Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2564. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_b chl.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; ---------------------------------- optimised_gauche_lowestenergy_bchl ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45601 -0.93025 -0.50514 C 0.95694 -1.09393 0.09346 H -0.39996 -0.43495 -1.46774 H -0.85184 -1.928 -0.68095 H 0.8713 -1.54644 1.07919 H 1.51082 -1.8035 -0.51673 C -1.39472 0.1156 -0.32163 C -2.26855 1.02065 -0.709 H -1.35001 -0.17115 0.71536 H -2.94355 1.4873 -0.01734 H -2.34644 1.33272 -1.7348 C 1.78696 0.16592 0.20988 C 2.61341 0.62881 -0.70347 H 2.55137 0.90279 0.39144 H 3.05202 1.2556 -1.45262 H 3.54388 0.30301 -1.12865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5432 estimate D2E/DX2 ! ! R2 R(1,3) 1.084 estimate D2E/DX2 ! ! R3 R(1,4) 1.0877 estimate D2E/DX2 ! ! R4 R(1,7) 1.4173 estimate D2E/DX2 ! ! R5 R(2,5) 1.088 estimate D2E/DX2 ! ! R6 R(2,6) 1.0875 estimate D2E/DX2 ! ! R7 R(2,12) 1.5132 estimate D2E/DX2 ! ! R8 R(7,8) 1.3163 estimate D2E/DX2 ! ! R9 R(7,9) 1.0768 estimate D2E/DX2 ! ! R10 R(8,10) 1.0732 estimate D2E/DX2 ! ! R11 R(8,11) 1.075 estimate D2E/DX2 ! ! R12 R(12,13) 1.3159 estimate D2E/DX2 ! ! R13 R(12,14) 1.0772 estimate D2E/DX2 ! ! R14 R(13,15) 1.0707 estimate D2E/DX2 ! ! R15 R(13,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2167 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.3735 estimate D2E/DX2 ! ! A3 A(2,1,7) 129.3806 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.1224 estimate D2E/DX2 ! ! A5 A(3,1,7) 79.1671 estimate D2E/DX2 ! ! A6 A(4,1,7) 117.1807 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.8729 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.5358 estimate D2E/DX2 ! ! A9 A(1,2,12) 116.3441 estimate D2E/DX2 ! ! A10 A(5,2,6) 106.0853 estimate D2E/DX2 ! ! A11 A(5,2,12) 108.6473 estimate D2E/DX2 ! ! A12 A(6,2,12) 107.8813 estimate D2E/DX2 ! ! A13 A(1,7,8) 155.3592 estimate D2E/DX2 ! ! A14 A(1,7,9) 84.3004 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.607 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.7906 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.903 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3064 estimate D2E/DX2 ! ! A19 A(2,12,13) 125.7317 estimate D2E/DX2 ! ! A20 A(13,12,14) 55.294 estimate D2E/DX2 ! ! A21 A(12,13,15) 161.5936 estimate D2E/DX2 ! ! A22 A(12,13,16) 135.4349 estimate D2E/DX2 ! ! A23 A(15,13,16) 62.97 estimate D2E/DX2 ! ! A24 L(2,12,14,13,-1) 181.0257 estimate D2E/DX2 ! ! A25 L(2,12,14,13,-2) 196.6691 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 177.1573 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -67.7901 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 54.0404 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -66.486 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 48.5666 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 170.3971 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 84.6834 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -160.2641 estimate D2E/DX2 ! ! D9 D(7,1,2,12) -38.4335 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 132.6103 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -60.6669 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 25.2656 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -168.0117 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -78.5446 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 88.1782 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -90.7365 estimate D2E/DX2 ! ! D17 D(5,2,12,13) 146.0294 estimate D2E/DX2 ! ! D18 D(6,2,12,13) 31.4385 estimate D2E/DX2 ! ! D19 D(1,7,8,10) 164.8411 estimate D2E/DX2 ! ! D20 D(1,7,8,11) -15.1071 estimate D2E/DX2 ! ! D21 D(9,7,8,10) 0.0801 estimate D2E/DX2 ! ! D22 D(9,7,8,11) -179.8681 estimate D2E/DX2 ! ! D23 D(2,12,13,15) 113.9696 estimate D2E/DX2 ! ! D24 D(2,12,13,16) -66.8655 estimate D2E/DX2 ! ! D25 D(14,12,13,15) -82.6994 estimate D2E/DX2 ! ! D26 D(14,12,13,16) 96.4654 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456006 -0.930246 -0.505141 2 6 0 0.956937 -1.093926 0.093455 3 1 0 -0.399960 -0.434945 -1.467741 4 1 0 -0.851840 -1.928001 -0.680953 5 1 0 0.871297 -1.546437 1.079194 6 1 0 1.510820 -1.803497 -0.516726 7 6 0 -1.394720 0.115602 -0.321625 8 6 0 -2.268555 1.020652 -0.709004 9 1 0 -1.350008 -0.171152 0.715363 10 1 0 -2.943555 1.487297 -0.017343 11 1 0 -2.346436 1.332725 -1.734797 12 6 0 1.786957 0.165920 0.209881 13 6 0 2.613409 0.628807 -0.703466 14 1 0 2.551372 0.902791 0.391439 15 1 0 3.052020 1.255603 -1.452624 16 1 0 3.543882 0.303011 -1.128655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543216 0.000000 3 H 1.084003 2.170889 0.000000 4 H 1.087708 2.137069 1.747125 0.000000 5 H 2.156743 1.088017 3.055877 2.492571 0.000000 6 H 2.152000 1.087473 2.535438 2.371631 1.738399 7 C 1.417272 2.676853 1.614382 2.144796 3.139984 8 C 2.670748 3.939439 2.487185 3.271456 4.432411 9 H 1.692658 2.561304 2.395437 2.298780 2.637798 10 H 3.502907 4.678550 3.502648 4.059545 4.995901 11 H 3.194811 4.488141 2.642867 3.738548 5.153826 12 C 2.596867 1.513176 2.821003 3.484443 2.127511 13 C 3.448374 2.519284 3.285738 4.306475 3.308250 14 H 3.634309 2.572527 3.735833 4.554696 3.048668 15 H 4.240508 3.507139 3.843742 5.096169 4.360858 16 H 4.231879 3.183908 4.026593 4.949770 3.929092 6 7 8 9 10 6 H 0.000000 7 C 3.487573 0.000000 8 C 4.721913 1.316346 0.000000 9 H 3.516665 1.076834 2.071943 0.000000 10 H 5.560590 2.091178 1.073209 2.413857 0.000000 11 H 5.118399 2.093850 1.075038 3.042663 1.824854 12 C 2.117265 3.226159 4.245244 3.195259 4.916850 13 C 2.677065 4.058852 4.897667 4.285053 5.664593 14 H 3.038339 4.086535 4.945358 4.059439 5.541026 15 H 3.550957 4.727818 5.377424 5.110152 6.169330 16 H 2.990848 5.007615 5.871588 5.251228 6.687630 11 12 13 14 15 11 H 0.000000 12 C 4.714673 0.000000 13 C 5.114607 1.315861 0.000000 14 H 5.356701 1.077159 1.130369 0.000000 15 H 5.406376 2.356208 1.070743 1.943115 0.000000 16 H 6.010289 2.212975 1.073643 1.911936 1.119963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629549 0.882228 0.389176 2 6 0 0.819999 1.084367 -0.100177 3 1 0 -0.660825 0.126520 1.165700 4 1 0 -0.953751 1.817746 0.839519 5 1 0 0.819590 1.808661 -0.912077 6 1 0 1.396977 1.534060 0.704478 7 6 0 -1.637480 0.023189 -0.115587 8 6 0 -2.598194 -0.872790 -0.031827 9 1 0 -1.518619 0.592635 -1.021774 10 1 0 -3.272540 -1.056503 -0.846250 11 1 0 -2.751517 -1.460137 0.855427 12 6 0 1.552864 -0.157167 -0.559746 13 6 0 2.293645 -0.937047 0.198225 14 1 0 2.264897 -0.875578 -0.930105 15 1 0 2.643545 -1.790693 0.741686 16 1 0 3.224538 -0.833397 0.723016 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7433728 1.8069524 1.5486886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6732256768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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 canonical form, NReq=4722507. 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) = -231.197298006 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.9974 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18647 -11.18232 -11.18019 -11.17107 -11.16520 Alpha occ. eigenvalues -- -11.16491 -1.15515 -1.10432 -1.00086 -0.91447 Alpha occ. eigenvalues -- -0.85682 -0.74599 -0.68022 -0.63525 -0.61059 Alpha occ. eigenvalues -- -0.57803 -0.56131 -0.54284 -0.49081 -0.46717 Alpha occ. eigenvalues -- -0.36731 -0.33744 -0.25191 Alpha virt. eigenvalues -- 0.10366 0.18116 0.26153 0.26822 0.30361 Alpha virt. eigenvalues -- 0.31710 0.32123 0.33769 0.35651 0.36521 Alpha virt. eigenvalues -- 0.38462 0.42630 0.44737 0.47828 0.56797 Alpha virt. eigenvalues -- 0.58246 0.61276 0.89848 0.92419 0.94749 Alpha virt. eigenvalues -- 0.96050 0.96696 1.00603 1.01482 1.04358 Alpha virt. eigenvalues -- 1.08021 1.12145 1.16164 1.18261 1.19449 Alpha virt. eigenvalues -- 1.22370 1.24299 1.27657 1.28814 1.29840 Alpha virt. eigenvalues -- 1.30950 1.34998 1.39047 1.39513 1.42546 Alpha virt. eigenvalues -- 1.45238 1.48141 1.57464 1.59526 1.62981 Alpha virt. eigenvalues -- 1.69530 1.74121 1.96963 2.05676 2.28659 Alpha virt. eigenvalues -- 2.58757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.655284 0.294116 0.364476 0.395844 -0.050065 -0.055082 2 C 0.294116 5.400112 -0.052824 -0.041969 0.361113 0.377854 3 H 0.364476 -0.052824 0.643732 -0.017593 0.004642 -0.003275 4 H 0.395844 -0.041969 -0.017593 0.450454 -0.001297 0.000773 5 H -0.050065 0.361113 0.004642 -0.001297 0.537848 -0.027280 6 H -0.055082 0.377854 -0.003275 0.000773 -0.027280 0.562149 7 C 0.172530 -0.052633 -0.208226 -0.041456 -0.002429 0.004937 8 C -0.030649 0.000126 -0.020935 -0.000634 -0.000094 0.000029 9 H -0.196107 -0.011792 0.033522 -0.001958 0.006218 -0.000210 10 H 0.002062 -0.000014 -0.000487 -0.000019 -0.000001 0.000000 11 H -0.001447 -0.000060 0.007172 -0.000041 0.000002 0.000000 12 C -0.065499 0.319912 -0.001949 0.002496 -0.045329 -0.079386 13 C 0.001086 -0.136191 0.003260 -0.000018 0.005716 0.004368 14 H -0.000395 0.009284 -0.000104 0.000007 -0.002071 0.001808 15 H 0.000001 0.002092 -0.000029 0.000000 -0.000019 -0.000815 16 H -0.000110 -0.007817 0.000061 0.000002 0.000137 0.006452 7 8 9 10 11 12 1 C 0.172530 -0.030649 -0.196107 0.002062 -0.001447 -0.065499 2 C -0.052633 0.000126 -0.011792 -0.000014 -0.000060 0.319912 3 H -0.208226 -0.020935 0.033522 -0.000487 0.007172 -0.001949 4 H -0.041456 -0.000634 -0.001958 -0.000019 -0.000041 0.002496 5 H -0.002429 -0.000094 0.006218 -0.000001 0.000002 -0.045329 6 H 0.004937 0.000029 -0.000210 0.000000 0.000000 -0.079386 7 C 5.512405 0.565886 0.379137 -0.053870 -0.067070 0.010563 8 C 0.565886 5.162461 -0.057756 0.411402 0.385442 0.000323 9 H 0.379137 -0.057756 0.638122 -0.007199 0.004443 -0.000397 10 H -0.053870 0.411402 -0.007199 0.445266 -0.025300 0.000004 11 H -0.067070 0.385442 0.004443 -0.025300 0.505436 -0.000006 12 C 0.010563 0.000323 -0.000397 0.000004 -0.000006 5.787142 13 C -0.000318 -0.000032 0.000080 0.000000 0.000001 0.126316 14 H 0.000151 0.000005 -0.000013 0.000000 0.000000 0.198525 15 H -0.000021 0.000001 0.000000 0.000000 0.000000 -0.019797 16 H 0.000029 0.000000 0.000000 0.000000 0.000000 -0.020543 13 14 15 16 1 C 0.001086 -0.000395 0.000001 -0.000110 2 C -0.136191 0.009284 0.002092 -0.007817 3 H 0.003260 -0.000104 -0.000029 0.000061 4 H -0.000018 0.000007 0.000000 0.000002 5 H 0.005716 -0.002071 -0.000019 0.000137 6 H 0.004368 0.001808 -0.000815 0.006452 7 C -0.000318 0.000151 -0.000021 0.000029 8 C -0.000032 0.000005 0.000001 0.000000 9 H 0.000080 -0.000013 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000001 0.000000 0.000000 0.000000 12 C 0.126316 0.198525 -0.019797 -0.020543 13 C 6.033117 -0.007563 0.408112 0.198547 14 H -0.007563 0.446296 -0.001107 -0.005879 15 H 0.408112 -0.001107 0.472463 -0.203412 16 H 0.198547 -0.005879 -0.203412 0.862752 Mulliken charges: 1 1 C -0.486046 2 C -0.461310 3 H 0.248556 4 H 0.255407 5 H 0.212908 6 H 0.207677 7 C -0.219618 8 C -0.415576 9 H 0.213909 10 H 0.228156 11 H 0.191427 12 C -0.212376 13 C -0.636483 14 H 0.361057 15 H 0.342530 16 H 0.169780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017917 2 C -0.040724 7 C -0.005709 8 C 0.004008 12 C 0.148680 13 C -0.124173 Electronic spatial extent (au): = 818.3053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9095 Y= 0.1987 Z= 1.1080 Tot= 2.2166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3388 YY= -37.6344 ZZ= -41.0755 XY= -2.2778 XZ= 0.7444 YZ= -2.4040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6774 YY= -0.6181 ZZ= -4.0592 XY= -2.2778 XZ= 0.7444 YZ= -2.4040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3882 YYY= 2.8036 ZZZ= 2.7978 XYY= 3.4599 XXY= -19.6024 XXZ= -0.0286 XZZ= 0.0586 YZZ= -0.9050 YYZ= 4.5208 XYZ= -4.7358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -767.8153 YYYY= -228.0151 ZZZZ= -99.8252 XXXY= -20.9306 XXXZ= 19.7196 YYYX= -9.4979 YYYZ= -5.7897 ZZZX= 3.1260 ZZZY= -5.0167 XXYY= -151.5193 XXZZ= -144.1196 YYZZ= -48.4378 XXYZ= -11.6454 YYXZ= 6.4330 ZZXY= -2.1490 N-N= 2.166732256768D+02 E-N=-9.708338997780D+02 KE= 2.317941356941D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.063716268 -0.003076793 -0.169824110 2 6 0.040444166 -0.026796407 0.049545688 3 1 0.060747442 -0.049897265 -0.051069839 4 1 -0.007518678 0.008062186 0.009146069 5 1 -0.003666501 -0.001168653 0.001069950 6 1 -0.009787021 -0.006249513 -0.006521386 7 6 -0.064561250 0.006138735 0.184278401 8 6 0.022237983 -0.012970864 -0.030496380 9 1 -0.051454301 0.053511258 0.042685051 10 1 0.005917444 0.000131436 0.001821410 11 1 -0.004127311 0.000047345 -0.003739088 12 6 -0.165816500 -0.022308775 -0.026897560 13 6 0.106040968 -0.016705766 -0.111412306 14 1 0.049650422 0.087879774 0.090329391 15 1 -0.050743475 0.102033435 0.030283974 16 1 0.008920343 -0.118630131 -0.009199266 ------------------------------------------------------------------- Cartesian Forces: Max 0.184278401 RMS 0.063443625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137560715 RMS 0.046477948 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00592 0.01803 0.01860 0.02498 Eigenvalues --- 0.02506 0.03195 0.03195 0.03202 0.03202 Eigenvalues --- 0.04170 0.05332 0.05720 0.06617 0.11587 Eigenvalues --- 0.11851 0.14165 0.15126 0.15942 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20986 0.21746 Eigenvalues --- 0.22059 0.22061 0.28236 0.31033 0.35043 Eigenvalues --- 0.35079 0.35106 0.35515 0.36340 0.36380 Eigenvalues --- 0.36601 0.36773 0.36827 0.37136 0.42874 Eigenvalues --- 0.62851 0.62974 RFO step: Lambda=-2.89473578D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.06770022 RMS(Int)= 0.00223594 Iteration 2 RMS(Cart)= 0.00243075 RMS(Int)= 0.00031312 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00031310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91626 -0.01597 0.00000 -0.01148 -0.01148 2.90478 R2 2.04847 0.02569 0.00000 0.01637 0.01637 2.06484 R3 2.05547 -0.00614 0.00000 -0.00394 -0.00394 2.05153 R4 2.67826 0.12070 0.00000 0.06904 0.06904 2.74730 R5 2.05605 0.00174 0.00000 0.00112 0.00112 2.05717 R6 2.05503 0.00275 0.00000 0.00177 0.00177 2.05679 R7 2.85949 -0.00370 0.00000 -0.00253 -0.00253 2.85695 R8 2.48753 -0.01521 0.00000 -0.00681 -0.00681 2.48073 R9 2.03492 0.02472 0.00000 0.01555 0.01555 2.05047 R10 2.02807 -0.00249 0.00000 -0.00156 -0.00156 2.02652 R11 2.03153 0.00388 0.00000 0.00243 0.00243 2.03396 R12 2.48662 0.09132 0.00000 0.04081 0.04081 2.52743 R13 2.03554 0.11058 0.00000 0.06958 0.06958 2.10512 R14 2.02341 0.01775 0.00000 0.01104 0.01104 2.03445 R15 2.02889 0.04737 0.00000 0.02961 0.02961 2.05850 A1 1.92364 -0.04835 0.00000 -0.04404 -0.04275 1.88089 A2 1.87402 0.03269 0.00000 0.02319 0.02289 1.89691 A3 2.25812 -0.06094 0.00000 -0.04765 -0.04799 2.21012 A4 1.86964 -0.01357 0.00000 -0.01330 -0.01373 1.85591 A5 1.38173 0.08635 0.00000 0.08785 0.08797 1.46970 A6 2.04519 0.01104 0.00000 0.00501 0.00461 2.04979 A7 1.90019 0.00829 0.00000 0.00571 0.00576 1.90595 A8 1.89431 -0.00147 0.00000 -0.00344 -0.00338 1.89092 A9 2.03059 -0.04201 0.00000 -0.03428 -0.03430 1.99629 A10 1.85154 -0.00040 0.00000 0.00176 0.00166 1.85319 A11 1.89625 0.01568 0.00000 0.01290 0.01282 1.90908 A12 1.88288 0.02320 0.00000 0.02026 0.02008 1.90297 A13 2.71153 -0.11064 0.00000 -0.08897 -0.08895 2.62258 A14 1.47132 0.13756 0.00000 0.11992 0.11994 1.59126 A15 2.08754 -0.02952 0.00000 -0.03275 -0.03260 2.05493 A16 2.12565 -0.00632 0.00000 -0.00578 -0.00578 2.11987 A17 2.12761 0.00534 0.00000 0.00488 0.00488 2.13249 A18 2.02993 0.00098 0.00000 0.00090 0.00090 2.03083 A19 2.19443 -0.04752 0.00000 -0.03137 -0.03137 2.16306 A20 0.96506 0.10245 0.00000 0.09941 0.09941 1.06448 A21 2.82034 -0.08336 0.00000 -0.07618 -0.07624 2.74410 A22 2.36378 -0.05006 0.00000 -0.04574 -0.04580 2.31798 A23 1.09903 0.13352 0.00000 0.12206 0.12200 1.22103 A24 3.15949 0.05493 0.00000 0.06804 0.06804 3.22753 A25 3.43252 0.01929 0.00000 0.02577 0.02577 3.45830 D1 3.09198 0.02282 0.00000 0.02723 0.02743 3.11941 D2 -1.18316 0.02595 0.00000 0.03051 0.03063 -1.15253 D3 0.94318 0.02588 0.00000 0.03043 0.03065 0.97383 D4 -1.16040 -0.00053 0.00000 0.00110 0.00104 -1.15936 D5 0.84765 0.00260 0.00000 0.00437 0.00423 0.85188 D6 2.97399 0.00252 0.00000 0.00430 0.00425 2.97824 D7 1.47800 -0.02911 0.00000 -0.03569 -0.03577 1.44224 D8 -2.79714 -0.02598 0.00000 -0.03242 -0.03257 -2.82971 D9 -0.67079 -0.02605 0.00000 -0.03249 -0.03255 -0.70334 D10 2.31449 0.00939 0.00000 0.01454 0.01423 2.32872 D11 -1.05884 0.01359 0.00000 0.02003 0.01906 -1.03978 D12 0.44097 0.00631 0.00000 0.00394 0.00515 0.44611 D13 -2.93236 0.01050 0.00000 0.00944 0.00998 -2.92238 D14 -1.37086 -0.01923 0.00000 -0.02304 -0.02294 -1.39380 D15 1.53900 -0.01504 0.00000 -0.01754 -0.01811 1.52089 D16 -1.58365 0.00068 0.00000 0.00000 0.00006 -1.58359 D17 2.54869 0.00747 0.00000 0.00685 0.00702 2.55571 D18 0.54870 -0.01208 0.00000 -0.01230 -0.01254 0.53617 D19 2.87702 0.00661 0.00000 0.00890 0.00934 2.88636 D20 -0.26367 0.00574 0.00000 0.00779 0.00823 -0.25544 D21 0.00140 0.00094 0.00000 0.00075 0.00031 0.00170 D22 -3.13929 0.00007 0.00000 -0.00036 -0.00080 -3.14009 D23 1.98915 0.02452 0.00000 0.03190 0.03190 2.02105 D24 -1.16702 0.05332 0.00000 0.06870 0.06870 -1.09833 D25 -1.44338 0.00523 0.00000 0.00613 0.00613 -1.43725 D26 1.68364 0.03403 0.00000 0.04292 0.04292 1.72656 Item Value Threshold Converged? Maximum Force 0.137561 0.000450 NO RMS Force 0.046478 0.000300 NO Maximum Displacement 0.220191 0.001800 NO RMS Displacement 0.067769 0.001200 NO Predicted change in Energy=-1.097374D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433497 -0.954169 -0.523282 2 6 0 0.965645 -1.117374 0.092005 3 1 0 -0.315610 -0.470913 -1.496159 4 1 0 -0.844195 -1.939736 -0.719659 5 1 0 0.873371 -1.577313 1.074356 6 1 0 1.529117 -1.819355 -0.519837 7 6 0 -1.373706 0.124476 -0.266212 8 6 0 -2.217275 1.029898 -0.704275 9 1 0 -1.397174 -0.118054 0.791135 10 1 0 -2.907345 1.517804 -0.044152 11 1 0 -2.256485 1.323962 -1.738908 12 6 0 1.748469 0.170383 0.212474 13 6 0 2.571570 0.635079 -0.733758 14 1 0 2.505867 0.940197 0.485767 15 1 0 2.935500 1.311624 -1.487996 16 1 0 3.491363 0.247695 -1.170244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537143 0.000000 3 H 1.092668 2.140511 0.000000 4 H 1.085624 2.147231 1.743501 0.000000 5 H 2.156074 1.088610 3.040615 2.509955 0.000000 6 H 2.144857 1.088407 2.484857 2.384750 1.740701 7 C 1.453807 2.672653 1.728243 2.178754 3.121308 8 C 2.674163 3.921201 2.548695 3.271745 4.417371 9 H 1.831790 2.659010 2.554605 2.430393 2.713858 10 H 3.529893 4.686443 3.574970 4.082583 5.012447 11 H 3.160841 4.437847 2.654713 3.699345 5.111540 12 C 2.562602 1.511835 2.755197 3.470358 2.136136 13 C 3.405942 2.516341 3.184381 4.277538 3.323829 14 H 3.639596 2.600179 3.725586 4.579300 3.057669 15 H 4.173084 3.503822 3.707725 5.044580 4.377669 16 H 4.155425 3.136230 3.887886 4.876981 3.901636 6 7 8 9 10 6 H 0.000000 7 C 3.502740 0.000000 8 C 4.710384 1.312744 0.000000 9 H 3.629911 1.085060 2.055873 0.000000 10 H 5.571813 2.083920 1.072386 2.377888 0.000000 11 H 5.069256 2.094492 1.076325 3.036271 1.825757 12 C 2.131538 3.158991 4.160087 3.211404 4.853659 13 C 2.675205 4.005561 4.805184 4.317805 5.592251 14 H 3.095224 4.035091 4.871583 4.055474 5.469671 15 H 3.566269 4.633717 5.219644 5.100047 6.022129 16 H 2.923377 4.949884 5.780788 5.280016 6.620024 11 12 13 14 15 11 H 0.000000 12 C 4.601988 0.000000 13 C 4.979458 1.337458 0.000000 14 H 5.270337 1.113981 1.258831 0.000000 15 H 5.198060 2.367081 1.076584 2.053846 0.000000 16 H 5.875328 2.226110 1.089314 2.047714 1.241731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600573 0.901763 0.413650 2 6 0 0.833028 1.098153 -0.105032 3 1 0 -0.567616 0.154096 1.209785 4 1 0 -0.932709 1.826007 0.876294 5 1 0 0.823962 1.823804 -0.916463 6 1 0 1.427767 1.541317 0.691536 7 6 0 -1.618376 0.034679 -0.157134 8 6 0 -2.555444 -0.872933 -0.010706 9 1 0 -1.574477 0.567487 -1.101350 10 1 0 -3.255560 -1.086053 -0.794561 11 1 0 -2.665188 -1.442523 0.895936 12 6 0 1.506084 -0.171461 -0.574842 13 6 0 2.243706 -0.961128 0.213278 14 1 0 2.205311 -0.901093 -1.043534 15 1 0 2.514404 -1.854887 0.748957 16 1 0 3.173560 -0.802592 0.758111 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4850203 1.8634195 1.5876693 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0265548474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002864 -0.002006 0.003172 Ang= 0.54 deg. 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 canonical form, NReq=4722464. 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) = -231.300742593 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038758305 0.028846004 -0.141731901 2 6 0.036621993 -0.023187881 0.052826983 3 1 0.042108924 -0.041787825 -0.032604497 4 1 -0.008342395 0.005849205 0.010864482 5 1 -0.003104521 -0.000594455 0.000241972 6 1 -0.006618261 -0.003362879 -0.005257684 7 6 -0.038933242 -0.020540716 0.155798986 8 6 0.017752928 -0.008009185 -0.031227152 9 1 -0.033552100 0.038641312 0.021386615 10 1 0.005131728 0.000882812 0.001890213 11 1 -0.003467830 -0.000613748 -0.002173631 12 6 -0.098154686 0.014574489 -0.041880548 13 6 0.094704983 -0.030261416 -0.086916366 14 1 0.009309025 0.047648644 0.063983814 15 1 -0.045025407 0.089982364 0.040795409 16 1 -0.007189443 -0.098066726 -0.005996694 ------------------------------------------------------------------- Cartesian Forces: Max 0.155798986 RMS 0.049929640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116750245 RMS 0.034350624 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-01 DEPred=-1.10D-01 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7375D-01 Trust test= 9.43D-01 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13081357 RMS(Int)= 0.01072581 Iteration 2 RMS(Cart)= 0.01283813 RMS(Int)= 0.00189608 Iteration 3 RMS(Cart)= 0.00015906 RMS(Int)= 0.00189131 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00189131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90478 -0.01024 -0.02295 0.00000 -0.02295 2.88183 R2 2.06484 0.01509 0.03275 0.00000 0.03275 2.09759 R3 2.05153 -0.00412 -0.00788 0.00000 -0.00788 2.04366 R4 2.74730 0.06777 0.13808 0.00000 0.13808 2.88538 R5 2.05717 0.00073 0.00224 0.00000 0.00224 2.05941 R6 2.05679 0.00170 0.00353 0.00000 0.00353 2.06032 R7 2.85695 -0.00606 -0.00507 0.00000 -0.00507 2.85189 R8 2.48073 -0.00730 -0.01361 0.00000 -0.01361 2.46712 R9 2.05047 0.01293 0.03109 0.00000 0.03109 2.08156 R10 2.02652 -0.00174 -0.00311 0.00000 -0.00311 2.02340 R11 2.03396 0.00205 0.00486 0.00000 0.00486 2.03882 R12 2.52743 0.04970 0.08162 0.00000 0.08162 2.60905 R13 2.10512 0.05495 0.13917 0.00000 0.13917 2.24429 R14 2.03445 0.01275 0.02207 0.00000 0.02207 2.05652 R15 2.05850 0.03121 0.05923 0.00000 0.05923 2.11773 A1 1.88089 -0.03071 -0.08550 0.00000 -0.07759 1.80330 A2 1.89691 0.02678 0.04577 0.00000 0.04376 1.94067 A3 2.21012 -0.04884 -0.09598 0.00000 -0.09697 2.11316 A4 1.85591 -0.01121 -0.02746 0.00000 -0.02988 1.82603 A5 1.46970 0.06513 0.17594 0.00000 0.17600 1.64570 A6 2.04979 0.00560 0.00921 0.00000 0.00605 2.05584 A7 1.90595 0.00651 0.01152 0.00000 0.01181 1.91776 A8 1.89092 -0.00011 -0.00676 0.00000 -0.00638 1.88454 A9 1.99629 -0.03340 -0.06860 0.00000 -0.06866 1.92763 A10 1.85319 -0.00015 0.00331 0.00000 0.00263 1.85582 A11 1.90908 0.01285 0.02564 0.00000 0.02510 1.93417 A12 1.90297 0.01647 0.04017 0.00000 0.03904 1.94201 A13 2.62258 -0.08948 -0.17790 0.00000 -0.17761 2.44497 A14 1.59126 0.09923 0.23988 0.00000 0.23986 1.83111 A15 2.05493 -0.01146 -0.06521 0.00000 -0.06438 1.99055 A16 2.11987 -0.00498 -0.01156 0.00000 -0.01156 2.10831 A17 2.13249 0.00422 0.00977 0.00000 0.00976 2.14226 A18 2.03083 0.00076 0.00179 0.00000 0.00179 2.03262 A19 2.16306 -0.02795 -0.06275 0.00000 -0.06275 2.10031 A20 1.06448 0.07371 0.19883 0.00000 0.19883 1.26331 A21 2.74410 -0.07803 -0.15248 0.00000 -0.15306 2.59103 A22 2.31798 -0.03888 -0.09161 0.00000 -0.09219 2.22580 A23 1.22103 0.11675 0.24399 0.00000 0.24341 1.46444 A24 3.22753 0.04576 0.13608 0.00000 0.13608 3.36362 A25 3.45830 0.01716 0.05155 0.00000 0.05155 3.50984 D1 3.11941 0.01708 0.05487 0.00000 0.05619 -3.10758 D2 -1.15253 0.02029 0.06126 0.00000 0.06209 -1.09045 D3 0.97383 0.01897 0.06129 0.00000 0.06272 1.03655 D4 -1.15936 0.00158 0.00207 0.00000 0.00167 -1.15769 D5 0.85188 0.00479 0.00846 0.00000 0.00757 0.85944 D6 2.97824 0.00347 0.00850 0.00000 0.00820 2.98644 D7 1.44224 -0.02456 -0.07153 0.00000 -0.07206 1.37018 D8 -2.82971 -0.02135 -0.06514 0.00000 -0.06617 -2.89587 D9 -0.70334 -0.02267 -0.06511 0.00000 -0.06554 -0.76888 D10 2.32872 0.00812 0.02846 0.00000 0.02607 2.35478 D11 -1.03978 0.01154 0.03812 0.00000 0.03217 -1.00761 D12 0.44611 0.00436 0.01029 0.00000 0.01742 0.46353 D13 -2.92238 0.00778 0.01995 0.00000 0.02352 -2.89886 D14 -1.39380 -0.01647 -0.04587 0.00000 -0.04527 -1.43907 D15 1.52089 -0.01305 -0.03621 0.00000 -0.03917 1.48173 D16 -1.58359 0.00087 0.00013 0.00000 0.00054 -1.58304 D17 2.55571 0.00626 0.01403 0.00000 0.01502 2.57072 D18 0.53617 -0.00981 -0.02508 0.00000 -0.02648 0.50969 D19 2.88636 0.00684 0.01868 0.00000 0.02117 2.90754 D20 -0.25544 0.00573 0.01646 0.00000 0.01896 -0.23648 D21 0.00170 0.00083 0.00061 0.00000 -0.00188 -0.00018 D22 -3.14009 -0.00028 -0.00161 0.00000 -0.00410 3.13899 D23 2.02105 0.02772 0.06380 0.00000 0.06381 2.08486 D24 -1.09833 0.05043 0.13740 0.00000 0.13738 -0.96094 D25 -1.43725 0.01056 0.01225 0.00000 0.01227 -1.42498 D26 1.72656 0.03327 0.08585 0.00000 0.08584 1.81240 Item Value Threshold Converged? Maximum Force 0.116750 0.000450 NO RMS Force 0.034351 0.000300 NO Maximum Displacement 0.436916 0.001800 NO RMS Displacement 0.135575 0.001200 NO Predicted change in Energy=-1.195713D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386745 -0.990164 -0.567280 2 6 0 0.982005 -1.151611 0.085465 3 1 0 -0.148240 -0.540606 -1.553742 4 1 0 -0.823027 -1.951113 -0.803463 5 1 0 0.873605 -1.623331 1.061878 6 1 0 1.566595 -1.840598 -0.524660 7 6 0 -1.329473 0.137174 -0.152886 8 6 0 -2.108734 1.038165 -0.687118 9 1 0 -1.482740 -0.004565 0.928664 10 1 0 -2.821216 1.570064 -0.090515 11 1 0 -2.075417 1.290919 -1.735464 12 6 0 1.668039 0.186860 0.209570 13 6 0 2.490351 0.645334 -0.800282 14 1 0 2.389410 1.006094 0.677470 15 1 0 2.704294 1.405724 -1.548852 16 1 0 3.376907 0.125857 -1.247528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524998 0.000000 3 H 1.109998 2.082734 0.000000 4 H 1.081456 2.165072 1.734297 0.000000 5 H 2.154886 1.089795 3.009639 2.542734 0.000000 6 H 2.130866 1.090276 2.385298 2.408368 1.744862 7 C 1.526876 2.657199 1.953739 2.245146 3.070599 8 C 2.663405 3.865834 2.662160 3.256128 4.363129 9 H 2.100110 2.846343 2.868898 2.687850 2.861906 10 H 3.564930 4.680061 3.706854 4.110930 5.017716 11 H 3.069138 4.316198 2.664868 3.598316 5.001470 12 C 2.492191 1.509154 2.633884 3.435487 2.152752 13 C 3.317654 2.507721 2.989368 4.209516 3.350873 14 H 3.638885 2.643284 3.716215 4.610639 3.059299 15 H 4.032157 3.489589 3.453285 4.926049 4.398012 16 H 3.984133 3.023962 3.600639 4.706426 3.828777 6 7 8 9 10 6 H 0.000000 7 C 3.526614 0.000000 8 C 4.671372 1.305541 0.000000 9 H 3.844686 1.101513 2.022352 0.000000 10 H 5.574404 2.069387 1.070739 2.304279 0.000000 11 H 4.953453 2.095737 1.078899 3.021113 1.827565 12 C 2.158697 3.019755 3.974013 3.237460 4.707092 13 C 2.666300 3.907481 4.617219 4.381448 5.437981 14 H 3.197781 3.908274 4.700684 4.009748 5.297026 15 H 3.589142 4.453002 4.903359 5.065399 5.717081 16 H 2.768883 4.832017 5.589153 5.326256 6.468473 11 12 13 14 15 11 H 0.000000 12 C 4.360684 0.000000 13 C 4.705060 1.380652 0.000000 14 H 5.083115 1.187625 1.524496 0.000000 15 H 4.784731 2.377290 1.088266 2.283718 0.000000 16 H 5.596722 2.246573 1.120655 2.335720 1.476911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539596 0.930097 0.464314 2 6 0 0.855864 1.114510 -0.122457 3 1 0 -0.375514 0.209968 1.292919 4 1 0 -0.881471 1.833233 0.951155 5 1 0 0.823148 1.839374 -0.935571 6 1 0 1.491003 1.548783 0.650011 7 6 0 -1.581116 0.061587 -0.237311 8 6 0 -2.462905 -0.861730 0.035399 9 1 0 -1.689361 0.503403 -1.240512 10 1 0 -3.209498 -1.135644 -0.681576 11 1 0 -2.484395 -1.388234 0.976863 12 6 0 1.404346 -0.206643 -0.603360 13 6 0 2.147390 -1.003472 0.244666 14 1 0 2.050568 -0.942205 -1.275519 15 1 0 2.261732 -1.954888 0.760470 16 1 0 3.069896 -0.719881 0.814249 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0788044 1.9852449 1.6779897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4750558565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.006834 -0.005358 0.006796 Ang= 1.26 deg. 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 canonical form, NReq=4722591. 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) = -231.433731433 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010843723 0.062565064 -0.091709931 2 6 0.027335058 -0.019256004 0.055371762 3 1 0.008760117 -0.023990174 -0.003258240 4 1 -0.009885653 0.001492905 0.013727844 5 1 -0.001559396 0.000996596 -0.000652190 6 1 -0.000882102 0.002081844 -0.002845075 7 6 -0.010679905 -0.049426498 0.097900305 8 6 0.008752554 0.002361849 -0.032461912 9 1 -0.002929476 0.011286109 -0.007331153 10 1 0.003251041 0.003213154 0.001527203 11 1 -0.002892300 -0.001874955 0.000656279 12 6 0.014748358 0.065968678 -0.049907952 13 6 0.063490108 -0.053822374 -0.066275329 14 1 -0.050069351 -0.005607324 0.037177242 15 1 -0.024897473 0.057500091 0.051857278 16 1 -0.033385304 -0.053488961 -0.003776131 ------------------------------------------------------------------- Cartesian Forces: Max 0.097900305 RMS 0.036515973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074525260 RMS 0.021496530 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.003 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.67651. Iteration 1 RMS(Cart)= 0.18124481 RMS(Int)= 0.04574412 Iteration 2 RMS(Cart)= 0.07709080 RMS(Int)= 0.00685161 Iteration 3 RMS(Cart)= 0.00434702 RMS(Int)= 0.00584381 Iteration 4 RMS(Cart)= 0.00001177 RMS(Int)= 0.00584380 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00584380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88183 0.00488 -0.03848 0.00000 -0.03848 2.84335 R2 2.09759 -0.00494 0.05490 0.00000 0.05490 2.15249 R3 2.04366 -0.00034 -0.01321 0.00000 -0.01321 2.03045 R4 2.88538 -0.00629 0.23149 0.00000 0.23149 3.11687 R5 2.05941 -0.00086 0.00375 0.00000 0.00375 2.06317 R6 2.06032 -0.00020 0.00592 0.00000 0.00592 2.06624 R7 2.85189 -0.00688 -0.00849 0.00000 -0.00849 2.84339 R8 2.46712 0.00951 -0.02282 0.00000 -0.02282 2.44430 R9 2.08156 -0.00824 0.05213 0.00000 0.05213 2.13368 R10 2.02340 0.00028 -0.00522 0.00000 -0.00522 2.01819 R11 2.03882 -0.00117 0.00816 0.00000 0.00816 2.04698 R12 2.60905 -0.00013 0.13684 0.00000 0.13684 2.74590 R13 2.24429 -0.01963 0.23331 0.00000 0.23331 2.47760 R14 2.05652 -0.00039 0.03701 0.00000 0.03701 2.09353 R15 2.11773 -0.00011 0.09929 0.00000 0.09929 2.21702 A1 1.80330 -0.00294 -0.13009 0.00000 -0.10519 1.69811 A2 1.94067 0.01413 0.07337 0.00000 0.06601 2.00668 A3 2.11316 -0.02461 -0.16257 0.00000 -0.15982 1.95334 A4 1.82603 -0.00493 -0.05009 0.00000 -0.05718 1.76885 A5 1.64570 0.02767 0.29507 0.00000 0.29127 1.93697 A6 2.05584 -0.00315 0.01014 0.00000 -0.00219 2.05366 A7 1.91776 0.00249 0.01980 0.00000 0.02075 1.93851 A8 1.88454 0.00120 -0.01070 0.00000 -0.00931 1.87523 A9 1.92763 -0.01290 -0.11510 0.00000 -0.11503 1.81260 A10 1.85582 0.00086 0.00441 0.00000 0.00224 1.85806 A11 1.93417 0.00571 0.04208 0.00000 0.04027 1.97445 A12 1.94201 0.00315 0.06546 0.00000 0.06170 2.00371 A13 2.44497 -0.05265 -0.29776 0.00000 -0.29619 2.14878 A14 1.83111 0.03726 0.40212 0.00000 0.40164 2.23275 A15 1.99055 0.01497 -0.10793 0.00000 -0.10548 1.88507 A16 2.10831 -0.00142 -0.01938 0.00000 -0.01938 2.08892 A17 2.14226 0.00167 0.01637 0.00000 0.01637 2.15862 A18 2.03262 -0.00026 0.00301 0.00000 0.00300 2.03562 A19 2.10031 -0.02084 -0.10520 0.00000 -0.10520 1.99511 A20 1.26331 0.07274 0.33334 0.00000 0.33334 1.59665 A21 2.59103 -0.05672 -0.25661 0.00000 -0.26022 2.33082 A22 2.22580 -0.01855 -0.15455 0.00000 -0.15818 2.06762 A23 1.46444 0.07453 0.40808 0.00000 0.40441 1.86885 A24 3.36362 0.05190 0.22814 0.00000 0.22814 3.59176 A25 3.50984 0.00996 0.08642 0.00000 0.08642 3.59626 D1 -3.10758 0.00665 0.09420 0.00000 0.09857 -3.00901 D2 -1.09045 0.00967 0.10409 0.00000 0.10706 -0.98339 D3 1.03655 0.00640 0.10515 0.00000 0.10995 1.14649 D4 -1.15769 0.00527 0.00280 0.00000 0.00165 -1.15604 D5 0.85944 0.00829 0.01269 0.00000 0.01014 0.86958 D6 2.98644 0.00502 0.01374 0.00000 0.01303 2.99946 D7 1.37018 -0.01585 -0.12081 0.00000 -0.12306 1.24711 D8 -2.89587 -0.01283 -0.11093 0.00000 -0.11458 -3.01045 D9 -0.76888 -0.01611 -0.10987 0.00000 -0.11169 -0.88057 D10 2.35478 0.00654 0.04370 0.00000 0.03401 2.38879 D11 -1.00761 0.01038 0.05393 0.00000 0.03620 -0.97141 D12 0.46353 -0.00131 0.02920 0.00000 0.04885 0.51238 D13 -2.89886 0.00252 0.03943 0.00000 0.05104 -2.84782 D14 -1.43907 -0.01090 -0.07589 0.00000 -0.07379 -1.51286 D15 1.48173 -0.00707 -0.06566 0.00000 -0.07160 1.41012 D16 -1.58304 0.00079 0.00091 0.00000 0.00215 -1.58089 D17 2.57072 0.00256 0.02517 0.00000 0.02797 2.59869 D18 0.50969 -0.00420 -0.04439 0.00000 -0.04842 0.46126 D19 2.90754 0.00657 0.03550 0.00000 0.04268 2.95021 D20 -0.23648 0.00514 0.03178 0.00000 0.03896 -0.19752 D21 -0.00018 0.00173 -0.00316 0.00000 -0.01033 -0.01051 D22 3.13899 0.00030 -0.00687 0.00000 -0.01405 3.12494 D23 2.08486 0.03069 0.10698 0.00000 0.10725 2.19211 D24 -0.96094 0.04460 0.23033 0.00000 0.23006 -0.73088 D25 -1.42498 0.02073 0.02056 0.00000 0.02083 -1.40415 D26 1.81240 0.03464 0.14391 0.00000 0.14364 1.95604 Item Value Threshold Converged? Maximum Force 0.074525 0.000450 NO RMS Force 0.021497 0.000300 NO Maximum Displacement 0.680078 0.001800 NO RMS Displacement 0.226078 0.001200 NO Predicted change in Energy=-3.347313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303327 -1.009644 -0.656108 2 6 0 1.006675 -1.170610 0.066328 3 1 0 0.122005 -0.641462 -1.646548 4 1 0 -0.771980 -1.928855 -0.955936 5 1 0 0.864115 -1.654984 1.034340 6 1 0 1.628520 -1.844839 -0.528872 7 6 0 -1.254408 0.142437 0.042893 8 6 0 -1.916475 1.020641 -0.637900 9 1 0 -1.601427 0.198533 1.115875 10 1 0 -2.648273 1.626320 -0.149838 11 1 0 -1.772134 1.192733 -1.697571 12 6 0 1.530352 0.235360 0.180403 13 6 0 2.372329 0.651908 -0.928184 14 1 0 2.116163 1.085028 0.989009 15 1 0 2.344413 1.511152 -1.626934 16 1 0 3.159065 -0.109515 -1.349701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504636 0.000000 3 H 1.139051 1.999146 0.000000 4 H 1.074468 2.187138 1.712757 0.000000 5 H 2.153369 1.091782 2.960593 2.590948 0.000000 6 H 2.108500 1.093408 2.228656 2.439640 1.750426 7 C 1.649377 2.614791 2.315862 2.349606 2.949886 8 C 2.593190 3.720527 2.816976 3.179708 4.205596 9 H 2.506926 3.127026 3.362556 3.083207 3.085623 10 H 3.564180 4.607405 3.880388 4.099943 4.950363 11 H 2.844732 4.051976 2.637164 3.360750 4.745802 12 C 2.369000 1.504660 2.467794 3.357949 2.178641 13 C 3.161315 2.485083 2.693104 4.067896 3.383482 14 H 3.598331 2.677724 3.728752 4.605178 3.012862 15 H 3.782517 3.442169 3.094063 4.689967 4.392957 16 H 3.644100 2.786368 3.097551 4.349502 3.652249 6 7 8 9 10 6 H 0.000000 7 C 3.547880 0.000000 8 C 4.559589 1.293466 0.000000 9 H 4.160903 1.129096 1.962356 0.000000 10 H 5.521192 2.044972 1.067979 2.176348 0.000000 11 H 4.707138 2.097708 1.083215 2.988821 1.830599 12 C 2.199985 2.789700 3.628623 3.268715 4.416416 13 C 2.635611 3.788900 4.314402 4.491598 5.173175 14 H 3.335547 3.625515 4.348925 3.823929 4.928470 15 H 3.602904 4.196809 4.401585 4.981527 5.207877 16 H 2.455133 4.634818 5.248335 5.369939 6.178832 11 12 13 14 15 11 H 0.000000 12 C 3.917877 0.000000 13 C 4.249825 1.453067 0.000000 14 H 4.727384 1.311089 1.982131 0.000000 15 H 4.129447 2.357288 1.107850 2.660233 0.000000 16 H 5.112102 2.261165 1.173199 2.825623 1.834959 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427822 0.939251 0.552388 2 6 0 0.879507 1.110398 -0.172545 3 1 0 -0.037203 0.291610 1.404101 4 1 0 -0.767769 1.807719 1.085945 5 1 0 0.784711 1.829849 -0.988260 6 1 0 1.593798 1.538058 0.536282 7 6 0 -1.532420 0.117337 -0.355778 8 6 0 -2.291408 -0.812789 0.125736 9 1 0 -1.901990 0.367346 -1.392972 10 1 0 -3.103962 -1.187202 -0.457488 11 1 0 -2.152670 -1.254360 1.105083 12 6 0 1.213853 -0.278391 -0.645280 13 6 0 2.013236 -1.052223 0.289372 14 1 0 1.670336 -0.970191 -1.661150 15 1 0 1.885692 -2.045880 0.762351 16 1 0 2.899379 -0.518447 0.842752 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6773397 2.2040852 1.8643328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3779853478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.012645 -0.015056 0.011715 Ang= 2.62 deg. 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 canonical form, NReq=4722915. 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) = -231.490686311 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002254018 0.058041669 -0.028992529 2 6 0.013972847 -0.023999522 0.057339587 3 1 -0.032451961 0.006236997 0.022178558 4 1 -0.013154646 -0.006360513 0.017981161 5 1 0.000383690 0.003564793 -0.001451285 6 1 0.006330022 0.009958550 0.001747475 7 6 0.001603096 -0.052697065 0.013694164 8 6 -0.007495874 0.023234019 -0.037482911 9 1 0.030670830 -0.025872907 -0.022024900 10 1 -0.000495196 0.008300214 -0.000549293 11 1 -0.003376938 -0.003130424 0.005255466 12 6 0.126184567 0.091939356 -0.042825160 13 6 -0.000220755 -0.061747360 -0.003797739 14 1 -0.076477952 -0.048957556 -0.025365704 15 1 0.010160788 0.008439731 0.046045758 16 1 -0.053378500 0.013050017 -0.001752651 ------------------------------------------------------------------- Cartesian Forces: Max 0.126184567 RMS 0.035932837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081543016 RMS 0.024241352 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00592 0.01819 0.01860 0.02334 Eigenvalues --- 0.03152 0.03195 0.03196 0.03311 0.03720 Eigenvalues --- 0.05502 0.06067 0.06147 0.06312 0.09928 Eigenvalues --- 0.10256 0.13145 0.13562 0.15223 0.15967 Eigenvalues --- 0.16000 0.16000 0.16551 0.19473 0.21471 Eigenvalues --- 0.21797 0.23134 0.29003 0.31093 0.34548 Eigenvalues --- 0.35044 0.35087 0.35112 0.35620 0.36438 Eigenvalues --- 0.36604 0.36824 0.36983 0.37860 0.40910 Eigenvalues --- 0.61912 0.63649 RFO step: Lambda=-1.07185713D-01 EMin= 2.29994549D-03 Quartic linear search produced a step of -0.19219. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.13636551 RMS(Int)= 0.01259951 Iteration 2 RMS(Cart)= 0.01716355 RMS(Int)= 0.00059009 Iteration 3 RMS(Cart)= 0.00027481 RMS(Int)= 0.00055447 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00055447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84335 0.03867 0.00740 0.06989 0.07728 2.92063 R2 2.15249 -0.02939 -0.01055 -0.04731 -0.05786 2.09463 R3 2.03045 0.00616 0.00254 0.00917 0.01171 2.04216 R4 3.11687 -0.06452 -0.04449 -0.09443 -0.13892 2.97796 R5 2.06317 -0.00292 -0.00072 -0.00490 -0.00562 2.05755 R6 2.06624 -0.00349 -0.00114 -0.00537 -0.00651 2.05973 R7 2.84339 0.00263 0.00163 -0.00059 0.00104 2.84444 R8 2.44430 0.04236 0.00439 0.04244 0.04683 2.49112 R9 2.13368 -0.03164 -0.01002 -0.05161 -0.06163 2.07205 R10 2.01819 0.00480 0.00100 0.00697 0.00798 2.02616 R11 2.04698 -0.00609 -0.00157 -0.00951 -0.01108 2.03590 R12 2.74590 -0.06761 -0.02630 -0.06731 -0.09361 2.65229 R13 2.47760 -0.08154 -0.04484 -0.13761 -0.18245 2.29515 R14 2.09353 -0.02275 -0.00711 -0.03295 -0.04006 2.05347 R15 2.21702 -0.04364 -0.01908 -0.06481 -0.08389 2.13313 A1 1.69811 0.02139 0.02022 0.08145 0.09969 1.79780 A2 2.00668 -0.00802 -0.01269 -0.01698 -0.02874 1.97793 A3 1.95334 0.01232 0.03071 0.00551 0.03567 1.98901 A4 1.76885 0.00687 0.01099 0.02499 0.03566 1.80451 A5 1.93697 -0.01681 -0.05598 -0.01125 -0.06968 1.86729 A6 2.05366 -0.01151 0.00042 -0.05403 -0.05323 2.00043 A7 1.93851 -0.00775 -0.00399 -0.01004 -0.01406 1.92445 A8 1.87523 0.00032 0.00179 0.00754 0.00991 1.88515 A9 1.81260 0.02871 0.02211 0.05068 0.07289 1.88549 A10 1.85806 0.00386 -0.00043 0.00822 0.00742 1.86549 A11 1.97445 -0.00775 -0.00774 -0.00927 -0.01738 1.95706 A12 2.00371 -0.01724 -0.01186 -0.04627 -0.05845 1.94526 A13 2.14878 -0.00310 0.05692 -0.03964 0.01712 2.16591 A14 2.23275 -0.03241 -0.07719 -0.06019 -0.13765 2.09510 A15 1.88507 0.03598 0.02027 0.10418 0.12439 2.00946 A16 2.08892 0.00571 0.00373 0.01305 0.01676 2.10568 A17 2.15862 -0.00260 -0.00315 -0.00512 -0.00828 2.15034 A18 2.03562 -0.00312 -0.00058 -0.00798 -0.00857 2.02706 A19 1.99511 0.00413 0.02022 0.04272 0.06294 2.05805 A20 1.59665 0.04888 -0.06406 0.25002 0.18596 1.78260 A21 2.33082 -0.01767 0.05001 -0.09801 -0.04740 2.28342 A22 2.06762 0.00187 0.03040 -0.01150 0.01951 2.08712 A23 1.86885 0.01482 -0.07772 0.10058 0.02348 1.89233 A24 3.59176 0.05300 -0.04385 0.29274 0.24889 3.84065 A25 3.59626 0.00192 -0.01661 0.03217 0.01556 3.61182 D1 -3.00901 -0.00631 -0.01894 -0.01433 -0.03273 -3.04174 D2 -0.98339 -0.00567 -0.02057 -0.00549 -0.02573 -1.00911 D3 1.14649 -0.01037 -0.02113 -0.02870 -0.04925 1.09724 D4 -1.15604 0.01050 -0.00032 0.05201 0.05171 -1.10433 D5 0.86958 0.01115 -0.00195 0.06085 0.05871 0.92829 D6 2.99946 0.00644 -0.00250 0.03764 0.03518 3.03465 D7 1.24711 -0.00243 0.02365 -0.04512 -0.02184 1.22527 D8 -3.01045 -0.00179 0.02202 -0.03627 -0.01484 -3.02529 D9 -0.88057 -0.00649 0.02146 -0.05948 -0.03837 -0.91894 D10 2.38879 0.00791 -0.00654 0.03927 0.03390 2.42270 D11 -0.97141 0.01530 -0.00696 0.07978 0.07327 -0.89814 D12 0.51238 -0.01517 -0.00939 -0.05534 -0.06470 0.44769 D13 -2.84782 -0.00778 -0.00981 -0.01483 -0.02533 -2.87315 D14 -1.51286 -0.00341 0.01418 -0.04275 -0.02869 -1.54155 D15 1.41012 0.00397 0.01376 -0.00224 0.01067 1.42080 D16 -1.58089 -0.00205 -0.00041 -0.00333 -0.00312 -1.58401 D17 2.59869 -0.00689 -0.00538 -0.01866 -0.02370 2.57500 D18 0.46126 0.00801 0.00931 0.01477 0.02311 0.48437 D19 2.95021 0.00423 -0.00820 0.03918 0.03156 2.98178 D20 -0.19752 0.00258 -0.00749 0.02847 0.02156 -0.17596 D21 -0.01051 0.00491 0.00199 0.02061 0.02201 0.01150 D22 3.12494 0.00326 0.00270 0.00989 0.01201 3.13695 D23 2.19211 0.02967 -0.02061 0.20448 0.18382 2.37593 D24 -0.73088 0.03414 -0.04421 0.25158 0.20742 -0.52347 D25 -1.40415 0.02775 -0.00400 0.17231 0.16826 -1.23589 D26 1.95604 0.03222 -0.02761 0.21941 0.19186 2.14789 Item Value Threshold Converged? Maximum Force 0.081543 0.000450 NO RMS Force 0.024241 0.000300 NO Maximum Displacement 0.429765 0.001800 NO RMS Displacement 0.138596 0.001200 NO Predicted change in Energy=-8.199537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339799 -0.957658 -0.635426 2 6 0 1.028417 -1.107803 0.067502 3 1 0 -0.062471 -0.600547 -1.647445 4 1 0 -0.827719 -1.902400 -0.828389 5 1 0 0.899478 -1.554048 1.052257 6 1 0 1.633497 -1.800605 -0.517242 7 6 0 -1.269675 0.143142 0.002480 8 6 0 -2.005261 0.984711 -0.696411 9 1 0 -1.465798 0.138119 1.081269 10 1 0 -2.726608 1.612757 -0.211820 11 1 0 -1.917518 1.098932 -1.764093 12 6 0 1.666354 0.253556 0.140953 13 6 0 2.500485 0.646342 -0.917272 14 1 0 2.112492 0.896370 1.069857 15 1 0 2.571834 1.588750 -1.453544 16 1 0 3.077905 -0.135414 -1.491419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545531 0.000000 3 H 1.108432 2.094848 0.000000 4 H 1.080665 2.208902 1.717928 0.000000 5 H 2.177099 1.088807 3.020414 2.577089 0.000000 6 H 2.149052 1.089964 2.365123 2.482894 1.750114 7 C 1.575866 2.617311 2.175469 2.251646 2.947492 8 C 2.559352 3.763693 2.681780 3.120806 4.235640 9 H 2.327153 2.966674 3.156079 2.866645 2.908402 10 H 3.533176 4.645394 3.749315 4.042556 4.977454 11 H 2.827127 4.111320 2.518538 3.327340 4.785979 12 C 2.468695 1.505210 2.629961 3.436302 2.164719 13 C 3.274060 2.492748 2.942215 4.192962 3.359165 14 H 3.515557 2.489306 3.788793 4.481215 2.734275 15 H 3.953621 3.459352 3.430770 4.912831 4.353504 16 H 3.617943 2.752486 3.178467 4.337712 3.637081 6 7 8 9 10 6 H 0.000000 7 C 3.532233 0.000000 8 C 4.585919 1.318247 0.000000 9 H 3.989927 1.096483 2.041539 0.000000 10 H 5.545705 2.080468 1.072199 2.331582 0.000000 11 H 4.750964 2.110454 1.077354 3.036988 1.824334 12 C 2.157284 2.941366 3.836213 3.272292 4.611940 13 C 2.626641 3.913216 4.523829 4.470331 5.362287 14 H 3.165752 3.625700 4.481451 3.657764 5.056955 15 H 3.639349 4.355109 4.678453 4.983180 5.442054 16 H 2.410020 4.605516 5.265482 5.228650 6.195631 11 12 13 14 15 11 H 0.000000 12 C 4.145842 0.000000 13 C 4.521139 1.403530 0.000000 14 H 4.930850 1.214541 2.040033 0.000000 15 H 4.526659 2.268272 1.086651 2.656678 0.000000 16 H 5.152883 2.192809 1.128805 2.925190 1.797299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521252 0.880227 0.535677 2 6 0 0.856523 1.089549 -0.132595 3 1 0 -0.283023 0.227575 1.399340 4 1 0 -0.912708 1.774867 0.998513 5 1 0 0.774793 1.805305 -0.948998 6 1 0 1.526635 1.527929 0.606860 7 6 0 -1.555197 0.098635 -0.360664 8 6 0 -2.372595 -0.830649 0.093279 9 1 0 -1.747678 0.426128 -1.389243 10 1 0 -3.152120 -1.224198 -0.528871 11 1 0 -2.298842 -1.248809 1.083427 12 6 0 1.355374 -0.250948 -0.601502 13 6 0 2.143960 -1.004371 0.281891 14 1 0 1.736901 -0.646079 -1.684746 15 1 0 2.119705 -2.061956 0.530359 16 1 0 2.795459 -0.475416 1.036846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9923954 2.0537822 1.7704301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6401479469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.014598 0.010701 -0.011660 Ang= -2.47 deg. 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 canonical form, NReq=4722783. 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) = -231.586003051 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004888800 0.040774652 -0.022028938 2 6 0.001667856 -0.012177323 0.030679909 3 1 -0.009152196 -0.000035666 0.011853053 4 1 -0.005510471 -0.002541542 0.014610516 5 1 -0.000755565 0.001976966 -0.001112095 6 1 0.001239884 0.004505490 -0.000309173 7 6 -0.007508514 -0.027631111 0.001811289 8 6 0.006375883 0.000835450 -0.005036273 9 1 0.011818909 -0.007528379 -0.011771640 10 1 0.001415831 0.003571366 0.000099754 11 1 -0.001100208 -0.003142542 0.001862334 12 6 0.108354963 0.055329936 -0.013109676 13 6 -0.020852919 -0.049138514 -0.008932659 14 1 -0.068628367 -0.024320627 -0.033546062 15 1 0.015722313 0.009349139 0.036427016 16 1 -0.037976198 0.010172705 -0.001497355 ------------------------------------------------------------------- Cartesian Forces: Max 0.108354963 RMS 0.026044753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063737980 RMS 0.016215626 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.53D-02 DEPred=-8.20D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-01 DXNew= 8.4853D-01 1.9586D+00 Trust test= 1.16D+00 RLast= 6.53D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00591 0.01644 0.01860 0.02409 Eigenvalues --- 0.02955 0.03196 0.03198 0.03413 0.03941 Eigenvalues --- 0.05080 0.05812 0.05938 0.06101 0.10478 Eigenvalues --- 0.10866 0.13492 0.13594 0.14589 0.15713 Eigenvalues --- 0.15995 0.16071 0.16200 0.19265 0.20305 Eigenvalues --- 0.21912 0.22983 0.25581 0.30690 0.31521 Eigenvalues --- 0.35043 0.35093 0.35110 0.35726 0.36549 Eigenvalues --- 0.36622 0.36822 0.36974 0.38514 0.40966 Eigenvalues --- 0.59475 0.67282 RFO step: Lambda=-5.45418909D-02 EMin= 2.30016351D-03 Quartic linear search produced a step of 1.27817. Iteration 1 RMS(Cart)= 0.11090956 RMS(Int)= 0.07960442 Iteration 2 RMS(Cart)= 0.06907105 RMS(Int)= 0.01736438 Iteration 3 RMS(Cart)= 0.01779909 RMS(Int)= 0.00180243 Iteration 4 RMS(Cart)= 0.00051019 RMS(Int)= 0.00171939 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00171939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92063 0.00324 0.09878 -0.08575 0.01303 2.93366 R2 2.09463 -0.01312 -0.07396 0.00334 -0.07061 2.02402 R3 2.04216 0.00210 0.01497 -0.00364 0.01133 2.05349 R4 2.97796 -0.03545 -0.17756 -0.01199 -0.18955 2.78840 R5 2.05755 -0.00173 -0.00718 -0.00181 -0.00899 2.04855 R6 2.05973 -0.00201 -0.00832 -0.00203 -0.01034 2.04939 R7 2.84444 -0.00118 0.00133 -0.01077 -0.00944 2.83499 R8 2.49112 -0.00130 0.05986 -0.05741 0.00245 2.49357 R9 2.07205 -0.01366 -0.07877 0.00598 -0.07279 1.99926 R10 2.02616 0.00118 0.01019 -0.00450 0.00569 2.03185 R11 2.03590 -0.00227 -0.01416 0.00253 -0.01163 2.02428 R12 2.65229 -0.05351 -0.11965 -0.06487 -0.18452 2.46777 R13 2.29515 -0.06374 -0.23320 -0.11200 -0.34520 1.94995 R14 2.05347 -0.00884 -0.05120 0.00697 -0.04424 2.00924 R15 2.13313 -0.02571 -0.10723 -0.02547 -0.13269 2.00044 A1 1.79780 0.00762 0.12742 -0.05474 0.07383 1.87163 A2 1.97793 -0.00322 -0.03674 -0.00685 -0.04560 1.93233 A3 1.98901 0.00154 0.04559 -0.03469 0.00819 1.99720 A4 1.80451 0.00412 0.04558 0.01562 0.06015 1.86466 A5 1.86729 -0.00224 -0.08906 0.08122 -0.01235 1.85494 A6 2.00043 -0.00576 -0.06803 0.00641 -0.06501 1.93542 A7 1.92445 -0.00281 -0.01798 -0.00465 -0.02246 1.90199 A8 1.88515 0.00059 0.01267 -0.00781 0.00605 1.89120 A9 1.88549 0.00644 0.09317 -0.05441 0.03897 1.92446 A10 1.86549 0.00191 0.00949 0.01363 0.02229 1.88778 A11 1.95706 -0.00097 -0.02222 0.01889 -0.00392 1.95314 A12 1.94526 -0.00530 -0.07471 0.03439 -0.04133 1.90393 A13 2.16591 -0.00207 0.02189 -0.00762 0.01361 2.17952 A14 2.09510 -0.01069 -0.17594 0.06242 -0.11456 1.98054 A15 2.00946 0.01329 0.15899 -0.05032 0.10855 2.11801 A16 2.10568 0.00223 0.02142 -0.00469 0.01671 2.12239 A17 2.15034 -0.00250 -0.01058 -0.01167 -0.02228 2.12807 A18 2.02706 0.00027 -0.01095 0.01646 0.00548 2.03254 A19 2.05805 -0.00278 0.08045 -0.01734 0.06310 2.12115 A20 1.78260 0.04330 0.23768 0.19112 0.42880 2.21141 A21 2.28342 -0.01302 -0.06058 -0.02725 -0.08798 2.19544 A22 2.08712 -0.00102 0.02493 -0.01758 0.00720 2.09432 A23 1.89233 0.01371 0.03001 0.05659 0.08645 1.97877 A24 3.84065 0.04051 0.31813 0.17378 0.49190 4.33256 A25 3.61182 -0.00794 0.01989 -0.27197 -0.25208 3.35974 D1 -3.04174 -0.00208 -0.04183 0.00994 -0.03004 -3.07178 D2 -1.00911 -0.00098 -0.03288 0.01925 -0.01230 -1.02142 D3 1.09724 -0.00331 -0.06295 0.02485 -0.03602 1.06122 D4 -1.10433 0.00558 0.06609 -0.00483 0.06069 -1.04365 D5 0.92829 0.00668 0.07504 0.00447 0.07842 1.00671 D6 3.03465 0.00435 0.04497 0.01008 0.05470 3.08935 D7 1.22527 -0.00473 -0.02792 -0.03749 -0.06640 1.15887 D8 -3.02529 -0.00363 -0.01897 -0.02819 -0.04867 -3.07396 D9 -0.91894 -0.00596 -0.04904 -0.02258 -0.07238 -0.99132 D10 2.42270 0.00323 0.04334 -0.01995 0.02408 2.44677 D11 -0.89814 0.00817 0.09365 0.00666 0.09559 -0.80255 D12 0.44769 -0.00544 -0.08269 0.01467 -0.06296 0.38473 D13 -2.87315 -0.00050 -0.03238 0.04129 0.00855 -2.86460 D14 -1.54155 -0.00595 -0.03667 -0.05967 -0.09396 -1.63551 D15 1.42080 -0.00102 0.01364 -0.03305 -0.02244 1.39835 D16 -1.58401 -0.00137 -0.00399 -0.02627 -0.02893 -1.61294 D17 2.57500 -0.00162 -0.03029 0.00453 -0.02481 2.55018 D18 0.48437 0.00028 0.02954 -0.04970 -0.02243 0.46195 D19 2.98178 0.00436 0.04034 0.02239 0.06654 3.04831 D20 -0.17596 0.00362 0.02756 0.02966 0.06103 -0.11493 D21 0.01150 0.00179 0.02814 -0.01336 0.01097 0.02247 D22 3.13695 0.00106 0.01535 -0.00608 0.00546 -3.14078 D23 2.37593 0.02414 0.23495 0.09068 0.32564 2.70157 D24 -0.52347 0.02406 0.26511 0.01402 0.27912 -0.24434 D25 -1.23589 0.03209 0.21506 0.36265 0.57773 -0.65817 D26 2.14789 0.03201 0.24522 0.28600 0.53121 2.67910 Item Value Threshold Converged? Maximum Force 0.063738 0.000450 NO RMS Force 0.016216 0.000300 NO Maximum Displacement 0.860962 0.001800 NO RMS Displacement 0.175529 0.001200 NO Predicted change in Energy=-1.123562D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342413 -0.897493 -0.631151 2 6 0 1.046473 -1.040863 0.047433 3 1 0 -0.171415 -0.584508 -1.641092 4 1 0 -0.847069 -1.858589 -0.680640 5 1 0 0.910083 -1.425391 1.051772 6 1 0 1.628433 -1.762872 -0.514836 7 6 0 -1.215905 0.124808 -0.023543 8 6 0 -1.996588 0.947624 -0.697855 9 1 0 -1.245409 0.079936 1.033056 10 1 0 -2.675379 1.615908 -0.199141 11 1 0 -1.974886 1.000116 -1.767550 12 6 0 1.764348 0.276441 0.045126 13 6 0 2.582419 0.606734 -0.917689 14 1 0 1.656891 0.753264 0.953885 15 1 0 2.831204 1.598432 -1.209454 16 1 0 2.924830 -0.129341 -1.597066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552428 0.000000 3 H 1.071065 2.131344 0.000000 4 H 1.086661 2.187297 1.732702 0.000000 5 H 2.163250 1.084048 3.021297 2.505294 0.000000 6 H 2.155607 1.084491 2.428260 2.482894 1.756183 7 C 1.475559 2.546013 2.051962 2.121716 2.842401 8 C 2.478952 3.710762 2.562885 3.032577 4.140185 9 H 2.130812 2.735026 2.957366 2.617883 2.629165 10 H 3.456378 4.579455 3.631926 3.955589 4.865164 11 H 2.749053 4.072882 2.404066 3.259684 4.706879 12 C 2.504778 1.500213 2.707719 3.450303 2.153912 13 C 3.301430 2.450544 3.086417 4.230295 3.287098 14 H 3.038841 2.100751 3.444741 3.970298 2.305176 15 H 4.078715 3.425041 3.737280 5.075464 4.236431 16 H 3.492553 2.657720 3.129833 4.249395 3.571455 6 7 8 9 10 6 H 0.000000 7 C 3.448907 0.000000 8 C 4.530018 1.319541 0.000000 9 H 3.748450 1.057963 2.076826 0.000000 10 H 5.480749 2.093867 1.075210 2.433584 0.000000 11 H 4.710340 2.093747 1.071201 3.036818 1.824773 12 C 2.119157 2.984898 3.891934 3.173840 4.643815 13 C 2.586003 3.931795 4.596938 4.328416 5.401776 14 H 2.913570 3.098916 4.014216 2.980433 4.565324 15 H 3.636965 4.467331 4.898251 4.894227 5.598526 16 H 2.349530 4.436919 5.117499 4.934799 6.030127 11 12 13 14 15 11 H 0.000000 12 C 4.217982 0.000000 13 C 4.652531 1.305889 0.000000 14 H 4.544991 1.031867 2.093051 0.000000 15 H 4.875239 2.111827 1.063243 2.602567 0.000000 16 H 5.031099 2.051383 1.058586 2.982283 1.773191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572317 0.819775 0.513685 2 6 0 0.820377 1.048578 -0.132911 3 1 0 -0.422725 0.211987 1.382820 4 1 0 -0.996201 1.759904 0.856193 5 1 0 0.711170 1.720226 -0.976784 6 1 0 1.462285 1.526727 0.598831 7 6 0 -1.529621 0.091244 -0.340767 8 6 0 -2.371918 -0.830559 0.085852 9 1 0 -1.560412 0.446353 -1.336878 10 1 0 -3.105619 -1.268711 -0.566668 11 1 0 -2.349464 -1.196173 1.092477 12 6 0 1.427791 -0.262589 -0.536063 13 6 0 2.220622 -0.922868 0.264434 14 1 0 1.277228 -0.441965 -1.541003 15 1 0 2.388627 -1.972601 0.246538 16 1 0 2.625508 -0.447236 1.119095 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5704025 2.0433238 1.7798813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2486902683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.002475 0.001562 -0.009226 Ang= -1.11 deg. 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 canonical form, NReq=4723054. 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) = -231.666425662 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014533940 -0.003508840 -0.016592427 2 6 0.000675197 -0.016073499 -0.001009267 3 1 0.004512540 -0.002653158 -0.012399438 4 1 0.001000712 -0.000929729 0.005383678 5 1 0.001175493 0.000078905 0.001644269 6 1 -0.002100495 -0.003634056 0.000357733 7 6 -0.017792427 0.002865126 0.000532828 8 6 0.004345531 0.001785832 0.008588632 9 1 -0.004954134 0.005609724 0.015969463 10 1 0.001643607 0.000019635 -0.000833094 11 1 -0.000748678 -0.001161066 -0.002505078 12 6 0.007100754 -0.036740686 0.000496047 13 6 -0.004636328 0.010782680 -0.016776056 14 1 -0.015492512 0.043012616 0.017557605 15 1 0.017173325 0.009778686 0.016344205 16 1 -0.006436524 -0.009232169 -0.016759101 ------------------------------------------------------------------- Cartesian Forces: Max 0.043012616 RMS 0.012092839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036952251 RMS 0.008868493 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.04D-02 DEPred=-1.12D-01 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 1.28D+00 DXNew= 1.4270D+00 3.8355D+00 Trust test= 7.16D-01 RLast= 1.28D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00592 0.01860 0.02040 0.02457 Eigenvalues --- 0.02979 0.03196 0.03198 0.03398 0.04192 Eigenvalues --- 0.04907 0.05681 0.05910 0.07581 0.10480 Eigenvalues --- 0.11104 0.13505 0.13660 0.15155 0.15899 Eigenvalues --- 0.16010 0.16062 0.17168 0.19343 0.21415 Eigenvalues --- 0.22023 0.23524 0.29108 0.30771 0.32292 Eigenvalues --- 0.35044 0.35103 0.35117 0.35728 0.36571 Eigenvalues --- 0.36641 0.36822 0.36973 0.38638 0.41009 Eigenvalues --- 0.59283 0.67249 RFO step: Lambda=-3.20667206D-02 EMin= 2.29994456D-03 Quartic linear search produced a step of -0.02687. Iteration 1 RMS(Cart)= 0.07307512 RMS(Int)= 0.02218201 Iteration 2 RMS(Cart)= 0.02050731 RMS(Int)= 0.00071754 Iteration 3 RMS(Cart)= 0.00056733 RMS(Int)= 0.00039691 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00039691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93366 -0.00128 -0.00035 0.01214 0.01179 2.94545 R2 2.02402 0.01164 0.00190 0.02581 0.02771 2.05173 R3 2.05349 0.00011 -0.00030 0.00082 0.00051 2.05400 R4 2.78840 0.02564 0.00509 0.06954 0.07463 2.86304 R5 2.04855 0.00135 0.00024 0.00302 0.00327 2.05182 R6 2.04939 0.00111 0.00028 0.00238 0.00266 2.05205 R7 2.83499 0.01436 0.00025 0.03999 0.04024 2.87524 R8 2.49357 -0.00538 -0.00007 -0.00035 -0.00041 2.49316 R9 1.99926 0.01585 0.00196 0.03452 0.03648 2.03574 R10 2.03185 -0.00141 -0.00015 -0.00202 -0.00218 2.02968 R11 2.02428 0.00243 0.00031 0.00471 0.00503 2.02930 R12 2.46777 0.01936 0.00496 0.03939 0.04435 2.51212 R13 1.94995 0.03695 0.00927 0.10423 0.11351 2.06345 R14 2.00924 0.00865 0.00119 0.01643 0.01762 2.02686 R15 2.00044 0.01509 0.00357 0.03530 0.03887 2.03930 A1 1.87163 -0.00051 -0.00198 0.02441 0.02262 1.89426 A2 1.93233 -0.00077 0.00123 -0.02091 -0.02105 1.91128 A3 1.99720 -0.00554 -0.00022 -0.02649 -0.02761 1.96959 A4 1.86466 -0.00017 -0.00162 0.01178 0.01067 1.87533 A5 1.85494 0.00784 0.00033 0.05014 0.05078 1.90572 A6 1.93542 -0.00013 0.00175 -0.03057 -0.03011 1.90531 A7 1.90199 0.00088 0.00060 -0.00031 0.00029 1.90228 A8 1.89120 -0.00071 -0.00016 0.00198 0.00174 1.89294 A9 1.92446 -0.00183 -0.00105 0.00565 0.00456 1.92903 A10 1.88778 -0.00084 -0.00060 -0.00904 -0.00962 1.87816 A11 1.95314 -0.00079 0.00011 -0.01086 -0.01074 1.94240 A12 1.90393 0.00331 0.00111 0.01266 0.01373 1.91766 A13 2.17952 -0.00064 -0.00037 -0.02092 -0.02153 2.15799 A14 1.98054 0.00812 0.00308 0.04482 0.04769 2.02823 A15 2.11801 -0.00725 -0.00292 -0.01970 -0.02290 2.09511 A16 2.12239 0.00056 -0.00045 0.00574 0.00529 2.12768 A17 2.12807 -0.00062 0.00060 -0.00304 -0.00244 2.12563 A18 2.03254 0.00007 -0.00015 -0.00270 -0.00285 2.02969 A19 2.12115 0.00165 -0.00170 -0.00909 -0.01078 2.11037 A20 2.21141 -0.01337 -0.01152 -0.04525 -0.05677 2.15463 A21 2.19544 -0.00491 0.00236 -0.03250 -0.03103 2.16441 A22 2.09432 0.00111 -0.00019 0.00080 -0.00028 2.09404 A23 1.97877 0.00478 -0.00232 0.04473 0.04151 2.02029 A24 4.33256 -0.01172 -0.01322 -0.05434 -0.06756 4.26500 A25 3.35974 -0.00763 0.00677 -0.13642 -0.12965 3.23009 D1 -3.07178 0.00174 0.00081 0.00278 0.00360 -3.06818 D2 -1.02142 0.00082 0.00033 -0.00707 -0.00673 -1.02815 D3 1.06122 0.00334 0.00097 0.01288 0.01387 1.07509 D4 -1.04365 0.00083 -0.00163 0.01975 0.01783 -1.02582 D5 1.00671 -0.00009 -0.00211 0.00989 0.00749 1.01420 D6 3.08935 0.00243 -0.00147 0.02984 0.02809 3.11744 D7 1.15887 -0.00443 0.00178 -0.06058 -0.05853 1.10034 D8 -3.07396 -0.00534 0.00131 -0.07044 -0.06886 3.14036 D9 -0.99132 -0.00282 0.00194 -0.05049 -0.04826 -1.03958 D10 2.44677 0.00057 -0.00065 0.00719 0.00581 2.45258 D11 -0.80255 0.00259 -0.00257 0.05042 0.04782 -0.75473 D12 0.38473 -0.00088 0.00169 -0.04151 -0.04029 0.34443 D13 -2.86460 0.00114 -0.00023 0.00172 0.00172 -2.86288 D14 -1.63551 -0.00504 0.00252 -0.06825 -0.06557 -1.70108 D15 1.39835 -0.00302 0.00060 -0.02502 -0.02356 1.37479 D16 -1.61294 -0.00199 0.00078 -0.04745 -0.04672 -1.65966 D17 2.55018 -0.00129 0.00067 -0.04361 -0.04297 2.50722 D18 0.46195 -0.00193 0.00060 -0.03388 -0.03320 0.42874 D19 3.04831 0.00255 -0.00179 0.04774 0.04545 3.09376 D20 -0.11493 0.00281 -0.00164 0.04793 0.04579 -0.06914 D21 0.02247 -0.00054 -0.00029 -0.00239 -0.00218 0.02028 D22 -3.14078 -0.00028 -0.00015 -0.00220 -0.00184 3.14057 D23 2.70157 0.01511 -0.00875 0.23827 0.22955 2.93112 D24 -0.24434 0.00805 -0.00750 0.14707 0.13953 -0.10481 D25 -0.65817 0.02274 -0.01552 0.37469 0.35920 -0.29897 D26 2.67910 0.01568 -0.01427 0.28349 0.26918 2.94828 Item Value Threshold Converged? Maximum Force 0.036952 0.000450 NO RMS Force 0.008868 0.000300 NO Maximum Displacement 0.420285 0.001800 NO RMS Displacement 0.088557 0.001200 NO Predicted change in Energy=-2.189934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346169 -0.909683 -0.674444 2 6 0 1.040301 -1.042312 0.025236 3 1 0 -0.184942 -0.614307 -1.706704 4 1 0 -0.841044 -1.877356 -0.685836 5 1 0 0.892205 -1.409431 1.036276 6 1 0 1.626389 -1.782915 -0.510658 7 6 0 -1.250011 0.103341 -0.001957 8 6 0 -2.035224 0.933612 -0.661276 9 1 0 -1.274030 0.078691 1.074761 10 1 0 -2.697129 1.611476 -0.155328 11 1 0 -2.033575 0.982216 -1.734036 12 6 0 1.768600 0.293565 0.023678 13 6 0 2.651492 0.589005 -0.925222 14 1 0 1.573035 0.935733 0.884894 15 1 0 3.053609 1.570243 -1.086064 16 1 0 2.932106 -0.157674 -1.652063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558667 0.000000 3 H 1.085727 2.164261 0.000000 4 H 1.086932 2.177700 1.751552 0.000000 5 H 2.170227 1.085776 3.052280 2.487726 0.000000 6 H 2.163411 1.085898 2.465176 2.475446 1.752576 7 C 1.515053 2.561013 2.134374 2.134972 2.820549 8 C 2.500163 3.719466 2.629166 3.054212 4.115991 9 H 2.213036 2.777459 3.066416 2.667077 2.628415 10 H 3.486077 4.587328 3.697562 3.987284 4.840364 11 H 2.747609 4.079518 2.442760 3.270781 4.685595 12 C 2.531290 1.521509 2.763110 3.467931 2.166476 13 C 3.360793 2.482036 3.178684 4.282295 3.307009 14 H 3.085521 2.221594 3.494207 4.025971 2.446680 15 H 4.228233 3.480495 3.955460 5.216747 4.249054 16 H 3.502620 2.678590 3.150791 4.257647 3.599342 6 7 8 9 10 6 H 0.000000 7 C 3.477128 0.000000 8 C 4.561756 1.319323 0.000000 9 H 3.793621 1.077267 2.079454 0.000000 10 H 5.508263 2.095745 1.074059 2.426470 0.000000 11 H 4.747414 2.094396 1.073861 3.046737 1.824442 12 C 2.148839 3.024707 3.917639 3.226227 4.659578 13 C 2.617002 4.038566 4.706775 4.435096 5.499631 14 H 3.056380 3.073918 3.925580 2.979321 4.446684 15 H 3.689406 4.674210 5.146063 5.061853 5.825716 16 H 2.376786 4.503452 5.181402 5.018268 6.087561 11 12 13 14 15 11 H 0.000000 12 C 4.245036 0.000000 13 C 4.770603 1.329358 0.000000 14 H 4.457420 1.091933 2.135371 0.000000 15 H 5.161888 2.124308 1.072566 2.545462 0.000000 16 H 5.095493 2.089371 1.079153 3.078760 1.822310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581559 0.836536 0.511953 2 6 0 0.797149 1.043757 -0.184944 3 1 0 -0.421630 0.294532 1.439022 4 1 0 -1.007361 1.803052 0.768782 5 1 0 0.655732 1.649420 -1.074935 6 1 0 1.443655 1.597035 0.489660 7 6 0 -1.566616 0.071812 -0.348423 8 6 0 -2.395121 -0.840042 0.123502 9 1 0 -1.609447 0.353308 -1.387379 10 1 0 -3.112292 -1.334835 -0.504549 11 1 0 -2.376350 -1.142399 1.153748 12 6 0 1.430305 -0.297489 -0.524297 13 6 0 2.308407 -0.865397 0.296441 14 1 0 1.173949 -0.702699 -1.505319 15 1 0 2.644042 -1.880156 0.206930 16 1 0 2.654316 -0.332314 1.168646 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5644349 1.9688942 1.7310594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5596972391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999641 0.025703 -0.003505 -0.006680 Ang= 3.07 deg. 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 canonical form, NReq=4722953. 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) = -231.685504157 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003634223 0.003827786 0.000182745 2 6 -0.002165501 0.000270578 -0.000056628 3 1 0.000043638 -0.000676024 0.001295045 4 1 0.001150205 -0.000746969 0.002084315 5 1 0.000473322 0.001142712 0.000181452 6 1 -0.000357591 0.000888155 0.000756926 7 6 -0.005211200 -0.002346035 -0.004466870 8 6 0.003912618 0.000896734 0.004618605 9 1 0.000098946 0.000130248 -0.000401370 10 1 0.000288262 -0.000336936 -0.000097375 11 1 -0.000346339 -0.000496961 -0.000376624 12 6 0.014700036 -0.006207520 0.002722516 13 6 -0.016027126 -0.000623132 0.004635755 14 1 -0.002869333 0.001471863 -0.018094276 15 1 0.006410280 -0.000973460 0.008374660 16 1 -0.003734443 0.003778962 -0.001358876 ------------------------------------------------------------------- Cartesian Forces: Max 0.018094276 RMS 0.004907193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016699134 RMS 0.003853853 Search for a local minimum. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.91D-02 DEPred=-2.19D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 6.05D-01 DXNew= 2.4000D+00 1.8156D+00 Trust test= 8.71D-01 RLast= 6.05D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00591 0.01850 0.02033 0.02423 Eigenvalues --- 0.02851 0.03196 0.03200 0.03428 0.04450 Eigenvalues --- 0.04866 0.05653 0.05901 0.07561 0.10203 Eigenvalues --- 0.11124 0.13389 0.13688 0.15326 0.15926 Eigenvalues --- 0.15996 0.16061 0.17324 0.19589 0.21175 Eigenvalues --- 0.21947 0.23790 0.30373 0.30850 0.35018 Eigenvalues --- 0.35047 0.35103 0.35726 0.36275 0.36607 Eigenvalues --- 0.36821 0.36940 0.37381 0.38441 0.41035 Eigenvalues --- 0.61352 0.67230 RFO step: Lambda=-1.08215303D-02 EMin= 2.30086697D-03 Quartic linear search produced a step of 0.27669. Iteration 1 RMS(Cart)= 0.10368807 RMS(Int)= 0.01808349 Iteration 2 RMS(Cart)= 0.01715087 RMS(Int)= 0.00075967 Iteration 3 RMS(Cart)= 0.00041986 RMS(Int)= 0.00062245 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00062245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94545 -0.00443 0.00326 -0.01174 -0.00848 2.93697 R2 2.05173 -0.00141 0.00767 -0.01524 -0.00758 2.04415 R3 2.05400 0.00012 0.00014 0.00235 0.00249 2.05649 R4 2.86304 -0.00101 0.02065 -0.03986 -0.01921 2.84382 R5 2.05182 -0.00028 0.00090 -0.00196 -0.00106 2.05076 R6 2.05205 -0.00117 0.00074 -0.00504 -0.00430 2.04775 R7 2.87524 -0.00297 0.01113 -0.01223 -0.00109 2.87414 R8 2.49316 -0.00433 -0.00011 -0.00295 -0.00307 2.49009 R9 2.03574 -0.00041 0.01009 -0.01256 -0.00247 2.03327 R10 2.02968 -0.00044 -0.00060 -0.00042 -0.00102 2.02866 R11 2.02930 0.00035 0.00139 -0.00064 0.00075 2.03005 R12 2.51212 -0.01670 0.01227 -0.05693 -0.04466 2.46746 R13 2.06345 -0.01289 0.03141 -0.08752 -0.05611 2.00734 R14 2.02686 0.00026 0.00487 -0.00560 -0.00072 2.02613 R15 2.03930 -0.00267 0.01075 -0.02572 -0.01497 2.02434 A1 1.89426 -0.00014 0.00626 0.00682 0.01306 1.90731 A2 1.91128 -0.00104 -0.00582 -0.02166 -0.02813 1.88315 A3 1.96959 -0.00065 -0.00764 0.00516 -0.00306 1.96654 A4 1.87533 0.00059 0.00295 0.00885 0.01215 1.88748 A5 1.90572 0.00116 0.01405 0.00642 0.02045 1.92617 A6 1.90531 0.00015 -0.00833 -0.00517 -0.01428 1.89103 A7 1.90228 -0.00056 0.00008 -0.00915 -0.00902 1.89326 A8 1.89294 0.00100 0.00048 0.01296 0.01336 1.90630 A9 1.92903 0.00089 0.00126 0.01212 0.01331 1.94233 A10 1.87816 0.00014 -0.00266 0.00481 0.00216 1.88032 A11 1.94240 -0.00073 -0.00297 -0.01376 -0.01671 1.92569 A12 1.91766 -0.00072 0.00380 -0.00654 -0.00295 1.91471 A13 2.15799 0.00392 -0.00596 0.03468 0.02836 2.18635 A14 2.02823 -0.00192 0.01319 -0.03890 -0.02606 2.00216 A15 2.09511 -0.00193 -0.00634 0.00606 -0.00063 2.09447 A16 2.12768 -0.00008 0.00146 0.00088 0.00231 2.13000 A17 2.12563 -0.00008 -0.00068 -0.00181 -0.00252 2.12310 A18 2.02969 0.00017 -0.00079 0.00121 0.00038 2.03008 A19 2.11037 0.00936 -0.00298 0.04280 0.03982 2.15018 A20 2.15463 -0.00991 -0.01571 -0.07697 -0.09268 2.06195 A21 2.16441 -0.00379 -0.00859 -0.02404 -0.03541 2.12900 A22 2.09404 0.00286 -0.00008 0.03036 0.02751 2.12155 A23 2.02029 0.00130 0.01149 0.00323 0.01193 2.03222 A24 4.26500 -0.00055 -0.01869 -0.03417 -0.05286 4.21214 A25 3.23009 -0.00399 -0.03587 -0.12325 -0.15912 3.07097 D1 -3.06818 -0.00044 0.00100 -0.03066 -0.02960 -3.09777 D2 -1.02815 -0.00002 -0.00186 -0.02276 -0.02462 -1.05278 D3 1.07509 0.00027 0.00384 -0.01525 -0.01129 1.06380 D4 -1.02582 -0.00039 0.00493 -0.02824 -0.02353 -1.04935 D5 1.01420 0.00003 0.00207 -0.02034 -0.01856 0.99564 D6 3.11744 0.00032 0.00777 -0.01283 -0.00522 3.11222 D7 1.10034 -0.00138 -0.01619 -0.04686 -0.06288 1.03746 D8 3.14036 -0.00096 -0.01905 -0.03896 -0.05791 3.08245 D9 -1.03958 -0.00067 -0.01335 -0.03144 -0.04457 -1.08416 D10 2.45258 -0.00070 0.00161 -0.03025 -0.02874 2.42384 D11 -0.75473 0.00049 0.01323 0.00209 0.01517 -0.73956 D12 0.34443 -0.00091 -0.01115 -0.04677 -0.05799 0.28644 D13 -2.86288 0.00028 0.00048 -0.01443 -0.01408 -2.87695 D14 -1.70108 -0.00236 -0.01814 -0.05813 -0.07603 -1.77711 D15 1.37479 -0.00117 -0.00652 -0.02579 -0.03211 1.34268 D16 -1.65966 -0.00203 -0.01293 -0.10066 -0.11360 -1.77327 D17 2.50722 -0.00144 -0.01189 -0.08806 -0.09991 2.40731 D18 0.42874 -0.00068 -0.00919 -0.08114 -0.09035 0.33839 D19 3.09376 0.00060 0.01258 0.01123 0.02384 3.11761 D20 -0.06914 0.00115 0.01267 0.02717 0.03988 -0.02926 D21 0.02028 -0.00065 -0.00060 -0.02075 -0.02140 -0.00112 D22 3.14057 -0.00010 -0.00051 -0.00481 -0.00537 3.13520 D23 2.93112 0.00659 0.06351 0.13894 0.20242 3.13354 D24 -0.10481 0.00224 0.03861 0.02565 0.06429 -0.04052 D25 -0.29897 0.01058 0.09939 0.26218 0.36153 0.06257 D26 2.94828 0.00623 0.07448 0.14889 0.22341 -3.11149 Item Value Threshold Converged? Maximum Force 0.016699 0.000450 NO RMS Force 0.003854 0.000300 NO Maximum Displacement 0.533647 0.001800 NO RMS Displacement 0.116593 0.001200 NO Predicted change in Energy=-6.999125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367956 -0.911006 -0.694081 2 6 0 1.023066 -1.023064 -0.009999 3 1 0 -0.234607 -0.635572 -1.731609 4 1 0 -0.836663 -1.892609 -0.661571 5 1 0 0.876667 -1.342913 1.016625 6 1 0 1.607608 -1.784482 -0.512780 7 6 0 -1.276269 0.070741 -0.004279 8 6 0 -2.071696 0.927876 -0.611691 9 1 0 -1.258070 0.022058 1.070426 10 1 0 -2.715650 1.591901 -0.066864 11 1 0 -2.106754 1.002780 -1.682762 12 6 0 1.766251 0.303341 -0.049437 13 6 0 2.723585 0.561429 -0.899039 14 1 0 1.451891 1.080843 0.602500 15 1 0 3.229812 1.506456 -0.914321 16 1 0 3.064400 -0.173576 -1.599861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554178 0.000000 3 H 1.081717 2.166988 0.000000 4 H 1.088250 2.153892 1.757156 0.000000 5 H 2.159200 1.085215 3.047631 2.460489 0.000000 6 H 2.167644 1.083621 2.489838 2.451182 1.751667 7 C 1.504887 2.546249 2.137196 2.116607 2.770522 8 C 2.508188 3.707527 2.659602 3.079436 4.062110 9 H 2.185497 2.731882 3.054727 2.615979 2.534392 10 H 3.488497 4.562814 3.726739 4.003258 4.763593 11 H 2.768300 4.086313 2.488276 3.322535 4.657227 12 C 2.538709 1.520930 2.777534 3.460067 2.153602 13 C 3.430407 2.488528 3.298012 4.330596 3.272215 14 H 2.993397 2.232816 3.352376 3.959390 2.525267 15 H 4.340111 3.476492 4.154329 5.306011 4.169502 16 H 3.625646 2.723295 3.333804 4.365062 3.605485 6 7 8 9 10 6 H 0.000000 7 C 3.466578 0.000000 8 C 4.572083 1.317701 0.000000 9 H 3.739283 1.075962 2.076539 0.000000 10 H 5.503577 2.095153 1.073519 2.425361 0.000000 11 H 4.788963 2.091819 1.074259 3.043374 1.824539 12 C 2.144495 3.051732 3.928869 3.237241 4.663489 13 C 2.626385 4.127977 4.817839 4.474739 5.598184 14 H 3.078665 2.971757 3.730057 2.946840 4.251779 15 H 3.690942 4.816038 5.341567 5.126767 6.006164 16 H 2.428787 4.631088 5.345013 5.084531 6.235060 11 12 13 14 15 11 H 0.000000 12 C 4.261119 0.000000 13 C 4.913368 1.305726 0.000000 14 H 4.229949 1.062240 2.035096 0.000000 15 H 5.415084 2.082671 1.072182 2.375478 0.000000 16 H 5.303916 2.077608 1.071233 3.004022 1.822041 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605007 0.853726 0.482089 2 6 0 0.767752 1.013155 -0.228954 3 1 0 -0.455431 0.389079 1.447408 4 1 0 -1.014929 1.848615 0.644718 5 1 0 0.608160 1.520155 -1.175090 6 1 0 1.412515 1.639294 0.376411 7 6 0 -1.591934 0.062112 -0.332777 8 6 0 -2.417497 -0.846958 0.145105 9 1 0 -1.605065 0.302695 -1.381415 10 1 0 -3.117046 -1.366701 -0.481745 11 1 0 -2.422872 -1.111744 1.186207 12 6 0 1.431106 -0.336232 -0.457742 13 6 0 2.397830 -0.793771 0.291272 14 1 0 1.050194 -0.965643 -1.223968 15 1 0 2.846827 -1.751624 0.116644 16 1 0 2.804150 -0.216318 1.096872 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8799449 1.9170232 1.6885411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7672220933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.025807 -0.002962 -0.005963 Ang= 3.05 deg. 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 canonical form, NReq=4722884. 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) = -231.690151929 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001963039 -0.004136251 0.000589337 2 6 -0.001882202 0.008253752 0.000690744 3 1 -0.000047426 -0.000040386 -0.001176876 4 1 0.000405937 -0.000230699 -0.001057178 5 1 0.000887335 0.000130675 0.000785384 6 1 0.000146995 0.000401611 -0.000191849 7 6 -0.002063132 0.003051478 0.000757008 8 6 0.002631007 -0.000799401 0.001084617 9 1 -0.001945115 0.000496587 0.001305699 10 1 0.000134457 -0.000432787 0.000230536 11 1 -0.000025343 0.000177499 -0.000251548 12 6 -0.008487714 -0.011130232 -0.002417978 13 6 0.012769218 0.001061383 -0.006186555 14 1 -0.006044505 0.003135103 0.009653172 15 1 -0.000650376 0.001479060 -0.001672285 16 1 0.002207827 -0.001417394 -0.002142225 ------------------------------------------------------------------- Cartesian Forces: Max 0.012769218 RMS 0.003784393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017233455 RMS 0.003008970 Search for a local minimum. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.65D-03 DEPred=-7.00D-03 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 3.0534D+00 1.7312D+00 Trust test= 6.64D-01 RLast= 5.77D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00583 0.01802 0.02090 0.02425 Eigenvalues --- 0.03184 0.03196 0.03235 0.03494 0.04590 Eigenvalues --- 0.04790 0.05700 0.05857 0.09002 0.10121 Eigenvalues --- 0.11250 0.13386 0.13744 0.15330 0.15797 Eigenvalues --- 0.15995 0.16054 0.17281 0.19055 0.21235 Eigenvalues --- 0.21938 0.23748 0.30766 0.31490 0.35032 Eigenvalues --- 0.35061 0.35100 0.35724 0.36459 0.36609 Eigenvalues --- 0.36820 0.36953 0.38247 0.38470 0.41091 Eigenvalues --- 0.65595 0.67806 RFO step: Lambda=-2.33535882D-03 EMin= 2.29908483D-03 Quartic linear search produced a step of -0.18475. Iteration 1 RMS(Cart)= 0.08921631 RMS(Int)= 0.00473365 Iteration 2 RMS(Cart)= 0.00724047 RMS(Int)= 0.00010435 Iteration 3 RMS(Cart)= 0.00003826 RMS(Int)= 0.00010105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93697 -0.00173 0.00157 -0.00709 -0.00552 2.93145 R2 2.04415 0.00111 0.00140 0.00172 0.00312 2.04727 R3 2.05649 0.00000 -0.00046 0.00023 -0.00023 2.05627 R4 2.84382 0.00383 0.00355 0.01286 0.01641 2.86023 R5 2.05076 0.00058 0.00020 0.00112 0.00131 2.05207 R6 2.04775 -0.00011 0.00079 -0.00150 -0.00071 2.04704 R7 2.87414 -0.00602 0.00020 -0.01759 -0.01739 2.85675 R8 2.49009 -0.00283 0.00057 -0.00440 -0.00384 2.48626 R9 2.03327 0.00125 0.00046 0.00326 0.00371 2.03699 R10 2.02866 -0.00023 0.00019 -0.00080 -0.00062 2.02804 R11 2.03005 0.00026 -0.00014 0.00098 0.00084 2.03090 R12 2.46746 0.01723 0.00825 0.01585 0.02410 2.49156 R13 2.00734 0.01001 0.01037 0.01719 0.02756 2.03490 R14 2.02613 0.00102 0.00013 0.00257 0.00270 2.02883 R15 2.02434 0.00308 0.00277 0.00598 0.00874 2.03308 A1 1.90731 -0.00020 -0.00241 -0.00368 -0.00613 1.90119 A2 1.88315 0.00124 0.00520 0.00574 0.01101 1.89416 A3 1.96654 -0.00188 0.00056 -0.00996 -0.00937 1.95717 A4 1.88748 -0.00067 -0.00225 -0.00086 -0.00312 1.88436 A5 1.92617 0.00078 -0.00378 0.00310 -0.00075 1.92543 A6 1.89103 0.00078 0.00264 0.00614 0.00887 1.89990 A7 1.89326 0.00031 0.00167 0.00218 0.00383 1.89708 A8 1.90630 0.00026 -0.00247 0.00720 0.00474 1.91104 A9 1.94233 0.00087 -0.00246 0.00662 0.00417 1.94651 A10 1.88032 -0.00003 -0.00040 -0.00032 -0.00076 1.87956 A11 1.92569 -0.00055 0.00309 -0.00689 -0.00382 1.92186 A12 1.91471 -0.00086 0.00055 -0.00874 -0.00816 1.90654 A13 2.18635 -0.00090 -0.00524 -0.00125 -0.00644 2.17990 A14 2.00216 0.00221 0.00482 0.01079 0.01565 2.01781 A15 2.09447 -0.00131 0.00012 -0.00925 -0.00909 2.08538 A16 2.13000 -0.00064 -0.00043 -0.00279 -0.00321 2.12678 A17 2.12310 0.00045 0.00047 0.00232 0.00279 2.12589 A18 2.03008 0.00019 -0.00007 0.00050 0.00044 2.03051 A19 2.15018 0.00284 -0.00736 0.04344 0.03608 2.18627 A20 2.06195 0.00470 0.01712 0.03048 0.04761 2.10956 A21 2.12900 -0.00030 0.00654 -0.01421 -0.00722 2.12178 A22 2.12155 0.00150 -0.00508 0.01227 0.00764 2.12919 A23 2.03222 -0.00117 -0.00220 0.00158 -0.00017 2.03204 A24 4.21214 0.00754 0.00977 0.07392 0.08369 4.29583 A25 3.07097 0.00023 0.02940 -0.04231 -0.01292 3.05806 D1 -3.09777 -0.00041 0.00547 -0.07266 -0.06717 3.11824 D2 -1.05278 -0.00013 0.00455 -0.06783 -0.06325 -1.11603 D3 1.06380 -0.00048 0.00209 -0.06970 -0.06761 0.99619 D4 -1.04935 -0.00062 0.00435 -0.07247 -0.06810 -1.11745 D5 0.99564 -0.00034 0.00343 -0.06764 -0.06417 0.93147 D6 3.11222 -0.00069 0.00097 -0.06951 -0.06853 3.04369 D7 1.03746 0.00003 0.01162 -0.06709 -0.05551 0.98195 D8 3.08245 0.00031 0.01070 -0.06226 -0.05158 3.03087 D9 -1.08416 -0.00004 0.00824 -0.06413 -0.05594 -1.14010 D10 2.42384 -0.00146 0.00531 -0.05478 -0.04950 2.37433 D11 -0.73956 -0.00142 -0.00280 -0.03938 -0.04213 -0.78169 D12 0.28644 -0.00045 0.01071 -0.04525 -0.03457 0.25187 D13 -2.87695 -0.00040 0.00260 -0.02985 -0.02720 -2.90415 D14 -1.77711 -0.00056 0.01405 -0.04967 -0.03568 -1.81279 D15 1.34268 -0.00051 0.00593 -0.03427 -0.02831 1.31437 D16 -1.77327 -0.00099 0.02099 -0.15614 -0.13515 -1.90841 D17 2.40731 -0.00158 0.01846 -0.15862 -0.14015 2.26716 D18 0.33839 -0.00068 0.01669 -0.14864 -0.13196 0.20643 D19 3.11761 -0.00012 -0.00441 0.00374 -0.00072 3.11689 D20 -0.02926 -0.00004 -0.00737 0.01131 0.00388 -0.02538 D21 -0.00112 -0.00021 0.00395 -0.01265 -0.00864 -0.00976 D22 3.13520 -0.00013 0.00099 -0.00509 -0.00404 3.13116 D23 3.13354 -0.00166 -0.03740 0.01674 -0.02065 3.11289 D24 -0.04052 -0.00032 -0.01188 0.00308 -0.00880 -0.04932 D25 0.06257 -0.00189 -0.06679 0.05905 -0.00774 0.05483 D26 -3.11149 -0.00055 -0.04127 0.04539 0.00412 -3.10738 Item Value Threshold Converged? Maximum Force 0.017233 0.000450 NO RMS Force 0.003009 0.000300 NO Maximum Displacement 0.369034 0.001800 NO RMS Displacement 0.091570 0.001200 NO Predicted change in Energy=-1.551378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385390 -0.913435 -0.700863 2 6 0 1.012108 -0.999464 -0.033034 3 1 0 -0.263202 -0.611069 -1.733980 4 1 0 -0.834404 -1.904564 -0.692084 5 1 0 0.883632 -1.279578 1.008231 6 1 0 1.595078 -1.775947 -0.513285 7 6 0 -1.305074 0.046676 0.022506 8 6 0 -2.083614 0.929933 -0.564623 9 1 0 -1.309270 -0.032696 1.097498 10 1 0 -2.734325 1.573015 -0.003585 11 1 0 -2.102167 1.047247 -1.632745 12 6 0 1.755165 0.313441 -0.130337 13 6 0 2.809883 0.536748 -0.889342 14 1 0 1.300490 1.111121 0.432267 15 1 0 3.277019 1.502445 -0.932456 16 1 0 3.259685 -0.239670 -1.482911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551257 0.000000 3 H 1.083368 2.161131 0.000000 4 H 1.088130 2.159435 1.756402 0.000000 5 H 2.159972 1.085910 3.046614 2.496663 0.000000 6 H 2.168264 1.083246 2.510029 2.439446 1.751442 7 C 1.513570 2.542996 2.145546 2.130612 2.742452 8 C 2.510086 3.686280 2.656309 3.100184 4.019995 9 H 2.205302 2.757089 3.073441 2.632868 2.524184 10 H 3.490863 4.544698 3.724370 4.022100 4.717062 11 H 2.767671 4.055467 2.478316 3.347425 4.615611 12 C 2.532331 1.511728 2.738649 3.455571 2.143272 13 C 3.514019 2.514997 3.387441 4.390871 3.257341 14 H 2.867927 2.180422 3.178631 3.862162 2.494183 15 H 4.393558 3.492611 4.200304 5.345025 4.151412 16 H 3.788420 2.780473 3.551297 4.489860 3.596223 6 7 8 9 10 6 H 0.000000 7 C 3.466975 0.000000 8 C 4.566969 1.315670 0.000000 9 H 3.750838 1.077927 2.070968 0.000000 10 H 5.497188 2.091207 1.073193 2.412773 0.000000 11 H 4.784688 2.091973 1.074705 3.041248 1.824888 12 C 2.130217 3.075644 3.912146 3.319360 4.664559 13 C 2.639268 4.243173 4.919995 4.608604 5.709348 14 H 3.052215 2.844277 3.532531 2.926038 4.084488 15 H 3.708435 4.901714 5.403653 5.245133 6.083094 16 H 2.463988 4.815111 5.546356 5.251352 6.434468 11 12 13 14 15 11 H 0.000000 12 C 4.204130 0.000000 13 C 4.994146 1.318479 0.000000 14 H 3.980757 1.076822 2.086822 0.000000 15 H 5.443644 2.091212 1.073613 2.433572 0.000000 16 H 5.516164 2.097372 1.075858 3.054667 1.827092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621221 0.859338 0.480754 2 6 0 0.743802 0.986642 -0.245128 3 1 0 -0.464462 0.389360 1.444203 4 1 0 -1.014761 1.858751 0.654895 5 1 0 0.579138 1.436284 -1.219760 6 1 0 1.391965 1.647808 0.317158 7 6 0 -1.627433 0.071895 -0.330644 8 6 0 -2.423215 -0.857162 0.153680 9 1 0 -1.680918 0.323281 -1.377483 10 1 0 -3.135607 -1.370667 -0.463211 11 1 0 -2.394852 -1.143791 1.189069 12 6 0 1.417242 -0.357912 -0.399969 13 6 0 2.494621 -0.749187 0.251603 14 1 0 0.891737 -1.032690 -1.054236 15 1 0 2.909350 -1.729894 0.114275 16 1 0 3.015639 -0.100125 0.933314 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1170707 1.8693567 1.6491458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1055810413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.008115 -0.005129 -0.004053 Ang= 1.19 deg. 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 canonical form, NReq=4722868. 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) = -231.691373482 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384014 0.000497081 0.001815671 2 6 0.003920144 -0.000166547 -0.002754155 3 1 -0.001067117 -0.000069419 -0.000159365 4 1 0.000518843 0.000385566 0.000329095 5 1 0.000595344 0.000202804 0.000529961 6 1 -0.000671089 -0.001684589 -0.000322703 7 6 0.000491725 -0.000653453 -0.000557741 8 6 0.000471718 0.000931327 -0.000557502 9 1 -0.000607913 -0.001246383 -0.000459816 10 1 0.000023064 0.000182112 0.000109608 11 1 -0.000087743 0.000014107 0.000151166 12 6 -0.006020540 0.000983143 -0.002269174 13 6 -0.001468284 -0.001491738 0.004647716 14 1 0.004334162 0.001778340 -0.000332672 15 1 -0.000456880 -0.000062523 -0.000938978 16 1 -0.000359449 0.000400171 0.000768889 ------------------------------------------------------------------- Cartesian Forces: Max 0.006020540 RMS 0.001641933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005891742 RMS 0.001210873 Search for a local minimum. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.22D-03 DEPred=-1.55D-03 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 3.0534D+00 1.0104D+00 Trust test= 7.87D-01 RLast= 3.37D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00498 0.01686 0.02141 0.02420 Eigenvalues --- 0.03179 0.03196 0.03205 0.03474 0.04595 Eigenvalues --- 0.04747 0.05698 0.05814 0.10053 0.11212 Eigenvalues --- 0.12575 0.13381 0.13970 0.15551 0.15990 Eigenvalues --- 0.16044 0.16155 0.17370 0.19267 0.21461 Eigenvalues --- 0.22018 0.23885 0.30719 0.30819 0.35035 Eigenvalues --- 0.35043 0.35169 0.35733 0.36534 0.36614 Eigenvalues --- 0.36820 0.36964 0.38331 0.38500 0.40997 Eigenvalues --- 0.66561 0.70872 RFO step: Lambda=-1.00872826D-03 EMin= 2.29752116D-03 Quartic linear search produced a step of -0.12667. Iteration 1 RMS(Cart)= 0.07120154 RMS(Int)= 0.00291324 Iteration 2 RMS(Cart)= 0.00397260 RMS(Int)= 0.00002727 Iteration 3 RMS(Cart)= 0.00001420 RMS(Int)= 0.00002591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93145 -0.00040 0.00070 -0.00478 -0.00408 2.92737 R2 2.04727 0.00001 -0.00040 0.00110 0.00071 2.04798 R3 2.05627 -0.00056 0.00003 -0.00156 -0.00153 2.05473 R4 2.86023 -0.00129 -0.00208 0.00073 -0.00135 2.85888 R5 2.05207 0.00039 -0.00017 0.00149 0.00133 2.05340 R6 2.04704 0.00099 0.00009 0.00226 0.00235 2.04939 R7 2.85675 -0.00068 0.00220 -0.01014 -0.00794 2.84881 R8 2.48626 0.00065 0.00049 -0.00142 -0.00093 2.48532 R9 2.03699 -0.00036 -0.00047 0.00011 -0.00036 2.03662 R10 2.02804 0.00015 0.00008 0.00009 0.00016 2.02820 R11 2.03090 -0.00015 -0.00011 -0.00008 -0.00018 2.03072 R12 2.49156 -0.00460 -0.00305 0.00410 0.00105 2.49261 R13 2.03490 -0.00069 -0.00349 0.00765 0.00416 2.03906 R14 2.02883 -0.00022 -0.00034 0.00048 0.00014 2.02897 R15 2.03308 -0.00086 -0.00111 0.00109 -0.00002 2.03306 A1 1.90119 0.00023 0.00078 -0.00094 -0.00016 1.90103 A2 1.89416 0.00000 -0.00139 0.00573 0.00433 1.89849 A3 1.95717 0.00042 0.00119 -0.00023 0.00095 1.95812 A4 1.88436 -0.00003 0.00040 -0.00215 -0.00176 1.88260 A5 1.92543 -0.00052 0.00009 -0.00580 -0.00570 1.91973 A6 1.89990 -0.00010 -0.00112 0.00350 0.00237 1.90227 A7 1.89708 0.00062 -0.00048 0.00183 0.00133 1.89842 A8 1.91104 -0.00048 -0.00060 -0.00043 -0.00103 1.91001 A9 1.94651 -0.00117 -0.00053 -0.00363 -0.00417 1.94234 A10 1.87956 -0.00022 0.00010 -0.00116 -0.00105 1.87851 A11 1.92186 -0.00029 0.00048 -0.00633 -0.00585 1.91601 A12 1.90654 0.00156 0.00103 0.00975 0.01079 1.91734 A13 2.17990 0.00042 0.00082 0.00158 0.00240 2.18230 A14 2.01781 -0.00076 -0.00198 -0.00033 -0.00231 2.01550 A15 2.08538 0.00033 0.00115 -0.00122 -0.00007 2.08531 A16 2.12678 -0.00009 0.00041 -0.00217 -0.00176 2.12502 A17 2.12589 0.00013 -0.00035 0.00182 0.00146 2.12735 A18 2.03051 -0.00004 -0.00006 0.00035 0.00030 2.03081 A19 2.18627 -0.00323 -0.00457 -0.01217 -0.01674 2.16953 A20 2.10956 -0.00266 -0.00603 -0.01306 -0.01909 2.09047 A21 2.12178 0.00061 0.00091 0.00510 0.00589 2.12767 A22 2.12919 -0.00055 -0.00097 0.00083 -0.00026 2.12893 A23 2.03204 -0.00005 0.00002 -0.00540 -0.00550 2.02654 A24 4.29583 -0.00589 -0.01060 -0.02523 -0.03583 4.26000 A25 3.05806 0.00119 0.00164 0.05109 0.05273 3.11079 D1 3.11824 -0.00037 0.00851 -0.05465 -0.04614 3.07210 D2 -1.11603 -0.00055 0.00801 -0.05523 -0.04722 -1.16325 D3 0.99619 0.00032 0.00856 -0.04563 -0.03707 0.95912 D4 -1.11745 -0.00028 0.00863 -0.05453 -0.04591 -1.16336 D5 0.93147 -0.00046 0.00813 -0.05512 -0.04699 0.88447 D6 3.04369 0.00041 0.00868 -0.04552 -0.03684 3.00685 D7 0.98195 -0.00015 0.00703 -0.04648 -0.03944 0.94250 D8 3.03087 -0.00033 0.00653 -0.04707 -0.04053 2.99034 D9 -1.14010 0.00055 0.00709 -0.03746 -0.03037 -1.17047 D10 2.37433 -0.00073 0.00627 -0.05164 -0.04537 2.32896 D11 -0.78169 -0.00074 0.00534 -0.04954 -0.04421 -0.82590 D12 0.25187 -0.00094 0.00438 -0.04619 -0.04181 0.21006 D13 -2.90415 -0.00095 0.00345 -0.04409 -0.04065 -2.94480 D14 -1.81279 -0.00054 0.00452 -0.04227 -0.03775 -1.85054 D15 1.31437 -0.00054 0.00359 -0.04018 -0.03659 1.27778 D16 -1.90841 -0.00072 0.01712 -0.14711 -0.12998 -2.03839 D17 2.26716 -0.00054 0.01775 -0.14274 -0.12500 2.14215 D18 0.20643 -0.00103 0.01672 -0.14344 -0.12672 0.07971 D19 3.11689 0.00012 0.00009 0.00303 0.00313 3.12001 D20 -0.02538 0.00003 -0.00049 0.00153 0.00104 -0.02434 D21 -0.00976 0.00013 0.00109 0.00085 0.00194 -0.00782 D22 3.13116 0.00004 0.00051 -0.00065 -0.00015 3.13102 D23 3.11289 -0.00024 0.00262 -0.01065 -0.00803 3.10485 D24 -0.04932 0.00036 0.00111 0.02082 0.02193 -0.02739 D25 0.05483 -0.00143 0.00098 -0.06175 -0.06077 -0.00593 D26 -3.10738 -0.00083 -0.00052 -0.03027 -0.03080 -3.13817 Item Value Threshold Converged? Maximum Force 0.005892 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.268699 0.001800 NO RMS Displacement 0.070598 0.001200 NO Predicted change in Energy=-5.820766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395147 -0.911457 -0.708379 2 6 0 1.009012 -0.974497 -0.057170 3 1 0 -0.291022 -0.588272 -1.737557 4 1 0 -0.823360 -1.910888 -0.714297 5 1 0 0.896276 -1.229899 0.992966 6 1 0 1.589294 -1.761535 -0.526171 7 6 0 -1.328160 0.019533 0.034234 8 6 0 -2.097058 0.925504 -0.529415 9 1 0 -1.349629 -0.102546 1.104817 10 1 0 -2.754986 1.546404 0.048116 11 1 0 -2.099483 1.086514 -1.591890 12 6 0 1.732249 0.341801 -0.187254 13 6 0 2.854345 0.510200 -0.859855 14 1 0 1.261593 1.187337 0.290078 15 1 0 3.319834 1.473035 -0.955105 16 1 0 3.351856 -0.307031 -1.351860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549100 0.000000 3 H 1.083742 2.159388 0.000000 4 H 1.087319 2.160146 1.754923 0.000000 5 H 2.159573 1.086612 3.045836 2.517070 0.000000 6 H 2.166527 1.084489 2.525785 2.424582 1.752337 7 C 1.512855 2.541422 2.141104 2.131114 2.725503 8 C 2.510569 3.671606 2.648187 3.114740 3.990420 9 H 2.202965 2.770145 3.071753 2.618441 2.515458 10 H 3.490302 4.531414 3.717068 4.033029 4.683195 11 H 2.770783 4.033097 2.469141 3.373881 4.584955 12 C 2.523498 1.507526 2.713319 3.447248 2.135886 13 C 3.550106 2.500776 3.445335 4.405493 3.208570 14 H 2.854232 2.204066 3.110418 3.867143 2.543725 15 H 4.421285 3.483762 4.230780 5.354901 4.120007 16 H 3.849601 2.758740 3.674019 4.517883 3.518489 6 7 8 9 10 6 H 0.000000 7 C 3.463784 0.000000 8 C 4.561730 1.315176 0.000000 9 H 3.748285 1.077735 2.070326 0.000000 10 H 5.490450 2.089823 1.073279 2.410535 0.000000 11 H 4.780608 2.092286 1.074608 3.041113 1.825049 12 C 2.135258 3.085290 3.888621 3.371182 4.652069 13 C 2.621542 4.305055 4.979765 4.680683 5.776048 14 H 3.077255 2.852375 3.467082 3.024249 4.039850 15 H 3.693399 4.969437 5.461109 5.341312 6.157538 16 H 2.429808 4.891876 5.646788 5.308581 6.533657 11 12 13 14 15 11 H 0.000000 12 C 4.148465 0.000000 13 C 5.040677 1.319034 0.000000 14 H 3.853414 1.079024 2.077912 0.000000 15 H 5.470273 2.095163 1.073686 2.422490 0.000000 16 H 5.631756 2.097717 1.075849 3.049310 1.824027 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628495 0.864388 0.471578 2 6 0 0.737343 0.956054 -0.253540 3 1 0 -0.482249 0.397972 1.438825 4 1 0 -1.003588 1.870977 0.639939 5 1 0 0.577816 1.358665 -1.250124 6 1 0 1.383379 1.644974 0.279510 7 6 0 -1.649337 0.086052 -0.328924 8 6 0 -2.430272 -0.855018 0.155034 9 1 0 -1.725914 0.355627 -1.369586 10 1 0 -3.151392 -1.361206 -0.457898 11 1 0 -2.379990 -1.160961 1.183943 12 6 0 1.398059 -0.395594 -0.349133 13 6 0 2.546747 -0.703574 0.221405 14 1 0 0.857830 -1.145981 -0.905339 15 1 0 2.966699 -1.689534 0.155639 16 1 0 3.113136 0.015620 0.786575 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3628512 1.8450669 1.6295570 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0652429785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009423 -0.002083 -0.001709 Ang= 1.12 deg. 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 canonical form, NReq=4722796. 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) = -231.691971679 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945673 0.000982452 0.000097968 2 6 0.000240492 0.000249255 0.000640581 3 1 -0.000764825 -0.000610972 -0.000281967 4 1 0.000216076 0.000008679 0.000655848 5 1 -0.000022772 -0.000506803 0.000260114 6 1 -0.000028306 0.000312439 0.000096125 7 6 0.000959337 -0.001547652 0.000348749 8 6 0.000181642 0.001606196 -0.000644600 9 1 -0.000559917 -0.001032918 -0.000313813 10 1 -0.000053978 0.000177876 -0.000033219 11 1 -0.000119736 -0.000114922 0.000072260 12 6 0.003282586 0.002611280 -0.001694738 13 6 -0.002578053 -0.000215409 0.000928757 14 1 0.000777995 -0.002136063 -0.001412774 15 1 0.000095897 -0.000171490 0.000863480 16 1 -0.000680766 0.000388051 0.000417228 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282586 RMS 0.001011574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003817186 RMS 0.000726094 Search for a local minimum. Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -5.98D-04 DEPred=-5.82D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 3.0534D+00 8.7268D-01 Trust test= 1.03D+00 RLast= 2.91D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00345 0.01399 0.02182 0.02421 Eigenvalues --- 0.03192 0.03195 0.03431 0.03800 0.04676 Eigenvalues --- 0.04835 0.05685 0.05847 0.10070 0.11229 Eigenvalues --- 0.12825 0.13414 0.14477 0.15552 0.15995 Eigenvalues --- 0.16050 0.16182 0.17359 0.19435 0.21495 Eigenvalues --- 0.22124 0.24052 0.30798 0.32420 0.35022 Eigenvalues --- 0.35061 0.35264 0.35727 0.36552 0.36614 Eigenvalues --- 0.36822 0.36961 0.38392 0.39642 0.41285 Eigenvalues --- 0.67109 0.73887 RFO step: Lambda=-4.10375788D-04 EMin= 2.46539697D-03 Quartic linear search produced a step of 0.14145. Iteration 1 RMS(Cart)= 0.06563058 RMS(Int)= 0.00234648 Iteration 2 RMS(Cart)= 0.00384307 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92737 0.00101 -0.00058 0.00169 0.00112 2.92849 R2 2.04798 0.00001 0.00010 0.00095 0.00105 2.04903 R3 2.05473 -0.00010 -0.00022 -0.00058 -0.00080 2.05393 R4 2.85888 -0.00109 -0.00019 -0.00136 -0.00155 2.85733 R5 2.05340 0.00037 0.00019 0.00191 0.00210 2.05550 R6 2.04939 -0.00028 0.00033 -0.00047 -0.00013 2.04925 R7 2.84881 0.00092 -0.00112 -0.00134 -0.00247 2.84634 R8 2.48532 0.00140 -0.00013 0.00129 0.00116 2.48648 R9 2.03662 -0.00018 -0.00005 0.00051 0.00046 2.03708 R10 2.02820 0.00012 0.00002 0.00022 0.00025 2.02845 R11 2.03072 -0.00009 -0.00003 -0.00009 -0.00011 2.03060 R12 2.49261 -0.00382 0.00015 -0.00335 -0.00320 2.48941 R13 2.03906 -0.00264 0.00059 -0.00305 -0.00246 2.03660 R14 2.02897 -0.00019 0.00002 0.00020 0.00022 2.02920 R15 2.03306 -0.00080 0.00000 -0.00121 -0.00121 2.03185 A1 1.90103 0.00026 -0.00002 0.00197 0.00195 1.90297 A2 1.89849 0.00008 0.00061 0.00186 0.00247 1.90096 A3 1.95812 -0.00020 0.00014 -0.00310 -0.00296 1.95516 A4 1.88260 -0.00011 -0.00025 -0.00233 -0.00258 1.88002 A5 1.91973 0.00004 -0.00081 0.00194 0.00113 1.92086 A6 1.90227 -0.00008 0.00033 -0.00034 0.00000 1.90227 A7 1.89842 -0.00033 0.00019 -0.00112 -0.00093 1.89748 A8 1.91001 0.00008 -0.00015 0.00117 0.00102 1.91103 A9 1.94234 0.00060 -0.00059 0.00388 0.00328 1.94563 A10 1.87851 -0.00005 -0.00015 -0.00308 -0.00323 1.87528 A11 1.91601 0.00007 -0.00083 -0.00060 -0.00143 1.91458 A12 1.91734 -0.00038 0.00153 -0.00048 0.00104 1.91838 A13 2.18230 -0.00005 0.00034 -0.00024 0.00009 2.18239 A14 2.01550 -0.00039 -0.00033 -0.00028 -0.00061 2.01489 A15 2.08531 0.00044 -0.00001 0.00058 0.00056 2.08587 A16 2.12502 0.00016 -0.00025 0.00020 -0.00005 2.12497 A17 2.12735 -0.00007 0.00021 0.00012 0.00033 2.12768 A18 2.03081 -0.00009 0.00004 -0.00032 -0.00028 2.03054 A19 2.16953 0.00102 -0.00237 0.00938 0.00702 2.17655 A20 2.09047 -0.00027 -0.00270 0.00474 0.00204 2.09250 A21 2.12767 -0.00019 0.00083 -0.00284 -0.00204 2.12563 A22 2.12893 -0.00028 -0.00004 0.00027 0.00020 2.12913 A23 2.02654 0.00048 -0.00078 0.00269 0.00188 2.02842 A24 4.26000 0.00074 -0.00507 0.01412 0.00905 4.26905 A25 3.11079 0.00004 0.00746 0.00903 0.01649 3.12728 D1 3.07210 0.00020 -0.00653 0.00172 -0.00481 3.06729 D2 -1.16325 -0.00001 -0.00668 -0.00196 -0.00865 -1.17190 D3 0.95912 -0.00005 -0.00524 0.00075 -0.00449 0.95463 D4 -1.16336 0.00026 -0.00649 0.00108 -0.00541 -1.16877 D5 0.88447 0.00005 -0.00665 -0.00260 -0.00925 0.87522 D6 3.00685 0.00001 -0.00521 0.00012 -0.00509 3.00175 D7 0.94250 0.00009 -0.00558 -0.00006 -0.00564 0.93686 D8 2.99034 -0.00011 -0.00573 -0.00374 -0.00948 2.98086 D9 -1.17047 -0.00015 -0.00430 -0.00103 -0.00532 -1.17579 D10 2.32896 -0.00059 -0.00642 -0.06138 -0.06780 2.26116 D11 -0.82590 -0.00054 -0.00625 -0.05698 -0.06323 -0.88913 D12 0.21006 -0.00082 -0.00591 -0.06316 -0.06907 0.14099 D13 -2.94480 -0.00077 -0.00575 -0.05875 -0.06450 -3.00930 D14 -1.85054 -0.00066 -0.00534 -0.06126 -0.06660 -1.91714 D15 1.27778 -0.00061 -0.00518 -0.05686 -0.06203 1.21575 D16 -2.03839 -0.00034 -0.01839 -0.10593 -0.12432 -2.16271 D17 2.14215 -0.00036 -0.01768 -0.10664 -0.12432 2.01783 D18 0.07971 -0.00011 -0.01792 -0.10222 -0.12015 -0.04044 D19 3.12001 0.00009 0.00044 0.00447 0.00492 3.12493 D20 -0.02434 0.00016 0.00015 0.00752 0.00767 -0.01666 D21 -0.00782 0.00005 0.00027 -0.00009 0.00019 -0.00763 D22 3.13102 0.00011 -0.00002 0.00296 0.00294 3.13396 D23 3.10485 0.00070 -0.00114 0.02313 0.02199 3.12685 D24 -0.02739 0.00009 0.00310 0.00779 0.01089 -0.01649 D25 -0.00593 0.00067 -0.00860 0.01410 0.00550 -0.00043 D26 -3.13817 0.00005 -0.00436 -0.00124 -0.00560 3.13941 Item Value Threshold Converged? Maximum Force 0.003817 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.294141 0.001800 NO RMS Displacement 0.065902 0.001200 NO Predicted change in Energy=-2.241572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415087 -0.928274 -0.708215 2 6 0 1.004481 -0.964154 -0.087664 3 1 0 -0.340453 -0.616067 -1.743909 4 1 0 -0.831096 -1.932310 -0.694569 5 1 0 0.917251 -1.203931 0.969708 6 1 0 1.583198 -1.754118 -0.553505 7 6 0 -1.340855 -0.001753 0.047270 8 6 0 -2.081200 0.938034 -0.500443 9 1 0 -1.379761 -0.154362 1.113681 10 1 0 -2.732766 1.557442 0.086077 11 1 0 -2.067233 1.127865 -1.557997 12 6 0 1.711811 0.355418 -0.252324 13 6 0 2.883565 0.510914 -0.833875 14 1 0 1.186116 1.213063 0.134425 15 1 0 3.339702 1.477455 -0.937768 16 1 0 3.437941 -0.321019 -1.229635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549691 0.000000 3 H 1.084300 2.161749 0.000000 4 H 1.086895 2.162176 1.753380 0.000000 5 H 2.160216 1.087721 3.048133 2.521324 0.000000 6 H 2.167739 1.084419 2.532321 2.424967 1.751105 7 C 1.512033 2.538705 2.141614 2.130078 2.719405 8 C 2.510420 3.648305 2.644171 3.136770 3.967375 9 H 2.202008 2.789911 3.075573 2.594591 2.529543 10 H 3.490174 4.511723 3.714317 4.050201 4.661395 11 H 2.771178 3.996730 2.461226 3.411483 4.553429 12 C 2.525747 1.506220 2.716688 3.449009 2.134539 13 C 3.601133 2.502722 3.534478 4.448310 3.171750 14 H 2.803429 2.196040 3.033854 3.827499 2.571351 15 H 4.465273 3.483876 4.310016 5.392699 4.086143 16 H 3.935285 2.763956 3.824630 4.594262 3.459845 6 7 8 9 10 6 H 0.000000 7 C 3.461473 0.000000 8 C 4.547341 1.315788 0.000000 9 H 3.757373 1.077977 2.071410 0.000000 10 H 5.477502 2.090457 1.073410 2.411818 0.000000 11 H 4.758201 2.092975 1.074548 3.042135 1.824952 12 C 2.134805 3.088058 3.845509 3.418138 4.616670 13 C 2.626773 4.345684 4.994246 4.734080 5.786597 14 H 3.071658 2.805166 3.339768 3.067983 3.934281 15 H 3.698111 5.006592 5.465199 5.398574 6.158694 16 H 2.439467 4.956744 5.707701 5.359959 6.583110 11 12 13 14 15 11 H 0.000000 12 C 4.072178 0.000000 13 C 5.041368 1.317341 0.000000 14 H 3.668219 1.077723 2.076524 0.000000 15 H 5.453609 2.092565 1.073804 2.420213 0.000000 16 H 5.702108 2.095764 1.075208 3.047095 1.824650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648735 0.886245 0.460858 2 6 0 0.728079 0.942391 -0.248208 3 1 0 -0.522148 0.448548 1.444780 4 1 0 -1.017751 1.899780 0.594696 5 1 0 0.584181 1.311345 -1.261275 6 1 0 1.371590 1.647502 0.266257 7 6 0 -1.663180 0.093983 -0.332532 8 6 0 -2.409516 -0.876018 0.150560 9 1 0 -1.763529 0.375712 -1.368193 10 1 0 -3.125506 -1.394575 -0.458264 11 1 0 -2.336324 -1.192642 1.174789 12 6 0 1.382586 -0.413551 -0.289916 13 6 0 2.580869 -0.682992 0.186432 14 1 0 0.793882 -1.197389 -0.737702 15 1 0 2.997435 -1.671777 0.143628 16 1 0 3.197552 0.073152 0.638119 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4262464 1.8437509 1.6180334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0556814716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006328 -0.001274 -0.002754 Ang= 0.80 deg. 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 canonical form, NReq=4722886. 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) = -231.692263543 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000744454 0.001133162 -0.000430259 2 6 -0.000084375 -0.001226158 0.000580382 3 1 -0.000635367 -0.000430691 0.000093890 4 1 0.000391351 -0.000244150 0.000788262 5 1 -0.000156192 -0.000019444 -0.000181815 6 1 0.000087898 0.000189766 0.000019011 7 6 0.000457113 -0.001008565 0.000108022 8 6 0.000208541 0.001084756 -0.000196856 9 1 -0.000398433 -0.000810630 -0.000541199 10 1 0.000008084 0.000120429 -0.000052149 11 1 -0.000008101 -0.000123715 0.000043439 12 6 0.001533175 0.002447404 0.000030036 13 6 -0.001021434 0.000007134 0.000463080 14 1 0.000881689 -0.001066383 -0.000886334 15 1 -0.000057507 -0.000243395 0.000338051 16 1 -0.000461988 0.000190482 -0.000175561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002447404 RMS 0.000673943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652198 RMS 0.000462989 Search for a local minimum. Step number 11 out of a maximum of 76 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 9 10 11 DE= -2.92D-04 DEPred=-2.24D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 3.0534D+00 8.0958D-01 Trust test= 1.30D+00 RLast= 2.70D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00240 0.00312 0.01185 0.02207 0.02421 Eigenvalues --- 0.03193 0.03196 0.03490 0.03782 0.04666 Eigenvalues --- 0.04857 0.05680 0.05838 0.10110 0.11257 Eigenvalues --- 0.12805 0.13416 0.14495 0.15532 0.16001 Eigenvalues --- 0.16059 0.16118 0.17331 0.19480 0.21503 Eigenvalues --- 0.22131 0.24133 0.30916 0.32459 0.35052 Eigenvalues --- 0.35090 0.35268 0.35749 0.36578 0.36642 Eigenvalues --- 0.36822 0.36968 0.38447 0.38931 0.41215 Eigenvalues --- 0.66739 0.71533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-4.11188459D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58012 -0.58012 Iteration 1 RMS(Cart)= 0.04811633 RMS(Int)= 0.00101883 Iteration 2 RMS(Cart)= 0.00155177 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92849 0.00073 0.00065 0.00088 0.00152 2.93002 R2 2.04903 -0.00026 0.00061 -0.00049 0.00013 2.04916 R3 2.05393 0.00009 -0.00046 0.00011 -0.00036 2.05357 R4 2.85733 -0.00093 -0.00090 -0.00280 -0.00370 2.85363 R5 2.05550 -0.00016 0.00122 -0.00041 0.00081 2.05630 R6 2.04925 -0.00010 -0.00008 0.00015 0.00008 2.04933 R7 2.84634 0.00161 -0.00143 0.00393 0.00250 2.84884 R8 2.48648 0.00074 0.00067 0.00018 0.00085 2.48733 R9 2.03708 -0.00041 0.00027 -0.00104 -0.00078 2.03630 R10 2.02845 0.00004 0.00014 -0.00002 0.00013 2.02858 R11 2.03060 -0.00006 -0.00007 -0.00012 -0.00019 2.03041 R12 2.48941 -0.00165 -0.00186 -0.00095 -0.00281 2.48661 R13 2.03660 -0.00160 -0.00143 -0.00294 -0.00437 2.03224 R14 2.02920 -0.00028 0.00013 -0.00052 -0.00039 2.02881 R15 2.03185 -0.00032 -0.00070 -0.00028 -0.00099 2.03086 A1 1.90297 0.00020 0.00113 0.00199 0.00312 1.90609 A2 1.90096 -0.00035 0.00143 -0.00388 -0.00245 1.89851 A3 1.95516 0.00020 -0.00172 0.00037 -0.00135 1.95381 A4 1.88002 0.00009 -0.00150 0.00051 -0.00099 1.87903 A5 1.92086 -0.00014 0.00066 0.00071 0.00136 1.92223 A6 1.90227 -0.00001 0.00000 0.00025 0.00025 1.90251 A7 1.89748 -0.00024 -0.00054 -0.00036 -0.00090 1.89658 A8 1.91103 -0.00011 0.00059 -0.00136 -0.00077 1.91025 A9 1.94563 0.00066 0.00191 0.00328 0.00518 1.95081 A10 1.87528 0.00010 -0.00187 0.00017 -0.00170 1.87358 A11 1.91458 -0.00008 -0.00083 -0.00089 -0.00172 1.91286 A12 1.91838 -0.00034 0.00060 -0.00095 -0.00036 1.91802 A13 2.18239 0.00003 0.00005 0.00096 0.00101 2.18340 A14 2.01489 -0.00041 -0.00036 -0.00220 -0.00256 2.01233 A15 2.08587 0.00038 0.00033 0.00126 0.00158 2.08745 A16 2.12497 0.00019 -0.00003 0.00078 0.00075 2.12572 A17 2.12768 -0.00017 0.00019 -0.00115 -0.00096 2.12672 A18 2.03054 -0.00001 -0.00016 0.00037 0.00021 2.03075 A19 2.17655 -0.00007 0.00407 -0.00384 0.00023 2.17677 A20 2.09250 -0.00026 0.00118 -0.00458 -0.00340 2.08911 A21 2.12563 -0.00002 -0.00119 0.00062 -0.00058 2.12504 A22 2.12913 -0.00016 0.00012 0.00002 0.00012 2.12925 A23 2.02842 0.00018 0.00109 -0.00062 0.00045 2.02887 A24 4.26905 -0.00033 0.00525 -0.00842 -0.00317 4.26588 A25 3.12728 0.00007 0.00957 0.01303 0.02260 3.14988 D1 3.06729 0.00012 -0.00279 -0.00480 -0.00759 3.05970 D2 -1.17190 0.00004 -0.00502 -0.00556 -0.01057 -1.18247 D3 0.95463 -0.00003 -0.00260 -0.00552 -0.00812 0.94651 D4 -1.16877 0.00015 -0.00314 -0.00526 -0.00840 -1.17718 D5 0.87522 0.00007 -0.00537 -0.00602 -0.01139 0.86383 D6 3.00175 0.00000 -0.00295 -0.00598 -0.00893 2.99282 D7 0.93686 0.00003 -0.00327 -0.00732 -0.01059 0.92628 D8 2.98086 -0.00005 -0.00550 -0.00808 -0.01358 2.96729 D9 -1.17579 -0.00012 -0.00309 -0.00804 -0.01112 -1.18691 D10 2.26116 -0.00035 -0.03933 -0.05060 -0.08993 2.17123 D11 -0.88913 -0.00031 -0.03668 -0.04785 -0.08453 -0.97367 D12 0.14099 -0.00064 -0.04007 -0.05388 -0.09395 0.04705 D13 -3.00930 -0.00060 -0.03742 -0.05113 -0.08855 -3.09785 D14 -1.91714 -0.00067 -0.03864 -0.05505 -0.09369 -2.01083 D15 1.21575 -0.00063 -0.03599 -0.05230 -0.08829 1.12746 D16 -2.16271 0.00019 -0.07212 0.01308 -0.05904 -2.22175 D17 2.01783 0.00012 -0.07212 0.01201 -0.06011 1.95772 D18 -0.04044 0.00026 -0.06970 0.01290 -0.05679 -0.09723 D19 3.12493 0.00009 0.00285 0.00391 0.00677 3.13170 D20 -0.01666 0.00009 0.00445 0.00388 0.00834 -0.00833 D21 -0.00763 0.00005 0.00011 0.00107 0.00118 -0.00645 D22 3.13396 0.00005 0.00171 0.00104 0.00274 3.13670 D23 3.12685 0.00030 0.01276 0.00461 0.01737 -3.13897 D24 -0.01649 0.00037 0.00632 0.01936 0.02568 0.00918 D25 -0.00043 0.00022 0.00319 -0.00843 -0.00523 -0.00566 D26 3.13941 0.00030 -0.00325 0.00632 0.00308 -3.14070 Item Value Threshold Converged? Maximum Force 0.001652 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.159824 0.001800 NO RMS Displacement 0.048329 0.001200 NO Predicted change in Energy=-1.508903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427388 -0.948342 -0.704444 2 6 0 0.999295 -0.953907 -0.097330 3 1 0 -0.371219 -0.648231 -1.744938 4 1 0 -0.824463 -1.959445 -0.673931 5 1 0 0.924584 -1.174347 0.965633 6 1 0 1.582101 -1.747443 -0.551961 7 6 0 -1.358841 -0.031181 0.051558 8 6 0 -2.048519 0.954603 -0.482354 9 1 0 -1.443721 -0.229481 1.107314 10 1 0 -2.703595 1.569609 0.105009 11 1 0 -1.987880 1.186900 -1.529637 12 6 0 1.694879 0.369375 -0.291675 13 6 0 2.887266 0.517647 -0.828056 14 1 0 1.153140 1.233316 0.049850 15 1 0 3.339511 1.484709 -0.941539 16 1 0 3.460464 -0.319579 -1.182242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550497 0.000000 3 H 1.084366 2.164800 0.000000 4 H 1.086705 2.160941 1.752646 0.000000 5 H 2.160570 1.088148 3.050098 2.522640 0.000000 6 H 2.167916 1.084459 2.539078 2.418961 1.750388 7 C 1.510076 2.536611 2.140922 2.128402 2.712267 8 C 2.509700 3.616604 2.641313 3.166495 3.932994 9 H 2.198218 2.818561 3.075867 2.559119 2.553764 10 H 3.489472 4.485584 3.712290 4.073341 4.629649 11 H 2.770440 3.944334 2.455128 3.461973 4.503810 12 C 2.531951 1.507542 2.723280 3.452044 2.134773 13 C 3.626477 2.502772 3.580177 4.465050 3.151553 14 H 2.797617 2.197561 3.014158 3.824721 2.586066 15 H 4.490599 3.483697 4.354813 5.410405 4.066910 16 H 3.967244 2.763468 3.886699 4.616074 3.431425 6 7 8 9 10 6 H 0.000000 7 C 3.458169 0.000000 8 C 4.526290 1.316240 0.000000 9 H 3.770013 1.077566 2.072410 0.000000 10 H 5.459087 2.091351 1.073477 2.414254 0.000000 11 H 4.723450 2.092746 1.074448 3.042327 1.825043 12 C 2.135740 3.098945 3.793663 3.488066 4.576515 13 C 2.628748 4.370854 4.967134 4.802219 5.764978 14 H 3.071010 2.812295 3.257537 3.162545 3.871762 15 H 3.699604 5.035740 5.433482 5.478645 6.133644 16 H 2.442191 4.983085 5.697568 5.413059 6.574319 11 12 13 14 15 11 H 0.000000 12 C 3.970341 0.000000 13 C 4.970630 1.315856 0.000000 14 H 3.516097 1.075413 2.071254 0.000000 15 H 5.368020 2.090719 1.073598 2.413766 0.000000 16 H 5.663445 2.094053 1.074686 3.041919 1.824288 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662968 0.902367 0.461389 2 6 0 0.715976 0.936532 -0.246698 3 1 0 -0.544722 0.478674 1.452526 4 1 0 -1.021072 1.921596 0.579122 5 1 0 0.574512 1.284410 -1.267989 6 1 0 1.360476 1.651891 0.252234 7 6 0 -1.681286 0.110983 -0.324148 8 6 0 -2.369491 -0.909823 0.141487 9 1 0 -1.833244 0.436342 -1.340120 10 1 0 -3.088440 -1.429957 -0.462604 11 1 0 -2.243635 -1.267165 1.146926 12 6 0 1.370969 -0.421208 -0.261124 13 6 0 2.591753 -0.668948 0.162891 14 1 0 0.772680 -1.221191 -0.659360 15 1 0 3.012486 -1.656065 0.128306 16 1 0 3.221245 0.102047 0.568176 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3701846 1.8585527 1.6192711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1400760286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000150 -0.001679 -0.003382 Ang= -0.43 deg. 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 canonical form, NReq=4722943. 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) = -231.692461483 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488694 0.000624044 -0.000909003 2 6 -0.000244173 -0.000804503 0.000228481 3 1 -0.000241301 -0.000247473 0.000211894 4 1 0.000249618 -0.000252518 0.000619141 5 1 -0.000172159 0.000229245 -0.000397590 6 1 0.000198703 0.000264059 -0.000039450 7 6 0.000026999 -0.000365551 0.000143603 8 6 0.000268770 0.000539440 0.000029105 9 1 -0.000319907 -0.000389772 -0.000239977 10 1 0.000068710 0.000056242 -0.000033613 11 1 -0.000029388 -0.000088675 -0.000040722 12 6 0.000996259 0.000735340 0.001820867 13 6 0.000071725 0.000065238 -0.001402312 14 1 -0.000496084 -0.000163655 -0.000215772 15 1 0.000010981 -0.000097864 0.000149606 16 1 0.000099942 -0.000103597 0.000075744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820867 RMS 0.000485012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000642101 RMS 0.000235373 Search for a local minimum. Step number 12 out of a maximum of 76 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 10 11 12 DE= -1.98D-04 DEPred=-1.51D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 3.0534D+00 7.4401D-01 Trust test= 1.31D+00 RLast= 2.48D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00249 0.00274 0.01003 0.02291 0.02431 Eigenvalues --- 0.03194 0.03200 0.03549 0.03755 0.04653 Eigenvalues --- 0.04813 0.05694 0.05881 0.10102 0.11285 Eigenvalues --- 0.12886 0.13413 0.14496 0.15546 0.15998 Eigenvalues --- 0.16056 0.16161 0.17322 0.19503 0.21491 Eigenvalues --- 0.22131 0.24125 0.30913 0.31938 0.35051 Eigenvalues --- 0.35143 0.35262 0.35768 0.36595 0.36665 Eigenvalues --- 0.36822 0.36973 0.38429 0.39077 0.41309 Eigenvalues --- 0.66667 0.74039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.69539702D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46262 -0.50775 0.04512 Iteration 1 RMS(Cart)= 0.03691033 RMS(Int)= 0.00054692 Iteration 2 RMS(Cart)= 0.00080163 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93002 0.00051 0.00065 0.00222 0.00288 2.93289 R2 2.04916 -0.00028 0.00001 -0.00075 -0.00074 2.04842 R3 2.05357 0.00016 -0.00013 0.00018 0.00005 2.05363 R4 2.85363 -0.00023 -0.00164 -0.00071 -0.00235 2.85128 R5 2.05630 -0.00042 0.00028 -0.00086 -0.00058 2.05572 R6 2.04933 -0.00007 0.00004 0.00010 0.00014 2.04947 R7 2.84884 0.00064 0.00127 0.00010 0.00137 2.85021 R8 2.48733 0.00024 0.00034 0.00088 0.00122 2.48855 R9 2.03630 -0.00014 -0.00038 -0.00034 -0.00072 2.03558 R10 2.02858 -0.00003 0.00005 0.00002 0.00006 2.02864 R11 2.03041 0.00002 -0.00008 0.00001 -0.00007 2.03034 R12 2.48661 0.00063 -0.00115 0.00068 -0.00047 2.48614 R13 2.03224 0.00005 -0.00191 0.00089 -0.00102 2.03122 R14 2.02881 -0.00010 -0.00019 -0.00026 -0.00045 2.02836 R15 2.03086 0.00011 -0.00040 0.00004 -0.00036 2.03050 A1 1.90609 0.00003 0.00136 0.00081 0.00217 1.90826 A2 1.89851 -0.00025 -0.00124 -0.00106 -0.00231 1.89620 A3 1.95381 0.00008 -0.00049 -0.00068 -0.00117 1.95264 A4 1.87903 0.00014 -0.00034 0.00134 0.00100 1.88003 A5 1.92223 -0.00005 0.00058 -0.00033 0.00025 1.92247 A6 1.90251 0.00005 0.00011 -0.00001 0.00010 1.90261 A7 1.89658 -0.00007 -0.00038 0.00017 -0.00021 1.89637 A8 1.91025 0.00001 -0.00040 0.00060 0.00020 1.91045 A9 1.95081 0.00026 0.00225 0.00042 0.00267 1.95347 A10 1.87358 0.00013 -0.00064 0.00129 0.00065 1.87423 A11 1.91286 -0.00009 -0.00073 -0.00195 -0.00268 1.91018 A12 1.91802 -0.00024 -0.00021 -0.00048 -0.00070 1.91732 A13 2.18340 -0.00013 0.00046 -0.00114 -0.00068 2.18272 A14 2.01233 -0.00005 -0.00116 -0.00035 -0.00151 2.01082 A15 2.08745 0.00018 0.00070 0.00150 0.00219 2.08965 A16 2.12572 0.00009 0.00035 0.00031 0.00066 2.12638 A17 2.12672 -0.00010 -0.00046 -0.00020 -0.00066 2.12606 A18 2.03075 0.00001 0.00011 -0.00011 0.00000 2.03074 A19 2.17677 -0.00021 -0.00021 -0.00124 -0.00145 2.17532 A20 2.08911 0.00052 -0.00166 0.00345 0.00179 2.09089 A21 2.12504 -0.00001 -0.00018 -0.00054 -0.00073 2.12432 A22 2.12925 -0.00001 0.00005 -0.00029 -0.00025 2.12900 A23 2.02887 0.00002 0.00012 0.00088 0.00100 2.02987 A24 4.26588 0.00031 -0.00188 0.00221 0.00033 4.26621 A25 3.14988 -0.00033 0.00971 -0.01306 -0.00335 3.14652 D1 3.05970 0.00001 -0.00329 0.01726 0.01397 3.07367 D2 -1.18247 0.00012 -0.00450 0.01924 0.01474 -1.16773 D3 0.94651 0.00000 -0.00355 0.01932 0.01577 0.96228 D4 -1.17718 0.00005 -0.00364 0.01872 0.01508 -1.16210 D5 0.86383 0.00017 -0.00485 0.02070 0.01585 0.87968 D6 2.99282 0.00004 -0.00390 0.02078 0.01688 3.00970 D7 0.92628 -0.00001 -0.00464 0.01757 0.01293 0.93920 D8 2.96729 0.00011 -0.00585 0.01955 0.01369 2.98098 D9 -1.18691 -0.00001 -0.00490 0.01963 0.01473 -1.17219 D10 2.17123 -0.00025 -0.03854 -0.03251 -0.07105 2.10018 D11 -0.97367 -0.00020 -0.03625 -0.02934 -0.06559 -1.03926 D12 0.04705 -0.00031 -0.04035 -0.03285 -0.07319 -0.02614 D13 -3.09785 -0.00026 -0.03805 -0.02968 -0.06774 3.11759 D14 -2.01083 -0.00047 -0.04034 -0.03428 -0.07461 -2.08544 D15 1.12746 -0.00042 -0.03805 -0.03111 -0.06916 1.05830 D16 -2.22175 0.00036 -0.02170 0.02300 0.00130 -2.22045 D17 1.95772 0.00034 -0.02220 0.02383 0.00164 1.95936 D18 -0.09723 0.00038 -0.02085 0.02371 0.00286 -0.09437 D19 3.13170 0.00010 0.00291 0.00493 0.00785 3.13955 D20 -0.00833 0.00010 0.00351 0.00534 0.00885 0.00053 D21 -0.00645 0.00004 0.00054 0.00164 0.00217 -0.00428 D22 3.13670 0.00005 0.00114 0.00205 0.00318 3.13988 D23 -3.13897 -0.00004 0.00704 -0.00407 0.00297 -3.13600 D24 0.00918 -0.00027 0.01139 -0.01501 -0.00362 0.00556 D25 -0.00566 0.00029 -0.00267 0.00899 0.00632 0.00066 D26 -3.14070 0.00006 0.00168 -0.00194 -0.00027 -3.14096 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.157871 0.001800 NO RMS Displacement 0.036912 0.001200 NO Predicted change in Energy=-7.715171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433624 -0.969884 -0.697484 2 6 0 0.997265 -0.956475 -0.096532 3 1 0 -0.386597 -0.686411 -1.742679 4 1 0 -0.822212 -1.983506 -0.646879 5 1 0 0.929993 -1.174433 0.967124 6 1 0 1.587828 -1.743896 -0.551960 7 6 0 -1.365850 -0.048236 0.049571 8 6 0 -2.006163 0.972767 -0.481221 9 1 0 -1.491383 -0.272039 1.095743 10 1 0 -2.660113 1.595006 0.099806 11 1 0 -1.904338 1.227062 -1.520127 12 6 0 1.678692 0.374479 -0.294228 13 6 0 2.866725 0.533021 -0.836688 14 1 0 1.128587 1.232457 0.047260 15 1 0 3.310210 1.503875 -0.950123 16 1 0 3.446595 -0.299582 -1.190327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552019 0.000000 3 H 1.083975 2.167443 0.000000 4 H 1.086734 2.160594 1.752995 0.000000 5 H 2.161529 1.087839 3.051984 2.515914 0.000000 6 H 2.169456 1.084533 2.536620 2.423781 1.750615 7 C 1.508831 2.535853 2.139711 2.127405 2.716821 8 C 2.508694 3.590340 2.639535 3.188845 3.915250 9 H 2.195792 2.843121 3.073905 2.532516 2.587261 10 H 3.488781 4.463745 3.710592 4.091597 4.616372 11 H 2.768811 3.900481 2.452437 3.498757 4.470685 12 C 2.536100 1.508266 2.736589 3.455282 2.133234 13 C 3.629105 2.502262 3.590535 4.469585 3.149614 14 H 2.800973 2.197577 3.030135 3.824900 2.584319 15 H 4.494396 3.483053 4.369425 5.415781 4.063816 16 H 3.968412 2.761723 3.892055 4.621001 3.428301 6 7 8 9 10 6 H 0.000000 7 C 3.458513 0.000000 8 C 4.505778 1.316886 0.000000 9 H 3.789832 1.077183 2.073971 0.000000 10 H 5.442249 2.092340 1.073510 2.417370 0.000000 11 H 4.686060 2.092918 1.074411 3.043125 1.825038 12 C 2.135930 3.092914 3.737790 3.521275 4.524399 13 C 2.626975 4.363256 4.905586 4.834823 5.705329 14 H 3.070610 2.803996 3.189575 3.197979 3.806370 15 H 3.697722 5.027322 5.363373 5.513141 6.062624 16 H 2.438969 4.975956 5.643959 5.441553 6.522714 11 12 13 14 15 11 H 0.000000 12 C 3.881730 0.000000 13 C 4.869479 1.315607 0.000000 14 H 3.413995 1.074875 2.071641 0.000000 15 H 5.252907 2.089876 1.073361 2.414108 0.000000 16 H 5.574216 2.093521 1.074494 3.041697 1.824488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671264 0.919315 0.462341 2 6 0 0.709147 0.943673 -0.246628 3 1 0 -0.555687 0.508951 1.458958 4 1 0 -1.027395 1.940935 0.564582 5 1 0 0.569749 1.291802 -1.267788 6 1 0 1.359022 1.654365 0.252162 7 6 0 -1.688157 0.119714 -0.314279 8 6 0 -2.321611 -0.942195 0.138794 9 1 0 -1.884103 0.472963 -1.312849 10 1 0 -3.038395 -1.472036 -0.459465 11 1 0 -2.150888 -1.324214 1.128377 12 6 0 1.357224 -0.418143 -0.264465 13 6 0 2.576464 -0.671642 0.159815 14 1 0 0.753793 -1.213800 -0.662154 15 1 0 2.993494 -1.659898 0.120567 16 1 0 3.209596 0.096604 0.564139 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2088923 1.8913717 1.6339915 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3759978011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001515 -0.001174 -0.002431 Ang= -0.35 deg. 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 canonical form, NReq=4722930. 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) = -231.692566983 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056334 0.000099271 -0.000763347 2 6 -0.000249477 -0.000274714 0.000249186 3 1 0.000163746 -0.000086310 0.000053500 4 1 0.000269593 -0.000151643 0.000299368 5 1 -0.000348248 0.000017823 -0.000221019 6 1 0.000016599 0.000209354 -0.000013106 7 6 -0.000418083 0.000395157 -0.000076967 8 6 0.000347129 -0.000230826 0.000452255 9 1 -0.000306720 0.000021691 0.000065390 10 1 0.000034458 -0.000045700 -0.000012406 11 1 0.000033301 -0.000053265 -0.000054942 12 6 0.000275131 -0.000029504 0.001117696 13 6 0.000373588 0.000155286 -0.000851073 14 1 -0.000423676 0.000059490 -0.000010812 15 1 0.000115132 0.000041724 -0.000100802 16 1 0.000173863 -0.000127833 -0.000132921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117696 RMS 0.000307660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053959 RMS 0.000229516 Search for a local minimum. Step number 13 out of a maximum of 76 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 12 13 DE= -1.05D-04 DEPred=-7.72D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 3.0534D+00 5.3619D-01 Trust test= 1.37D+00 RLast= 1.79D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00222 0.00315 0.00748 0.02216 0.02428 Eigenvalues --- 0.03193 0.03201 0.03549 0.03785 0.04676 Eigenvalues --- 0.04834 0.05691 0.05872 0.10069 0.11353 Eigenvalues --- 0.12871 0.13421 0.14436 0.15584 0.15994 Eigenvalues --- 0.16052 0.16195 0.17542 0.19483 0.21508 Eigenvalues --- 0.22138 0.24119 0.30902 0.31937 0.35065 Eigenvalues --- 0.35105 0.35270 0.35745 0.36591 0.36645 Eigenvalues --- 0.36822 0.36971 0.38483 0.39728 0.41325 Eigenvalues --- 0.67569 0.75330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.19057391D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53977 -0.22950 -0.87185 0.56158 Iteration 1 RMS(Cart)= 0.04267446 RMS(Int)= 0.00076341 Iteration 2 RMS(Cart)= 0.00107428 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93289 -0.00005 0.00140 0.00036 0.00175 2.93464 R2 2.04842 -0.00007 -0.00095 0.00030 -0.00065 2.04776 R3 2.05363 0.00006 0.00037 -0.00029 0.00007 2.05370 R4 2.85128 0.00043 -0.00155 0.00154 0.00000 2.85127 R5 2.05572 -0.00020 -0.00124 0.00042 -0.00082 2.05490 R6 2.04947 -0.00014 0.00017 -0.00055 -0.00038 2.04909 R7 2.85021 0.00032 0.00290 -0.00095 0.00195 2.85216 R8 2.48855 -0.00061 0.00027 -0.00049 -0.00021 2.48834 R9 2.03558 0.00009 -0.00089 0.00081 -0.00008 2.03550 R10 2.02864 -0.00005 -0.00007 0.00000 -0.00007 2.02857 R11 2.03034 0.00004 -0.00003 0.00009 0.00006 2.03041 R12 2.48614 0.00105 0.00067 -0.00020 0.00047 2.48661 R13 2.03122 0.00026 -0.00052 0.00007 -0.00046 2.03076 R14 2.02836 0.00010 -0.00049 0.00051 0.00002 2.02838 R15 2.03050 0.00024 0.00018 -0.00005 0.00013 2.03062 A1 1.90826 -0.00023 0.00105 -0.00155 -0.00050 1.90776 A2 1.89620 -0.00026 -0.00339 -0.00095 -0.00434 1.89186 A3 1.95264 0.00020 0.00061 0.00013 0.00074 1.95338 A4 1.88003 0.00014 0.00168 0.00042 0.00210 1.88213 A5 1.92247 0.00013 -0.00008 0.00252 0.00243 1.92490 A6 1.90261 0.00001 0.00013 -0.00060 -0.00047 1.90214 A7 1.89637 -0.00016 0.00013 -0.00051 -0.00038 1.89599 A8 1.91045 -0.00012 -0.00070 -0.00214 -0.00284 1.90761 A9 1.95347 0.00010 0.00120 0.00001 0.00121 1.95468 A10 1.87423 0.00014 0.00163 0.00017 0.00180 1.87603 A11 1.91018 0.00022 -0.00118 0.00465 0.00346 1.91364 A12 1.91732 -0.00017 -0.00107 -0.00213 -0.00319 1.91413 A13 2.18272 -0.00004 -0.00011 -0.00045 -0.00056 2.18216 A14 2.01082 0.00024 -0.00126 0.00181 0.00055 2.01137 A15 2.08965 -0.00020 0.00136 -0.00136 0.00000 2.08964 A16 2.12638 0.00002 0.00062 -0.00010 0.00052 2.12690 A17 2.12606 -0.00008 -0.00084 0.00000 -0.00084 2.12522 A18 2.03074 0.00006 0.00022 0.00009 0.00031 2.03105 A19 2.17532 -0.00005 -0.00465 0.00302 -0.00163 2.17369 A20 2.09089 0.00031 -0.00124 0.00251 0.00128 2.09217 A21 2.12432 0.00010 0.00057 0.00016 0.00074 2.12506 A22 2.12900 0.00003 -0.00021 -0.00030 -0.00051 2.12849 A23 2.02987 -0.00014 -0.00038 0.00014 -0.00024 2.02963 A24 4.26621 0.00026 -0.00589 0.00554 -0.00035 4.26586 A25 3.14652 -0.00018 -0.00406 -0.00573 -0.00978 3.13674 D1 3.07367 0.00013 0.00789 -0.01536 -0.00747 3.06620 D2 -1.16773 0.00013 0.00953 -0.01665 -0.00711 -1.17485 D3 0.96228 -0.00010 0.00851 -0.02084 -0.01232 0.94996 D4 -1.16210 0.00003 0.00857 -0.01627 -0.00770 -1.16980 D5 0.87968 0.00003 0.01022 -0.01756 -0.00734 0.87234 D6 3.00970 -0.00020 0.00920 -0.02175 -0.01255 2.99714 D7 0.93920 0.00000 0.00686 -0.01757 -0.01071 0.92850 D8 2.98098 0.00000 0.00850 -0.01885 -0.01035 2.97063 D9 -1.17219 -0.00024 0.00749 -0.02304 -0.01556 -1.18774 D10 2.10018 -0.00009 -0.02818 -0.01518 -0.04335 2.05683 D11 -1.03926 -0.00008 -0.02612 -0.01460 -0.04072 -1.07998 D12 -0.02614 -0.00003 -0.02987 -0.01506 -0.04492 -0.07107 D13 3.11759 -0.00002 -0.02781 -0.01448 -0.04229 3.07530 D14 -2.08544 -0.00028 -0.03194 -0.01668 -0.04862 -2.13406 D15 1.05830 -0.00027 -0.02989 -0.01610 -0.04599 1.01231 D16 -2.22045 0.00045 0.05220 0.02276 0.07496 -2.14549 D17 1.95936 0.00044 0.05205 0.02025 0.07230 2.03166 D18 -0.09437 0.00025 0.05139 0.01855 0.06994 -0.02443 D19 3.13955 0.00000 0.00357 0.00048 0.00405 -3.13958 D20 0.00053 0.00002 0.00306 0.00235 0.00540 0.00593 D21 -0.00428 -0.00001 0.00143 -0.00012 0.00132 -0.00297 D22 3.13988 0.00001 0.00092 0.00175 0.00267 -3.14064 D23 -3.13600 -0.00013 -0.00536 0.00154 -0.00382 -3.13983 D24 0.00556 -0.00006 -0.00010 -0.00773 -0.00783 -0.00227 D25 0.00066 0.00005 -0.00130 0.00726 0.00596 0.00662 D26 -3.14096 0.00012 0.00395 -0.00200 0.00195 -3.13901 Item Value Threshold Converged? Maximum Force 0.001054 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.136915 0.001800 NO RMS Displacement 0.042655 0.001200 NO Predicted change in Energy=-4.447980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425539 -0.975157 -0.694567 2 6 0 0.996356 -0.952396 -0.070597 3 1 0 -0.363376 -0.690470 -1.738282 4 1 0 -0.803780 -1.992968 -0.649072 5 1 0 0.912586 -1.164183 0.992691 6 1 0 1.594804 -1.740621 -0.513700 7 6 0 -1.377817 -0.064324 0.040357 8 6 0 -1.982099 0.980555 -0.485915 9 1 0 -1.549177 -0.316175 1.073527 10 1 0 -2.650173 1.596287 0.085837 11 1 0 -1.835618 1.260930 -1.512738 12 6 0 1.680190 0.378149 -0.270585 13 6 0 2.841665 0.537776 -0.868061 14 1 0 1.151985 1.233199 0.109844 15 1 0 3.288520 1.506717 -0.984700 16 1 0 3.397089 -0.293115 -1.262780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552947 0.000000 3 H 1.083628 2.167637 0.000000 4 H 1.086773 2.158220 1.754091 0.000000 5 H 2.161747 1.087406 3.051342 2.515587 0.000000 6 H 2.168049 1.084333 2.537102 2.415618 1.751262 7 C 1.508828 2.537259 2.141192 2.127086 2.713406 8 C 2.508231 3.574911 2.642161 3.202639 3.894275 9 H 2.196128 2.862436 3.074490 2.516862 2.604981 10 H 3.488602 4.451677 3.712965 4.102683 4.597371 11 H 2.767275 3.872810 2.454858 3.521145 4.439703 12 C 2.538758 1.509296 2.733540 3.454787 2.136322 13 C 3.604676 2.502344 3.540926 4.443185 3.174966 14 H 2.830635 2.198546 3.067962 3.848263 2.565964 15 H 4.476395 3.483796 4.328032 5.395124 4.085198 16 H 3.924351 2.760339 3.811179 4.573122 3.466795 6 7 8 9 10 6 H 0.000000 7 C 3.457373 0.000000 8 C 4.494420 1.316773 0.000000 9 H 3.799073 1.077142 2.073835 0.000000 10 H 5.432700 2.092507 1.073475 2.417692 0.000000 11 H 4.666388 2.092363 1.074445 3.042708 1.825213 12 C 2.134381 3.105459 3.717744 3.566165 4.512531 13 C 2.621322 4.357955 4.859093 4.876319 5.673680 14 H 3.070587 2.843993 3.200194 3.259682 3.819530 15 H 3.692657 5.029276 5.320250 5.564400 6.035076 16 H 2.429944 4.954820 5.582241 5.470321 6.477498 11 12 13 14 15 11 H 0.000000 12 C 3.831859 0.000000 13 C 4.776560 1.315858 0.000000 14 H 3.399899 1.074633 2.072421 0.000000 15 H 5.157133 2.090539 1.073373 2.416117 0.000000 16 H 5.464316 2.093511 1.074560 3.042075 1.824420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664441 0.914814 0.476716 2 6 0 0.702485 0.949236 -0.259473 3 1 0 -0.529245 0.488022 1.463540 4 1 0 -1.012956 1.936678 0.600839 5 1 0 0.541930 1.306970 -1.273722 6 1 0 1.358413 1.656670 0.235577 7 6 0 -1.699755 0.133308 -0.293955 8 6 0 -2.293215 -0.961548 0.133814 9 1 0 -1.943955 0.528352 -1.265830 10 1 0 -3.023235 -1.479049 -0.459154 11 1 0 -2.075200 -1.383460 1.097604 12 6 0 1.357842 -0.409790 -0.298583 13 6 0 2.557176 -0.673677 0.174115 14 1 0 0.774742 -1.193450 -0.746587 15 1 0 2.981195 -1.658329 0.121211 16 1 0 3.167765 0.083540 0.630714 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0990286 1.9102753 1.6468906 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4782370870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005986 -0.001585 -0.001394 Ang= -0.73 deg. 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 canonical form, NReq=4722955. 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) = -231.692646273 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028926 -0.000218782 -0.000065514 2 6 0.000182374 0.000228209 -0.000284356 3 1 0.000126993 0.000019796 -0.000007395 4 1 0.000041022 -0.000031202 -0.000051977 5 1 -0.000050884 0.000082698 -0.000104778 6 1 0.000049394 -0.000049921 0.000031913 7 6 -0.000089974 0.000510931 -0.000150846 8 6 0.000148448 -0.000286662 0.000221899 9 1 -0.000095253 0.000107795 0.000092673 10 1 0.000009521 -0.000047086 0.000005312 11 1 0.000044563 0.000039129 -0.000006225 12 6 -0.000385636 -0.000611715 0.000812236 13 6 0.000332321 0.000039411 -0.000230349 14 1 -0.000396889 0.000237767 0.000066576 15 1 -0.000031356 0.000075703 -0.000235734 16 1 0.000144281 -0.000096070 -0.000093437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812236 RMS 0.000224316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649372 RMS 0.000189050 Search for a local minimum. Step number 14 out of a maximum of 76 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 12 13 14 DE= -7.93D-05 DEPred=-4.45D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 3.0534D+00 5.1000D-01 Trust test= 1.78D+00 RLast= 1.70D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00250 0.00304 0.00483 0.02179 0.02428 Eigenvalues --- 0.03196 0.03203 0.03575 0.03802 0.04681 Eigenvalues --- 0.05123 0.05698 0.05916 0.10023 0.11314 Eigenvalues --- 0.12873 0.13422 0.14389 0.15570 0.15997 Eigenvalues --- 0.16048 0.16171 0.17478 0.19595 0.21547 Eigenvalues --- 0.22182 0.24743 0.30934 0.33521 0.35054 Eigenvalues --- 0.35066 0.35317 0.35730 0.36579 0.36631 Eigenvalues --- 0.36822 0.36966 0.38540 0.39714 0.41409 Eigenvalues --- 0.67623 0.73694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.41172387D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99023 0.41738 -0.58308 0.00587 0.16960 Iteration 1 RMS(Cart)= 0.02071205 RMS(Int)= 0.00016515 Iteration 2 RMS(Cart)= 0.00029151 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93464 -0.00016 0.00070 -0.00030 0.00040 2.93505 R2 2.04776 0.00002 -0.00050 0.00030 -0.00019 2.04757 R3 2.05370 0.00001 0.00022 -0.00019 0.00003 2.05374 R4 2.85127 0.00026 -0.00005 0.00082 0.00077 2.85205 R5 2.05490 -0.00011 -0.00073 0.00029 -0.00044 2.05446 R6 2.04909 0.00005 0.00007 -0.00005 0.00002 2.04911 R7 2.85216 -0.00051 0.00052 -0.00145 -0.00094 2.85122 R8 2.48834 -0.00042 0.00015 -0.00049 -0.00034 2.48800 R9 2.03550 0.00008 -0.00024 0.00031 0.00007 2.03558 R10 2.02857 -0.00003 -0.00004 0.00000 -0.00004 2.02854 R11 2.03041 0.00002 0.00002 0.00001 0.00003 2.03044 R12 2.48661 0.00065 0.00084 0.00000 0.00083 2.48745 R13 2.03076 0.00041 0.00077 0.00016 0.00093 2.03169 R14 2.02838 0.00008 -0.00015 0.00026 0.00010 2.02848 R15 2.03062 0.00018 0.00023 0.00013 0.00036 2.03098 A1 1.90776 -0.00007 0.00001 -0.00125 -0.00124 1.90652 A2 1.89186 0.00012 -0.00089 0.00109 0.00020 1.89206 A3 1.95338 -0.00029 0.00026 -0.00097 -0.00072 1.95267 A4 1.88213 -0.00003 0.00100 -0.00016 0.00084 1.88297 A5 1.92490 0.00010 -0.00035 -0.00007 -0.00042 1.92448 A6 1.90214 0.00017 0.00000 0.00142 0.00142 1.90356 A7 1.89599 0.00013 0.00024 -0.00039 -0.00015 1.89584 A8 1.90761 0.00018 0.00007 0.00035 0.00043 1.90804 A9 1.95468 -0.00065 -0.00039 -0.00224 -0.00263 1.95205 A10 1.87603 -0.00005 0.00109 -0.00014 0.00095 1.87698 A11 1.91364 0.00014 -0.00058 0.00146 0.00088 1.91452 A12 1.91413 0.00026 -0.00037 0.00103 0.00066 1.91479 A13 2.18216 0.00003 -0.00047 0.00042 -0.00004 2.18212 A14 2.01137 0.00014 -0.00007 0.00058 0.00052 2.01189 A15 2.08964 -0.00017 0.00052 -0.00100 -0.00048 2.08917 A16 2.12690 -0.00005 0.00014 -0.00021 -0.00007 2.12683 A17 2.12522 0.00002 -0.00015 0.00016 0.00002 2.12524 A18 2.03105 0.00002 0.00001 0.00005 0.00006 2.03111 A19 2.17369 -0.00001 -0.00181 0.00171 -0.00010 2.17359 A20 2.09217 0.00018 0.00097 -0.00034 0.00062 2.09279 A21 2.12506 0.00002 0.00015 0.00034 0.00048 2.12554 A22 2.12849 0.00006 -0.00015 0.00022 0.00006 2.12855 A23 2.02963 -0.00009 0.00001 -0.00054 -0.00053 2.02910 A24 4.26586 0.00017 -0.00084 0.00136 0.00052 4.26638 A25 3.13674 -0.00023 -0.00803 -0.00320 -0.01123 3.12551 D1 3.06620 -0.00009 0.00791 -0.00120 0.00671 3.07291 D2 -1.17485 0.00003 0.00940 -0.00140 0.00800 -1.16685 D3 0.94996 0.00005 0.00873 -0.00134 0.00739 0.95735 D4 -1.16980 -0.00009 0.00861 -0.00148 0.00714 -1.16266 D5 0.87234 0.00002 0.01010 -0.00167 0.00843 0.88076 D6 2.99714 0.00005 0.00943 -0.00161 0.00782 3.00496 D7 0.92850 0.00002 0.00819 0.00040 0.00859 0.93709 D8 2.97063 0.00014 0.00967 0.00021 0.00988 2.98052 D9 -1.18774 0.00016 0.00901 0.00027 0.00928 -1.17847 D10 2.05683 -0.00013 -0.00126 -0.00731 -0.00857 2.04826 D11 -1.07998 -0.00012 -0.00078 -0.00692 -0.00770 -1.08769 D12 -0.07107 0.00008 -0.00119 -0.00501 -0.00620 -0.07727 D13 3.07530 0.00009 -0.00072 -0.00462 -0.00533 3.06997 D14 -2.13406 -0.00005 -0.00220 -0.00563 -0.00783 -2.14189 D15 1.01231 -0.00004 -0.00173 -0.00524 -0.00696 1.00535 D16 -2.14549 0.00005 0.03124 0.00291 0.03415 -2.11134 D17 2.03166 0.00021 0.03159 0.00387 0.03547 2.06713 D18 -0.02443 0.00003 0.03082 0.00258 0.03340 0.00897 D19 -3.13958 -0.00001 0.00114 -0.00061 0.00052 -3.13906 D20 0.00593 -0.00004 0.00079 -0.00103 -0.00024 0.00569 D21 -0.00297 -0.00002 0.00063 -0.00101 -0.00038 -0.00334 D22 -3.14064 -0.00006 0.00029 -0.00143 -0.00114 3.14141 D23 -3.13983 -0.00031 -0.00553 -0.00544 -0.01097 3.13239 D24 -0.00227 -0.00011 -0.00775 0.00206 -0.00570 -0.00796 D25 0.00662 -0.00008 0.00250 -0.00224 0.00026 0.00688 D26 -3.13901 0.00012 0.00028 0.00525 0.00553 -3.13348 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.074291 0.001800 NO RMS Displacement 0.020815 0.001200 NO Predicted change in Energy=-1.355493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421594 -0.980450 -0.691723 2 6 0 0.997476 -0.958984 -0.060784 3 1 0 -0.352535 -0.697647 -1.735411 4 1 0 -0.802166 -1.997398 -0.645937 5 1 0 0.908694 -1.175425 1.000922 6 1 0 1.599596 -1.743737 -0.505101 7 6 0 -1.374665 -0.064152 0.036187 8 6 0 -1.966400 0.985886 -0.493611 9 1 0 -1.557367 -0.315966 1.067462 10 1 0 -2.635165 1.605411 0.073176 11 1 0 -1.807950 1.267410 -1.518356 12 6 0 1.677132 0.374313 -0.252793 13 6 0 2.823119 0.544673 -0.877563 14 1 0 1.154304 1.223418 0.149157 15 1 0 3.263479 1.516417 -0.996070 16 1 0 3.369658 -0.279564 -1.298296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553160 0.000000 3 H 1.083527 2.166841 0.000000 4 H 1.086791 2.158569 1.754558 0.000000 5 H 2.161650 1.087175 3.050654 2.512932 0.000000 6 H 2.168558 1.084345 2.533532 2.419223 1.751694 7 C 1.509238 2.537160 2.141174 2.128494 2.716500 8 C 2.508416 3.571333 2.642141 3.206030 3.895005 9 H 2.196873 2.865943 3.074638 2.516600 2.612385 10 H 3.488788 4.448612 3.712878 4.105756 4.599206 11 H 2.767342 3.866751 2.454953 3.525859 4.437833 12 C 2.536276 1.508801 2.732545 3.453476 2.136349 13 C 3.590084 2.502216 3.516254 4.433787 3.186293 14 H 2.836823 2.198078 3.084258 3.851441 2.557396 15 H 4.461697 3.483840 4.303982 5.385068 4.096218 16 H 3.902917 2.760488 3.771019 4.558579 3.485013 6 7 8 9 10 6 H 0.000000 7 C 3.458356 0.000000 8 C 4.490802 1.316593 0.000000 9 H 3.804983 1.077181 2.073422 0.000000 10 H 5.429954 2.092288 1.073455 2.417011 0.000000 11 H 4.658869 2.092223 1.074460 3.042422 1.825241 12 C 2.134433 3.096648 3.702343 3.561115 4.496417 13 C 2.621556 4.339009 4.825099 4.869546 5.641093 14 H 3.070887 2.840120 3.195053 3.250561 3.809431 15 H 3.692988 5.007607 5.280678 5.554849 5.995432 16 H 2.430242 4.933138 5.542779 5.465685 6.441425 11 12 13 14 15 11 H 0.000000 12 C 3.813800 0.000000 13 C 4.730725 1.316300 0.000000 14 H 3.399630 1.075124 2.073594 0.000000 15 H 5.104330 2.091258 1.073428 2.417853 0.000000 16 H 5.408251 2.094105 1.074750 3.043332 1.824325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660645 0.917095 0.480746 2 6 0 0.703105 0.958068 -0.261420 3 1 0 -0.518800 0.485968 1.464637 4 1 0 -1.011338 1.937489 0.610841 5 1 0 0.538098 1.326517 -1.270858 6 1 0 1.362736 1.658633 0.238480 7 6 0 -1.696392 0.134145 -0.288681 8 6 0 -2.277551 -0.969045 0.133982 9 1 0 -1.951476 0.535104 -1.255367 10 1 0 -3.007989 -1.487200 -0.457864 11 1 0 -2.048084 -1.397974 1.092015 12 6 0 1.353304 -0.402327 -0.316645 13 6 0 2.538863 -0.683592 0.181334 14 1 0 0.773975 -1.174238 -0.790379 15 1 0 2.956268 -1.670904 0.124462 16 1 0 3.142507 0.060541 0.668129 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090117 1.9287528 1.6585817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6376415262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002438 -0.000263 0.000048 Ang= -0.28 deg. 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 canonical form, NReq=4722955. 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) = -231.692660231 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015212 -0.000031148 0.000051062 2 6 0.000158380 0.000197362 -0.000050470 3 1 0.000075467 -0.000002304 -0.000066299 4 1 -0.000033092 0.000059520 -0.000050362 5 1 0.000015090 -0.000020778 -0.000001205 6 1 -0.000028804 -0.000054773 0.000024124 7 6 -0.000032070 0.000091758 -0.000064864 8 6 0.000089486 -0.000136040 0.000070648 9 1 -0.000061403 0.000040938 0.000059581 10 1 0.000006584 -0.000022186 0.000012557 11 1 -0.000003801 0.000010792 -0.000004665 12 6 -0.000158739 -0.000064182 0.000067896 13 6 -0.000150765 -0.000024873 -0.000202183 14 1 0.000029521 -0.000033344 0.000029867 15 1 0.000015672 0.000038028 0.000025509 16 1 0.000093686 -0.000048768 0.000098804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202183 RMS 0.000075281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217681 RMS 0.000060240 Search for a local minimum. Step number 15 out of a maximum of 76 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 12 13 14 15 DE= -1.40D-05 DEPred=-1.36D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 3.0534D+00 2.0751D-01 Trust test= 1.03D+00 RLast= 6.92D-02 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00254 0.00345 0.00358 0.02257 0.02435 Eigenvalues --- 0.03196 0.03204 0.03745 0.03838 0.04654 Eigenvalues --- 0.05182 0.05706 0.05978 0.10037 0.11271 Eigenvalues --- 0.12904 0.13437 0.14376 0.15537 0.15998 Eigenvalues --- 0.16053 0.16085 0.17478 0.19564 0.21505 Eigenvalues --- 0.22226 0.24549 0.30945 0.32441 0.35034 Eigenvalues --- 0.35086 0.35311 0.35746 0.36588 0.36642 Eigenvalues --- 0.36823 0.36956 0.38468 0.39027 0.41411 Eigenvalues --- 0.66378 0.72533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.35149342D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91471 0.13014 -0.00259 -0.09348 0.05122 Iteration 1 RMS(Cart)= 0.00251415 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93505 -0.00003 0.00009 0.00009 0.00018 2.93523 R2 2.04757 0.00007 -0.00005 0.00016 0.00011 2.04768 R3 2.05374 -0.00005 0.00002 -0.00013 -0.00011 2.05363 R4 2.85205 0.00003 0.00002 0.00006 0.00008 2.85213 R5 2.05446 0.00000 -0.00007 0.00003 -0.00004 2.05443 R6 2.04911 0.00001 -0.00002 0.00005 0.00003 2.04915 R7 2.85122 -0.00020 0.00010 -0.00063 -0.00053 2.85069 R8 2.48800 -0.00019 0.00003 -0.00021 -0.00018 2.48782 R9 2.03558 0.00006 0.00000 0.00009 0.00009 2.03566 R10 2.02854 -0.00001 0.00000 -0.00001 -0.00001 2.02852 R11 2.03044 0.00001 0.00001 0.00000 0.00000 2.03044 R12 2.48745 0.00000 0.00007 -0.00001 0.00007 2.48751 R13 2.03169 -0.00003 0.00008 -0.00008 0.00000 2.03169 R14 2.02848 0.00004 -0.00001 0.00006 0.00005 2.02853 R15 2.03098 0.00005 0.00001 0.00010 0.00011 2.03109 A1 1.90652 -0.00007 0.00001 -0.00049 -0.00048 1.90604 A2 1.89206 0.00009 -0.00018 0.00081 0.00062 1.89269 A3 1.95267 -0.00005 0.00011 -0.00028 -0.00016 1.95250 A4 1.88297 -0.00002 0.00012 -0.00014 -0.00003 1.88294 A5 1.92448 0.00008 0.00009 0.00009 0.00017 1.92465 A6 1.90356 -0.00003 -0.00015 0.00004 -0.00011 1.90345 A7 1.89584 0.00007 0.00003 0.00021 0.00025 1.89608 A8 1.90804 0.00002 -0.00012 0.00010 -0.00002 1.90802 A9 1.95205 -0.00022 0.00013 -0.00102 -0.00090 1.95116 A10 1.87698 -0.00004 0.00011 -0.00022 -0.00011 1.87687 A11 1.91452 0.00007 0.00006 0.00036 0.00041 1.91493 A12 1.91479 0.00010 -0.00021 0.00060 0.00039 1.91518 A13 2.18212 -0.00001 -0.00010 0.00004 -0.00006 2.18206 A14 2.01189 0.00008 0.00005 0.00025 0.00030 2.01219 A15 2.08917 -0.00007 0.00005 -0.00029 -0.00024 2.08893 A16 2.12683 -0.00004 0.00002 -0.00019 -0.00017 2.12666 A17 2.12524 0.00003 -0.00002 0.00017 0.00015 2.12539 A18 2.03111 0.00001 0.00000 0.00002 0.00002 2.03113 A19 2.17359 -0.00004 -0.00014 0.00000 -0.00013 2.17346 A20 2.09279 0.00003 0.00025 0.00000 0.00025 2.09305 A21 2.12554 -0.00002 -0.00001 -0.00008 -0.00009 2.12545 A22 2.12855 0.00002 -0.00004 0.00012 0.00008 2.12863 A23 2.02910 0.00001 0.00005 -0.00005 0.00001 2.02911 A24 4.26638 -0.00001 0.00012 0.00000 0.00012 4.26650 A25 3.12551 -0.00001 -0.00078 0.00014 -0.00064 3.12487 D1 3.07291 0.00000 0.00007 -0.00259 -0.00252 3.07039 D2 -1.16685 0.00000 0.00016 -0.00268 -0.00252 -1.16937 D3 0.95735 0.00000 -0.00010 -0.00253 -0.00263 0.95473 D4 -1.16266 -0.00001 0.00011 -0.00258 -0.00247 -1.16513 D5 0.88076 -0.00001 0.00020 -0.00267 -0.00246 0.87830 D6 3.00496 -0.00001 -0.00006 -0.00252 -0.00257 3.00239 D7 0.93709 -0.00002 -0.00012 -0.00217 -0.00229 0.93480 D8 2.98052 -0.00001 -0.00003 -0.00226 -0.00229 2.97822 D9 -1.17847 -0.00001 -0.00030 -0.00211 -0.00240 -1.18087 D10 2.04826 -0.00005 0.00039 -0.00265 -0.00226 2.04601 D11 -1.08769 -0.00005 0.00039 -0.00250 -0.00212 -1.08980 D12 -0.07727 0.00002 0.00023 -0.00189 -0.00165 -0.07892 D13 3.06997 0.00002 0.00023 -0.00174 -0.00151 3.06846 D14 -2.14189 0.00001 0.00013 -0.00179 -0.00165 -2.14354 D15 1.00535 0.00001 0.00013 -0.00164 -0.00151 1.00383 D16 -2.11134 0.00001 0.00353 0.00009 0.00361 -2.10773 D17 2.06713 0.00002 0.00337 0.00025 0.00361 2.07074 D18 0.00897 -0.00003 0.00332 -0.00006 0.00326 0.01223 D19 -3.13906 0.00000 0.00012 0.00001 0.00013 -3.13893 D20 0.00569 0.00000 0.00021 -0.00013 0.00008 0.00578 D21 -0.00334 0.00000 0.00012 -0.00013 -0.00001 -0.00335 D22 3.14141 0.00000 0.00021 -0.00027 -0.00006 3.14135 D23 3.13239 0.00002 0.00000 0.00016 0.00016 3.13255 D24 -0.00796 -0.00012 -0.00133 -0.00180 -0.00313 -0.01109 D25 0.00688 0.00003 0.00078 0.00002 0.00080 0.00768 D26 -3.13348 -0.00011 -0.00055 -0.00193 -0.00249 -3.13596 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.007608 0.001800 NO RMS Displacement 0.002514 0.001200 NO Predicted change in Energy=-9.123492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420804 -0.980460 -0.691903 2 6 0 0.997538 -0.958638 -0.059107 3 1 0 -0.350114 -0.696406 -1.735203 4 1 0 -0.801266 -1.997471 -0.647953 5 1 0 0.907580 -1.173734 1.002755 6 1 0 1.599999 -1.744124 -0.501704 7 6 0 -1.375231 -0.065323 0.035778 8 6 0 -1.964983 0.986188 -0.493070 9 1 0 -1.560763 -0.319137 1.066105 10 1 0 -2.634720 1.604743 0.073616 11 1 0 -1.803924 1.270061 -1.516762 12 6 0 1.676679 0.374387 -0.252615 13 6 0 2.821343 0.544525 -0.879936 14 1 0 1.154362 1.223506 0.149966 15 1 0 3.261590 1.516239 -0.999344 16 1 0 3.368329 -0.280153 -1.299366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553256 0.000000 3 H 1.083586 2.166618 0.000000 4 H 1.086735 2.159076 1.754542 0.000000 5 H 2.161903 1.087156 3.050582 2.514663 0.000000 6 H 2.168641 1.084361 2.534201 2.419017 1.751623 7 C 1.509280 2.537134 2.141379 2.128408 2.715667 8 C 2.508332 3.570323 2.642313 3.206314 3.892862 9 H 2.197145 2.867048 3.074952 2.516274 2.612865 10 H 3.488656 4.447678 3.713023 4.105869 4.596860 11 H 2.767356 3.865236 2.455254 3.526601 4.435352 12 C 2.535354 1.508520 2.729937 3.452855 2.136386 13 C 3.587821 2.501905 3.511344 4.431575 3.187386 14 H 2.836787 2.197740 3.082755 3.851733 2.556347 15 H 4.459602 3.483531 4.299034 5.382976 4.097037 16 H 3.900894 2.760297 3.766968 4.556209 3.486192 6 7 8 9 10 6 H 0.000000 7 C 3.458215 0.000000 8 C 4.490409 1.316496 0.000000 9 H 3.805131 1.077227 2.073233 0.000000 10 H 5.429433 2.092095 1.073448 2.416554 0.000000 11 H 4.658578 2.092225 1.074462 3.042348 1.825250 12 C 2.134482 3.096881 3.700516 3.563850 4.495371 13 C 2.621576 4.338397 4.822204 4.871945 5.639322 14 H 3.070846 2.841296 3.193764 3.254376 3.808978 15 H 3.693034 5.007287 5.277720 5.557856 5.993792 16 H 2.430323 4.932558 5.540573 5.467442 6.440071 11 12 13 14 15 11 H 0.000000 12 C 3.809842 0.000000 13 C 4.724939 1.316334 0.000000 14 H 3.395822 1.075123 2.073774 0.000000 15 H 5.097819 2.091261 1.073453 2.418059 0.000000 16 H 5.403946 2.094228 1.074807 3.043551 1.824398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659691 0.916411 0.482058 2 6 0 0.702853 0.958271 -0.262472 3 1 0 -0.515818 0.483026 1.464726 4 1 0 -1.010185 1.936419 0.615215 5 1 0 0.536143 1.326506 -1.271689 6 1 0 1.362846 1.659339 0.236279 7 6 0 -1.696976 0.135316 -0.287264 8 6 0 -2.275974 -0.969753 0.133147 9 1 0 -1.955203 0.539186 -1.251953 10 1 0 -3.007538 -1.486389 -0.458625 11 1 0 -2.043603 -1.401914 1.089029 12 6 0 1.352795 -0.401927 -0.317884 13 6 0 2.537492 -0.683718 0.181939 14 1 0 0.773810 -1.173326 -0.792869 15 1 0 2.954942 -1.671019 0.124723 16 1 0 3.141617 0.060574 0.668016 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0058829 1.9301670 1.6596414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6591277847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000433 -0.000137 -0.000024 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661111 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031256 -0.000012582 0.000059826 2 6 0.000043519 0.000043732 -0.000044169 3 1 0.000035695 -0.000008111 -0.000023248 4 1 -0.000001740 0.000015291 -0.000028207 5 1 0.000003368 -0.000011286 0.000003753 6 1 -0.000018045 -0.000018520 0.000005127 7 6 0.000025274 0.000017137 -0.000038569 8 6 0.000020169 -0.000024919 0.000030341 9 1 -0.000025086 0.000015744 0.000020180 10 1 -0.000002353 -0.000004461 0.000003488 11 1 -0.000005011 0.000001511 -0.000003243 12 6 -0.000039492 -0.000006893 0.000007986 13 6 -0.000021612 -0.000017784 0.000056992 14 1 0.000033175 -0.000011296 -0.000024601 15 1 -0.000012460 0.000026248 -0.000028789 16 1 -0.000004144 -0.000003811 0.000003131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059826 RMS 0.000024669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069750 RMS 0.000020458 Search for a local minimum. Step number 16 out of a maximum of 76 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 12 13 14 15 16 DE= -8.80D-07 DEPred=-9.12D-07 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.14D-02 DXMaxT set to 1.82D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00245 0.00322 0.00394 0.02260 0.02436 Eigenvalues --- 0.03203 0.03204 0.03617 0.04514 0.04632 Eigenvalues --- 0.05275 0.05718 0.06027 0.10085 0.11264 Eigenvalues --- 0.12886 0.13186 0.14418 0.15542 0.15957 Eigenvalues --- 0.16050 0.16081 0.17171 0.19517 0.21522 Eigenvalues --- 0.22249 0.23226 0.31047 0.31624 0.35033 Eigenvalues --- 0.35082 0.35296 0.35716 0.36579 0.36629 Eigenvalues --- 0.36822 0.36976 0.37871 0.39003 0.41468 Eigenvalues --- 0.65363 0.72740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.61930392D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12440 -0.10016 -0.04561 0.02164 -0.00028 Iteration 1 RMS(Cart)= 0.00114726 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93523 -0.00002 0.00000 0.00005 0.00004 2.93527 R2 2.04768 0.00002 0.00002 0.00004 0.00006 2.04774 R3 2.05363 -0.00001 -0.00001 -0.00004 -0.00005 2.05358 R4 2.85213 0.00000 0.00003 -0.00005 -0.00002 2.85211 R5 2.05443 0.00001 0.00000 0.00002 0.00002 2.05444 R6 2.04915 0.00000 0.00001 -0.00002 0.00000 2.04914 R7 2.85069 -0.00003 -0.00013 -0.00001 -0.00014 2.85055 R8 2.48782 -0.00004 -0.00003 -0.00001 -0.00003 2.48778 R9 2.03566 0.00002 0.00001 0.00003 0.00004 2.03571 R10 2.02852 0.00000 0.00000 0.00001 0.00001 2.02853 R11 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R12 2.48751 -0.00005 0.00002 -0.00006 -0.00004 2.48747 R13 2.03169 -0.00003 0.00003 -0.00012 -0.00009 2.03160 R14 2.02853 0.00002 0.00001 0.00004 0.00005 2.02858 R15 2.03109 0.00000 0.00002 -0.00002 0.00000 2.03109 A1 1.90604 -0.00003 -0.00008 -0.00023 -0.00031 1.90573 A2 1.89269 0.00003 0.00017 0.00013 0.00030 1.89299 A3 1.95250 -0.00002 -0.00005 0.00000 -0.00005 1.95245 A4 1.88294 -0.00001 -0.00003 -0.00010 -0.00013 1.88281 A5 1.92465 0.00003 -0.00004 0.00016 0.00012 1.92478 A6 1.90345 0.00000 0.00003 0.00003 0.00006 1.90351 A7 1.89608 0.00002 0.00003 0.00001 0.00005 1.89613 A8 1.90802 0.00000 0.00007 -0.00011 -0.00004 1.90798 A9 1.95116 -0.00007 -0.00020 -0.00010 -0.00030 1.95086 A10 1.87687 -0.00001 -0.00003 -0.00006 -0.00009 1.87678 A11 1.91493 0.00002 0.00000 0.00018 0.00017 1.91510 A12 1.91518 0.00004 0.00013 0.00008 0.00021 1.91540 A13 2.18206 0.00002 0.00000 0.00009 0.00010 2.18216 A14 2.01219 0.00002 0.00004 0.00004 0.00008 2.01227 A15 2.08893 -0.00004 -0.00004 -0.00014 -0.00018 2.08875 A16 2.12666 -0.00001 -0.00003 -0.00003 -0.00006 2.12659 A17 2.12539 0.00001 0.00004 0.00004 0.00007 2.12546 A18 2.03113 0.00000 0.00000 -0.00001 -0.00001 2.03112 A19 2.17346 0.00000 0.00002 0.00004 0.00005 2.17351 A20 2.09305 -0.00003 0.00002 -0.00020 -0.00018 2.09287 A21 2.12545 0.00000 -0.00002 0.00000 -0.00002 2.12543 A22 2.12863 0.00000 0.00002 -0.00001 0.00001 2.12864 A23 2.02911 0.00001 -0.00001 0.00002 0.00001 2.02912 A24 4.26650 -0.00002 0.00004 -0.00016 -0.00013 4.26638 A25 3.12487 -0.00002 -0.00014 -0.00062 -0.00076 3.12411 D1 3.07039 0.00000 0.00001 -0.00084 -0.00083 3.06956 D2 -1.16937 0.00000 0.00004 -0.00098 -0.00094 -1.17031 D3 0.95473 0.00001 0.00012 -0.00101 -0.00089 0.95384 D4 -1.16513 -0.00001 0.00004 -0.00102 -0.00098 -1.16611 D5 0.87830 -0.00001 0.00006 -0.00115 -0.00109 0.87721 D6 3.00239 0.00000 0.00014 -0.00119 -0.00104 3.00135 D7 0.93480 0.00000 0.00016 -0.00089 -0.00074 0.93406 D8 2.97822 0.00000 0.00018 -0.00102 -0.00084 2.97738 D9 -1.18087 0.00000 0.00026 -0.00106 -0.00080 -1.18167 D10 2.04601 -0.00002 0.00042 -0.00105 -0.00063 2.04538 D11 -1.08980 -0.00002 0.00040 -0.00108 -0.00068 -1.09048 D12 -0.07892 0.00001 0.00058 -0.00087 -0.00029 -0.07921 D13 3.06846 0.00001 0.00057 -0.00090 -0.00034 3.06812 D14 -2.14354 0.00000 0.00062 -0.00086 -0.00024 -2.14378 D15 1.00383 0.00000 0.00061 -0.00090 -0.00029 1.00354 D16 -2.10773 -0.00001 -0.00032 -0.00077 -0.00110 -2.10883 D17 2.07074 0.00000 -0.00024 -0.00084 -0.00108 2.06966 D18 0.01223 -0.00002 -0.00028 -0.00092 -0.00120 0.01103 D19 -3.13893 0.00000 -0.00006 -0.00002 -0.00008 -3.13900 D20 0.00578 0.00000 -0.00011 0.00024 0.00014 0.00591 D21 -0.00335 0.00000 -0.00004 0.00002 -0.00002 -0.00338 D22 3.14135 0.00000 -0.00009 0.00028 0.00019 3.14154 D23 3.13255 -0.00004 -0.00016 -0.00103 -0.00119 3.13136 D24 -0.01109 -0.00001 -0.00036 -0.00014 -0.00050 -0.01160 D25 0.00768 -0.00002 -0.00002 -0.00041 -0.00043 0.00725 D26 -3.13596 0.00001 -0.00022 0.00047 0.00026 -3.13570 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005210 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-1.132786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420768 -0.980421 -0.692020 2 6 0 0.997524 -0.958510 -0.059060 3 1 0 -0.349704 -0.695917 -1.735206 4 1 0 -0.801208 -1.997442 -0.648778 5 1 0 0.907471 -1.173183 1.002888 6 1 0 1.599882 -1.744312 -0.501231 7 6 0 -1.375379 -0.065662 0.035872 8 6 0 -1.964794 0.986313 -0.492384 9 1 0 -1.561500 -0.320136 1.065954 10 1 0 -2.634726 1.604429 0.074560 11 1 0 -1.803449 1.270949 -1.515820 12 6 0 1.676473 0.374427 -0.253287 13 6 0 2.821689 0.544273 -0.879632 14 1 0 1.153309 1.223952 0.147209 15 1 0 3.261217 1.516155 -1.000532 16 1 0 3.369577 -0.280712 -1.297277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553278 0.000000 3 H 1.083619 2.166436 0.000000 4 H 1.086708 2.159302 1.754465 0.000000 5 H 2.161965 1.087165 3.050481 2.515350 0.000000 6 H 2.168630 1.084360 2.534307 2.418900 1.751570 7 C 1.509269 2.537096 2.141483 2.128425 2.715351 8 C 2.508369 3.570075 2.642541 3.206429 3.892194 9 H 2.197207 2.867365 3.075087 2.516288 2.612946 10 H 3.488654 4.447443 3.713242 4.105908 4.596094 11 H 2.767512 3.864982 2.455620 3.526844 4.434723 12 C 2.535058 1.508448 2.728940 3.452691 2.136454 13 C 3.587955 2.501854 3.511099 4.431590 3.187126 14 H 2.835716 2.197715 3.080329 3.851118 2.557124 15 H 4.459270 3.483481 4.297879 5.382601 4.097115 16 H 3.901620 2.760294 3.767920 4.556660 3.485574 6 7 8 9 10 6 H 0.000000 7 C 3.458110 0.000000 8 C 4.490358 1.316479 0.000000 9 H 3.805087 1.077250 2.073131 0.000000 10 H 5.429319 2.092045 1.073452 2.416325 0.000000 11 H 4.658740 2.092252 1.074463 3.042309 1.825249 12 C 2.134572 3.096948 3.700054 3.564728 4.495200 13 C 2.621759 4.338842 4.822425 4.872870 5.639759 14 H 3.070911 2.840732 3.191883 3.255532 3.807788 15 H 3.693235 5.007424 5.277324 5.558861 5.993810 16 H 2.430562 4.933369 5.541545 5.468266 6.441067 11 12 13 14 15 11 H 0.000000 12 C 3.808884 0.000000 13 C 4.724902 1.316312 0.000000 14 H 3.392682 1.075076 2.073610 0.000000 15 H 5.096714 2.091252 1.073479 2.417844 0.000000 16 H 5.405147 2.094212 1.074806 3.043418 1.824427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659611 0.916335 0.482251 2 6 0 0.702771 0.958113 -0.262625 3 1 0 -0.515260 0.482550 1.464709 4 1 0 -1.010017 1.936252 0.616115 5 1 0 0.535815 1.325908 -1.271972 6 1 0 1.362698 1.659580 0.235650 7 6 0 -1.697177 0.135614 -0.287048 8 6 0 -2.275841 -0.969825 0.132798 9 1 0 -1.956078 0.540076 -1.251335 10 1 0 -3.007677 -1.486011 -0.459037 11 1 0 -2.043103 -1.402673 1.088280 12 6 0 1.352583 -0.402095 -0.317335 13 6 0 2.537828 -0.683441 0.181380 14 1 0 0.772850 -1.174200 -0.790148 15 1 0 2.954674 -1.671110 0.125654 16 1 0 3.142777 0.061417 0.665562 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076168 1.9301526 1.6595666 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6626425585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\optimised_gauche_lowestenergy_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000039 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661211 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009252 0.000013850 0.000012568 2 6 0.000005064 -0.000010474 0.000012734 3 1 0.000005314 -0.000002304 -0.000006274 4 1 0.000009060 -0.000001105 -0.000002318 5 1 -0.000001270 -0.000001968 0.000001788 6 1 0.000001019 -0.000000631 -0.000001243 7 6 0.000013488 0.000000408 -0.000013316 8 6 -0.000004899 -0.000008620 0.000008597 9 1 -0.000004286 0.000007357 0.000004757 10 1 0.000002581 0.000000048 0.000000768 11 1 0.000002265 0.000001541 -0.000001689 12 6 -0.000022726 0.000006634 -0.000040141 13 6 -0.000003716 -0.000004711 -0.000002562 14 1 0.000004388 -0.000001118 0.000012703 15 1 0.000003123 0.000003364 0.000010553 16 1 -0.000000154 -0.000002271 0.000003075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040141 RMS 0.000009235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022390 RMS 0.000005928 Search for a local minimum. Step number 17 out of a maximum of 76 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 12 13 14 15 16 17 DE= -9.99D-08 DEPred=-1.13D-07 R= 8.82D-01 Trust test= 8.82D-01 RLast= 3.95D-03 DXMaxT set to 1.82D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00262 0.00350 0.00382 0.02426 0.02713 Eigenvalues --- 0.03197 0.03231 0.03652 0.04396 0.04778 Eigenvalues --- 0.05422 0.05705 0.06047 0.10140 0.11214 Eigenvalues --- 0.12809 0.13187 0.14416 0.15538 0.15604 Eigenvalues --- 0.16035 0.16073 0.16620 0.19184 0.21529 Eigenvalues --- 0.21833 0.22351 0.30644 0.31600 0.35033 Eigenvalues --- 0.35077 0.35272 0.35679 0.36541 0.36607 Eigenvalues --- 0.36825 0.36975 0.37543 0.38983 0.41544 Eigenvalues --- 0.64773 0.72308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.78587 0.27682 -0.06005 -0.01380 0.01116 Iteration 1 RMS(Cart)= 0.00030667 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93527 -0.00001 -0.00002 -0.00004 -0.00006 2.93521 R2 2.04774 0.00001 0.00000 0.00002 0.00002 2.04777 R3 2.05358 0.00000 0.00000 -0.00001 -0.00001 2.05357 R4 2.85211 -0.00001 0.00001 -0.00001 0.00000 2.85211 R5 2.05444 0.00000 0.00000 0.00001 0.00001 2.05445 R6 2.04914 0.00000 0.00001 0.00000 0.00000 2.04915 R7 2.85055 0.00000 -0.00003 0.00001 -0.00002 2.85053 R8 2.48778 -0.00001 0.00000 -0.00002 -0.00002 2.48776 R9 2.03571 0.00000 0.00000 0.00002 0.00002 2.03572 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R12 2.48747 -0.00001 0.00001 -0.00002 -0.00001 2.48746 R13 2.03160 0.00000 0.00003 -0.00002 0.00001 2.03161 R14 2.02858 0.00000 -0.00001 0.00002 0.00001 2.02859 R15 2.03109 0.00000 0.00001 0.00000 0.00000 2.03109 A1 1.90573 0.00000 0.00004 -0.00008 -0.00005 1.90569 A2 1.89299 0.00000 0.00002 -0.00003 -0.00001 1.89298 A3 1.95245 -0.00001 -0.00001 -0.00001 -0.00002 1.95242 A4 1.88281 0.00000 0.00000 -0.00003 -0.00002 1.88279 A5 1.92478 0.00000 -0.00004 0.00006 0.00002 1.92479 A6 1.90351 0.00001 -0.00001 0.00010 0.00008 1.90359 A7 1.89613 0.00000 0.00001 0.00000 0.00001 1.89614 A8 1.90798 0.00001 0.00004 -0.00002 0.00002 1.90801 A9 1.95086 -0.00002 -0.00001 -0.00008 -0.00010 1.95076 A10 1.87678 0.00000 0.00000 0.00001 0.00000 1.87678 A11 1.91510 0.00001 -0.00005 0.00007 0.00002 1.91512 A12 1.91540 0.00001 0.00002 0.00003 0.00004 1.91544 A13 2.18216 0.00000 -0.00002 0.00005 0.00003 2.18219 A14 2.01227 0.00001 0.00000 0.00005 0.00004 2.01231 A15 2.08875 -0.00001 0.00002 -0.00010 -0.00007 2.08868 A16 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12658 A17 2.12546 0.00000 0.00000 0.00000 0.00001 2.12547 A18 2.03112 0.00000 0.00000 0.00000 0.00000 2.03113 A19 2.17351 0.00000 0.00000 0.00003 0.00003 2.17354 A20 2.09287 0.00000 0.00004 -0.00005 -0.00001 2.09286 A21 2.12543 0.00000 -0.00001 0.00000 -0.00001 2.12542 A22 2.12864 0.00000 0.00001 -0.00001 0.00000 2.12864 A23 2.02912 0.00000 0.00000 0.00001 0.00000 2.02912 A24 4.26638 0.00000 0.00004 -0.00002 0.00002 4.26640 A25 3.12411 0.00001 0.00020 0.00037 0.00057 3.12468 D1 3.06956 0.00000 0.00012 0.00019 0.00031 3.06987 D2 -1.17031 0.00000 0.00014 0.00019 0.00033 -1.16998 D3 0.95384 0.00000 0.00018 0.00016 0.00034 0.95417 D4 -1.16611 0.00000 0.00016 0.00009 0.00025 -1.16587 D5 0.87721 0.00000 0.00018 0.00009 0.00027 0.87748 D6 3.00135 0.00000 0.00022 0.00006 0.00028 3.00163 D7 0.93406 0.00000 0.00016 0.00018 0.00033 0.93439 D8 2.97738 0.00000 0.00018 0.00018 0.00035 2.97773 D9 -1.18167 0.00000 0.00022 0.00015 0.00037 -1.18130 D10 2.04538 0.00000 0.00045 -0.00025 0.00020 2.04558 D11 -1.09048 0.00000 0.00045 -0.00024 0.00021 -1.09027 D12 -0.07921 0.00000 0.00044 -0.00018 0.00027 -0.07894 D13 3.06812 0.00000 0.00044 -0.00016 0.00027 3.06839 D14 -2.14378 0.00000 0.00047 -0.00023 0.00024 -2.14355 D15 1.00354 0.00000 0.00046 -0.00022 0.00024 1.00378 D16 -2.10883 0.00000 -0.00029 -0.00004 -0.00033 -2.10916 D17 2.06966 0.00000 -0.00026 -0.00003 -0.00029 2.06937 D18 0.01103 0.00000 -0.00023 -0.00010 -0.00033 0.01070 D19 -3.13900 0.00000 -0.00002 0.00005 0.00003 -3.13897 D20 0.00591 0.00000 -0.00008 0.00004 -0.00004 0.00587 D21 -0.00338 0.00000 -0.00001 0.00003 0.00002 -0.00335 D22 3.14154 0.00000 -0.00008 0.00003 -0.00005 3.14149 D23 3.13136 0.00002 0.00028 0.00016 0.00044 3.13180 D24 -0.01160 0.00000 -0.00002 0.00028 0.00026 -0.01133 D25 0.00725 0.00000 0.00008 -0.00021 -0.00013 0.00712 D26 -3.13570 -0.00001 -0.00022 -0.00009 -0.00031 -3.13601 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-1.758708D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0773 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1905 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4603 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.867 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8773 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.2816 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.0631 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.6404 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3193 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.776 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.5316 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.7272 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7442 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.0283 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.2943 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6766 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8447 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7801 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3749 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.5329 -DE/DX = 0.0 ! ! A20 A(13,12,14) 119.9125 -DE/DX = 0.0 ! ! A21 A(12,13,15) 121.7782 -DE/DX = 0.0 ! ! A22 A(12,13,16) 121.9618 -DE/DX = 0.0 ! ! A23 A(15,13,16) 116.2599 -DE/DX = 0.0 ! ! A24 L(2,12,14,13,-1) 244.4455 -DE/DX = 0.0 ! ! A25 L(2,12,14,13,-2) 178.9981 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 175.8729 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -67.0535 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 54.6507 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -66.8134 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 50.2602 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 171.9644 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 53.5176 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 170.5912 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -67.7046 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 117.1917 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -62.4799 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -4.5381 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 175.7902 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -122.8297 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 57.4987 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -120.8269 -DE/DX = 0.0 ! ! D17 D(5,2,12,13) 118.5826 -DE/DX = 0.0 ! ! D18 D(6,2,12,13) 0.6322 -DE/DX = 0.0 ! ! D19 D(1,7,8,10) -179.8517 -DE/DX = 0.0 ! ! D20 D(1,7,8,11) 0.3387 -DE/DX = 0.0 ! ! D21 D(9,7,8,10) -0.1934 -DE/DX = 0.0 ! ! D22 D(9,7,8,11) 179.997 -DE/DX = 0.0 ! ! D23 D(2,12,13,15) 179.4134 -DE/DX = 0.0 ! ! D24 D(2,12,13,16) -0.6645 -DE/DX = 0.0 ! ! D25 D(14,12,13,15) 0.4153 -DE/DX = 0.0 ! ! D26 D(14,12,13,16) -179.6626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420768 -0.980421 -0.692020 2 6 0 0.997524 -0.958510 -0.059060 3 1 0 -0.349704 -0.695917 -1.735206 4 1 0 -0.801208 -1.997442 -0.648778 5 1 0 0.907471 -1.173183 1.002888 6 1 0 1.599882 -1.744312 -0.501231 7 6 0 -1.375379 -0.065662 0.035872 8 6 0 -1.964794 0.986313 -0.492384 9 1 0 -1.561500 -0.320136 1.065954 10 1 0 -2.634726 1.604429 0.074560 11 1 0 -1.803449 1.270949 -1.515820 12 6 0 1.676473 0.374427 -0.253287 13 6 0 2.821689 0.544273 -0.879632 14 1 0 1.153309 1.223952 0.147209 15 1 0 3.261217 1.516155 -1.000532 16 1 0 3.369577 -0.280712 -1.297277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553278 0.000000 3 H 1.083619 2.166436 0.000000 4 H 1.086708 2.159302 1.754465 0.000000 5 H 2.161965 1.087165 3.050481 2.515350 0.000000 6 H 2.168630 1.084360 2.534307 2.418900 1.751570 7 C 1.509269 2.537096 2.141483 2.128425 2.715351 8 C 2.508369 3.570075 2.642541 3.206429 3.892194 9 H 2.197207 2.867365 3.075087 2.516288 2.612946 10 H 3.488654 4.447443 3.713242 4.105908 4.596094 11 H 2.767512 3.864982 2.455620 3.526844 4.434723 12 C 2.535058 1.508448 2.728940 3.452691 2.136454 13 C 3.587955 2.501854 3.511099 4.431590 3.187126 14 H 2.835716 2.197715 3.080329 3.851118 2.557124 15 H 4.459270 3.483481 4.297879 5.382601 4.097115 16 H 3.901620 2.760294 3.767920 4.556660 3.485574 6 7 8 9 10 6 H 0.000000 7 C 3.458110 0.000000 8 C 4.490358 1.316479 0.000000 9 H 3.805087 1.077250 2.073131 0.000000 10 H 5.429319 2.092045 1.073452 2.416325 0.000000 11 H 4.658740 2.092252 1.074463 3.042309 1.825249 12 C 2.134572 3.096948 3.700054 3.564728 4.495200 13 C 2.621759 4.338842 4.822425 4.872870 5.639759 14 H 3.070911 2.840732 3.191883 3.255532 3.807788 15 H 3.693235 5.007424 5.277324 5.558861 5.993810 16 H 2.430562 4.933369 5.541545 5.468266 6.441067 11 12 13 14 15 11 H 0.000000 12 C 3.808884 0.000000 13 C 4.724902 1.316312 0.000000 14 H 3.392682 1.075076 2.073610 0.000000 15 H 5.096714 2.091252 1.073479 2.417844 0.000000 16 H 5.405147 2.094212 1.074806 3.043418 1.824427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659611 0.916335 0.482251 2 6 0 0.702771 0.958113 -0.262625 3 1 0 -0.515260 0.482550 1.464709 4 1 0 -1.010017 1.936252 0.616115 5 1 0 0.535815 1.325908 -1.271972 6 1 0 1.362698 1.659580 0.235650 7 6 0 -1.697177 0.135614 -0.287048 8 6 0 -2.275841 -0.969825 0.132798 9 1 0 -1.956078 0.540076 -1.251335 10 1 0 -3.007677 -1.486011 -0.459037 11 1 0 -2.043103 -1.402673 1.088280 12 6 0 1.352583 -0.402095 -0.317335 13 6 0 2.537828 -0.683441 0.181380 14 1 0 0.772850 -1.174200 -0.790148 15 1 0 2.954674 -1.671110 0.125654 16 1 0 3.142777 0.061417 0.665562 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076168 1.9301526 1.6595666 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43551 0.50525 0.52539 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87429 0.94275 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11572 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40319 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53742 1.59660 1.63875 1.66026 Alpha virt. eigenvalues -- 1.73920 1.77061 2.01318 2.08154 2.33007 Alpha virt. eigenvalues -- 2.48419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455932 0.248868 0.388728 0.386850 -0.048715 -0.037508 2 C 0.248868 5.462589 -0.041340 -0.044830 0.383739 0.393961 3 H 0.388728 -0.041340 0.489412 -0.021919 0.003157 -0.000743 4 H 0.386850 -0.044830 -0.021919 0.503826 -0.000456 -0.002193 5 H -0.048715 0.383739 0.003157 -0.000456 0.514265 -0.023287 6 H -0.037508 0.393961 -0.000743 -0.002193 -0.023287 0.491679 7 C 0.270166 -0.091473 -0.048854 -0.048697 -0.001455 0.003525 8 C -0.078905 0.000615 0.001849 0.001061 0.000181 -0.000048 9 H -0.040633 0.000039 0.002209 -0.000656 0.001978 -0.000037 10 H 0.002579 -0.000071 0.000054 -0.000063 0.000000 0.000001 11 H -0.001787 0.000001 0.002247 0.000055 0.000006 0.000000 12 C -0.090449 0.265667 -0.000314 0.004084 -0.048369 -0.050610 13 C 0.000538 -0.080365 0.000864 -0.000026 0.000667 0.001973 14 H -0.001726 -0.039530 0.000339 0.000020 -0.000048 0.002173 15 H -0.000070 0.002671 -0.000011 0.000001 -0.000066 0.000058 16 H 0.000013 -0.001840 0.000046 -0.000001 0.000083 0.002396 7 8 9 10 11 12 1 C 0.270166 -0.078905 -0.040633 0.002579 -0.001787 -0.090449 2 C -0.091473 0.000615 0.000039 -0.000071 0.000001 0.265667 3 H -0.048854 0.001849 0.002209 0.000054 0.002247 -0.000314 4 H -0.048697 0.001061 -0.000656 -0.000063 0.000055 0.004084 5 H -0.001455 0.000181 0.001978 0.000000 0.000006 -0.048369 6 H 0.003525 -0.000048 -0.000037 0.000001 0.000000 -0.050610 7 C 5.288883 0.541976 0.397755 -0.051575 -0.054379 -0.000163 8 C 0.541976 5.195654 -0.041050 0.395991 0.399409 0.000110 9 H 0.397755 -0.041050 0.460398 -0.002096 0.002298 0.000154 10 H -0.051575 0.395991 -0.002096 0.466343 -0.021370 0.000002 11 H -0.054379 0.399409 0.002298 -0.021370 0.464952 0.000066 12 C -0.000163 0.000110 0.000154 0.000002 0.000066 5.290692 13 C 0.000198 0.000054 0.000000 0.000000 0.000004 0.544566 14 H 0.004259 0.001675 0.000078 0.000035 0.000050 0.394985 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051770 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054818 13 14 15 16 1 C 0.000538 -0.001726 -0.000070 0.000013 2 C -0.080365 -0.039530 0.002671 -0.001840 3 H 0.000864 0.000339 -0.000011 0.000046 4 H -0.000026 0.000020 0.000001 -0.000001 5 H 0.000667 -0.000048 -0.000066 0.000083 6 H 0.001973 0.002173 0.000058 0.002396 7 C 0.000198 0.004259 0.000001 -0.000001 8 C 0.000054 0.001675 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000004 0.000050 0.000000 0.000000 12 C 0.544566 0.394985 -0.051770 -0.054818 13 C 5.195736 -0.038970 0.396776 0.399795 14 H -0.038970 0.441879 -0.001941 0.002189 15 H 0.396776 -0.001941 0.467843 -0.021974 16 H 0.399795 0.002189 -0.021974 0.472548 Mulliken charges: 1 1 C -0.453879 2 C -0.458699 3 H 0.224276 4 H 0.222943 5 H 0.218321 6 H 0.218662 7 C -0.210166 8 C -0.418572 9 H 0.219563 10 H 0.210168 11 H 0.208447 12 C -0.203834 13 C -0.421809 14 H 0.234534 15 H 0.208482 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006660 2 C -0.021717 7 C 0.009397 8 C 0.000043 12 C 0.030700 13 C -0.011763 Electronic spatial extent (au): = 772.0429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1590 Y= 0.2968 Z= -0.0512 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0493 YY= -37.4368 ZZ= -39.2201 XY= 0.8891 XZ= 2.1026 YZ= -0.1644 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1472 YY= 1.4652 ZZ= -0.3180 XY= 0.8891 XZ= 2.1026 YZ= -0.1644 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7446 YYY= -0.4748 ZZZ= -0.0841 XYY= 0.1297 XXY= -4.9234 XXZ= 1.0523 XZZ= -4.0044 YZZ= 0.8156 YYZ= 0.1344 XYZ= 1.8089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8440 YYYY= -212.8917 ZZZZ= -90.0116 XXXY= 11.2171 XXXZ= 30.3071 YYYX= -2.8070 YYYZ= 1.4191 ZZZX= 2.5818 ZZZY= -2.9717 XXYY= -148.5293 XXZZ= -145.8797 YYZZ= -50.9592 XXYZ= 1.2949 YYXZ= -0.0191 ZZXY= 3.3501 N-N= 2.176626425585D+02 E-N=-9.735419518367D+02 KE= 2.312809393510D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP70|FOpt|RHF|3-21G|C6H10|BL2011|13-Mar-20 14|0||# opt hf/3-21g geom=connectivity||optimised_gauche_lowestenergy_ bchl||0,1|C,-0.4207679169,-0.9804214242,-0.6920197885|C,0.9975242675,- 0.958509516,-0.059059854|H,-0.349704044,-0.6959172712,-1.7352060379|H, -0.8012075105,-1.9974419402,-0.6487778642|H,0.907471499,-1.1731833382, 1.002888399|H,1.5998822224,-1.7443119805,-0.5012312709|C,-1.3753785959 ,-0.0656617677,0.0358718887|C,-1.9647944826,0.9863130061,-0.492383584| H,-1.5615002004,-0.3201360214,1.0659540176|H,-2.6347256523,1.604428814 7,0.0745597532|H,-1.8034491868,1.2709493634,-1.5158195678|C,1.67647279 94,0.3744273002,-0.2532865076|C,2.8216892798,0.5442731359,-0.879632173 6|H,1.1533088126,1.2239517845,0.1472086085|H,3.2612169709,1.5161553617 ,-1.0005320327|H,3.3695765179,-0.2807120671,-1.2972774358||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=5.778e-009|RMSF=9.235e-00 6|Dipole=-0.0629816,-0.1106764,0.0417174|Quadrupole=-1.1324355,1.08130 07,0.0511348,-0.8341106,-1.3858477,-0.1930778|PG=C01 [X(C6H10)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:47:10 2014.