Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5824. 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\opt_anti_reorganiseH_bchl.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; ------------------------- opt_anti_reorganiseH_bchl ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6202 0.43489 0.00022 C 0.6202 -0.43489 -0.00022 H -0.60785 1.10207 -0.90196 H -0.59999 1.08313 0.91596 H 0.60785 -1.10207 0.90196 H 0.59999 -1.08313 -0.91596 C -1.90628 -0.41223 0.00001 C -3.11839 0.1252 -0.00095 H -1.73815 -1.49755 0.00074 H -4.03557 -0.47893 -0.00108 H -3.28653 1.21052 -0.00169 C 1.90628 0.41223 -0.00001 C 3.11839 -0.1252 0.00095 H 1.73815 1.49755 -0.00074 H 4.03557 0.47893 0.00108 H 3.28653 -1.21052 0.00169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.515 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3969 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.49 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.5896 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3969 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.49 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.5896 estimate D2E/DX2 ! ! A10 A(5,2,6) 108.2056 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6417 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4465 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -62.1603 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.4944 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.1603 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -59.3453 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.4944 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 59.3453 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -179.9351 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 0.0662 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -58.5714 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 121.4298 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 59.9711 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -120.0276 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 179.9351 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -0.0662 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 58.5714 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -121.4298 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -59.9711 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 120.0276 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620204 0.434887 0.000215 2 6 0 0.620204 -0.434887 -0.000215 3 1 0 -0.607853 1.102071 -0.901961 4 1 0 -0.599985 1.083132 0.915959 5 1 0 0.607853 -1.102071 0.901961 6 1 0 0.599985 -1.083132 -0.915959 7 6 0 -1.906280 -0.412230 0.000006 8 6 0 -3.118393 0.125204 -0.000954 9 1 0 -1.738145 -1.497546 0.000739 10 1 0 -4.035572 -0.478926 -0.001084 11 1 0 -3.286528 1.210520 -0.001691 12 6 0 1.906280 0.412230 -0.000006 13 6 0 3.118393 -0.125204 0.000954 14 1 0 1.738145 1.497546 -0.000739 15 1 0 4.035572 0.478926 0.001084 16 1 0 3.286528 -1.210520 0.001691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514965 0.000000 3 H 1.122144 2.164142 0.000000 4 H 1.122149 2.152352 1.818036 0.000000 5 H 2.164142 1.122144 3.096824 2.496835 0.000000 6 H 2.152352 1.122149 2.496835 3.080350 1.818036 7 C 1.540000 2.526586 2.189193 2.186661 2.758672 8 C 2.517311 3.780319 2.840580 2.846179 4.025714 9 H 2.232508 2.586708 2.974969 2.965289 2.544073 10 H 3.535505 4.655984 3.880771 3.883844 4.771288 11 H 2.776850 4.239095 2.827994 2.841799 4.618536 12 C 2.526586 1.540000 2.758672 2.751449 2.189193 13 C 3.780319 2.517311 4.025714 4.015427 2.840580 14 H 2.586708 2.232508 2.544073 2.545374 2.974969 15 H 4.655984 3.535505 4.771288 4.763449 3.880771 16 H 4.239095 2.776850 4.618536 4.604532 2.827994 6 7 8 9 10 6 H 0.000000 7 C 2.751449 0.000000 8 C 4.015427 1.325916 0.000000 9 H 2.545374 1.098263 2.130353 0.000000 10 H 4.763449 2.130336 1.098267 2.513117 0.000000 11 H 4.604532 2.130353 1.098263 3.119474 1.848052 12 C 2.186661 3.900686 5.032865 4.114497 6.008308 13 C 2.846179 5.032865 6.241812 5.046711 7.162704 14 H 2.965289 4.114497 5.046711 4.588592 6.102643 15 H 3.883844 6.008308 7.162704 6.102643 8.127782 16 H 2.841799 5.253811 6.542720 5.032865 7.358558 11 12 13 14 15 11 H 0.000000 12 C 5.253811 0.000000 13 C 6.542720 1.325916 0.000000 14 H 5.032865 1.098263 2.130353 0.000000 15 H 7.358558 2.130336 1.098267 2.513117 0.000000 16 H 7.004750 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620204 0.434887 0.000215 2 6 0 0.620204 -0.434887 -0.000215 3 1 0 -0.607853 1.102071 -0.901961 4 1 0 -0.599985 1.083132 0.915959 5 1 0 0.607853 -1.102071 0.901961 6 1 0 0.599985 -1.083132 -0.915959 7 6 0 -1.906280 -0.412230 0.000006 8 6 0 -3.118393 0.125204 -0.000954 9 1 0 -1.738145 -1.497546 0.000739 10 1 0 -4.035572 -0.478926 -0.001084 11 1 0 -3.286528 1.210520 -0.001691 12 6 0 1.906280 0.412230 -0.000006 13 6 0 3.118393 -0.125204 0.000954 14 1 0 1.738145 1.497546 -0.000739 15 1 0 4.035572 0.478926 0.001084 16 1 0 3.286528 -1.210520 0.001691 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1604204 1.2783877 1.2215148 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.7550543551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.677600436 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.18045 -11.18042 -11.17681 -11.17652 -11.16528 Alpha occ. eigenvalues -- -11.16526 -1.09402 -1.04564 -0.97634 -0.84535 Alpha occ. eigenvalues -- -0.76456 -0.74317 -0.63762 -0.62186 -0.60850 Alpha occ. eigenvalues -- -0.60062 -0.55651 -0.50393 -0.48951 -0.48452 Alpha occ. eigenvalues -- -0.45563 -0.36004 -0.35929 Alpha virt. eigenvalues -- 0.16581 0.19377 0.27457 0.28736 0.29912 Alpha virt. eigenvalues -- 0.30938 0.31273 0.32407 0.35127 0.35274 Alpha virt. eigenvalues -- 0.39447 0.41353 0.46300 0.47700 0.51057 Alpha virt. eigenvalues -- 0.58955 0.59155 0.88416 0.88645 0.95127 Alpha virt. eigenvalues -- 0.95725 0.99195 1.01778 1.03766 1.06500 Alpha virt. eigenvalues -- 1.06520 1.09174 1.11332 1.11674 1.15932 Alpha virt. eigenvalues -- 1.17092 1.22105 1.27145 1.30519 1.31754 Alpha virt. eigenvalues -- 1.33241 1.37463 1.37820 1.40329 1.40991 Alpha virt. eigenvalues -- 1.41731 1.47333 1.58389 1.63018 1.63340 Alpha virt. eigenvalues -- 1.70538 1.73434 2.01407 2.05684 2.15447 Alpha virt. eigenvalues -- 2.63389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460180 0.223670 0.385516 0.384654 -0.046717 -0.048898 2 C 0.223670 5.460180 -0.046717 -0.048898 0.385516 0.384654 3 H 0.385516 -0.046717 0.506308 -0.022211 0.003091 -0.002219 4 H 0.384654 -0.048898 -0.022211 0.509839 -0.002219 0.003322 5 H -0.046717 0.385516 0.003091 -0.002219 0.506308 -0.022211 6 H -0.048898 0.384654 -0.002219 0.003322 -0.022211 0.509839 7 C 0.271557 -0.072197 -0.043340 -0.043811 -0.000644 -0.000705 8 C -0.084016 0.002982 -0.001554 -0.001684 0.000075 0.000077 9 H -0.040940 -0.002568 0.001765 0.001804 0.001361 0.001380 10 H 0.002407 -0.000062 -0.000020 -0.000020 -0.000001 0.000000 11 H -0.001619 0.000025 0.000767 0.000741 0.000002 0.000002 12 C -0.072197 0.271557 -0.000644 -0.000705 -0.043340 -0.043811 13 C 0.002982 -0.084016 0.000075 0.000077 -0.001554 -0.001684 14 H -0.002568 -0.040940 0.001361 0.001380 0.001765 0.001804 15 H -0.000062 0.002407 -0.000001 0.000000 -0.000020 -0.000020 16 H 0.000025 -0.001619 0.000002 0.000002 0.000767 0.000741 7 8 9 10 11 12 1 C 0.271557 -0.084016 -0.040940 0.002407 -0.001619 -0.072197 2 C -0.072197 0.002982 -0.002568 -0.000062 0.000025 0.271557 3 H -0.043340 -0.001554 0.001765 -0.000020 0.000767 -0.000644 4 H -0.043811 -0.001684 0.001804 -0.000020 0.000741 -0.000705 5 H -0.000644 0.000075 0.001361 -0.000001 0.000002 -0.043340 6 H -0.000705 0.000077 0.001380 0.000000 0.000002 -0.043811 7 C 5.256612 0.549191 0.396481 -0.046739 -0.052841 0.004131 8 C 0.549191 5.196303 -0.034812 0.391055 0.398232 -0.000061 9 H 0.396481 -0.034812 0.453072 -0.001895 0.001870 0.000057 10 H -0.046739 0.391055 -0.001895 0.472321 -0.023136 0.000000 11 H -0.052841 0.398232 0.001870 -0.023136 0.472563 0.000001 12 C 0.004131 -0.000061 0.000057 0.000000 0.000001 5.256612 13 C -0.000061 0.000000 -0.000001 0.000000 0.000000 0.549191 14 H 0.000057 -0.000001 0.000003 0.000000 0.000000 0.396481 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.046739 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.052841 13 14 15 16 1 C 0.002982 -0.002568 -0.000062 0.000025 2 C -0.084016 -0.040940 0.002407 -0.001619 3 H 0.000075 0.001361 -0.000001 0.000002 4 H 0.000077 0.001380 0.000000 0.000002 5 H -0.001554 0.001765 -0.000020 0.000767 6 H -0.001684 0.001804 -0.000020 0.000741 7 C -0.000061 0.000057 0.000000 0.000001 8 C 0.000000 -0.000001 0.000000 0.000000 9 H -0.000001 0.000003 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.549191 0.396481 -0.046739 -0.052841 13 C 5.196303 -0.034812 0.391055 0.398232 14 H -0.034812 0.453072 -0.001895 0.001870 15 H 0.391055 -0.001895 0.472321 -0.023136 16 H 0.398232 0.001870 -0.023136 0.472563 Mulliken charges: 1 1 C -0.433973 2 C -0.433973 3 H 0.217820 4 H 0.217731 5 H 0.217820 6 H 0.217731 7 C -0.217693 8 C -0.415787 9 H 0.222420 10 H 0.206089 11 H 0.203394 12 C -0.217693 13 C -0.415787 14 H 0.222420 15 H 0.206089 16 H 0.203394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001577 2 C 0.001577 7 C 0.004728 8 C -0.006304 12 C 0.004728 13 C -0.006304 Electronic spatial extent (au): = 969.7963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5937 YY= -36.5798 ZZ= -42.6388 XY= -0.3920 XZ= 0.0194 YZ= -0.0335 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6771 YY= 2.6910 ZZ= -3.3680 XY= -0.3920 XZ= 0.0194 YZ= -0.0335 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1094.5928 YYYY= -110.2259 ZZZZ= -58.2943 XXXY= 1.3853 XXXZ= -0.0216 YYYX= -1.4397 YYYZ= -0.1338 ZZZX= -0.1372 ZZZY= 0.0150 XXYY= -200.8560 XXZZ= -238.4173 YYZZ= -28.4078 XXYZ= -0.0534 YYXZ= 0.0295 ZZXY= -2.1995 N-N= 2.097550543551D+02 E-N=-9.572667068691D+02 KE= 2.307851037760D+02 Symmetry AG KE= 1.169842646031D+02 Symmetry AU KE= 1.138008391728D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015627722 0.021442268 0.002943470 2 6 0.015627722 -0.021442268 -0.002943470 3 1 -0.001072958 -0.012678772 0.019762998 4 1 -0.002454210 -0.011127016 -0.020155178 5 1 0.001072958 0.012678772 -0.019762998 6 1 0.002454210 0.011127016 0.020155178 7 6 0.000013438 0.006011001 -0.000232493 8 6 -0.008761844 -0.004649830 -0.000034279 9 1 -0.008080088 0.015316415 0.000007500 10 1 0.015686504 0.007377770 0.000032244 11 1 0.005664549 -0.015814606 -0.000009450 12 6 -0.000013438 -0.006011001 0.000232493 13 6 0.008761844 0.004649830 0.000034279 14 1 0.008080088 -0.015316415 -0.000007500 15 1 -0.015686504 -0.007377770 -0.000032244 16 1 -0.005664549 0.015814606 0.000009450 ------------------------------------------------------------------- Cartesian Forces: Max 0.021442268 RMS 0.010836571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023439072 RMS 0.008715752 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00568 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04240 Eigenvalues --- 0.04240 0.05524 0.05524 0.09044 0.09044 Eigenvalues --- 0.12664 0.12664 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21982 0.21982 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30857 Eigenvalues --- 0.31347 0.31347 0.31347 0.31347 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.56580890D-02 EMin= 2.36824125D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03492899 RMS(Int)= 0.00042685 Iteration 2 RMS(Cart)= 0.00052770 RMS(Int)= 0.00011241 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00011241 ClnCor: largest displacement from symmetrization is 5.36D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86287 0.01536 0.00000 0.04736 0.04736 2.91023 R2 2.12055 -0.02344 0.00000 -0.07121 -0.07121 2.04933 R3 2.12055 -0.02292 0.00000 -0.06964 -0.06964 2.05092 R4 2.91018 -0.00831 0.00000 -0.02762 -0.02762 2.88256 R5 2.12055 -0.02344 0.00000 -0.07121 -0.07121 2.04933 R6 2.12055 -0.02292 0.00000 -0.06964 -0.06964 2.05092 R7 2.91018 -0.00831 0.00000 -0.02762 -0.02762 2.88256 R8 2.50562 -0.01681 0.00000 -0.02710 -0.02710 2.47852 R9 2.07542 -0.01637 0.00000 -0.04620 -0.04620 2.02922 R10 2.07542 -0.01716 0.00000 -0.04841 -0.04841 2.02701 R11 2.07542 -0.01650 0.00000 -0.04654 -0.04654 2.02887 R12 2.50562 -0.01681 0.00000 -0.02710 -0.02710 2.47852 R13 2.07542 -0.01637 0.00000 -0.04620 -0.04620 2.02922 R14 2.07542 -0.01716 0.00000 -0.04841 -0.04841 2.02701 R15 2.07542 -0.01650 0.00000 -0.04654 -0.04654 2.02887 A1 1.90934 -0.00081 0.00000 -0.00082 -0.00070 1.90863 A2 1.89351 0.00111 0.00000 0.01771 0.01767 1.91118 A3 1.94761 0.00454 0.00000 0.02402 0.02390 1.97150 A4 1.88854 -0.00085 0.00000 -0.01994 -0.02007 1.86848 A5 1.91361 -0.00176 0.00000 -0.01165 -0.01176 1.90185 A6 1.91020 -0.00236 0.00000 -0.01040 -0.01084 1.89936 A7 1.90934 -0.00081 0.00000 -0.00082 -0.00070 1.90863 A8 1.89351 0.00111 0.00000 0.01771 0.01767 1.91118 A9 1.94761 0.00454 0.00000 0.02402 0.02390 1.97150 A10 1.88854 -0.00085 0.00000 -0.01994 -0.02007 1.86848 A11 1.91361 -0.00176 0.00000 -0.01165 -0.01176 1.90185 A12 1.91020 -0.00236 0.00000 -0.01040 -0.01084 1.89936 A13 2.14180 0.00658 0.00000 0.02791 0.02791 2.16971 A14 1.99956 0.00256 0.00000 0.01936 0.01936 2.01892 A15 2.14183 -0.00914 0.00000 -0.04727 -0.04727 2.09456 A16 2.14180 -0.00122 0.00000 -0.00693 -0.00693 2.13487 A17 2.14183 -0.00269 0.00000 -0.01530 -0.01530 2.12653 A18 1.99956 0.00390 0.00000 0.02223 0.02223 2.02178 A19 2.14180 0.00658 0.00000 0.02791 0.02791 2.16971 A20 1.99956 0.00256 0.00000 0.01936 0.01936 2.01892 A21 2.14183 -0.00914 0.00000 -0.04727 -0.04727 2.09456 A22 2.14180 -0.00122 0.00000 -0.00693 -0.00693 2.13487 A23 2.14183 -0.00269 0.00000 -0.01530 -0.01530 2.12653 A24 1.99956 0.00390 0.00000 0.02223 0.02223 2.02178 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08490 -0.00084 0.00000 -0.01422 -0.01440 -1.09930 D3 1.02092 -0.00021 0.00000 -0.00051 -0.00046 1.02046 D4 1.08490 0.00084 0.00000 0.01422 0.01440 1.09930 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.03577 0.00063 0.00000 0.01371 0.01394 -1.02183 D7 -1.02092 0.00021 0.00000 0.00051 0.00046 -1.02046 D8 1.03577 -0.00063 0.00000 -0.01371 -0.01394 1.02183 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.14046 0.00067 0.00000 0.00903 0.00901 -3.13145 D11 0.00115 0.00067 0.00000 0.00927 0.00925 0.01040 D12 -1.02226 0.00144 0.00000 0.01590 0.01577 -1.00649 D13 2.11935 0.00145 0.00000 0.01614 0.01601 2.13536 D14 1.04669 -0.00205 0.00000 -0.02154 -0.02139 1.02531 D15 -2.09488 -0.00204 0.00000 -0.02130 -0.02115 -2.11602 D16 3.14046 -0.00067 0.00000 -0.00903 -0.00901 3.13145 D17 -0.00115 -0.00067 0.00000 -0.00927 -0.00925 -0.01040 D18 1.02226 -0.00144 0.00000 -0.01590 -0.01577 1.00649 D19 -2.11935 -0.00145 0.00000 -0.01614 -0.01601 -2.13536 D20 -1.04669 0.00205 0.00000 0.02154 0.02139 -1.02531 D21 2.09488 0.00204 0.00000 0.02130 0.02115 2.11602 D22 -3.14157 0.00003 0.00000 0.00066 0.00066 -3.14092 D23 0.00003 0.00002 0.00000 0.00054 0.00054 0.00057 D24 0.00000 0.00002 0.00000 0.00041 0.00041 0.00040 D25 -3.14159 0.00002 0.00000 0.00029 0.00029 -3.14130 D26 3.14157 -0.00003 0.00000 -0.00066 -0.00066 3.14092 D27 -0.00003 -0.00002 0.00000 -0.00054 -0.00054 -0.00057 D28 0.00000 -0.00002 0.00000 -0.00041 -0.00041 -0.00040 D29 3.14159 -0.00002 0.00000 -0.00029 -0.00029 3.14130 Item Value Threshold Converged? Maximum Force 0.023439 0.000450 NO RMS Force 0.008716 0.000300 NO Maximum Displacement 0.096810 0.001800 NO RMS Displacement 0.034831 0.001200 NO Predicted change in Energy=-8.248596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635410 0.434911 0.005230 2 6 0 0.635410 -0.434911 -0.005230 3 1 0 -0.632215 1.086394 -0.861725 4 1 0 -0.630430 1.073127 0.883026 5 1 0 0.632215 -1.086394 0.861725 6 1 0 0.630430 -1.073127 -0.883026 7 6 0 -1.919756 -0.388034 0.002282 8 6 0 -3.126748 0.125182 -0.001256 9 1 0 -1.789375 -1.453905 0.003522 10 1 0 -4.009197 -0.484615 -0.002640 11 1 0 -3.291104 1.186160 -0.002845 12 6 0 1.919756 0.388034 -0.002282 13 6 0 3.126748 -0.125182 0.001256 14 1 0 1.789375 1.453905 -0.003522 15 1 0 4.009197 0.484615 0.002640 16 1 0 3.291104 -1.186160 0.002845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540027 0.000000 3 H 1.084459 2.157505 0.000000 4 H 1.085297 2.159984 1.744803 0.000000 5 H 2.157505 1.084459 3.047962 2.501651 0.000000 6 H 2.159984 1.085297 2.501651 3.052068 1.744803 7 C 1.525383 2.555607 2.139676 2.138473 2.781889 8 C 2.510526 3.803624 2.808386 2.812856 4.042581 9 H 2.213429 2.630210 2.922464 2.915918 2.595318 10 H 3.496860 4.644874 3.822317 3.824531 4.759409 11 H 2.759918 4.247986 2.795946 2.806551 4.615671 12 C 2.555607 1.525383 2.781889 2.785062 2.139676 13 C 3.803624 2.510526 4.042581 4.041021 2.808386 14 H 2.630210 2.213429 2.595318 2.605075 2.922464 15 H 4.644874 3.496860 4.759409 4.758946 3.822317 16 H 4.247986 2.759918 4.615671 4.610588 2.795946 6 7 8 9 10 6 H 0.000000 7 C 2.785062 0.000000 8 C 4.041021 1.311577 0.000000 9 H 2.605075 1.073816 2.069325 0.000000 10 H 4.758946 2.091678 1.072647 2.422225 0.000000 11 H 4.610588 2.087752 1.073633 3.037297 1.818556 12 C 2.138473 3.917162 5.053345 4.141308 5.992830 13 C 2.812856 5.053345 6.258506 5.092521 7.144993 14 H 2.915918 4.141308 5.092521 4.611167 6.114025 15 H 3.824531 5.992830 7.144993 6.114025 8.076762 16 H 2.806551 5.271628 6.550455 5.087529 7.333934 11 12 13 14 15 11 H 0.000000 12 C 5.271628 0.000000 13 C 6.550455 1.311577 0.000000 14 H 5.087529 1.073816 2.069325 0.000000 15 H 7.333934 2.091678 1.072647 2.422225 0.000000 16 H 6.996670 2.087752 1.073633 3.037297 1.818556 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635410 0.434911 0.005230 2 6 0 0.635410 -0.434911 -0.005230 3 1 0 -0.632215 1.086394 -0.861725 4 1 0 -0.630430 1.073127 0.883026 5 1 0 0.632215 -1.086394 0.861725 6 1 0 0.630430 -1.073127 -0.883026 7 6 0 -1.919756 -0.388034 0.002282 8 6 0 -3.126748 0.125182 -0.001256 9 1 0 -1.789375 -1.453905 0.003522 10 1 0 -4.009197 -0.484615 -0.002640 11 1 0 -3.291104 1.186160 -0.002845 12 6 0 1.919756 0.388034 -0.002282 13 6 0 3.126748 -0.125182 0.001256 14 1 0 1.789375 1.453905 -0.003522 15 1 0 4.009197 0.484615 0.002640 16 1 0 3.291104 -1.186160 0.002845 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1734444 1.2693510 1.2152338 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0337754394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.98D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000300 -0.000141 0.000900 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685177590 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003782179 0.000704740 0.000190462 2 6 0.003782179 -0.000704740 -0.000190462 3 1 0.000990529 0.000407715 -0.001052177 4 1 0.001472241 -0.000025534 0.000652567 5 1 -0.000990529 -0.000407715 0.001052177 6 1 -0.001472241 0.000025534 -0.000652567 7 6 0.008566231 -0.000574931 -0.000154336 8 6 -0.005087937 0.001887036 -0.000025457 9 1 -0.000855087 -0.002074449 0.000042526 10 1 0.000219283 -0.001135645 0.000005774 11 1 -0.000079368 0.001423833 -0.000012102 12 6 -0.008566231 0.000574931 0.000154336 13 6 0.005087937 -0.001887036 0.000025457 14 1 0.000855087 0.002074449 -0.000042526 15 1 -0.000219283 0.001135645 -0.000005774 16 1 0.000079368 -0.001423833 0.000012102 ------------------------------------------------------------------- Cartesian Forces: Max 0.008566231 RMS 0.002338781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005404714 RMS 0.001329784 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.58D-03 DEPred=-8.25D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9547D-01 Trust test= 9.19D-01 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00568 0.01424 0.01424 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04055 Eigenvalues --- 0.04060 0.05431 0.05483 0.09334 0.09485 Eigenvalues --- 0.12840 0.12855 0.15604 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.21782 0.21964 Eigenvalues --- 0.22000 0.22291 0.28023 0.28519 0.30898 Eigenvalues --- 0.31324 0.31347 0.31347 0.31876 0.33792 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.35843 Eigenvalues --- 0.60481 0.63266 RFO step: Lambda=-3.46744334D-04 EMin= 2.36822942D-03 Quartic linear search produced a step of -0.05089. Iteration 1 RMS(Cart)= 0.01107640 RMS(Int)= 0.00006845 Iteration 2 RMS(Cart)= 0.00006886 RMS(Int)= 0.00002779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002779 ClnCor: largest displacement from symmetrization is 7.51D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91023 -0.00085 -0.00241 0.00113 -0.00128 2.90895 R2 2.04933 0.00109 0.00362 -0.00231 0.00131 2.05064 R3 2.05092 0.00052 0.00354 -0.00391 -0.00037 2.05055 R4 2.88256 -0.00207 0.00141 -0.00907 -0.00767 2.87489 R5 2.04933 0.00109 0.00362 -0.00231 0.00131 2.05064 R6 2.05092 0.00052 0.00354 -0.00391 -0.00037 2.05055 R7 2.88256 -0.00207 0.00141 -0.00907 -0.00767 2.87489 R8 2.47852 0.00540 0.00138 0.00642 0.00780 2.48632 R9 2.02922 0.00196 0.00235 0.00186 0.00421 2.03343 R10 2.02701 0.00047 0.00246 -0.00249 -0.00002 2.02698 R11 2.02887 0.00142 0.00237 0.00033 0.00270 2.03157 R12 2.47852 0.00540 0.00138 0.00642 0.00780 2.48632 R13 2.02922 0.00196 0.00235 0.00186 0.00421 2.03343 R14 2.02701 0.00047 0.00246 -0.00249 -0.00002 2.02698 R15 2.02887 0.00142 0.00237 0.00033 0.00270 2.03157 A1 1.90863 0.00000 0.00004 -0.00474 -0.00469 1.90395 A2 1.91118 -0.00048 -0.00090 -0.00672 -0.00759 1.90359 A3 1.97150 -0.00238 -0.00122 -0.00960 -0.01080 1.96070 A4 1.86848 0.00004 0.00102 0.00336 0.00429 1.87277 A5 1.90185 0.00129 0.00060 0.00781 0.00835 1.91020 A6 1.89936 0.00167 0.00055 0.01068 0.01119 1.91055 A7 1.90863 0.00000 0.00004 -0.00474 -0.00469 1.90395 A8 1.91118 -0.00048 -0.00090 -0.00672 -0.00759 1.90359 A9 1.97150 -0.00238 -0.00122 -0.00960 -0.01080 1.96070 A10 1.86848 0.00004 0.00102 0.00336 0.00429 1.87277 A11 1.90185 0.00129 0.00060 0.00781 0.00835 1.91020 A12 1.89936 0.00167 0.00055 0.01068 0.01119 1.91055 A13 2.16971 0.00039 -0.00142 0.00394 0.00252 2.17223 A14 2.01892 0.00092 -0.00099 0.00745 0.00646 2.02538 A15 2.09456 -0.00131 0.00241 -0.01139 -0.00899 2.08557 A16 2.13487 -0.00134 0.00035 -0.00850 -0.00814 2.12673 A17 2.12653 0.00053 0.00078 0.00183 0.00261 2.12913 A18 2.02178 0.00081 -0.00113 0.00667 0.00554 2.02732 A19 2.16971 0.00039 -0.00142 0.00394 0.00252 2.17223 A20 2.01892 0.00092 -0.00099 0.00745 0.00646 2.02538 A21 2.09456 -0.00131 0.00241 -0.01139 -0.00899 2.08557 A22 2.13487 -0.00134 0.00035 -0.00850 -0.00814 2.12673 A23 2.12653 0.00053 0.00078 0.00183 0.00261 2.12913 A24 2.02178 0.00081 -0.00113 0.00667 0.00554 2.02732 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09930 -0.00023 0.00073 -0.00254 -0.00183 -1.10113 D3 1.02046 -0.00004 0.00002 -0.00015 -0.00014 1.02032 D4 1.09930 0.00023 -0.00073 0.00254 0.00183 1.10113 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02183 0.00019 -0.00071 0.00239 0.00169 -1.02014 D7 -1.02046 0.00004 -0.00002 0.00015 0.00014 -1.02032 D8 1.02183 -0.00019 0.00071 -0.00239 -0.00169 1.02014 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.13145 -0.00009 -0.00046 0.00818 0.00771 -3.12374 D11 0.01040 -0.00008 -0.00047 0.00886 0.00839 0.01879 D12 -1.00649 -0.00077 -0.00080 0.00130 0.00045 -1.00605 D13 2.13536 -0.00076 -0.00081 0.00199 0.00112 2.13648 D14 1.02531 0.00091 0.00109 0.01553 0.01667 1.04197 D15 -2.11602 0.00092 0.00108 0.01621 0.01734 -2.09868 D16 3.13145 0.00009 0.00046 -0.00818 -0.00771 3.12374 D17 -0.01040 0.00008 0.00047 -0.00886 -0.00839 -0.01879 D18 1.00649 0.00077 0.00080 -0.00130 -0.00045 1.00605 D19 -2.13536 0.00076 0.00081 -0.00199 -0.00112 -2.13648 D20 -1.02531 -0.00091 -0.00109 -0.01553 -0.01667 -1.04197 D21 2.11602 -0.00092 -0.00108 -0.01621 -0.01734 2.09868 D22 -3.14092 0.00001 -0.00003 0.00053 0.00049 -3.14042 D23 0.00057 0.00001 -0.00003 0.00068 0.00065 0.00122 D24 0.00040 0.00000 -0.00002 -0.00018 -0.00020 0.00020 D25 -3.14130 0.00000 -0.00001 -0.00003 -0.00004 -3.14134 D26 3.14092 -0.00001 0.00003 -0.00053 -0.00049 3.14042 D27 -0.00057 -0.00001 0.00003 -0.00068 -0.00065 -0.00122 D28 -0.00040 0.00000 0.00002 0.00018 0.00020 -0.00020 D29 3.14130 0.00000 0.00001 0.00003 0.00004 3.14134 Item Value Threshold Converged? Maximum Force 0.005405 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.036838 0.001800 NO RMS Displacement 0.011084 0.001200 NO Predicted change in Energy=-1.977074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631308 0.440209 0.008049 2 6 0 0.631308 -0.440209 -0.008049 3 1 0 -0.619707 1.093153 -0.858603 4 1 0 -0.610936 1.073103 0.889229 5 1 0 0.619707 -1.093153 0.858603 6 1 0 0.610936 -1.073103 -0.889229 7 6 0 -1.910520 -0.383222 0.004731 8 6 0 -3.123656 0.126010 -0.003026 9 1 0 -1.784559 -1.451854 0.010071 10 1 0 -3.998247 -0.494984 -0.004021 11 1 0 -3.295878 1.187171 -0.008770 12 6 0 1.910520 0.383222 -0.004731 13 6 0 3.123656 -0.126010 0.003026 14 1 0 1.784559 1.451854 -0.010071 15 1 0 3.998247 0.494984 0.004021 16 1 0 3.295878 -1.187171 0.008770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539349 0.000000 3 H 1.085153 2.153992 0.000000 4 H 1.085103 2.153692 1.747970 0.000000 5 H 2.153992 1.085153 3.043827 2.491603 0.000000 6 H 2.153692 1.085103 2.491603 3.043367 1.747970 7 C 1.521326 2.542499 2.142716 2.142928 2.763177 8 C 2.512099 3.797419 2.817294 2.829641 4.030078 9 H 2.215828 2.619192 2.930621 2.919883 2.574717 10 H 3.494425 4.629881 3.829755 3.838056 4.735760 11 H 2.767339 4.251019 2.809439 2.833431 4.613461 12 C 2.542499 1.521326 2.763177 2.762759 2.142716 13 C 3.797419 2.512099 4.030078 4.021244 2.817294 14 H 2.619192 2.215828 2.574717 2.586617 2.930621 15 H 4.629881 3.494425 4.735760 4.728888 3.829755 16 H 4.251019 2.767339 4.613461 4.598613 2.809439 6 7 8 9 10 6 H 0.000000 7 C 2.762759 0.000000 8 C 4.021244 1.315704 0.000000 9 H 2.586617 1.076043 2.069543 0.000000 10 H 4.728888 2.090735 1.072634 2.411683 0.000000 11 H 4.598613 2.094167 1.075061 3.041199 1.822906 12 C 2.142928 3.897162 5.040743 4.125692 5.973673 13 C 2.829641 5.040743 6.252397 5.084141 7.131458 14 H 2.919883 4.125692 5.084141 4.601144 6.101726 15 H 3.838056 5.973673 7.131458 6.101726 8.057544 16 H 2.833431 5.268105 6.552481 5.087327 7.326906 11 12 13 14 15 11 H 0.000000 12 C 5.268105 0.000000 13 C 6.552481 1.315704 0.000000 14 H 5.087327 1.076043 2.069543 0.000000 15 H 7.326906 2.090735 1.072634 2.411683 0.000000 16 H 7.006358 2.094167 1.075061 3.041199 1.822906 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631308 0.440209 0.008049 2 6 0 0.631308 -0.440209 -0.008049 3 1 0 -0.619707 1.093153 -0.858603 4 1 0 -0.610936 1.073103 0.889229 5 1 0 0.619707 -1.093153 0.858603 6 1 0 0.610936 -1.073103 -0.889229 7 6 0 -1.910520 -0.383222 0.004731 8 6 0 -3.123656 0.126010 -0.003026 9 1 0 -1.784559 -1.451854 0.010071 10 1 0 -3.998247 -0.494984 -0.004021 11 1 0 -3.295878 1.187171 -0.008770 12 6 0 1.910520 0.383222 -0.004731 13 6 0 3.123656 -0.126010 0.003026 14 1 0 1.784559 1.451854 -0.010071 15 1 0 3.998247 0.494984 0.004021 16 1 0 3.295878 -1.187171 0.008770 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0995227 1.2746434 1.2199153 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1653112918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.04D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000022 0.000282 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685387265 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001922624 -0.000488955 -0.000073646 2 6 0.001922624 0.000488955 0.000073646 3 1 0.000057135 0.000282526 -0.000393712 4 1 0.000057963 0.000245751 0.000519860 5 1 -0.000057135 -0.000282526 0.000393712 6 1 -0.000057963 -0.000245751 -0.000519860 7 6 0.000773556 0.001025190 0.000047533 8 6 -0.000213130 0.000161843 -0.000061228 9 1 -0.000143814 -0.000276160 0.000057239 10 1 -0.000265846 -0.000467613 0.000002581 11 1 0.000099961 0.000141896 -0.000008860 12 6 -0.000773556 -0.001025190 -0.000047533 13 6 0.000213130 -0.000161843 0.000061228 14 1 0.000143814 0.000276160 -0.000057239 15 1 0.000265846 0.000467613 -0.000002581 16 1 -0.000099961 -0.000141896 0.000008860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922624 RMS 0.000526778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001635033 RMS 0.000313672 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.10D-04 DEPred=-1.98D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 8.4853D-01 1.6467D-01 Trust test= 1.06D+00 RLast= 5.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00568 0.01413 0.01413 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04128 Eigenvalues --- 0.04133 0.05476 0.05558 0.09173 0.09198 Eigenvalues --- 0.12766 0.12800 0.14303 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16068 0.21186 0.21962 Eigenvalues --- 0.22000 0.23731 0.27107 0.28519 0.31282 Eigenvalues --- 0.31347 0.31347 0.31855 0.32254 0.33860 Eigenvalues --- 0.33875 0.33875 0.33875 0.34220 0.35854 Eigenvalues --- 0.60481 0.63369 RFO step: Lambda=-3.59881590D-05 EMin= 2.31003848D-03 Quartic linear search produced a step of 0.07724. Iteration 1 RMS(Cart)= 0.01084014 RMS(Int)= 0.00004475 Iteration 2 RMS(Cart)= 0.00006565 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 ClnCor: largest displacement from symmetrization is 6.92D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90895 0.00164 -0.00010 0.00587 0.00578 2.91472 R2 2.05064 0.00049 0.00010 0.00142 0.00152 2.05216 R3 2.05055 0.00057 -0.00003 0.00167 0.00165 2.05219 R4 2.87489 -0.00053 -0.00059 -0.00223 -0.00283 2.87206 R5 2.05064 0.00049 0.00010 0.00142 0.00152 2.05216 R6 2.05055 0.00057 -0.00003 0.00167 0.00165 2.05219 R7 2.87489 -0.00053 -0.00059 -0.00223 -0.00283 2.87206 R8 2.48632 0.00029 0.00060 0.00055 0.00115 2.48747 R9 2.03343 0.00026 0.00032 0.00072 0.00104 2.03447 R10 2.02698 0.00049 0.00000 0.00137 0.00136 2.02835 R11 2.03157 0.00012 0.00021 0.00026 0.00047 2.03204 R12 2.48632 0.00029 0.00060 0.00055 0.00115 2.48747 R13 2.03343 0.00026 0.00032 0.00072 0.00104 2.03447 R14 2.02698 0.00049 0.00000 0.00137 0.00136 2.02835 R15 2.03157 0.00012 0.00021 0.00026 0.00047 2.03204 A1 1.90395 -0.00016 -0.00036 -0.00107 -0.00143 1.90252 A2 1.90359 -0.00012 -0.00059 -0.00086 -0.00145 1.90214 A3 1.96070 0.00035 -0.00083 0.00167 0.00084 1.96154 A4 1.87277 0.00008 0.00033 0.00026 0.00058 1.87335 A5 1.91020 -0.00006 0.00065 0.00021 0.00085 1.91105 A6 1.91055 -0.00010 0.00086 -0.00027 0.00059 1.91114 A7 1.90395 -0.00016 -0.00036 -0.00107 -0.00143 1.90252 A8 1.90359 -0.00012 -0.00059 -0.00086 -0.00145 1.90214 A9 1.96070 0.00035 -0.00083 0.00167 0.00084 1.96154 A10 1.87277 0.00008 0.00033 0.00026 0.00058 1.87335 A11 1.91020 -0.00006 0.00065 0.00021 0.00085 1.91105 A12 1.91055 -0.00010 0.00086 -0.00027 0.00059 1.91114 A13 2.17223 0.00052 0.00019 0.00269 0.00289 2.17512 A14 2.02538 -0.00008 0.00050 0.00013 0.00062 2.02601 A15 2.08557 -0.00044 -0.00069 -0.00282 -0.00351 2.08206 A16 2.12673 -0.00023 -0.00063 -0.00169 -0.00231 2.12441 A17 2.12913 -0.00001 0.00020 -0.00009 0.00011 2.12924 A18 2.02732 0.00024 0.00043 0.00178 0.00221 2.02953 A19 2.17223 0.00052 0.00019 0.00269 0.00289 2.17512 A20 2.02538 -0.00008 0.00050 0.00013 0.00062 2.02601 A21 2.08557 -0.00044 -0.00069 -0.00282 -0.00351 2.08206 A22 2.12673 -0.00023 -0.00063 -0.00169 -0.00231 2.12441 A23 2.12913 -0.00001 0.00020 -0.00009 0.00011 2.12924 A24 2.02732 0.00024 0.00043 0.00178 0.00221 2.02953 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10113 -0.00006 -0.00014 -0.00078 -0.00092 -1.10205 D3 1.02032 -0.00005 -0.00001 -0.00062 -0.00063 1.01969 D4 1.10113 0.00006 0.00014 0.00078 0.00092 1.10205 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02014 0.00001 0.00013 0.00016 0.00029 -1.01985 D7 -1.02032 0.00005 0.00001 0.00062 0.00063 -1.01969 D8 1.02014 -0.00001 -0.00013 -0.00016 -0.00029 1.01985 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.12374 0.00005 0.00060 0.01945 0.02004 -3.10369 D11 0.01879 0.00004 0.00065 0.01901 0.01966 0.03845 D12 -1.00605 0.00004 0.00003 0.01935 0.01938 -0.98667 D13 2.13648 0.00003 0.00009 0.01891 0.01899 2.15547 D14 1.04197 0.00005 0.00129 0.01962 0.02091 1.06288 D15 -2.09868 0.00004 0.00134 0.01918 0.02053 -2.07816 D16 3.12374 -0.00005 -0.00060 -0.01945 -0.02004 3.10369 D17 -0.01879 -0.00004 -0.00065 -0.01901 -0.01966 -0.03845 D18 1.00605 -0.00004 -0.00003 -0.01935 -0.01938 0.98667 D19 -2.13648 -0.00003 -0.00009 -0.01891 -0.01899 -2.15547 D20 -1.04197 -0.00005 -0.00129 -0.01962 -0.02091 -1.06288 D21 2.09868 -0.00004 -0.00134 -0.01918 -0.02053 2.07816 D22 -3.14042 0.00000 0.00004 -0.00017 -0.00013 -3.14056 D23 0.00122 0.00000 0.00005 0.00004 0.00009 0.00131 D24 0.00020 0.00000 -0.00002 0.00028 0.00026 0.00047 D25 -3.14134 0.00001 0.00000 0.00050 0.00049 -3.14085 D26 3.14042 0.00000 -0.00004 0.00017 0.00013 3.14056 D27 -0.00122 0.00000 -0.00005 -0.00004 -0.00009 -0.00131 D28 -0.00020 0.00000 0.00002 -0.00028 -0.00026 -0.00047 D29 3.14134 -0.00001 0.00000 -0.00050 -0.00049 3.14085 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.031590 0.001800 NO RMS Displacement 0.010837 0.001200 NO Predicted change in Energy=-1.913871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632458 0.441047 0.015093 2 6 0 0.632458 -0.441047 -0.015093 3 1 0 -0.623764 1.101420 -0.846958 4 1 0 -0.605738 1.066744 0.902295 5 1 0 0.623764 -1.101420 0.846958 6 1 0 0.605738 -1.066744 -0.902295 7 6 0 -1.911196 -0.380357 0.011905 8 6 0 -3.125793 0.126673 -0.006851 9 1 0 -1.786933 -1.449652 0.026788 10 1 0 -3.998333 -0.498441 -0.007290 11 1 0 -3.300141 1.187635 -0.022812 12 6 0 1.911196 0.380357 -0.011905 13 6 0 3.125793 -0.126673 0.006851 14 1 0 1.786933 1.449652 -0.026788 15 1 0 3.998333 0.498441 0.007290 16 1 0 3.300141 -1.187635 0.022812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542405 0.000000 3 H 1.085956 2.156223 0.000000 4 H 1.085974 2.155960 1.749690 0.000000 5 H 2.156223 1.085956 3.046011 2.493125 0.000000 6 H 2.155960 1.085974 2.493125 3.045652 1.749690 7 C 1.519830 2.544522 2.142613 2.142689 2.764646 8 C 2.513172 3.800898 2.813550 2.839183 4.036878 9 H 2.215330 2.621544 2.936726 2.914444 2.570098 10 H 3.494603 4.631154 3.827834 3.845367 4.738893 11 H 2.770445 4.256525 2.801722 2.851359 4.625290 12 C 2.544522 1.519830 2.764646 2.764389 2.142613 13 C 3.800898 2.513172 4.036878 4.018755 2.813550 14 H 2.621544 2.215330 2.570098 2.595128 2.936726 15 H 4.631154 3.494603 4.738893 4.724561 3.827834 16 H 4.256525 2.770445 4.625290 4.594738 2.801722 6 7 8 9 10 6 H 0.000000 7 C 2.764389 0.000000 8 C 4.018755 1.316312 0.000000 9 H 2.595128 1.076594 2.068448 0.000000 10 H 4.724561 2.090563 1.073356 2.407541 0.000000 11 H 4.594738 2.094987 1.075310 3.040977 1.824983 12 C 2.142689 3.897427 5.043376 4.126328 5.974516 13 C 2.839183 5.043376 6.256733 5.087784 7.133834 14 H 2.914444 4.126328 5.087784 4.602320 6.104486 15 H 3.845367 5.974516 7.133834 6.104486 8.058576 16 H 2.851359 5.273505 6.559034 5.093819 7.331004 11 12 13 14 15 11 H 0.000000 12 C 5.273505 0.000000 13 C 6.559034 1.316312 0.000000 14 H 5.093819 1.076594 2.068448 0.000000 15 H 7.331004 2.090563 1.073356 2.407541 0.000000 16 H 7.014821 2.094987 1.075310 3.040977 1.824983 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632458 0.441047 0.015093 2 6 0 0.632458 -0.441047 -0.015093 3 1 0 -0.623764 1.101420 -0.846958 4 1 0 -0.605738 1.066744 0.902295 5 1 0 0.623764 -1.101420 0.846958 6 1 0 0.605738 -1.066744 -0.902295 7 6 0 -1.911196 -0.380357 0.011905 8 6 0 -3.125793 0.126673 -0.006851 9 1 0 -1.786933 -1.449652 0.026788 10 1 0 -3.998333 -0.498441 -0.007290 11 1 0 -3.300141 1.187635 -0.022812 12 6 0 1.911196 0.380357 -0.011905 13 6 0 3.125793 -0.126673 0.006851 14 1 0 1.786933 1.449652 -0.026788 15 1 0 3.998333 0.498441 0.007290 16 1 0 3.300141 -1.187635 0.022812 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1069286 1.2730156 1.2185483 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0723850362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.06D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000135 0.000155 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685416067 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206061 0.000006241 -0.000054945 2 6 0.000206061 -0.000006241 0.000054945 3 1 -0.000021707 0.000028711 0.000164047 4 1 0.000067240 -0.000058286 0.000020370 5 1 0.000021707 -0.000028711 -0.000164047 6 1 -0.000067240 0.000058286 -0.000020370 7 6 -0.000395726 0.000111828 -0.000082135 8 6 0.000354588 -0.000113535 -0.000096893 9 1 0.000050033 0.000087514 0.000142721 10 1 0.000057717 0.000072365 0.000041620 11 1 -0.000004800 -0.000101960 -0.000033741 12 6 0.000395726 -0.000111828 0.000082135 13 6 -0.000354588 0.000113535 0.000096893 14 1 -0.000050033 -0.000087514 -0.000142721 15 1 -0.000057717 -0.000072365 -0.000041620 16 1 0.000004800 0.000101960 0.000033741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395726 RMS 0.000138189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000429879 RMS 0.000093686 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.88D-05 DEPred=-1.91D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 8.4853D-01 2.1027D-01 Trust test= 1.50D+00 RLast= 7.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 6354242 trying DSYEV. Eigenvalues --- 0.00061 0.00237 0.00568 0.01410 0.01416 Eigenvalues --- 0.03063 0.03069 0.03069 0.03070 0.04125 Eigenvalues --- 0.04128 0.05479 0.05561 0.09200 0.09454 Eigenvalues --- 0.12770 0.12805 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16040 0.16380 0.21808 0.21965 Eigenvalues --- 0.22000 0.24066 0.27601 0.28519 0.31331 Eigenvalues --- 0.31347 0.31347 0.31791 0.33354 0.33858 Eigenvalues --- 0.33875 0.33875 0.33875 0.35489 0.45174 Eigenvalues --- 0.60481 0.74475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.19179380D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04832 -1.04832 Iteration 1 RMS(Cart)= 0.07286380 RMS(Int)= 0.00197299 Iteration 2 RMS(Cart)= 0.00288506 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00001054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001054 ClnCor: largest displacement from symmetrization is 3.01D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91472 0.00010 0.00605 0.01243 0.01848 2.93320 R2 2.05216 -0.00011 0.00159 0.00234 0.00393 2.05609 R3 2.05219 -0.00002 0.00173 0.00280 0.00452 2.05672 R4 2.87206 -0.00008 -0.00296 -0.00849 -0.01145 2.86061 R5 2.05216 -0.00011 0.00159 0.00234 0.00393 2.05609 R6 2.05219 -0.00002 0.00173 0.00280 0.00452 2.05672 R7 2.87206 -0.00008 -0.00296 -0.00849 -0.01145 2.86061 R8 2.48747 -0.00043 0.00120 0.00279 0.00399 2.49146 R9 2.03447 -0.00008 0.00109 0.00249 0.00358 2.03805 R10 2.02835 -0.00009 0.00143 0.00200 0.00343 2.03178 R11 2.03204 -0.00010 0.00049 0.00082 0.00131 2.03335 R12 2.48747 -0.00043 0.00120 0.00279 0.00399 2.49146 R13 2.03447 -0.00008 0.00109 0.00249 0.00358 2.03805 R14 2.02835 -0.00009 0.00143 0.00200 0.00343 2.03178 R15 2.03204 -0.00010 0.00049 0.00082 0.00131 2.03335 A1 1.90252 0.00000 -0.00150 -0.00403 -0.00554 1.89698 A2 1.90214 -0.00002 -0.00152 -0.00535 -0.00688 1.89526 A3 1.96154 0.00000 0.00088 -0.00076 0.00012 1.96166 A4 1.87335 -0.00002 0.00061 0.00155 0.00211 1.87546 A5 1.91105 0.00002 0.00089 0.00445 0.00533 1.91638 A6 1.91114 0.00001 0.00062 0.00419 0.00480 1.91593 A7 1.90252 0.00000 -0.00150 -0.00403 -0.00554 1.89698 A8 1.90214 -0.00002 -0.00152 -0.00535 -0.00688 1.89526 A9 1.96154 0.00000 0.00088 -0.00076 0.00012 1.96166 A10 1.87335 -0.00002 0.00061 0.00155 0.00211 1.87546 A11 1.91105 0.00002 0.00089 0.00445 0.00533 1.91638 A12 1.91114 0.00001 0.00062 0.00419 0.00480 1.91593 A13 2.17512 0.00000 0.00303 0.00667 0.00970 2.18482 A14 2.02601 -0.00006 0.00065 0.00228 0.00294 2.02894 A15 2.08206 0.00006 -0.00368 -0.00896 -0.01264 2.06942 A16 2.12441 0.00002 -0.00243 -0.00664 -0.00907 2.11535 A17 2.12924 0.00001 0.00011 0.00097 0.00108 2.13033 A18 2.02953 -0.00003 0.00231 0.00567 0.00798 2.03751 A19 2.17512 0.00000 0.00303 0.00667 0.00970 2.18482 A20 2.02601 -0.00006 0.00065 0.00228 0.00294 2.02894 A21 2.08206 0.00006 -0.00368 -0.00896 -0.01264 2.06942 A22 2.12441 0.00002 -0.00243 -0.00664 -0.00907 2.11535 A23 2.12924 0.00001 0.00011 0.00097 0.00108 2.13033 A24 2.02953 -0.00003 0.00231 0.00567 0.00798 2.03751 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10205 -0.00003 -0.00097 -0.00340 -0.00435 -1.10641 D3 1.01969 -0.00002 -0.00066 -0.00233 -0.00298 1.01672 D4 1.10205 0.00003 0.00097 0.00340 0.00435 1.10641 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01985 0.00001 0.00031 0.00108 0.00138 -1.01847 D7 -1.01969 0.00002 0.00066 0.00233 0.00298 -1.01672 D8 1.01985 -0.00001 -0.00031 -0.00108 -0.00138 1.01847 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.10369 0.00007 0.02101 0.11423 0.13524 -2.96845 D11 0.03845 0.00009 0.02061 0.11733 0.13794 0.17639 D12 -0.98667 0.00008 0.02031 0.11171 0.13201 -0.85466 D13 2.15547 0.00011 0.01991 0.11481 0.13471 2.29019 D14 1.06288 0.00008 0.02192 0.11862 0.14055 1.20343 D15 -2.07816 0.00010 0.02152 0.12172 0.14325 -1.93491 D16 3.10369 -0.00007 -0.02101 -0.11423 -0.13524 2.96845 D17 -0.03845 -0.00009 -0.02061 -0.11733 -0.13794 -0.17639 D18 0.98667 -0.00008 -0.02031 -0.11171 -0.13201 0.85466 D19 -2.15547 -0.00011 -0.01991 -0.11481 -0.13471 -2.29019 D20 -1.06288 -0.00008 -0.02192 -0.11862 -0.14055 -1.20343 D21 2.07816 -0.00010 -0.02152 -0.12172 -0.14325 1.93491 D22 -3.14056 0.00005 -0.00014 0.00412 0.00397 -3.13659 D23 0.00131 0.00004 0.00010 0.00423 0.00432 0.00563 D24 0.00047 0.00002 0.00028 0.00093 0.00121 0.00168 D25 -3.14085 0.00002 0.00052 0.00105 0.00157 -3.13928 D26 3.14056 -0.00005 0.00014 -0.00412 -0.00397 3.13659 D27 -0.00131 -0.00004 -0.00010 -0.00423 -0.00432 -0.00563 D28 -0.00047 -0.00002 -0.00028 -0.00093 -0.00121 -0.00168 D29 3.14085 -0.00002 -0.00052 -0.00105 -0.00157 3.13928 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.216037 0.001800 NO RMS Displacement 0.072797 0.001200 NO Predicted change in Energy=-7.074598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633639 0.443653 0.063197 2 6 0 0.633639 -0.443653 -0.063197 3 1 0 -0.645957 1.153400 -0.761380 4 1 0 -0.565463 1.016539 0.986071 5 1 0 0.645957 -1.153400 0.761380 6 1 0 0.565463 -1.016539 -0.986071 7 6 0 -1.910159 -0.369966 0.058575 8 6 0 -3.127656 0.127431 -0.033823 9 1 0 -1.794694 -1.439076 0.141110 10 1 0 -3.992385 -0.511456 -0.026272 11 1 0 -3.307597 1.184727 -0.120613 12 6 0 1.910159 0.369966 -0.058575 13 6 0 3.127656 -0.127431 0.033823 14 1 0 1.794694 1.439076 -0.141110 15 1 0 3.992385 0.511456 0.026272 16 1 0 3.307597 -1.184727 0.120613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552185 0.000000 3 H 1.088035 2.162268 0.000000 4 H 1.088367 2.161242 1.754650 0.000000 5 H 2.162268 1.088035 3.051092 2.495327 0.000000 6 H 2.161242 1.088367 2.495327 3.049875 1.754650 7 C 1.513770 2.547776 2.142703 2.142627 2.764314 8 C 2.515856 3.804516 2.782226 2.897505 4.063623 9 H 2.213321 2.632377 2.975738 2.873154 2.534388 10 H 3.493053 4.626668 3.809293 3.886310 4.748337 11 H 2.780832 4.264769 2.737862 2.961813 4.677107 12 C 2.547776 1.513770 2.764314 2.763701 2.142703 13 C 3.804516 2.515856 4.063623 3.981780 2.782226 14 H 2.632377 2.213321 2.534388 2.649418 2.975738 15 H 4.626668 3.493053 4.748337 4.685115 3.809293 16 H 4.264769 2.780832 4.677107 4.538191 2.737862 6 7 8 9 10 6 H 0.000000 7 C 2.763701 0.000000 8 C 3.981780 1.318424 0.000000 9 H 2.649418 1.078490 2.064299 0.000000 10 H 4.685115 2.088752 1.075170 2.391305 0.000000 11 H 4.538191 2.098097 1.076005 3.040019 1.831631 12 C 2.142627 3.893077 5.043711 4.127765 5.968080 13 C 2.897505 5.043711 6.260868 5.095239 7.130644 14 H 2.873154 4.127765 5.095239 4.609460 6.108032 15 H 3.886310 5.968080 7.130644 6.108032 8.050197 16 H 2.961813 5.281350 6.569482 5.108668 7.332435 11 12 13 14 15 11 H 0.000000 12 C 5.281350 0.000000 13 C 6.569482 1.318424 0.000000 14 H 5.108668 1.078490 2.064299 0.000000 15 H 7.332435 2.088752 1.075170 2.391305 0.000000 16 H 7.030881 2.098097 1.076005 3.040019 1.831631 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633639 0.443653 0.063197 2 6 0 0.633639 -0.443653 -0.063197 3 1 0 -0.645957 1.153400 -0.761380 4 1 0 -0.565463 1.016539 0.986071 5 1 0 0.645957 -1.153400 0.761380 6 1 0 0.565463 -1.016539 -0.986071 7 6 0 -1.910159 -0.369966 0.058575 8 6 0 -3.127656 0.127431 -0.033823 9 1 0 -1.794694 -1.439076 0.141110 10 1 0 -3.992385 -0.511456 -0.026272 11 1 0 -3.307597 1.184727 -0.120613 12 6 0 1.910159 0.369966 -0.058575 13 6 0 3.127656 -0.127431 0.033823 14 1 0 1.794694 1.439076 -0.141110 15 1 0 3.992385 0.511456 0.026272 16 1 0 3.307597 -1.184727 0.120613 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9734157 1.2712867 1.2182543 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9025626928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000767 0.000466 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685655484 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005707527 0.001127629 -0.000374381 2 6 -0.005707527 -0.001127629 0.000374381 3 1 -0.000598974 -0.000612776 0.001800462 4 1 -0.000279076 -0.000870150 -0.001190542 5 1 0.000598974 0.000612776 -0.001800462 6 1 0.000279076 0.000870150 0.001190542 7 6 -0.004910613 -0.002464294 -0.000353194 8 6 0.002601435 -0.001068555 -0.000230939 9 1 0.000879149 0.001375068 0.000542941 10 1 0.000616174 0.001727910 0.000073963 11 1 -0.000308148 -0.000878035 -0.000131910 12 6 0.004910613 0.002464294 0.000353194 13 6 -0.002601435 0.001068555 0.000230939 14 1 -0.000879149 -0.001375068 -0.000542941 15 1 -0.000616174 -0.001727910 -0.000073963 16 1 0.000308148 0.000878035 0.000131910 ------------------------------------------------------------------- Cartesian Forces: Max 0.005707527 RMS 0.001889695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003966620 RMS 0.001057986 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.39D-04 DEPred=-7.07D-05 R= 3.38D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 8.4853D-01 1.4335D+00 Trust test= 3.38D+00 RLast= 4.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03587 0.00237 0.00568 0.00587 0.01398 Eigenvalues --- 0.01405 0.03069 0.03069 0.03070 0.03085 Eigenvalues --- 0.04132 0.04134 0.05500 0.05615 0.09175 Eigenvalues --- 0.10127 0.12765 0.12800 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.17722 0.21971 Eigenvalues --- 0.22000 0.22184 0.24880 0.28519 0.28680 Eigenvalues --- 0.31314 0.31347 0.31347 0.31852 0.33711 Eigenvalues --- 0.33867 0.33875 0.33875 0.33875 0.35684 Eigenvalues --- 0.60481 0.63346 RFO step: Lambda=-3.72582638D-02 EMin=-3.58701342D-02 I= 1 Eig= -3.59D-02 Dot1= -4.31D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.31D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.34D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11630094 RMS(Int)= 0.01205921 Iteration 2 RMS(Cart)= 0.02434289 RMS(Int)= 0.00073279 Iteration 3 RMS(Cart)= 0.00004259 RMS(Int)= 0.00073199 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00073199 ClnCor: largest displacement from symmetrization is 3.31D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93320 -0.00397 0.00000 -0.28020 -0.28020 2.65300 R2 2.05609 -0.00176 0.00000 -0.06898 -0.06898 1.98711 R3 2.05672 -0.00149 0.00000 -0.07509 -0.07509 1.98162 R4 2.86061 0.00165 0.00000 0.10760 0.10760 2.96821 R5 2.05609 -0.00176 0.00000 -0.06898 -0.06898 1.98711 R6 2.05672 -0.00149 0.00000 -0.07509 -0.07509 1.98162 R7 2.86061 0.00165 0.00000 0.10760 0.10760 2.96821 R8 2.49146 -0.00275 0.00000 -0.01907 -0.01907 2.47239 R9 2.03805 -0.00123 0.00000 -0.03399 -0.03399 2.00406 R10 2.03178 -0.00152 0.00000 -0.06263 -0.06263 1.96914 R11 2.03335 -0.00080 0.00000 -0.01104 -0.01104 2.02232 R12 2.49146 -0.00275 0.00000 -0.01907 -0.01907 2.47239 R13 2.03805 -0.00123 0.00000 -0.03399 -0.03399 2.00406 R14 2.03178 -0.00152 0.00000 -0.06263 -0.06263 1.96914 R15 2.03335 -0.00080 0.00000 -0.01104 -0.01104 2.02232 A1 1.89698 0.00053 0.00000 0.06486 0.06360 1.96058 A2 1.89526 0.00041 0.00000 0.04175 0.04042 1.93568 A3 1.96166 -0.00048 0.00000 -0.07710 -0.07639 1.88527 A4 1.87546 -0.00027 0.00000 -0.01327 -0.01530 1.86015 A5 1.91638 -0.00011 0.00000 -0.01244 -0.01093 1.90545 A6 1.91593 -0.00007 0.00000 -0.00019 0.00064 1.91657 A7 1.89698 0.00053 0.00000 0.06486 0.06360 1.96058 A8 1.89526 0.00041 0.00000 0.04175 0.04042 1.93568 A9 1.96166 -0.00048 0.00000 -0.07710 -0.07639 1.88527 A10 1.87546 -0.00027 0.00000 -0.01327 -0.01530 1.86015 A11 1.91638 -0.00011 0.00000 -0.01244 -0.01093 1.90545 A12 1.91593 -0.00007 0.00000 -0.00019 0.00064 1.91657 A13 2.18482 -0.00157 0.00000 -0.12884 -0.12885 2.05597 A14 2.02894 -0.00028 0.00000 -0.01810 -0.01811 2.01084 A15 2.06942 0.00185 0.00000 0.14693 0.14692 2.21633 A16 2.11535 0.00106 0.00000 0.08829 0.08829 2.20363 A17 2.13033 -0.00007 0.00000 -0.00002 -0.00003 2.13030 A18 2.03751 -0.00100 0.00000 -0.08828 -0.08829 1.94923 A19 2.18482 -0.00157 0.00000 -0.12884 -0.12885 2.05597 A20 2.02894 -0.00028 0.00000 -0.01810 -0.01811 2.01084 A21 2.06942 0.00185 0.00000 0.14693 0.14692 2.21633 A22 2.11535 0.00106 0.00000 0.08829 0.08829 2.20363 A23 2.13033 -0.00007 0.00000 -0.00002 -0.00003 2.13030 A24 2.03751 -0.00100 0.00000 -0.08828 -0.08829 1.94923 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10641 0.00020 0.00000 0.04245 0.04442 -1.06199 D3 1.01672 0.00008 0.00000 0.02103 0.02237 1.03908 D4 1.10641 -0.00020 0.00000 -0.04245 -0.04442 1.06199 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01847 -0.00012 0.00000 -0.02142 -0.02205 -1.04052 D7 -1.01672 -0.00008 0.00000 -0.02103 -0.02237 -1.03908 D8 1.01847 0.00012 0.00000 0.02142 0.02205 1.04052 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.96845 0.00031 0.00000 0.07309 0.07309 -2.89536 D11 0.17639 0.00039 0.00000 0.08001 0.07967 0.25606 D12 -0.85466 0.00059 0.00000 0.09530 0.09598 -0.75868 D13 2.29019 0.00068 0.00000 0.10222 0.10256 2.39275 D14 1.20343 0.00015 0.00000 0.07157 0.07139 1.27482 D15 -1.93491 0.00024 0.00000 0.07849 0.07797 -1.85694 D16 2.96845 -0.00031 0.00000 -0.07309 -0.07309 2.89536 D17 -0.17639 -0.00039 0.00000 -0.08001 -0.07967 -0.25606 D18 0.85466 -0.00059 0.00000 -0.09530 -0.09598 0.75868 D19 -2.29019 -0.00068 0.00000 -0.10222 -0.10256 -2.39275 D20 -1.20343 -0.00015 0.00000 -0.07157 -0.07139 -1.27482 D21 1.93491 -0.00024 0.00000 -0.07849 -0.07797 1.85694 D22 -3.13659 0.00020 0.00000 0.01901 0.01923 -3.11735 D23 0.00563 0.00020 0.00000 0.02704 0.02727 0.03290 D24 0.00168 0.00010 0.00000 0.01165 0.01142 0.01310 D25 -3.13928 0.00011 0.00000 0.01968 0.01946 -3.11982 D26 3.13659 -0.00020 0.00000 -0.01901 -0.01923 3.11735 D27 -0.00563 -0.00020 0.00000 -0.02704 -0.02727 -0.03290 D28 -0.00168 -0.00010 0.00000 -0.01165 -0.01142 -0.01310 D29 3.13928 -0.00011 0.00000 -0.01968 -0.01946 3.11982 Item Value Threshold Converged? Maximum Force 0.003967 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.403794 0.001800 NO RMS Displacement 0.131761 0.001200 NO Predicted change in Energy=-1.077447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559353 0.415335 0.085801 2 6 0 0.559353 -0.415335 -0.085801 3 1 0 -0.645328 1.132694 -0.678218 4 1 0 -0.496831 0.945508 0.988369 5 1 0 0.645328 -1.132694 0.678218 6 1 0 0.496831 -0.945508 -0.988369 7 6 0 -1.841896 -0.491416 0.088777 8 6 0 -3.003799 0.094648 -0.046275 9 1 0 -1.661199 -1.529130 0.211914 10 1 0 -3.934552 -0.373861 -0.042157 11 1 0 -3.093918 1.151841 -0.185811 12 6 0 1.841896 0.491416 -0.088777 13 6 0 3.003799 -0.094648 0.046275 14 1 0 1.661199 1.529130 -0.211914 15 1 0 3.934552 0.373861 0.042157 16 1 0 3.093918 -1.151841 0.185811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403909 0.000000 3 H 1.051532 2.049050 0.000000 4 H 1.048629 2.030088 1.683627 0.000000 5 H 2.049050 1.051532 2.938995 2.391577 0.000000 6 H 2.030088 1.048629 2.391577 2.910463 1.683627 7 C 1.570708 2.408788 2.158191 2.164075 2.635329 8 C 2.468928 3.599680 2.653164 2.842419 3.917574 9 H 2.238506 2.502004 2.984901 2.842968 2.386350 10 H 3.468598 4.494308 3.673320 3.823696 4.697879 11 H 2.653344 3.976485 2.497684 2.857645 4.466274 12 C 2.408788 1.570708 2.635329 2.614591 2.158191 13 C 3.599680 2.468928 3.917574 3.771455 2.653164 14 H 2.502004 2.238506 2.386350 2.537397 2.984901 15 H 4.494308 3.468598 4.697879 4.567193 3.673320 16 H 3.976485 2.653344 4.466274 4.235145 2.497684 6 7 8 9 10 6 H 0.000000 7 C 2.614591 0.000000 8 C 3.771455 1.308331 0.000000 9 H 2.537397 1.060501 2.122709 0.000000 10 H 4.567193 2.100041 1.042026 2.562681 0.000000 11 H 4.235145 2.084047 1.070163 3.065693 1.747876 12 C 2.164075 3.816780 4.862098 4.055206 5.841082 13 C 2.842419 4.862098 6.011293 4.883378 6.944531 14 H 2.842968 4.055206 4.883378 4.535517 5.912920 15 H 3.823696 5.841082 6.944531 5.912920 7.904999 16 H 2.857645 4.980747 6.228142 4.770133 7.075070 11 12 13 14 15 11 H 0.000000 12 C 4.980747 0.000000 13 C 6.228142 1.308331 0.000000 14 H 4.770133 1.060501 2.122709 0.000000 15 H 7.075070 2.100041 1.042026 2.562681 0.000000 16 H 6.613197 2.084047 1.070163 3.065693 1.747876 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559353 0.415335 0.085801 2 6 0 0.559353 -0.415335 -0.085801 3 1 0 -0.645328 1.132694 -0.678218 4 1 0 -0.496831 0.945508 0.988369 5 1 0 0.645328 -1.132694 0.678218 6 1 0 0.496831 -0.945508 -0.988369 7 6 0 -1.841896 -0.491416 0.088777 8 6 0 -3.003799 0.094648 -0.046275 9 1 0 -1.661199 -1.529130 0.211914 10 1 0 -3.934552 -0.373861 -0.042157 11 1 0 -3.093918 1.151841 -0.185811 12 6 0 1.841896 0.491416 -0.088777 13 6 0 3.003799 -0.094648 0.046275 14 1 0 1.661199 1.529130 -0.211914 15 1 0 3.934552 0.373861 0.042157 16 1 0 3.093918 -1.151841 0.185811 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8164974 1.3790117 1.3121965 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0977708696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.87D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001204 -0.000832 -0.007002 Ang= -0.82 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.656962034 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.090827924 -0.010113726 0.008863421 2 6 0.090827924 0.010113726 -0.008863421 3 1 -0.003939756 0.015231536 -0.020765992 4 1 -0.002105887 0.012734706 0.027276877 5 1 0.003939756 -0.015231536 0.020765992 6 1 0.002105887 -0.012734706 -0.027276877 7 6 0.015484101 0.045926030 0.000577935 8 6 -0.001161326 0.004734282 -0.002228871 9 1 -0.006132686 -0.010350569 0.002037656 10 1 -0.020313277 -0.020403770 0.000577288 11 1 0.005850244 0.005284300 0.000701303 12 6 -0.015484101 -0.045926030 -0.000577935 13 6 0.001161326 -0.004734282 0.002228871 14 1 0.006132686 0.010350569 -0.002037656 15 1 0.020313277 0.020403770 -0.000577288 16 1 -0.005850244 -0.005284300 -0.000701303 ------------------------------------------------------------------- Cartesian Forces: Max 0.090827924 RMS 0.023663243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109742810 RMS 0.017971520 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 6 5 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00568 0.00867 0.01543 0.01549 Eigenvalues --- 0.03067 0.03069 0.03069 0.03074 0.04506 Eigenvalues --- 0.04508 0.05413 0.05520 0.08693 0.08699 Eigenvalues --- 0.12325 0.12390 0.14214 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16085 0.20865 0.21820 Eigenvalues --- 0.22000 0.23962 0.26428 0.28519 0.31312 Eigenvalues --- 0.31347 0.31347 0.31840 0.33610 0.33853 Eigenvalues --- 0.33875 0.33875 0.33875 0.36698 0.43553 Eigenvalues --- 0.60481 0.69240 RFO step: Lambda=-7.00145542D-04 EMin= 2.36824125D-03 Quartic linear search produced a step of -0.92682. Iteration 1 RMS(Cart)= 0.10527263 RMS(Int)= 0.00879680 Iteration 2 RMS(Cart)= 0.01248049 RMS(Int)= 0.00014989 Iteration 3 RMS(Cart)= 0.00005579 RMS(Int)= 0.00014624 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014624 ClnCor: largest displacement from symmetrization is 2.55D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65300 0.10974 0.25970 0.00514 0.26483 2.91784 R2 1.98711 0.02580 0.06393 -0.00254 0.06139 2.04850 R3 1.98162 0.02979 0.06960 0.00040 0.07000 2.05162 R4 2.96821 -0.00942 -0.09972 0.00853 -0.09120 2.87701 R5 1.98711 0.02580 0.06393 -0.00254 0.06139 2.04850 R6 1.98162 0.02979 0.06960 0.00040 0.07000 2.05162 R7 2.96821 -0.00942 -0.09972 0.00853 -0.09120 2.87701 R8 2.47239 0.00932 0.01768 -0.00761 0.01006 2.48245 R9 2.00406 0.00932 0.03151 -0.00424 0.02727 2.03132 R10 1.96914 0.02732 0.05805 -0.00081 0.05724 2.02638 R11 2.02232 0.00464 0.01023 -0.00284 0.00739 2.02971 R12 2.47239 0.00932 0.01768 -0.00761 0.01006 2.48245 R13 2.00406 0.00932 0.03151 -0.00424 0.02727 2.03132 R14 1.96914 0.02732 0.05805 -0.00081 0.05724 2.02638 R15 2.02232 0.00464 0.01023 -0.00284 0.00739 2.02971 A1 1.96058 -0.00794 -0.05895 0.00417 -0.05466 1.90593 A2 1.93568 -0.00445 -0.03746 0.00496 -0.03229 1.90340 A3 1.88527 0.02750 0.07080 0.00992 0.08058 1.96586 A4 1.86015 0.00522 0.01418 -0.00551 0.00909 1.86925 A5 1.90545 -0.00999 0.01013 -0.00596 0.00401 1.90947 A6 1.91657 -0.01145 -0.00059 -0.00832 -0.00911 1.90745 A7 1.96058 -0.00794 -0.05895 0.00417 -0.05466 1.90593 A8 1.93568 -0.00445 -0.03746 0.00496 -0.03229 1.90340 A9 1.88527 0.02750 0.07080 0.00992 0.08058 1.96586 A10 1.86015 0.00522 0.01418 -0.00551 0.00909 1.86925 A11 1.90545 -0.00999 0.01013 -0.00596 0.00401 1.90947 A12 1.91657 -0.01145 -0.00059 -0.00832 -0.00911 1.90745 A13 2.05597 0.02504 0.11942 -0.00289 0.11654 2.17251 A14 2.01084 -0.00474 0.01678 -0.00670 0.01009 2.02092 A15 2.21633 -0.02029 -0.13617 0.00955 -0.12661 2.08972 A16 2.20363 -0.00765 -0.08183 0.00747 -0.07436 2.12927 A17 2.13030 -0.00257 0.00003 -0.00227 -0.00225 2.12805 A18 1.94923 0.01022 0.08183 -0.00519 0.07664 2.02586 A19 2.05597 0.02504 0.11942 -0.00289 0.11654 2.17251 A20 2.01084 -0.00474 0.01678 -0.00670 0.01009 2.02092 A21 2.21633 -0.02029 -0.13617 0.00955 -0.12661 2.08972 A22 2.20363 -0.00765 -0.08183 0.00747 -0.07436 2.12927 A23 2.13030 -0.00257 0.00003 -0.00227 -0.00225 2.12805 A24 1.94923 0.01022 0.08183 -0.00519 0.07664 2.02586 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06199 -0.00169 -0.04117 -0.00083 -0.04236 -1.10435 D3 1.03908 -0.00100 -0.02073 -0.00178 -0.02263 1.01645 D4 1.06199 0.00169 0.04117 0.00083 0.04236 1.10435 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04052 0.00069 0.02044 -0.00094 0.01973 -1.02079 D7 -1.03908 0.00100 0.02073 0.00178 0.02263 -1.01645 D8 1.04052 -0.00069 -0.02044 0.00094 -0.01973 1.02079 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.89536 0.00173 -0.06775 0.06914 0.00121 -2.89414 D11 0.25606 0.00150 -0.07384 0.07359 -0.00020 0.25587 D12 -0.75868 0.00300 -0.08896 0.07674 -0.01234 -0.77101 D13 2.39275 0.00277 -0.09506 0.08120 -0.01375 2.37900 D14 1.27482 -0.00297 -0.06617 0.06193 -0.00428 1.27055 D15 -1.85694 -0.00320 -0.07226 0.06639 -0.00569 -1.86263 D16 2.89536 -0.00173 0.06775 -0.06914 -0.00121 2.89414 D17 -0.25606 -0.00150 0.07384 -0.07359 0.00020 -0.25587 D18 0.75868 -0.00300 0.08896 -0.07674 0.01234 0.77101 D19 -2.39275 -0.00277 0.09506 -0.08120 0.01375 -2.37900 D20 -1.27482 0.00297 0.06617 -0.06193 0.00428 -1.27055 D21 1.85694 0.00320 0.07226 -0.06639 0.00569 1.86263 D22 -3.11735 -0.00081 -0.01783 0.00676 -0.01123 -3.12858 D23 0.03290 -0.00108 -0.02527 0.00557 -0.01987 0.01303 D24 0.01310 -0.00040 -0.01059 0.00160 -0.00882 0.00428 D25 -3.11982 -0.00067 -0.01803 0.00041 -0.01746 -3.13729 D26 3.11735 0.00081 0.01783 -0.00676 0.01123 3.12858 D27 -0.03290 0.00108 0.02527 -0.00557 0.01987 -0.01303 D28 -0.01310 0.00040 0.01059 -0.00160 0.00882 -0.00428 D29 3.11982 0.00067 0.01803 -0.00041 0.01746 3.13729 Item Value Threshold Converged? Maximum Force 0.109743 0.000450 NO RMS Force 0.017972 0.000300 NO Maximum Displacement 0.354844 0.001800 NO RMS Displacement 0.114031 0.001200 NO Predicted change in Energy=-2.413215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631108 0.435478 0.089924 2 6 0 0.631108 -0.435478 -0.089924 3 1 0 -0.671134 1.173311 -0.703235 4 1 0 -0.556710 0.978156 1.027288 5 1 0 0.671134 -1.173311 0.703235 6 1 0 0.556710 -0.978156 -1.027288 7 6 0 -1.914198 -0.383966 0.083684 8 6 0 -3.119195 0.122293 -0.048131 9 1 0 -1.792066 -1.445030 0.204935 10 1 0 -3.998095 -0.491894 -0.035267 11 1 0 -3.281694 1.176375 -0.175195 12 6 0 1.914198 0.383966 -0.083684 13 6 0 3.119195 -0.122293 0.048131 14 1 0 1.792066 1.445030 -0.204935 15 1 0 3.998095 0.491894 0.035267 16 1 0 3.281694 -1.176375 0.175195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544052 0.000000 3 H 1.084020 2.158746 0.000000 4 H 1.085673 2.158110 1.745247 0.000000 5 H 2.158746 1.084020 3.047371 2.498284 0.000000 6 H 2.158110 1.085673 2.498284 3.047646 1.745247 7 C 1.522448 2.551739 2.142325 2.142088 2.773238 8 C 2.511518 3.791784 2.743502 2.907810 4.075504 9 H 2.212999 2.641573 2.989476 2.841514 2.527744 10 H 3.494610 4.629869 3.779915 3.890142 4.776130 11 H 2.764927 4.232653 2.663429 2.985095 4.681614 12 C 2.551739 1.522448 2.773238 2.773573 2.142325 13 C 3.791784 2.511518 4.075504 3.960053 2.743502 14 H 2.641573 2.212999 2.527744 2.693157 2.989476 15 H 4.629869 3.494610 4.776130 4.686876 3.779915 16 H 4.232653 2.764927 4.681614 4.483459 2.663429 6 7 8 9 10 6 H 0.000000 7 C 2.773573 0.000000 8 C 3.960053 1.313656 0.000000 9 H 2.693157 1.074930 2.069254 0.000000 10 H 4.686876 2.090078 1.072314 2.415105 0.000000 11 H 4.483459 2.090868 1.074076 3.038956 1.820970 12 C 2.142088 3.908240 5.040316 4.143056 5.977013 13 C 2.907810 5.040316 6.243925 5.088684 7.127369 14 H 2.841514 4.143056 5.088684 4.622385 6.107899 15 H 3.890142 5.977013 7.127369 6.107899 8.056791 16 H 2.985095 5.256764 6.535120 5.080954 7.314925 11 12 13 14 15 11 H 0.000000 12 C 5.256764 0.000000 13 C 6.535120 1.313656 0.000000 14 H 5.080954 1.074930 2.069254 0.000000 15 H 7.314925 2.090078 1.072314 2.415105 0.000000 16 H 6.981136 2.090868 1.074076 3.038956 1.820970 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631108 0.435478 0.089924 2 6 0 0.631108 -0.435478 -0.089924 3 1 0 -0.671134 1.173311 -0.703235 4 1 0 -0.556710 0.978156 1.027288 5 1 0 0.671134 -1.173311 0.703235 6 1 0 0.556710 -0.978156 -1.027288 7 6 0 -1.914198 -0.383966 0.083684 8 6 0 -3.119195 0.122293 -0.048131 9 1 0 -1.792066 -1.445030 0.204935 10 1 0 -3.998095 -0.491894 -0.035267 11 1 0 -3.281694 1.176375 -0.175195 12 6 0 1.914198 0.383966 -0.083684 13 6 0 3.119195 -0.122293 0.048131 14 1 0 1.792066 1.445030 -0.204935 15 1 0 3.998095 0.491894 0.035267 16 1 0 3.281694 -1.176375 0.175195 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7763936 1.2742515 1.2219076 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0982660124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.06D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001084 -0.000441 -0.000922 Ang= -0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001454 0.000440 0.006122 Ang= 0.72 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.686189819 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001031299 -0.000672623 0.000308304 2 6 0.001031299 0.000672623 -0.000308304 3 1 -0.000086495 0.000795769 -0.000688885 4 1 0.000697820 -0.000543767 0.000932220 5 1 0.000086495 -0.000795769 0.000688885 6 1 -0.000697820 0.000543767 -0.000932220 7 6 0.005162808 0.000572371 -0.000043753 8 6 -0.002257689 0.000937090 -0.000867936 9 1 -0.000448073 -0.001132967 0.000918052 10 1 -0.000342352 -0.000799851 0.000133261 11 1 -0.000034466 0.000839173 -0.000240773 12 6 -0.005162808 -0.000572371 0.000043753 13 6 0.002257689 -0.000937090 0.000867936 14 1 0.000448073 0.001132967 -0.000918052 15 1 0.000342352 0.000799851 -0.000133261 16 1 0.000034466 -0.000839173 0.000240773 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162808 RMS 0.001322183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002890764 RMS 0.000817261 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 7 DE= -5.34D-04 DEPred=-2.41D-03 R= 2.21D-01 Trust test= 2.21D-01 RLast= 2.78D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00285 0.00568 0.01419 0.01425 Eigenvalues --- 0.03049 0.03069 0.03069 0.03071 0.04090 Eigenvalues --- 0.04091 0.05460 0.05587 0.09256 0.09684 Eigenvalues --- 0.12803 0.12857 0.15903 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16093 0.21632 0.21960 Eigenvalues --- 0.22000 0.23965 0.27645 0.28519 0.31312 Eigenvalues --- 0.31347 0.31347 0.32164 0.33634 0.33856 Eigenvalues --- 0.33875 0.33875 0.33875 0.39535 0.42432 Eigenvalues --- 0.60481 0.85104 RFO step: Lambda=-5.31253453D-04 EMin= 2.36824125D-03 Quartic linear search produced a step of 0.38727. Iteration 1 RMS(Cart)= 0.06204631 RMS(Int)= 0.00142689 Iteration 2 RMS(Cart)= 0.00202314 RMS(Int)= 0.00002015 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00002012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002012 ClnCor: largest displacement from symmetrization is 4.16D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91784 -0.00131 -0.00595 -0.00709 -0.01304 2.90479 R2 2.04850 0.00105 -0.00294 -0.00125 -0.00419 2.04432 R3 2.05162 0.00058 -0.00197 -0.00056 -0.00253 2.04909 R4 2.87701 -0.00198 0.00635 -0.00194 0.00441 2.88142 R5 2.04850 0.00105 -0.00294 -0.00125 -0.00419 2.04432 R6 2.05162 0.00058 -0.00197 -0.00056 -0.00253 2.04909 R7 2.87701 -0.00198 0.00635 -0.00194 0.00441 2.88142 R8 2.48245 0.00289 -0.00349 -0.00277 -0.00626 2.47619 R9 2.03132 0.00117 -0.00261 -0.00153 -0.00414 2.02719 R10 2.02638 0.00074 -0.00209 -0.00050 -0.00259 2.02379 R11 2.02971 0.00086 -0.00141 -0.00105 -0.00246 2.02725 R12 2.48245 0.00289 -0.00349 -0.00277 -0.00626 2.47619 R13 2.03132 0.00117 -0.00261 -0.00153 -0.00414 2.02719 R14 2.02638 0.00074 -0.00209 -0.00050 -0.00259 2.02379 R15 2.02971 0.00086 -0.00141 -0.00105 -0.00246 2.02725 A1 1.90593 0.00016 0.00346 0.00180 0.00526 1.91119 A2 1.90340 -0.00006 0.00315 0.00116 0.00432 1.90771 A3 1.96586 -0.00117 0.00162 0.00131 0.00294 1.96879 A4 1.86925 0.00013 -0.00240 -0.00028 -0.00276 1.86649 A5 1.90947 0.00044 -0.00268 -0.00065 -0.00337 1.90610 A6 1.90745 0.00055 -0.00328 -0.00341 -0.00671 1.90074 A7 1.90593 0.00016 0.00346 0.00180 0.00526 1.91119 A8 1.90340 -0.00006 0.00315 0.00116 0.00432 1.90771 A9 1.96586 -0.00117 0.00162 0.00131 0.00294 1.96879 A10 1.86925 0.00013 -0.00240 -0.00028 -0.00276 1.86649 A11 1.90947 0.00044 -0.00268 -0.00065 -0.00337 1.90610 A12 1.90745 0.00055 -0.00328 -0.00341 -0.00671 1.90074 A13 2.17251 0.00029 -0.00477 -0.00074 -0.00551 2.16699 A14 2.02092 0.00039 -0.00311 -0.00156 -0.00467 2.01625 A15 2.08972 -0.00068 0.00786 0.00228 0.01014 2.09986 A16 2.12927 -0.00058 0.00539 0.00162 0.00701 2.13629 A17 2.12805 0.00020 -0.00088 -0.00101 -0.00190 2.12615 A18 2.02586 0.00038 -0.00451 -0.00061 -0.00512 2.02074 A19 2.17251 0.00029 -0.00477 -0.00074 -0.00551 2.16699 A20 2.02092 0.00039 -0.00311 -0.00156 -0.00467 2.01625 A21 2.08972 -0.00068 0.00786 0.00228 0.01014 2.09986 A22 2.12927 -0.00058 0.00539 0.00162 0.00701 2.13629 A23 2.12805 0.00020 -0.00088 -0.00101 -0.00190 2.12615 A24 2.02586 0.00038 -0.00451 -0.00061 -0.00512 2.02074 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10435 0.00022 0.00080 0.00133 0.00213 -1.10222 D3 1.01645 0.00010 -0.00010 -0.00132 -0.00142 1.01503 D4 1.10435 -0.00022 -0.00080 -0.00133 -0.00213 1.10222 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02079 -0.00011 -0.00090 -0.00265 -0.00355 -1.02434 D7 -1.01645 -0.00010 0.00010 0.00132 0.00142 -1.01503 D8 1.02079 0.00011 0.00090 0.00265 0.00355 1.02434 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.89414 0.00045 0.02878 0.08315 0.11195 -2.78220 D11 0.25587 0.00048 0.03078 0.08623 0.11700 0.37286 D12 -0.77101 0.00018 0.03239 0.08587 0.11825 -0.65277 D13 2.37900 0.00022 0.03439 0.08895 0.12330 2.50230 D14 1.27055 0.00091 0.02599 0.08320 0.10924 1.37978 D15 -1.86263 0.00095 0.02799 0.08628 0.11429 -1.74834 D16 2.89414 -0.00045 -0.02878 -0.08315 -0.11195 2.78220 D17 -0.25587 -0.00048 -0.03078 -0.08623 -0.11700 -0.37286 D18 0.77101 -0.00018 -0.03239 -0.08587 -0.11825 0.65277 D19 -2.37900 -0.00022 -0.03439 -0.08895 -0.12330 -2.50230 D20 -1.27055 -0.00091 -0.02599 -0.08320 -0.10924 -1.37978 D21 1.86263 -0.00095 -0.02799 -0.08628 -0.11429 1.74834 D22 -3.12858 0.00007 0.00310 0.00459 0.00771 -3.12087 D23 0.01303 0.00014 0.00287 0.00554 0.00843 0.02146 D24 0.00428 0.00004 0.00101 0.00138 0.00236 0.00665 D25 -3.13729 0.00011 0.00077 0.00233 0.00308 -3.13421 D26 3.12858 -0.00007 -0.00310 -0.00459 -0.00771 3.12087 D27 -0.01303 -0.00014 -0.00287 -0.00554 -0.00843 -0.02146 D28 -0.00428 -0.00004 -0.00101 -0.00138 -0.00236 -0.00665 D29 3.13729 -0.00011 -0.00077 -0.00233 -0.00308 3.13421 Item Value Threshold Converged? Maximum Force 0.002891 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.182560 0.001800 NO RMS Displacement 0.062133 0.001200 NO Predicted change in Energy=-3.468648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625433 0.427773 0.128656 2 6 0 0.625433 -0.427773 -0.128656 3 1 0 -0.692977 1.203726 -0.622102 4 1 0 -0.529274 0.923859 1.088046 5 1 0 0.692977 -1.203726 0.622102 6 1 0 0.529274 -0.923859 -1.088046 7 6 0 -1.912333 -0.390030 0.122167 8 6 0 -3.105296 0.116940 -0.069715 9 1 0 -1.793064 -1.440921 0.301541 10 1 0 -3.993131 -0.481630 -0.050113 11 1 0 -3.251830 1.162903 -0.257678 12 6 0 1.912333 0.390030 -0.122167 13 6 0 3.105296 -0.116940 0.069715 14 1 0 1.793064 1.440921 -0.301541 15 1 0 3.993131 0.481630 0.050113 16 1 0 3.251830 -1.162903 0.257678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537151 0.000000 3 H 1.081805 2.154874 0.000000 4 H 1.084333 2.154209 1.740613 0.000000 5 H 2.154874 1.081805 3.043803 2.497522 0.000000 6 H 2.154209 1.084333 2.497522 3.044661 1.740613 7 C 1.524781 2.550411 2.140286 2.138243 2.774829 8 C 2.507127 3.770746 2.702872 2.937247 4.080398 9 H 2.210264 2.657191 3.009562 2.794269 2.517821 10 H 3.492902 4.619546 3.749482 3.907572 4.788831 11 H 2.754566 4.192859 2.584995 3.046380 4.683636 12 C 2.550411 1.524781 2.774829 2.776874 2.140286 13 C 3.770746 2.507127 4.080398 3.915400 2.702872 14 H 2.657191 2.210264 2.517821 2.755278 3.009562 15 H 4.619546 3.492902 4.788831 4.661010 3.749482 16 H 4.192859 2.754566 4.683636 4.397821 2.584995 6 7 8 9 10 6 H 0.000000 7 C 2.776874 0.000000 8 C 3.915400 1.310342 0.000000 9 H 2.755278 1.072740 2.070438 0.000000 10 H 4.661010 2.089926 1.070945 2.425736 0.000000 11 H 4.397821 2.085698 1.072772 3.036548 1.815791 12 C 2.138243 3.911044 5.025329 4.154742 5.969882 13 C 2.937247 5.025329 6.216558 5.079429 7.108799 14 H 2.794269 4.154742 5.079429 4.639939 6.102415 15 H 3.907572 5.969882 7.108799 6.102415 8.044769 16 H 3.046380 5.223436 6.492937 5.052739 7.283429 11 12 13 14 15 11 H 0.000000 12 C 5.223436 0.000000 13 C 6.492937 1.310342 0.000000 14 H 5.052739 1.072740 2.070438 0.000000 15 H 7.283429 2.089926 1.070945 2.425736 0.000000 16 H 6.926223 2.085698 1.072772 3.036548 1.815791 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625433 0.427773 0.128656 2 6 0 0.625433 -0.427773 -0.128656 3 1 0 -0.692977 1.203726 -0.622102 4 1 0 -0.529274 0.923859 1.088046 5 1 0 0.692977 -1.203726 0.622102 6 1 0 0.529274 -0.923859 -1.088046 7 6 0 -1.912333 -0.390030 0.122167 8 6 0 -3.105296 0.116940 -0.069715 9 1 0 -1.793064 -1.440921 0.301541 10 1 0 -3.993131 -0.481630 -0.050113 11 1 0 -3.251830 1.162903 -0.257678 12 6 0 1.912333 0.390030 -0.122167 13 6 0 3.105296 -0.116940 0.069715 14 1 0 1.793064 1.440921 -0.301541 15 1 0 3.993131 0.481630 0.050113 16 1 0 3.251830 -1.162903 0.257678 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4297927 1.2814972 1.2311220 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4517504149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.01D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000668 -0.000611 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686810188 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005221158 -0.000590143 0.001072118 2 6 0.005221158 0.000590143 -0.001072118 3 1 -0.000031406 0.001882207 -0.001833179 4 1 0.001450095 -0.000363265 0.002067675 5 1 0.000031406 -0.001882207 0.001833179 6 1 -0.001450095 0.000363265 -0.002067675 7 6 0.010817166 0.001468573 0.000252531 8 6 -0.005782201 0.002245966 -0.001847416 9 1 -0.001018889 -0.002715925 0.001455918 10 1 -0.000900857 -0.001961573 0.000255369 11 1 -0.000027053 0.001886051 -0.000389331 12 6 -0.010817166 -0.001468573 -0.000252531 13 6 0.005782201 -0.002245966 0.001847416 14 1 0.001018889 0.002715925 -0.001455918 15 1 0.000900857 0.001961573 -0.000255369 16 1 0.000027053 -0.001886051 0.000389331 ------------------------------------------------------------------- Cartesian Forces: Max 0.010817166 RMS 0.003043184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007238912 RMS 0.001769985 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -6.20D-04 DEPred=-3.47D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 1.4270D+00 1.2083D+00 Trust test= 1.79D+00 RLast= 4.03D-01 DXMaxT set to 1.21D+00 ITU= 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00568 0.01431 0.01438 Eigenvalues --- 0.03061 0.03069 0.03069 0.03072 0.04065 Eigenvalues --- 0.04067 0.05436 0.05541 0.09308 0.10131 Eigenvalues --- 0.12826 0.12868 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16046 0.16899 0.21956 0.22000 Eigenvalues --- 0.22350 0.23697 0.27843 0.28519 0.31322 Eigenvalues --- 0.31347 0.31347 0.31995 0.33774 0.33875 Eigenvalues --- 0.33875 0.33875 0.33894 0.38361 0.46136 Eigenvalues --- 0.60481 7.52440 RFO step: Lambda=-1.57709703D-03 EMin= 3.55186453D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10996384 RMS(Int)= 0.03427412 Iteration 2 RMS(Cart)= 0.04281339 RMS(Int)= 0.00068231 Iteration 3 RMS(Cart)= 0.00090747 RMS(Int)= 0.00005440 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00005440 ClnCor: largest displacement from symmetrization is 2.56D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90479 0.00179 0.00000 -0.03577 -0.03577 2.86902 R2 2.04432 0.00262 0.00000 -0.00896 -0.00896 2.03535 R3 2.04909 0.00179 0.00000 -0.00564 -0.00564 2.04346 R4 2.88142 -0.00310 0.00000 0.00560 0.00560 2.88702 R5 2.04432 0.00262 0.00000 -0.00896 -0.00896 2.03535 R6 2.04909 0.00179 0.00000 -0.00564 -0.00564 2.04346 R7 2.88142 -0.00310 0.00000 0.00560 0.00560 2.88702 R8 2.47619 0.00724 0.00000 -0.01391 -0.01391 2.46227 R9 2.02719 0.00279 0.00000 -0.00895 -0.00895 2.01823 R10 2.02379 0.00185 0.00000 -0.00528 -0.00528 2.01851 R11 2.02725 0.00191 0.00000 -0.00522 -0.00522 2.02203 R12 2.47619 0.00724 0.00000 -0.01391 -0.01391 2.46227 R13 2.02719 0.00279 0.00000 -0.00895 -0.00895 2.01823 R14 2.02379 0.00185 0.00000 -0.00528 -0.00528 2.01851 R15 2.02725 0.00191 0.00000 -0.00522 -0.00522 2.02203 A1 1.91119 0.00011 0.00000 0.01280 0.01279 1.92398 A2 1.90771 -0.00036 0.00000 0.00964 0.00964 1.91735 A3 1.96879 -0.00169 0.00000 0.00395 0.00397 1.97276 A4 1.86649 0.00026 0.00000 -0.00353 -0.00372 1.86277 A5 1.90610 0.00071 0.00000 -0.00737 -0.00745 1.89865 A6 1.90074 0.00107 0.00000 -0.01605 -0.01608 1.88466 A7 1.91119 0.00011 0.00000 0.01280 0.01279 1.92398 A8 1.90771 -0.00036 0.00000 0.00964 0.00964 1.91735 A9 1.96879 -0.00169 0.00000 0.00395 0.00397 1.97276 A10 1.86649 0.00026 0.00000 -0.00353 -0.00372 1.86277 A11 1.90610 0.00071 0.00000 -0.00737 -0.00745 1.89865 A12 1.90074 0.00107 0.00000 -0.01605 -0.01608 1.88466 A13 2.16699 0.00129 0.00000 -0.01269 -0.01272 2.15427 A14 2.01625 0.00060 0.00000 -0.00990 -0.00992 2.00633 A15 2.09986 -0.00189 0.00000 0.02243 0.02240 2.12226 A16 2.13629 -0.00139 0.00000 0.01539 0.01539 2.15168 A17 2.12615 0.00046 0.00000 -0.00439 -0.00439 2.12176 A18 2.02074 0.00093 0.00000 -0.01101 -0.01101 2.00974 A19 2.16699 0.00129 0.00000 -0.01269 -0.01272 2.15427 A20 2.01625 0.00060 0.00000 -0.00990 -0.00992 2.00633 A21 2.09986 -0.00189 0.00000 0.02243 0.02240 2.12226 A22 2.13629 -0.00139 0.00000 0.01539 0.01539 2.15168 A23 2.12615 0.00046 0.00000 -0.00439 -0.00439 2.12176 A24 2.02074 0.00093 0.00000 -0.01101 -0.01101 2.00974 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10222 0.00017 0.00000 0.00860 0.00863 -1.09359 D3 1.01503 0.00016 0.00000 -0.00240 -0.00241 1.01262 D4 1.10222 -0.00017 0.00000 -0.00860 -0.00863 1.09359 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02434 -0.00001 0.00000 -0.01100 -0.01104 -1.03538 D7 -1.01503 -0.00016 0.00000 0.00240 0.00241 -1.01262 D8 1.02434 0.00001 0.00000 0.01100 0.01104 1.03538 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.78220 0.00058 0.00000 0.26990 0.26996 -2.51224 D11 0.37286 0.00059 0.00000 0.28373 0.28368 0.65654 D12 -0.65277 0.00009 0.00000 0.28365 0.28364 -0.36913 D13 2.50230 0.00010 0.00000 0.29748 0.29736 2.79965 D14 1.37978 0.00139 0.00000 0.26634 0.26645 1.64623 D15 -1.74834 0.00140 0.00000 0.28017 0.28017 -1.46817 D16 2.78220 -0.00058 0.00000 -0.26990 -0.26996 2.51224 D17 -0.37286 -0.00059 0.00000 -0.28373 -0.28368 -0.65654 D18 0.65277 -0.00009 0.00000 -0.28365 -0.28364 0.36913 D19 -2.50230 -0.00010 0.00000 -0.29748 -0.29736 -2.79965 D20 -1.37978 -0.00139 0.00000 -0.26634 -0.26645 -1.64623 D21 1.74834 -0.00140 0.00000 -0.28017 -0.28017 1.46817 D22 -3.12087 0.00000 0.00000 0.02117 0.02125 -3.09962 D23 0.02146 0.00006 0.00000 0.02473 0.02480 0.04627 D24 0.00665 0.00001 0.00000 0.00647 0.00639 0.01303 D25 -3.13421 0.00007 0.00000 0.01002 0.00994 -3.12426 D26 3.12087 0.00000 0.00000 -0.02117 -0.02125 3.09962 D27 -0.02146 -0.00006 0.00000 -0.02473 -0.02480 -0.04627 D28 -0.00665 -0.00001 0.00000 -0.00647 -0.00639 -0.01303 D29 3.13421 -0.00007 0.00000 -0.01002 -0.00994 3.12426 Item Value Threshold Converged? Maximum Force 0.007239 0.000450 NO RMS Force 0.001770 0.000300 NO Maximum Displacement 0.433373 0.001800 NO RMS Displacement 0.151915 0.001200 NO Predicted change in Energy=-1.539249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603209 0.405394 0.219191 2 6 0 0.603209 -0.405394 -0.219191 3 1 0 -0.726631 1.264313 -0.418845 4 1 0 -0.448529 0.781580 1.221127 5 1 0 0.726631 -1.264313 0.418845 6 1 0 0.448529 -0.781580 -1.221127 7 6 0 -1.900115 -0.402075 0.213528 8 6 0 -3.056054 0.098681 -0.119345 9 1 0 -1.800406 -1.416955 0.530873 10 1 0 -3.967202 -0.457827 -0.086893 11 1 0 -3.153102 1.110971 -0.452167 12 6 0 1.900115 0.402075 -0.213528 13 6 0 3.056054 -0.098681 0.119345 14 1 0 1.800406 1.416955 -0.530873 15 1 0 3.967202 0.457827 0.086893 16 1 0 3.153102 -1.110971 0.452167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518222 0.000000 3 H 1.077063 2.143889 0.000000 4 H 1.081350 2.142330 1.732017 0.000000 5 H 2.143889 1.077063 3.034411 2.492055 0.000000 6 H 2.142330 1.081350 2.492055 3.035258 1.732017 7 C 1.527745 2.540450 2.133966 2.126828 2.772257 8 C 2.495021 3.695167 2.621948 3.010383 4.056612 9 H 2.202586 2.713525 3.040421 2.671626 2.534121 10 H 3.486444 4.572626 3.684733 3.953240 4.789391 11 H 2.729563 4.057525 2.431539 3.197363 4.631734 12 C 2.540450 1.527745 2.772257 2.778199 2.133966 13 C 3.695167 2.495021 4.056612 3.777682 2.621948 14 H 2.713525 2.202586 2.534121 2.920773 3.040421 15 H 4.572626 3.486444 4.789391 4.570556 3.684733 16 H 4.057525 2.729563 4.631734 4.140627 2.431539 6 7 8 9 10 6 H 0.000000 7 C 2.778199 0.000000 8 C 3.777682 1.302979 0.000000 9 H 2.920773 1.068003 2.072821 0.000000 10 H 4.570556 2.089548 1.068150 2.448789 0.000000 11 H 4.140627 2.074231 1.070010 3.030934 1.804802 12 C 2.126828 3.907786 4.966340 4.190091 5.931348 13 C 3.010383 4.966340 6.119949 5.049001 7.035456 14 H 2.671626 4.190091 5.049001 4.703637 6.080891 15 H 3.953240 5.931348 7.035456 6.080891 7.988955 16 H 3.197363 5.108276 6.351653 4.963574 7.170489 11 12 13 14 15 11 H 0.000000 12 C 5.108276 0.000000 13 C 6.351653 1.302979 0.000000 14 H 4.963574 1.068003 2.072821 0.000000 15 H 7.170489 2.089548 1.068150 2.448789 0.000000 16 H 6.747077 2.074231 1.070010 3.030934 1.804802 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603209 0.405394 0.219191 2 6 0 0.603209 -0.405394 -0.219191 3 1 0 -0.726631 1.264313 -0.418845 4 1 0 -0.448529 0.781580 1.221127 5 1 0 0.726631 -1.264313 0.418845 6 1 0 0.448529 -0.781580 -1.221127 7 6 0 -1.900115 -0.402075 0.213528 8 6 0 -3.056054 0.098681 -0.119345 9 1 0 -1.800406 -1.416955 0.530873 10 1 0 -3.967202 -0.457827 -0.086893 11 1 0 -3.153102 1.110971 -0.452167 12 6 0 1.900115 0.402075 -0.213528 13 6 0 3.056054 -0.098681 0.119345 14 1 0 1.800406 1.416955 -0.530873 15 1 0 3.967202 0.457827 0.086893 16 1 0 3.153102 -1.110971 0.452167 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1914407 1.3091014 1.2665032 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6067252901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000226 -0.001720 -0.001741 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687940267 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015867544 -0.000219209 0.004301282 2 6 0.015867544 0.000219209 -0.004301282 3 1 -0.000021437 0.004729924 -0.003985955 4 1 0.003179084 0.000112229 0.004214301 5 1 0.000021437 -0.004729924 0.003985955 6 1 -0.003179084 -0.000112229 -0.004214301 7 6 0.022324496 0.003680483 0.002224680 8 6 -0.013917303 0.004970970 -0.005479873 9 1 -0.002195138 -0.006051403 0.002828033 10 1 -0.002218266 -0.004387338 0.000503660 11 1 0.000020244 0.004102797 -0.000639921 12 6 -0.022324496 -0.003680483 -0.002224680 13 6 0.013917303 -0.004970970 0.005479873 14 1 0.002195138 0.006051403 -0.002828033 15 1 0.002218266 0.004387338 -0.000503660 16 1 -0.000020244 -0.004102797 0.000639921 ------------------------------------------------------------------- Cartesian Forces: Max 0.022324496 RMS 0.007050056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017532546 RMS 0.004224445 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.13D-03 DEPred=-1.54D-03 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 9.76D-01 DXNew= 2.0322D+00 2.9270D+00 Trust test= 7.34D-01 RLast= 9.76D-01 DXMaxT set to 2.03D+00 ITU= 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00237 0.00568 0.00984 0.01457 Eigenvalues --- 0.01638 0.03069 0.03069 0.03073 0.03763 Eigenvalues --- 0.04029 0.04100 0.05382 0.09398 0.09860 Eigenvalues --- 0.10803 0.12858 0.12903 0.15984 0.15996 Eigenvalues --- 0.16000 0.16000 0.16157 0.17387 0.21949 Eigenvalues --- 0.22001 0.22402 0.23761 0.28519 0.29209 Eigenvalues --- 0.31342 0.31347 0.31347 0.32475 0.33865 Eigenvalues --- 0.33875 0.33875 0.33875 0.34224 0.44324 Eigenvalues --- 0.60481 5.40828 RFO step: Lambda=-1.10871462D-03 EMin= 1.08917776D-03 Quartic linear search produced a step of 0.13731. Iteration 1 RMS(Cart)= 0.06191620 RMS(Int)= 0.00072298 Iteration 2 RMS(Cart)= 0.00080710 RMS(Int)= 0.00021760 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00021760 ClnCor: largest displacement from symmetrization is 1.21D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86902 0.01176 -0.00491 -0.08737 -0.09228 2.77674 R2 2.03535 0.00614 -0.00123 0.01169 0.01046 2.04582 R3 2.04346 0.00440 -0.00077 0.00091 0.00013 2.04359 R4 2.88702 -0.00463 0.00077 -0.06786 -0.06709 2.81993 R5 2.03535 0.00614 -0.00123 0.01169 0.01046 2.04582 R6 2.04346 0.00440 -0.00077 0.00091 0.00013 2.04359 R7 2.88702 -0.00463 0.00077 -0.06786 -0.06709 2.81993 R8 2.46227 0.01753 -0.00191 0.01233 0.01042 2.47269 R9 2.01823 0.00639 -0.00123 0.01079 0.00956 2.02779 R10 2.01851 0.00419 -0.00073 0.01030 0.00958 2.02809 R11 2.02203 0.00408 -0.00072 0.00879 0.00808 2.03010 R12 2.46227 0.01753 -0.00191 0.01233 0.01042 2.47269 R13 2.01823 0.00639 -0.00123 0.01079 0.00956 2.02779 R14 2.01851 0.00419 -0.00073 0.01030 0.00958 2.02809 R15 2.02203 0.00408 -0.00072 0.00879 0.00808 2.03010 A1 1.92398 -0.00014 0.00176 0.00720 0.00883 1.93281 A2 1.91735 -0.00114 0.00132 -0.00566 -0.00504 1.91231 A3 1.97276 -0.00225 0.00055 -0.04845 -0.04840 1.92436 A4 1.86277 0.00047 -0.00051 0.04378 0.04313 1.90590 A5 1.89865 0.00116 -0.00102 0.00955 0.00844 1.90709 A6 1.88466 0.00211 -0.00221 -0.00118 -0.00414 1.88052 A7 1.92398 -0.00014 0.00176 0.00720 0.00883 1.93281 A8 1.91735 -0.00114 0.00132 -0.00566 -0.00504 1.91231 A9 1.97276 -0.00225 0.00055 -0.04845 -0.04840 1.92436 A10 1.86277 0.00047 -0.00051 0.04378 0.04313 1.90590 A11 1.89865 0.00116 -0.00102 0.00955 0.00844 1.90709 A12 1.88466 0.00211 -0.00221 -0.00118 -0.00414 1.88052 A13 2.15427 0.00413 -0.00175 -0.00034 -0.00213 2.15214 A14 2.00633 0.00057 -0.00136 0.01718 0.01577 2.02209 A15 2.12226 -0.00469 0.00308 -0.01721 -0.01418 2.10808 A16 2.15168 -0.00313 0.00211 -0.01432 -0.01231 2.13937 A17 2.12176 0.00108 -0.00060 0.00157 0.00086 2.12263 A18 2.00974 0.00206 -0.00151 0.01266 0.01105 2.02078 A19 2.15427 0.00413 -0.00175 -0.00034 -0.00213 2.15214 A20 2.00633 0.00057 -0.00136 0.01718 0.01577 2.02209 A21 2.12226 -0.00469 0.00308 -0.01721 -0.01418 2.10808 A22 2.15168 -0.00313 0.00211 -0.01432 -0.01231 2.13937 A23 2.12176 0.00108 -0.00060 0.00157 0.00086 2.12263 A24 2.00974 0.00206 -0.00151 0.01266 0.01105 2.02078 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09359 -0.00020 0.00119 0.05438 0.05545 -1.03814 D3 1.01262 0.00018 -0.00033 0.01630 0.01612 1.02874 D4 1.09359 0.00020 -0.00119 -0.05438 -0.05545 1.03814 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.03538 0.00038 -0.00152 -0.03807 -0.03933 -1.07471 D7 -1.01262 -0.00018 0.00033 -0.01630 -0.01612 -1.02874 D8 1.03538 -0.00038 0.00152 0.03807 0.03933 1.07471 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.51224 0.00068 0.03707 -0.02142 0.01573 -2.49651 D11 0.65654 0.00042 0.03895 -0.00595 0.03319 0.68973 D12 -0.36913 -0.00019 0.03895 -0.03815 0.00075 -0.36838 D13 2.79965 -0.00045 0.04083 -0.02268 0.01820 2.81786 D14 1.64623 0.00209 0.03659 0.01778 0.05418 1.70041 D15 -1.46817 0.00183 0.03847 0.03325 0.07163 -1.39654 D16 2.51224 -0.00068 -0.03707 0.02142 -0.01573 2.49651 D17 -0.65654 -0.00042 -0.03895 0.00595 -0.03319 -0.68973 D18 0.36913 0.00019 -0.03895 0.03815 -0.00075 0.36838 D19 -2.79965 0.00045 -0.04083 0.02268 -0.01820 -2.81786 D20 -1.64623 -0.00209 -0.03659 -0.01778 -0.05418 -1.70041 D21 1.46817 -0.00183 -0.03847 -0.03325 -0.07163 1.39654 D22 -3.09962 -0.00060 0.00292 0.02573 0.02857 -3.07105 D23 0.04627 -0.00070 0.00341 0.05263 0.05596 0.10223 D24 0.01303 -0.00023 0.00088 0.00980 0.01075 0.02379 D25 -3.12426 -0.00034 0.00137 0.03670 0.03814 -3.08613 D26 3.09962 0.00060 -0.00292 -0.02573 -0.02857 3.07105 D27 -0.04627 0.00070 -0.00341 -0.05263 -0.05596 -0.10223 D28 -0.01303 0.00023 -0.00088 -0.00980 -0.01075 -0.02379 D29 3.12426 0.00034 -0.00137 -0.03670 -0.03814 3.08613 Item Value Threshold Converged? Maximum Force 0.017533 0.000450 NO RMS Force 0.004224 0.000300 NO Maximum Displacement 0.143874 0.001800 NO RMS Displacement 0.061994 0.001200 NO Predicted change in Energy=-6.181361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565841 0.410468 0.226087 2 6 0 0.565841 -0.410468 -0.226087 3 1 0 -0.688587 1.277864 -0.409979 4 1 0 -0.393436 0.736458 1.242689 5 1 0 0.688587 -1.277864 0.409979 6 1 0 0.393436 -0.736458 -1.242689 7 6 0 -1.823981 -0.391840 0.212903 8 6 0 -2.987748 0.102199 -0.124331 9 1 0 -1.733689 -1.409278 0.541728 10 1 0 -3.895406 -0.467821 -0.069268 11 1 0 -3.086538 1.102685 -0.502951 12 6 0 1.823981 0.391840 -0.212903 13 6 0 2.987748 -0.102199 0.124331 14 1 0 1.733689 1.409278 -0.541728 15 1 0 3.895406 0.467821 0.069268 16 1 0 3.086538 -1.102685 0.502951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469389 0.000000 3 H 1.082600 2.111368 0.000000 4 H 1.081421 2.095938 1.763957 0.000000 5 H 2.111368 1.082600 3.016734 2.433450 0.000000 6 H 2.095938 1.081421 2.433450 2.994287 1.763957 7 C 1.492242 2.429878 2.113058 2.092839 2.671493 8 C 2.466467 3.591821 2.598062 3.000247 3.963016 9 H 2.185172 2.622022 3.036235 2.625226 2.429413 10 H 3.456100 4.464371 3.667041 3.928780 4.679620 11 H 2.713774 3.963100 2.406138 3.230197 4.555439 12 C 2.429878 1.492242 2.671493 2.674780 2.113058 13 C 3.591821 2.466467 3.963016 3.658754 2.598062 14 H 2.622022 2.185172 2.429413 2.856833 3.036235 15 H 4.464371 3.456100 4.679620 4.454576 3.667041 16 H 3.963100 2.713774 4.555439 4.004982 2.406138 6 7 8 9 10 6 H 0.000000 7 C 2.674780 0.000000 8 C 3.658754 1.308494 0.000000 9 H 2.856833 1.073061 2.073852 0.000000 10 H 4.454576 2.091936 1.073218 2.435709 0.000000 11 H 4.004982 2.083291 1.074284 3.038341 1.819021 12 C 2.092839 3.755408 4.821252 4.058388 5.785416 13 C 3.000247 4.821252 5.984160 4.916772 6.895576 14 H 2.625226 4.058388 4.916772 4.597918 5.952599 15 H 3.928780 5.785416 6.895576 5.952599 7.848017 16 H 3.230197 4.970173 6.224321 4.830123 7.034062 11 12 13 14 15 11 H 0.000000 12 C 4.970173 0.000000 13 C 6.224321 1.308494 0.000000 14 H 4.830123 1.073061 2.073852 0.000000 15 H 7.034062 2.091936 1.073218 2.435709 0.000000 16 H 6.631919 2.083291 1.074284 3.038341 1.819021 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565841 0.410468 0.226087 2 6 0 0.565841 -0.410468 -0.226087 3 1 0 -0.688587 1.277864 -0.409979 4 1 0 -0.393436 0.736458 1.242689 5 1 0 0.688587 -1.277864 0.409979 6 1 0 0.393436 -0.736458 -1.242689 7 6 0 -1.823981 -0.391840 0.212903 8 6 0 -2.987748 0.102199 -0.124331 9 1 0 -1.733689 -1.409278 0.541728 10 1 0 -3.895406 -0.467821 -0.069268 11 1 0 -3.086538 1.102685 -0.502951 12 6 0 1.823981 0.391840 -0.212903 13 6 0 2.987748 -0.102199 0.124331 14 1 0 1.733689 1.409278 -0.541728 15 1 0 3.895406 0.467821 0.069268 16 1 0 3.086538 -1.102685 0.502951 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1029253 1.3812364 1.3354348 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9725958212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000095 0.000537 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.683685143 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029893853 0.008960597 0.009879250 2 6 0.029893853 -0.008960597 -0.009879250 3 1 0.000776102 0.003382783 0.001922936 4 1 0.002409525 0.005128624 0.002876581 5 1 -0.000776102 -0.003382783 -0.001922936 6 1 -0.002409525 -0.005128624 -0.002876581 7 6 -0.008436362 0.001763294 0.004634413 8 6 -0.012240923 -0.000963497 -0.006626157 9 1 -0.001560854 -0.002047020 0.002787134 10 1 0.000251265 -0.001302595 -0.001221809 11 1 -0.000446382 0.001531718 0.002663453 12 6 0.008436362 -0.001763294 -0.004634413 13 6 0.012240923 0.000963497 0.006626157 14 1 0.001560854 0.002047020 -0.002787134 15 1 -0.000251265 0.001302595 0.001221809 16 1 0.000446382 -0.001531718 -0.002663453 ------------------------------------------------------------------- Cartesian Forces: Max 0.029893853 RMS 0.007760427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052245565 RMS 0.008268707 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 4.26D-03 DEPred=-6.18D-04 R=-6.88D+00 Trust test=-6.88D+00 RLast= 2.63D-01 DXMaxT set to 1.02D+00 ITU= -1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00237 0.00568 0.01436 0.01450 Eigenvalues --- 0.03069 0.03071 0.03072 0.03113 0.04399 Eigenvalues --- 0.04400 0.05497 0.05828 0.08912 0.09656 Eigenvalues --- 0.12506 0.12542 0.15884 0.15990 0.16000 Eigenvalues --- 0.16000 0.16001 0.16397 0.21988 0.22002 Eigenvalues --- 0.22019 0.23735 0.28519 0.28603 0.31324 Eigenvalues --- 0.31347 0.31347 0.32364 0.33863 0.33875 Eigenvalues --- 0.33875 0.33875 0.34192 0.37814 0.46193 Eigenvalues --- 0.60481 4.32421 RFO step: Lambda=-6.90939849D-04 EMin= 1.01572026D-03 Quartic linear search produced a step of -0.88611. Iteration 1 RMS(Cart)= 0.06623721 RMS(Int)= 0.00141690 Iteration 2 RMS(Cart)= 0.00214896 RMS(Int)= 0.00008342 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00008340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008340 ClnCor: largest displacement from symmetrization is 5.24D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77674 0.05225 0.08177 -0.01296 0.06881 2.84556 R2 2.04582 0.00149 -0.00927 -0.00365 -0.01293 2.03289 R3 2.04359 0.00463 -0.00012 -0.00358 -0.00369 2.03990 R4 2.81993 0.01944 0.05945 0.00091 0.06036 2.88029 R5 2.04582 0.00149 -0.00927 -0.00365 -0.01293 2.03289 R6 2.04359 0.00463 -0.00012 -0.00358 -0.00369 2.03990 R7 2.81993 0.01944 0.05945 0.00091 0.06036 2.88029 R8 2.47269 0.01212 -0.00923 -0.00298 -0.01222 2.46048 R9 2.02779 0.00266 -0.00847 -0.00259 -0.01106 2.01673 R10 2.02809 0.00042 -0.00849 -0.00282 -0.01131 2.01678 R11 2.03010 0.00053 -0.00716 -0.00202 -0.00918 2.02092 R12 2.47269 0.01212 -0.00923 -0.00298 -0.01222 2.46048 R13 2.02779 0.00266 -0.00847 -0.00259 -0.01106 2.01673 R14 2.02809 0.00042 -0.00849 -0.00282 -0.01131 2.01678 R15 2.03010 0.00053 -0.00716 -0.00202 -0.00918 2.02092 A1 1.93281 -0.00376 -0.00782 0.00417 -0.00365 1.92915 A2 1.91231 -0.00305 0.00447 0.00148 0.00616 1.91847 A3 1.92436 0.01312 0.04289 0.00184 0.04475 1.96911 A4 1.90590 -0.00047 -0.03822 -0.00169 -0.03992 1.86599 A5 1.90709 -0.00375 -0.00748 -0.00072 -0.00836 1.89874 A6 1.88052 -0.00215 0.00367 -0.00538 -0.00167 1.87885 A7 1.93281 -0.00376 -0.00782 0.00417 -0.00365 1.92915 A8 1.91231 -0.00305 0.00447 0.00148 0.00616 1.91847 A9 1.92436 0.01312 0.04289 0.00184 0.04475 1.96911 A10 1.90590 -0.00047 -0.03822 -0.00169 -0.03992 1.86599 A11 1.90709 -0.00375 -0.00748 -0.00072 -0.00836 1.89874 A12 1.88052 -0.00215 0.00367 -0.00538 -0.00167 1.87885 A13 2.15214 0.00840 0.00189 -0.00085 0.00095 2.15309 A14 2.02209 -0.00272 -0.01397 -0.00538 -0.01944 2.00265 A15 2.10808 -0.00564 0.01256 0.00679 0.01926 2.12734 A16 2.13937 -0.00100 0.01090 0.00521 0.01611 2.15549 A17 2.12263 0.00053 -0.00077 -0.00077 -0.00153 2.12109 A18 2.02078 0.00050 -0.00979 -0.00441 -0.01420 2.00659 A19 2.15214 0.00840 0.00189 -0.00085 0.00095 2.15309 A20 2.02209 -0.00272 -0.01397 -0.00538 -0.01944 2.00265 A21 2.10808 -0.00564 0.01256 0.00679 0.01926 2.12734 A22 2.13937 -0.00100 0.01090 0.00521 0.01611 2.15549 A23 2.12263 0.00053 -0.00077 -0.00077 -0.00153 2.12109 A24 2.02078 0.00050 -0.00979 -0.00441 -0.01420 2.00659 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03814 -0.00495 -0.04914 0.00151 -0.04772 -1.08586 D3 1.02874 -0.00152 -0.01428 -0.00307 -0.01744 1.01130 D4 1.03814 0.00495 0.04914 -0.00151 0.04772 1.08586 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.07471 0.00343 0.03485 -0.00457 0.03028 -1.04443 D7 -1.02874 0.00152 0.01428 0.00307 0.01744 -1.01130 D8 1.07471 -0.00343 -0.03485 0.00457 -0.03028 1.04443 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.49651 0.00169 -0.01394 0.13805 0.12397 -2.37254 D11 0.68973 0.00075 -0.02941 0.12366 0.09428 0.78400 D12 -0.36838 0.00297 -0.00066 0.14395 0.14316 -0.22522 D13 2.81786 0.00204 -0.01613 0.12957 0.11347 2.93132 D14 1.70041 -0.00089 -0.04801 0.13845 0.09047 1.79089 D15 -1.39654 -0.00183 -0.06347 0.12407 0.06078 -1.33576 D16 2.49651 -0.00169 0.01394 -0.13805 -0.12397 2.37254 D17 -0.68973 -0.00075 0.02941 -0.12366 -0.09428 -0.78400 D18 0.36838 -0.00297 0.00066 -0.14395 -0.14316 0.22522 D19 -2.81786 -0.00204 0.01613 -0.12957 -0.11347 -2.93132 D20 -1.70041 0.00089 0.04801 -0.13845 -0.09047 -1.79089 D21 1.39654 0.00183 0.06347 -0.12407 -0.06078 1.33576 D22 -3.07105 -0.00190 -0.02532 -0.01392 -0.03935 -3.11039 D23 0.10223 -0.00317 -0.04958 -0.01517 -0.06487 0.03736 D24 0.02379 -0.00083 -0.00953 0.00084 -0.00858 0.01521 D25 -3.08613 -0.00210 -0.03379 -0.00042 -0.03410 -3.12023 D26 3.07105 0.00190 0.02532 0.01392 0.03935 3.11039 D27 -0.10223 0.00317 0.04958 0.01517 0.06487 -0.03736 D28 -0.02379 0.00083 0.00953 -0.00084 0.00858 -0.01521 D29 3.08613 0.00210 0.03379 0.00042 0.03410 3.12023 Item Value Threshold Converged? Maximum Force 0.052246 0.000450 NO RMS Force 0.008269 0.000300 NO Maximum Displacement 0.185247 0.001800 NO RMS Displacement 0.065733 0.001200 NO Predicted change in Energy=-5.990325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584214 0.396346 0.261657 2 6 0 0.584214 -0.396346 -0.261657 3 1 0 -0.725180 1.289774 -0.320729 4 1 0 -0.390915 0.710096 1.276272 5 1 0 0.725180 -1.289774 0.320729 6 1 0 0.390915 -0.710096 -1.276272 7 6 0 -1.884614 -0.398699 0.263576 8 6 0 -3.022098 0.088103 -0.141929 9 1 0 -1.799253 -1.393755 0.639756 10 1 0 -3.939065 -0.457316 -0.115882 11 1 0 -3.097547 1.079469 -0.535850 12 6 0 1.884614 0.398699 -0.263576 13 6 0 3.022098 -0.088103 0.141929 14 1 0 1.799253 1.393755 -0.639756 15 1 0 3.939065 0.457316 0.115882 16 1 0 3.097547 -1.079469 0.535850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505804 0.000000 3 H 1.075760 2.135651 0.000000 4 H 1.079466 2.130802 1.731524 0.000000 5 H 2.135651 1.075760 3.028049 2.481574 0.000000 6 H 2.130802 1.079466 2.481574 3.023853 1.731524 7 C 1.524185 2.524082 2.129939 2.118046 2.758316 8 C 2.490215 3.640675 2.598426 3.053079 4.019289 9 H 2.196302 2.736474 3.045898 2.610509 2.546636 10 H 3.482283 4.526039 3.663788 3.986266 4.758025 11 H 2.723879 3.976000 2.391365 3.278121 4.578240 12 C 2.524082 1.524185 2.758316 2.765164 2.129939 13 C 3.640675 2.490215 4.019289 3.684089 2.598426 14 H 2.736474 2.196302 2.546636 2.989213 3.045898 15 H 4.526039 3.482283 4.758025 4.489892 3.663788 16 H 3.976000 2.723879 4.578240 3.990004 2.391365 6 7 8 9 10 6 H 0.000000 7 C 2.765164 0.000000 8 C 3.684089 1.302029 0.000000 9 H 2.989213 1.067209 2.074194 0.000000 10 H 4.489892 2.090022 1.067234 2.454935 0.000000 11 H 3.990004 2.072503 1.069427 3.030587 1.801731 12 C 2.118046 3.888549 4.918037 4.195209 5.888108 13 C 3.053079 4.918037 6.053423 5.019760 6.975713 14 H 2.610509 4.195209 5.019760 4.728279 6.052207 15 H 3.986266 5.888108 6.975713 6.052207 7.934431 16 H 3.278121 5.035823 6.266790 4.907975 7.094063 11 12 13 14 15 11 H 0.000000 12 C 5.035823 0.000000 13 C 6.266790 1.302029 0.000000 14 H 4.907975 1.067209 2.074194 0.000000 15 H 7.094063 2.090022 1.067234 2.454935 0.000000 16 H 6.647461 2.072503 1.069427 3.030587 1.801731 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584214 0.396346 0.261657 2 6 0 0.584214 -0.396346 -0.261657 3 1 0 -0.725180 1.289774 -0.320729 4 1 0 -0.390915 0.710096 1.276272 5 1 0 0.725180 -1.289774 0.320729 6 1 0 0.390915 -0.710096 -1.276272 7 6 0 -1.884614 -0.398699 0.263576 8 6 0 -3.022098 0.088103 -0.141929 9 1 0 -1.799253 -1.393755 0.639756 10 1 0 -3.939065 -0.457316 -0.115882 11 1 0 -3.097547 1.079469 -0.535850 12 6 0 1.884614 0.398699 -0.263576 13 6 0 3.022098 -0.088103 0.141929 14 1 0 1.799253 1.393755 -0.639756 15 1 0 3.939065 0.457316 0.115882 16 1 0 3.097547 -1.079469 0.535850 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4370523 1.3316762 1.2943859 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4701881949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.99D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001133 -0.001271 -0.000575 Ang= 0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000901 -0.001067 -0.001099 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RHF) = -231.688419748 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021120561 0.001713818 0.007787362 2 6 0.021120561 -0.001713818 -0.007787362 3 1 -0.000126823 0.005777712 -0.004122717 4 1 0.003924138 0.001097566 0.005267572 5 1 0.000126823 -0.005777712 0.004122717 6 1 -0.003924138 -0.001097566 -0.005267572 7 6 0.022145221 0.003714279 0.001682953 8 6 -0.014802033 0.005126164 -0.006498202 9 1 -0.002672648 -0.006537979 0.003325205 10 1 -0.002800224 -0.004987663 0.000937631 11 1 0.000198057 0.004506909 -0.000903176 12 6 -0.022145221 -0.003714279 -0.001682953 13 6 0.014802033 -0.005126164 0.006498202 14 1 0.002672648 0.006537979 -0.003325205 15 1 0.002800224 0.004987663 -0.000937631 16 1 -0.000198057 -0.004506909 0.000903176 ------------------------------------------------------------------- Cartesian Forces: Max 0.022145221 RMS 0.007944487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019915892 RMS 0.004972160 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 DE= -4.79D-04 DEPred=-5.99D-04 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 1.7088D+00 1.4270D+00 Trust test= 8.00D-01 RLast= 4.76D-01 DXMaxT set to 1.43D+00 ITU= 1 -1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00237 0.00568 0.01463 0.01505 Eigenvalues --- 0.03016 0.03069 0.03069 0.03081 0.04054 Eigenvalues --- 0.04084 0.05379 0.05673 0.09375 0.09759 Eigenvalues --- 0.12833 0.12880 0.15536 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16163 0.21139 0.21951 Eigenvalues --- 0.22000 0.23971 0.28192 0.28519 0.31320 Eigenvalues --- 0.31347 0.31347 0.32344 0.33852 0.33875 Eigenvalues --- 0.33875 0.33875 0.34118 0.35165 0.47297 Eigenvalues --- 0.60481 2.36838 RFO step: Lambda=-9.91074838D-04 EMin= 1.67082947D-03 Quartic linear search produced a step of 0.31016. Iteration 1 RMS(Cart)= 0.03176813 RMS(Int)= 0.00034996 Iteration 2 RMS(Cart)= 0.00052568 RMS(Int)= 0.00001387 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001387 ClnCor: largest displacement from symmetrization is 4.16D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84556 0.01992 -0.00728 0.00268 -0.00460 2.84096 R2 2.03289 0.00705 -0.00076 0.00300 0.00223 2.03512 R3 2.03990 0.00597 -0.00110 0.00126 0.00016 2.04005 R4 2.88029 -0.00272 -0.00209 -0.00937 -0.01146 2.86883 R5 2.03289 0.00705 -0.00076 0.00300 0.00223 2.03512 R6 2.03990 0.00597 -0.00110 0.00126 0.00016 2.04005 R7 2.88029 -0.00272 -0.00209 -0.00937 -0.01146 2.86883 R8 2.46048 0.01895 -0.00056 0.00556 0.00500 2.46548 R9 2.01673 0.00705 -0.00047 0.00390 0.00344 2.02017 R10 2.01678 0.00498 -0.00054 0.00170 0.00117 2.01795 R11 2.02092 0.00450 -0.00034 0.00207 0.00173 2.02265 R12 2.46048 0.01895 -0.00056 0.00556 0.00500 2.46548 R13 2.01673 0.00705 -0.00047 0.00390 0.00344 2.02017 R14 2.01678 0.00498 -0.00054 0.00170 0.00117 2.01795 R15 2.02092 0.00450 -0.00034 0.00207 0.00173 2.02265 A1 1.92915 -0.00030 0.00161 -0.00268 -0.00107 1.92808 A2 1.91847 -0.00140 0.00035 -0.00394 -0.00359 1.91488 A3 1.96911 -0.00172 -0.00113 -0.00843 -0.00957 1.95954 A4 1.86599 0.00028 0.00100 0.00308 0.00405 1.87004 A5 1.89874 0.00092 0.00003 0.00436 0.00436 1.90309 A6 1.87885 0.00240 -0.00180 0.00855 0.00672 1.88557 A7 1.92915 -0.00030 0.00161 -0.00268 -0.00107 1.92808 A8 1.91847 -0.00140 0.00035 -0.00394 -0.00359 1.91488 A9 1.96911 -0.00172 -0.00113 -0.00843 -0.00957 1.95954 A10 1.86599 0.00028 0.00100 0.00308 0.00405 1.87004 A11 1.89874 0.00092 0.00003 0.00436 0.00436 1.90309 A12 1.87885 0.00240 -0.00180 0.00855 0.00672 1.88557 A13 2.15309 0.00496 -0.00037 0.00718 0.00679 2.15988 A14 2.00265 0.00057 -0.00114 0.00205 0.00089 2.00354 A15 2.12734 -0.00553 0.00158 -0.00916 -0.00760 2.11974 A16 2.15549 -0.00352 0.00118 -0.00564 -0.00446 2.15103 A17 2.12109 0.00110 -0.00021 0.00174 0.00153 2.12263 A18 2.00659 0.00242 -0.00098 0.00392 0.00294 2.00953 A19 2.15309 0.00496 -0.00037 0.00718 0.00679 2.15988 A20 2.00265 0.00057 -0.00114 0.00205 0.00089 2.00354 A21 2.12734 -0.00553 0.00158 -0.00916 -0.00760 2.11974 A22 2.15549 -0.00352 0.00118 -0.00564 -0.00446 2.15103 A23 2.12109 0.00110 -0.00021 0.00174 0.00153 2.12263 A24 2.00659 0.00242 -0.00098 0.00392 0.00294 2.00953 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08586 -0.00070 0.00240 -0.00027 0.00212 -1.08374 D3 1.01130 0.00024 -0.00041 0.00227 0.00186 1.01316 D4 1.08586 0.00070 -0.00240 0.00027 -0.00212 1.08374 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04443 0.00094 -0.00281 0.00254 -0.00026 -1.04470 D7 -1.01130 -0.00024 0.00041 -0.00227 -0.00186 -1.01316 D8 1.04443 -0.00094 0.00281 -0.00254 0.00026 1.04470 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.37254 0.00052 0.04333 0.01703 0.06036 -2.31218 D11 0.78400 0.00047 0.03953 0.01171 0.05123 0.83524 D12 -0.22522 -0.00037 0.04464 0.01102 0.05564 -0.16958 D13 2.93132 -0.00042 0.04084 0.00570 0.04651 2.97784 D14 1.79089 0.00170 0.04487 0.02140 0.06630 1.85718 D15 -1.33576 0.00165 0.04107 0.01609 0.05717 -1.27859 D16 2.37254 -0.00052 -0.04333 -0.01703 -0.06036 2.31218 D17 -0.78400 -0.00047 -0.03953 -0.01171 -0.05123 -0.83524 D18 0.22522 0.00037 -0.04464 -0.01102 -0.05564 0.16958 D19 -2.93132 0.00042 -0.04084 -0.00570 -0.04651 -2.97784 D20 -1.79089 -0.00170 -0.04487 -0.02140 -0.06630 -1.85718 D21 1.33576 -0.00165 -0.04107 -0.01609 -0.05717 1.27859 D22 -3.11039 -0.00037 -0.00334 -0.01209 -0.01543 -3.12582 D23 0.03736 -0.00067 -0.00276 -0.01689 -0.01964 0.01771 D24 0.01521 -0.00025 0.00067 -0.00630 -0.00563 0.00958 D25 -3.12023 -0.00056 0.00125 -0.01109 -0.00985 -3.13007 D26 3.11039 0.00037 0.00334 0.01209 0.01543 3.12582 D27 -0.03736 0.00067 0.00276 0.01689 0.01964 -0.01771 D28 -0.01521 0.00025 -0.00067 0.00630 0.00563 -0.00958 D29 3.12023 0.00056 -0.00125 0.01109 0.00985 3.13007 Item Value Threshold Converged? Maximum Force 0.019916 0.000450 NO RMS Force 0.004972 0.000300 NO Maximum Displacement 0.078295 0.001800 NO RMS Displacement 0.031850 0.001200 NO Predicted change in Energy=-5.376248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573164 0.397635 0.279999 2 6 0 0.573164 -0.397635 -0.279999 3 1 0 -0.712984 1.304774 -0.283339 4 1 0 -0.354271 0.685270 1.297241 5 1 0 0.712984 -1.304774 0.283339 6 1 0 0.354271 -0.685270 -1.297241 7 6 0 -1.871812 -0.388621 0.282967 8 6 0 -3.006529 0.084312 -0.153985 9 1 0 -1.796084 -1.377816 0.681188 10 1 0 -3.918357 -0.471137 -0.135218 11 1 0 -3.083240 1.070536 -0.562776 12 6 0 1.871812 0.388621 -0.282967 13 6 0 3.006529 -0.084312 0.153985 14 1 0 1.796084 1.377816 -0.681188 15 1 0 3.918357 0.471137 0.135218 16 1 0 3.083240 -1.070536 0.562776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503369 0.000000 3 H 1.076941 2.133632 0.000000 4 H 1.079550 2.126147 1.735135 0.000000 5 H 2.133632 1.076941 3.027252 2.475339 0.000000 6 H 2.126147 1.079550 2.475339 3.018567 1.735135 7 C 1.518122 2.508968 2.128655 2.117764 2.742355 8 C 2.491542 3.614188 2.601270 3.082479 3.994445 9 H 2.192877 2.738242 3.049542 2.591268 2.541465 10 H 3.481018 4.494454 3.667453 4.011474 4.724348 11 H 2.731950 3.950288 2.398138 3.324961 4.557338 12 C 2.508968 1.518122 2.742355 2.745998 2.128655 13 C 3.614188 2.491542 3.994445 3.632392 2.601270 14 H 2.738242 2.192877 2.541465 3.002970 3.049542 15 H 4.494454 3.481018 4.724348 4.433001 3.667453 16 H 3.950288 2.731950 4.557338 3.929221 2.398138 6 7 8 9 10 6 H 0.000000 7 C 2.745998 0.000000 8 C 3.632392 1.304674 0.000000 9 H 3.002970 1.069029 2.073767 0.000000 10 H 4.433001 2.090462 1.067851 2.447984 0.000000 11 H 3.929221 2.076530 1.070342 3.032926 1.804711 12 C 2.117764 3.865115 4.889525 4.183701 5.855516 13 C 3.082479 4.889525 6.023300 5.001619 6.941708 14 H 2.591268 4.183701 5.001619 4.727922 6.030883 15 H 4.011474 5.855516 6.941708 6.030883 7.897791 16 H 3.324961 5.009576 6.239608 4.890424 7.061787 11 12 13 14 15 11 H 0.000000 12 C 5.009576 0.000000 13 C 6.239608 1.304674 0.000000 14 H 4.890424 1.069029 2.073767 0.000000 15 H 7.061787 2.090462 1.067851 2.447984 0.000000 16 H 6.623937 2.076530 1.070342 3.032926 1.804711 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573164 0.397635 0.279999 2 6 0 0.573164 -0.397635 -0.279999 3 1 0 -0.712984 1.304774 -0.283339 4 1 0 -0.354271 0.685270 1.297241 5 1 0 0.712984 -1.304774 0.283339 6 1 0 0.354271 -0.685270 -1.297241 7 6 0 -1.871812 -0.388621 0.282967 8 6 0 -3.006529 0.084312 -0.153985 9 1 0 -1.796084 -1.377816 0.681188 10 1 0 -3.918357 -0.471137 -0.135218 11 1 0 -3.083240 1.070536 -0.562776 12 6 0 1.871812 0.388621 -0.282967 13 6 0 3.006529 -0.084312 0.153985 14 1 0 1.796084 1.377816 -0.681188 15 1 0 3.918357 0.471137 0.135218 16 1 0 3.083240 -1.070536 0.562776 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0776692 1.3443012 1.3096623 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8565055172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.10D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001110 -0.000327 0.000193 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689315291 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020944527 0.003342865 0.008584738 2 6 0.020944527 -0.003342865 -0.008584738 3 1 -0.000225422 0.005204583 -0.003245883 4 1 0.003458924 0.001345011 0.005088227 5 1 0.000225422 -0.005204583 0.003245883 6 1 -0.003458924 -0.001345011 -0.005088227 7 6 0.015831604 0.002813485 0.001392369 8 6 -0.011779859 0.004222811 -0.005348196 9 1 -0.002318968 -0.005353614 0.002698672 10 1 -0.002581294 -0.004313190 0.001046372 11 1 0.000357723 0.003585226 -0.001112767 12 6 -0.015831604 -0.002813485 -0.001392369 13 6 0.011779859 -0.004222811 0.005348196 14 1 0.002318968 0.005353614 -0.002698672 15 1 0.002581294 0.004313190 -0.001046372 16 1 -0.000357723 -0.003585226 0.001112767 ------------------------------------------------------------------- Cartesian Forces: Max 0.020944527 RMS 0.006857116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023008079 RMS 0.004533211 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.96D-04 DEPred=-5.38D-04 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.3999D+00 6.0689D-01 Trust test= 1.67D+00 RLast= 2.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 -1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00568 0.01455 0.01505 Eigenvalues --- 0.03047 0.03069 0.03069 0.03216 0.04118 Eigenvalues --- 0.04141 0.05410 0.05752 0.08765 0.09268 Eigenvalues --- 0.12770 0.12783 0.14541 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16100 0.20933 0.21950 Eigenvalues --- 0.22000 0.23575 0.27323 0.28519 0.31308 Eigenvalues --- 0.31347 0.31347 0.32213 0.33864 0.33875 Eigenvalues --- 0.33875 0.33875 0.34123 0.35850 0.57539 Eigenvalues --- 0.60481 0.89081 RFO step: Lambda=-1.69896807D-03 EMin= 1.28068869D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07251218 RMS(Int)= 0.00202782 Iteration 2 RMS(Cart)= 0.00296021 RMS(Int)= 0.00012873 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00012871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012871 ClnCor: largest displacement from symmetrization is 3.62D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84096 0.02301 -0.00920 0.03988 0.03067 2.87163 R2 2.03512 0.00611 0.00446 0.00551 0.00997 2.04510 R3 2.04005 0.00585 0.00032 0.00641 0.00673 2.04678 R4 2.86883 -0.00008 -0.02291 0.00004 -0.02288 2.84596 R5 2.03512 0.00611 0.00446 0.00551 0.00997 2.04510 R6 2.04005 0.00585 0.00032 0.00641 0.00673 2.04678 R7 2.86883 -0.00008 -0.02291 0.00004 -0.02288 2.84596 R8 2.46548 0.01526 0.01000 0.00410 0.01410 2.47957 R9 2.02017 0.00579 0.00688 0.00439 0.01127 2.03144 R10 2.01795 0.00447 0.00233 0.00367 0.00600 2.02394 R11 2.02265 0.00370 0.00346 0.00241 0.00586 2.02852 R12 2.46548 0.01526 0.01000 0.00410 0.01410 2.47957 R13 2.02017 0.00579 0.00688 0.00439 0.01127 2.03144 R14 2.01795 0.00447 0.00233 0.00367 0.00600 2.02394 R15 2.02265 0.00370 0.00346 0.00241 0.00586 2.02852 A1 1.92808 -0.00059 -0.00214 -0.00606 -0.00816 1.91992 A2 1.91488 -0.00136 -0.00718 -0.00457 -0.01159 1.90329 A3 1.95954 0.00006 -0.01914 -0.00061 -0.01975 1.93979 A4 1.87004 0.00023 0.00810 -0.00167 0.00610 1.87614 A5 1.90309 0.00019 0.00871 0.00246 0.01089 1.91399 A6 1.88557 0.00154 0.01344 0.01077 0.02398 1.90955 A7 1.92808 -0.00059 -0.00214 -0.00606 -0.00816 1.91992 A8 1.91488 -0.00136 -0.00718 -0.00457 -0.01159 1.90329 A9 1.95954 0.00006 -0.01914 -0.00061 -0.01975 1.93979 A10 1.87004 0.00023 0.00810 -0.00167 0.00610 1.87614 A11 1.90309 0.00019 0.00871 0.00246 0.01089 1.91399 A12 1.88557 0.00154 0.01344 0.01077 0.02398 1.90955 A13 2.15988 0.00408 0.01359 0.00472 0.01826 2.17814 A14 2.00354 0.00056 0.00179 0.00386 0.00560 2.00914 A15 2.11974 -0.00463 -0.01520 -0.00861 -0.02386 2.09588 A16 2.15103 -0.00295 -0.00892 -0.00786 -0.01679 2.13424 A17 2.12263 0.00078 0.00307 0.00106 0.00413 2.12675 A18 2.00953 0.00216 0.00588 0.00678 0.01266 2.02219 A19 2.15988 0.00408 0.01359 0.00472 0.01826 2.17814 A20 2.00354 0.00056 0.00179 0.00386 0.00560 2.00914 A21 2.11974 -0.00463 -0.01520 -0.00861 -0.02386 2.09588 A22 2.15103 -0.00295 -0.00892 -0.00786 -0.01679 2.13424 A23 2.12263 0.00078 0.00307 0.00106 0.00413 2.12675 A24 2.00953 0.00216 0.00588 0.00678 0.01266 2.02219 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08374 -0.00092 0.00424 -0.00850 -0.00437 -1.08811 D3 1.01316 0.00014 0.00372 0.00159 0.00526 1.01842 D4 1.08374 0.00092 -0.00424 0.00850 0.00437 1.08811 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04470 0.00105 -0.00052 0.01009 0.00963 -1.03507 D7 -1.01316 -0.00014 -0.00372 -0.00159 -0.00526 -1.01842 D8 1.04470 -0.00105 0.00052 -0.01009 -0.00963 1.03507 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.31218 0.00051 0.12072 0.01791 0.13865 -2.17353 D11 0.83524 0.00054 0.10247 0.02287 0.12522 0.96046 D12 -0.16958 -0.00007 0.11128 0.01153 0.12268 -0.04689 D13 2.97784 -0.00004 0.09302 0.01650 0.10926 3.08710 D14 1.85718 0.00114 0.13260 0.01673 0.14964 2.00682 D15 -1.27859 0.00116 0.11434 0.02170 0.13622 -1.14237 D16 2.31218 -0.00051 -0.12072 -0.01791 -0.13865 2.17353 D17 -0.83524 -0.00054 -0.10247 -0.02287 -0.12522 -0.96046 D18 0.16958 0.00007 -0.11128 -0.01153 -0.12268 0.04689 D19 -2.97784 0.00004 -0.09302 -0.01650 -0.10926 -3.08710 D20 -1.85718 -0.00114 -0.13260 -0.01673 -0.14964 -2.00682 D21 1.27859 -0.00116 -0.11434 -0.02170 -0.13622 1.14237 D22 -3.12582 -0.00007 -0.03085 0.00535 -0.02541 3.13196 D23 0.01771 -0.00018 -0.03928 0.01583 -0.02336 -0.00565 D24 0.00958 -0.00008 -0.01127 0.00011 -0.01126 -0.00168 D25 -3.13007 -0.00019 -0.01970 0.01059 -0.00921 -3.13928 D26 3.12582 0.00007 0.03085 -0.00535 0.02541 -3.13196 D27 -0.01771 0.00018 0.03928 -0.01583 0.02336 0.00565 D28 -0.00958 0.00008 0.01127 -0.00011 0.01126 0.00168 D29 3.13007 0.00019 0.01970 -0.01059 0.00921 3.13928 Item Value Threshold Converged? Maximum Force 0.023008 0.000450 NO RMS Force 0.004533 0.000300 NO Maximum Displacement 0.176519 0.001800 NO RMS Displacement 0.072777 0.001200 NO Predicted change in Energy=-1.754068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555675 0.401433 0.327677 2 6 0 0.555675 -0.401433 -0.327677 3 1 0 -0.687093 1.342714 -0.189929 4 1 0 -0.273477 0.627860 1.348570 5 1 0 0.687093 -1.342714 0.189929 6 1 0 0.273477 -0.627860 -1.348570 7 6 0 -1.852795 -0.363785 0.324990 8 6 0 -2.980904 0.076503 -0.180193 9 1 0 -1.807555 -1.340026 0.772779 10 1 0 -3.879299 -0.506444 -0.167845 11 1 0 -3.057665 1.045456 -0.635738 12 6 0 1.852795 0.363785 -0.324990 13 6 0 2.980904 -0.076503 0.180193 14 1 0 1.807555 1.340026 -0.772779 15 1 0 3.879299 0.506444 0.167845 16 1 0 3.057665 -1.045456 0.635738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519600 0.000000 3 H 1.082218 2.146042 0.000000 4 H 1.083110 2.134653 1.746160 0.000000 5 H 2.146042 1.082218 3.040428 2.479577 0.000000 6 H 2.134653 1.083110 2.479577 3.024989 1.746160 7 C 1.506016 2.495620 2.129822 2.127280 2.725358 8 C 2.499049 3.571774 2.620105 3.157732 3.950363 9 H 2.190433 2.770707 3.062570 2.560762 2.561833 10 H 3.480842 4.439096 3.689180 4.072851 4.656102 11 H 2.757334 3.904436 2.430374 3.444353 4.517555 12 C 2.495620 1.506016 2.725358 2.718744 2.129822 13 C 3.571774 2.499049 3.950363 3.528771 2.620105 14 H 2.770707 2.190433 2.561833 3.055814 3.062570 15 H 4.439096 3.480842 4.656102 4.319075 3.689180 16 H 3.904436 2.757334 4.517555 3.795343 2.430374 6 7 8 9 10 6 H 0.000000 7 C 2.718744 0.000000 8 C 3.528771 1.312133 0.000000 9 H 3.055814 1.074992 2.071584 0.000000 10 H 4.319075 2.090444 1.071025 2.423171 0.000000 11 H 3.795343 2.088222 1.073445 3.039280 1.817251 12 C 2.127280 3.831870 4.844393 4.184045 5.799905 13 C 3.157732 4.844393 5.974650 4.987683 6.882468 14 H 2.560762 4.184045 4.987683 4.758198 6.009635 15 H 4.072851 5.799905 6.882468 6.009635 7.831633 16 H 3.444353 4.967279 6.195874 4.876056 7.004124 11 12 13 14 15 11 H 0.000000 12 C 4.967279 0.000000 13 C 6.195874 1.312133 0.000000 14 H 4.876056 1.074992 2.071584 0.000000 15 H 7.004124 2.090444 1.071025 2.423171 0.000000 16 H 6.586793 2.088222 1.073445 3.039280 1.817251 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555675 0.401433 0.327677 2 6 0 0.555675 -0.401433 -0.327677 3 1 0 -0.687093 1.342714 -0.189929 4 1 0 -0.273477 0.627860 1.348570 5 1 0 0.687093 -1.342714 0.189929 6 1 0 0.273477 -0.627860 -1.348570 7 6 0 -1.852795 -0.363785 0.324990 8 6 0 -2.980904 0.076503 -0.180193 9 1 0 -1.807555 -1.340026 0.772779 10 1 0 -3.879299 -0.506444 -0.167845 11 1 0 -3.057665 1.045456 -0.635738 12 6 0 1.852795 0.363785 -0.324990 13 6 0 2.980904 -0.076503 0.180193 14 1 0 1.807555 1.340026 -0.772779 15 1 0 3.879299 0.506444 0.167845 16 1 0 3.057665 -1.045456 0.635738 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1196061 1.3617490 1.3351559 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9448785884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.09D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001865 -0.000751 0.000596 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691504459 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011391905 0.004181081 0.005399470 2 6 0.011391905 -0.004181081 -0.005399470 3 1 -0.000081525 0.001998110 -0.000806600 4 1 0.001293698 0.000433373 0.002328542 5 1 0.000081525 -0.001998110 0.000806600 6 1 -0.001293698 -0.000433373 -0.002328542 7 6 0.001211791 -0.000248527 0.001936450 8 6 -0.003677092 0.001501052 -0.002712371 9 1 -0.000899052 -0.001423032 0.000875346 10 1 -0.001235399 -0.001532017 0.000665646 11 1 0.000317281 0.001019382 -0.000374303 12 6 -0.001211791 0.000248527 -0.001936450 13 6 0.003677092 -0.001501052 0.002712371 14 1 0.000899052 0.001423032 -0.000875346 15 1 0.001235399 0.001532017 -0.000665646 16 1 -0.000317281 -0.001019382 0.000374303 ------------------------------------------------------------------- Cartesian Forces: Max 0.011391905 RMS 0.003068329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016863108 RMS 0.002574322 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.19D-03 DEPred=-1.75D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 2.3999D+00 1.3983D+00 Trust test= 1.25D+00 RLast= 4.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 -1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00237 0.00568 0.01432 0.01479 Eigenvalues --- 0.03069 0.03069 0.03076 0.03204 0.04249 Eigenvalues --- 0.04282 0.05492 0.05833 0.08190 0.09024 Eigenvalues --- 0.12637 0.12663 0.14447 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16100 0.21784 0.21941 Eigenvalues --- 0.22000 0.23526 0.27179 0.28519 0.31255 Eigenvalues --- 0.31347 0.31347 0.32304 0.33865 0.33875 Eigenvalues --- 0.33875 0.33875 0.34099 0.36139 0.57425 Eigenvalues --- 0.60481 0.64131 RFO step: Lambda=-7.92966841D-04 EMin= 1.25727637D-03 Quartic linear search produced a step of 0.58344. Iteration 1 RMS(Cart)= 0.07918188 RMS(Int)= 0.00231897 Iteration 2 RMS(Cart)= 0.00323691 RMS(Int)= 0.00007498 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00007493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007493 ClnCor: largest displacement from symmetrization is 2.40D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87163 0.01686 0.01790 0.01838 0.03627 2.90790 R2 2.04510 0.00213 0.00582 -0.00090 0.00492 2.05001 R3 2.04678 0.00262 0.00393 -0.00017 0.00376 2.05054 R4 2.84596 0.00403 -0.01335 0.01169 -0.00165 2.84431 R5 2.04510 0.00213 0.00582 -0.00090 0.00492 2.05001 R6 2.04678 0.00262 0.00393 -0.00017 0.00376 2.05054 R7 2.84596 0.00403 -0.01335 0.01169 -0.00165 2.84431 R8 2.47957 0.00521 0.00822 -0.00142 0.00680 2.48637 R9 2.03144 0.00162 0.00658 -0.00213 0.00445 2.03589 R10 2.02394 0.00188 0.00350 0.00020 0.00370 2.02764 R11 2.02852 0.00106 0.00342 -0.00122 0.00220 2.03072 R12 2.47957 0.00521 0.00822 -0.00142 0.00680 2.48637 R13 2.03144 0.00162 0.00658 -0.00213 0.00445 2.03589 R14 2.02394 0.00188 0.00350 0.00020 0.00370 2.02764 R15 2.02852 0.00106 0.00342 -0.00122 0.00220 2.03072 A1 1.91992 -0.00114 -0.00476 -0.00141 -0.00616 1.91376 A2 1.90329 -0.00111 -0.00676 -0.00251 -0.00920 1.89408 A3 1.93979 0.00325 -0.01152 0.00996 -0.00154 1.93825 A4 1.87614 0.00041 0.00356 -0.00089 0.00243 1.87857 A5 1.91399 -0.00089 0.00636 -0.00055 0.00565 1.91964 A6 1.90955 -0.00061 0.01399 -0.00502 0.00885 1.91840 A7 1.91992 -0.00114 -0.00476 -0.00141 -0.00616 1.91376 A8 1.90329 -0.00111 -0.00676 -0.00251 -0.00920 1.89408 A9 1.93979 0.00325 -0.01152 0.00996 -0.00154 1.93825 A10 1.87614 0.00041 0.00356 -0.00089 0.00243 1.87857 A11 1.91399 -0.00089 0.00636 -0.00055 0.00565 1.91964 A12 1.90955 -0.00061 0.01399 -0.00502 0.00885 1.91840 A13 2.17814 0.00096 0.01065 -0.00615 0.00448 2.18262 A14 2.00914 0.00043 0.00327 -0.00041 0.00284 2.01198 A15 2.09588 -0.00139 -0.01392 0.00655 -0.00739 2.08849 A16 2.13424 -0.00086 -0.00980 0.00281 -0.00701 2.12723 A17 2.12675 0.00002 0.00241 -0.00171 0.00068 2.12744 A18 2.02219 0.00084 0.00739 -0.00106 0.00631 2.02850 A19 2.17814 0.00096 0.01065 -0.00615 0.00448 2.18262 A20 2.00914 0.00043 0.00327 -0.00041 0.00284 2.01198 A21 2.09588 -0.00139 -0.01392 0.00655 -0.00739 2.08849 A22 2.13424 -0.00086 -0.00980 0.00281 -0.00701 2.12723 A23 2.12675 0.00002 0.00241 -0.00171 0.00068 2.12744 A24 2.02219 0.00084 0.00739 -0.00106 0.00631 2.02850 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08811 -0.00082 -0.00255 -0.00338 -0.00596 -1.09407 D3 1.01842 -0.00026 0.00307 -0.00499 -0.00193 1.01648 D4 1.08811 0.00082 0.00255 0.00338 0.00596 1.09407 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.03507 0.00056 0.00562 -0.00160 0.00402 -1.03104 D7 -1.01842 0.00026 -0.00307 0.00499 0.00193 -1.01648 D8 1.03507 -0.00056 -0.00562 0.00160 -0.00402 1.03104 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.17353 0.00042 0.08089 0.07348 0.15438 -2.01915 D11 0.96046 0.00041 0.07306 0.07357 0.14656 1.10702 D12 -0.04689 0.00053 0.07158 0.07791 0.14941 0.10252 D13 3.08710 0.00052 0.06375 0.07800 0.14160 -3.05449 D14 2.00682 0.00014 0.08731 0.07356 0.16104 2.16787 D15 -1.14237 0.00013 0.07947 0.07365 0.15323 -0.98914 D16 2.17353 -0.00042 -0.08089 -0.07348 -0.15438 2.01915 D17 -0.96046 -0.00041 -0.07306 -0.07357 -0.14656 -1.10702 D18 0.04689 -0.00053 -0.07158 -0.07791 -0.14941 -0.10252 D19 -3.08710 -0.00052 -0.06375 -0.07800 -0.14160 3.05449 D20 -2.00682 -0.00014 -0.08731 -0.07356 -0.16104 -2.16787 D21 1.14237 -0.00013 -0.07947 -0.07365 -0.15323 0.98914 D22 3.13196 0.00024 -0.01482 0.00934 -0.00543 3.12653 D23 -0.00565 0.00000 -0.01363 -0.00324 -0.01682 -0.02247 D24 -0.00168 0.00025 -0.00657 0.00927 0.00265 0.00098 D25 -3.13928 0.00001 -0.00537 -0.00331 -0.00873 3.13517 D26 -3.13196 -0.00024 0.01482 -0.00934 0.00543 -3.12653 D27 0.00565 0.00000 0.01363 0.00324 0.01682 0.02247 D28 0.00168 -0.00025 0.00657 -0.00927 -0.00265 -0.00098 D29 3.13928 -0.00001 0.00537 0.00331 0.00873 -3.13517 Item Value Threshold Converged? Maximum Force 0.016863 0.000450 NO RMS Force 0.002574 0.000300 NO Maximum Displacement 0.210444 0.001800 NO RMS Displacement 0.079425 0.001200 NO Predicted change in Energy=-7.989355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543537 0.392763 0.377195 2 6 0 0.543537 -0.392763 -0.377195 3 1 0 -0.672210 1.368184 -0.079788 4 1 0 -0.210065 0.549341 1.397840 5 1 0 0.672210 -1.368184 0.079788 6 1 0 0.210065 -0.549341 -1.397840 7 6 0 -1.850644 -0.353502 0.373649 8 6 0 -2.955817 0.060825 -0.207792 9 1 0 -1.840142 -1.302164 0.884142 10 1 0 -3.857703 -0.520185 -0.189948 11 1 0 -3.008126 1.003183 -0.721617 12 6 0 1.850644 0.353502 -0.373649 13 6 0 2.955817 -0.060825 0.207792 14 1 0 1.840142 1.302164 -0.884142 15 1 0 3.857703 0.520185 0.189948 16 1 0 3.008126 -1.003183 0.721617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538794 0.000000 3 H 1.084820 2.160423 0.000000 4 H 1.085098 2.146212 1.751419 0.000000 5 H 2.160423 1.084820 3.052972 2.488488 0.000000 6 H 2.146212 1.085098 2.488488 3.033058 1.751419 7 C 1.505142 2.509464 2.135067 2.134383 2.735091 8 C 2.504294 3.532693 2.634470 3.218052 3.909904 9 H 2.193389 2.846033 3.069850 2.519744 2.638798 10 H 3.484081 4.407065 3.704786 4.119493 4.616490 11 H 2.766621 3.831658 2.449831 3.539381 4.450899 12 C 2.509464 1.505142 2.735091 2.724527 2.135067 13 C 3.532693 2.504294 3.909904 3.436761 2.634470 14 H 2.846033 2.193389 2.638798 3.158723 3.069850 15 H 4.407065 3.484081 4.616490 4.243418 3.704786 16 H 3.831658 2.766621 4.450899 3.636531 2.449831 6 7 8 9 10 6 H 0.000000 7 C 2.724527 0.000000 8 C 3.436761 1.315732 0.000000 9 H 3.158723 1.077345 2.072388 0.000000 10 H 4.243418 2.091343 1.072982 2.415722 0.000000 11 H 3.636531 2.092837 1.074611 3.042576 1.823487 12 C 2.134383 3.841593 4.818219 4.236174 5.777742 13 C 3.218052 4.818219 5.927472 4.999959 6.840561 14 H 2.519744 4.236174 4.999959 4.842917 6.022317 15 H 4.119493 5.777742 6.840561 6.022317 7.794498 16 H 3.539381 4.914347 6.128991 4.860196 6.942899 11 12 13 14 15 11 H 0.000000 12 C 4.914347 0.000000 13 C 6.128991 1.315732 0.000000 14 H 4.860196 1.077345 2.072388 0.000000 15 H 6.942899 2.091343 1.072982 2.415722 0.000000 16 H 6.504130 2.092837 1.074611 3.042576 1.823487 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543537 0.392763 0.377195 2 6 0 0.543537 -0.392763 -0.377195 3 1 0 -0.672210 1.368184 -0.079788 4 1 0 -0.210065 0.549341 1.397840 5 1 0 0.672210 -1.368184 0.079788 6 1 0 0.210065 -0.549341 -1.397840 7 6 0 -1.850644 -0.353502 0.373649 8 6 0 -2.955817 0.060825 -0.207792 9 1 0 -1.840142 -1.302164 0.884142 10 1 0 -3.857703 -0.520185 -0.189948 11 1 0 -3.008126 1.003183 -0.721617 12 6 0 1.850644 0.353502 -0.373649 13 6 0 2.955817 -0.060825 0.207792 14 1 0 1.840142 1.302164 -0.884142 15 1 0 3.857703 0.520185 0.189948 16 1 0 3.008126 -1.003183 0.721617 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0923128 1.3714927 1.3534476 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6292210155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000607 -0.000808 -0.000597 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692391803 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003939352 0.002944790 0.002418411 2 6 0.003939352 -0.002944790 -0.002418411 3 1 0.000044490 0.000107251 -0.000065609 4 1 0.000121593 0.000141712 0.000513954 5 1 -0.000044490 -0.000107251 0.000065609 6 1 -0.000121593 -0.000141712 -0.000513954 7 6 -0.002119613 -0.001033331 0.001237337 8 6 -0.000353123 0.000441081 -0.000053772 9 1 -0.000247446 -0.000003815 -0.000300917 10 1 -0.000204355 -0.000259296 0.000011966 11 1 0.000238737 -0.000020892 -0.000203243 12 6 0.002119613 0.001033331 -0.001237337 13 6 0.000353123 -0.000441081 0.000053772 14 1 0.000247446 0.000003815 0.000300917 15 1 0.000204355 0.000259296 -0.000011966 16 1 -0.000238737 0.000020892 0.000203243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003939352 RMS 0.001260442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007490386 RMS 0.001114023 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -8.87D-04 DEPred=-7.99D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 2.3999D+00 1.5804D+00 Trust test= 1.11D+00 RLast= 5.27D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 -1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00237 0.00568 0.01424 0.01454 Eigenvalues --- 0.03069 0.03069 0.03083 0.03223 0.04267 Eigenvalues --- 0.04299 0.05524 0.05860 0.07821 0.08973 Eigenvalues --- 0.12621 0.12653 0.14286 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16108 0.21946 0.21994 Eigenvalues --- 0.22000 0.23198 0.26766 0.28519 0.31029 Eigenvalues --- 0.31347 0.31347 0.32341 0.33840 0.33875 Eigenvalues --- 0.33875 0.33875 0.34003 0.35604 0.39983 Eigenvalues --- 0.60481 0.65299 RFO step: Lambda=-1.78556133D-04 EMin= 1.70300234D-03 Quartic linear search produced a step of 0.28134. Iteration 1 RMS(Cart)= 0.00747945 RMS(Int)= 0.00003116 Iteration 2 RMS(Cart)= 0.00003872 RMS(Int)= 0.00001522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001522 ClnCor: largest displacement from symmetrization is 4.64D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90790 0.00749 0.01020 0.01548 0.02568 2.93358 R2 2.05001 0.00012 0.00138 0.00005 0.00144 2.05145 R3 2.05054 0.00054 0.00106 0.00014 0.00119 2.05173 R4 2.84431 0.00277 -0.00046 0.00630 0.00583 2.85014 R5 2.05001 0.00012 0.00138 0.00005 0.00144 2.05145 R6 2.05054 0.00054 0.00106 0.00014 0.00119 2.05173 R7 2.84431 0.00277 -0.00046 0.00630 0.00583 2.85014 R8 2.48637 0.00043 0.00191 0.00080 0.00272 2.48909 R9 2.03589 -0.00014 0.00125 -0.00046 0.00079 2.03667 R10 2.02764 0.00031 0.00104 0.00039 0.00143 2.02907 R11 2.03072 0.00007 0.00062 0.00039 0.00101 2.03173 R12 2.48637 0.00043 0.00191 0.00080 0.00272 2.48909 R13 2.03589 -0.00014 0.00125 -0.00046 0.00079 2.03667 R14 2.02764 0.00031 0.00104 0.00039 0.00143 2.02907 R15 2.03072 0.00007 0.00062 0.00039 0.00101 2.03173 A1 1.91376 -0.00064 -0.00173 -0.00352 -0.00526 1.90850 A2 1.89408 -0.00042 -0.00259 -0.00172 -0.00432 1.88977 A3 1.93825 0.00190 -0.00043 0.00417 0.00375 1.94200 A4 1.87857 0.00023 0.00068 0.00108 0.00172 1.88029 A5 1.91964 -0.00054 0.00159 0.00034 0.00193 1.92157 A6 1.91840 -0.00058 0.00249 -0.00050 0.00199 1.92039 A7 1.91376 -0.00064 -0.00173 -0.00352 -0.00526 1.90850 A8 1.89408 -0.00042 -0.00259 -0.00172 -0.00432 1.88977 A9 1.93825 0.00190 -0.00043 0.00417 0.00375 1.94200 A10 1.87857 0.00023 0.00068 0.00108 0.00172 1.88029 A11 1.91964 -0.00054 0.00159 0.00034 0.00193 1.92157 A12 1.91840 -0.00058 0.00249 -0.00050 0.00199 1.92039 A13 2.18262 -0.00043 0.00126 -0.00392 -0.00268 2.17993 A14 2.01198 0.00053 0.00080 0.00436 0.00513 2.01711 A15 2.08849 -0.00010 -0.00208 -0.00058 -0.00268 2.08580 A16 2.12723 -0.00001 -0.00197 -0.00056 -0.00254 2.12469 A17 2.12744 -0.00018 0.00019 -0.00059 -0.00041 2.12703 A18 2.02850 0.00019 0.00178 0.00121 0.00297 2.03147 A19 2.18262 -0.00043 0.00126 -0.00392 -0.00268 2.17993 A20 2.01198 0.00053 0.00080 0.00436 0.00513 2.01711 A21 2.08849 -0.00010 -0.00208 -0.00058 -0.00268 2.08580 A22 2.12723 -0.00001 -0.00197 -0.00056 -0.00254 2.12469 A23 2.12744 -0.00018 0.00019 -0.00059 -0.00041 2.12703 A24 2.02850 0.00019 0.00178 0.00121 0.00297 2.03147 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09407 -0.00033 -0.00168 -0.00166 -0.00332 -1.09738 D3 1.01648 -0.00014 -0.00054 -0.00081 -0.00134 1.01514 D4 1.09407 0.00033 0.00168 0.00166 0.00332 1.09738 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.03104 0.00018 0.00113 0.00085 0.00198 -1.02907 D7 -1.01648 0.00014 0.00054 0.00081 0.00134 -1.01514 D8 1.03104 -0.00018 -0.00113 -0.00085 -0.00198 1.02907 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.01915 0.00016 0.04343 -0.03337 0.01008 -2.00908 D11 1.10702 0.00005 0.04123 -0.04394 -0.00272 1.10430 D12 0.10252 0.00025 0.04204 -0.03480 0.00724 0.10976 D13 -3.05449 0.00014 0.03984 -0.04538 -0.00556 -3.06005 D14 2.16787 -0.00015 0.04531 -0.03357 0.01175 2.17962 D15 -0.98914 -0.00026 0.04311 -0.04415 -0.00104 -0.99018 D16 2.01915 -0.00016 -0.04343 0.03337 -0.01008 2.00908 D17 -1.10702 -0.00005 -0.04123 0.04394 0.00272 -1.10430 D18 -0.10252 -0.00025 -0.04204 0.03480 -0.00724 -0.10976 D19 3.05449 -0.00014 -0.03984 0.04538 0.00556 3.06005 D20 -2.16787 0.00015 -0.04531 0.03357 -0.01175 -2.17962 D21 0.98914 0.00026 -0.04311 0.04415 0.00104 0.99018 D22 3.12653 -0.00010 -0.00153 -0.01031 -0.01182 3.11470 D23 -0.02247 0.00016 -0.00473 0.00144 -0.00327 -0.02574 D24 0.00098 0.00001 0.00075 0.00065 0.00138 0.00235 D25 3.13517 0.00027 -0.00246 0.01241 0.00993 -3.13809 D26 -3.12653 0.00010 0.00153 0.01031 0.01182 -3.11470 D27 0.02247 -0.00016 0.00473 -0.00144 0.00327 0.02574 D28 -0.00098 -0.00001 -0.00075 -0.00065 -0.00138 -0.00235 D29 -3.13517 -0.00027 0.00246 -0.01241 -0.00993 3.13809 Item Value Threshold Converged? Maximum Force 0.007490 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.023093 0.001800 NO RMS Displacement 0.007474 0.001200 NO Predicted change in Energy=-1.359428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548654 0.394224 0.382154 2 6 0 0.548654 -0.394224 -0.382154 3 1 0 -0.675420 1.370158 -0.076070 4 1 0 -0.208880 0.549185 1.401639 5 1 0 0.675420 -1.370158 0.076070 6 1 0 0.208880 -0.549185 -1.401639 7 6 0 -1.859084 -0.352450 0.382230 8 6 0 -2.962446 0.061632 -0.206041 9 1 0 -1.852362 -1.303881 0.888495 10 1 0 -3.862552 -0.523679 -0.194392 11 1 0 -3.010732 1.002374 -0.724317 12 6 0 1.859084 0.352450 -0.382230 13 6 0 2.962446 -0.061632 0.206041 14 1 0 1.852362 1.303881 -0.888495 15 1 0 3.862552 0.523679 0.194392 16 1 0 3.010732 -1.002374 0.724317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552385 0.000000 3 H 1.085581 2.169122 0.000000 4 H 1.085730 2.155411 1.753647 0.000000 5 H 2.169122 1.085581 3.058962 2.494594 0.000000 6 H 2.155411 1.085730 2.494594 3.039624 1.753647 7 C 1.508227 2.526505 2.139737 2.138998 2.748304 8 C 2.506587 3.544946 2.638108 3.225595 3.919653 9 H 2.199909 2.864769 3.076697 2.529467 2.655958 10 H 3.486670 4.417097 3.709235 4.128882 4.624161 11 H 2.766940 3.838853 2.451361 3.546188 4.456147 12 C 2.526505 1.508227 2.748304 2.738133 2.139737 13 C 3.544946 2.506587 3.919653 3.443815 2.638108 14 H 2.864769 2.199909 2.655958 3.172223 3.076697 15 H 4.417097 3.486670 4.624161 4.246723 3.709235 16 H 3.838853 2.766940 4.456147 3.637583 2.451361 6 7 8 9 10 6 H 0.000000 7 C 2.738133 0.000000 8 C 3.443815 1.317169 0.000000 9 H 3.172223 1.077762 2.072419 0.000000 10 H 4.246723 2.091816 1.073740 2.412928 0.000000 11 H 3.637583 2.094347 1.075145 3.043320 1.826268 12 C 2.138998 3.860836 4.833504 4.258287 5.791373 13 C 3.225595 4.833504 5.940483 5.019094 6.852330 14 H 2.529467 4.258287 5.019094 4.866529 6.040033 15 H 4.128882 5.791373 6.852330 6.040033 7.805468 16 H 3.546188 4.924889 6.138121 4.875197 6.950914 11 12 13 14 15 11 H 0.000000 12 C 4.924889 0.000000 13 C 6.138121 1.317169 0.000000 14 H 4.875197 1.077762 2.072419 0.000000 15 H 6.950914 2.091816 1.073740 2.412928 0.000000 16 H 6.509654 2.094347 1.075145 3.043320 1.826268 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548654 0.394224 0.382154 2 6 0 0.548654 -0.394224 -0.382154 3 1 0 -0.675420 1.370158 -0.076070 4 1 0 -0.208880 0.549185 1.401639 5 1 0 0.675420 -1.370158 0.076070 6 1 0 0.208880 -0.549185 -1.401639 7 6 0 -1.859084 -0.352450 0.382230 8 6 0 -2.962446 0.061632 -0.206041 9 1 0 -1.852362 -1.303881 0.888495 10 1 0 -3.862552 -0.523679 -0.194392 11 1 0 -3.010732 1.002374 -0.724317 12 6 0 1.859084 0.352450 -0.382230 13 6 0 2.962446 -0.061632 0.206041 14 1 0 1.852362 1.303881 -0.888495 15 1 0 3.862552 0.523679 0.194392 16 1 0 3.010732 -1.002374 0.724317 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9421803 1.3631301 1.3457622 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0649983383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.49D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000281 -0.000460 0.000133 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692511450 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145177 0.000682672 0.000429576 2 6 -0.000145177 -0.000682672 -0.000429576 3 1 -0.000205830 -0.000522605 0.000344373 4 1 -0.000123362 0.000075965 -0.000044626 5 1 0.000205830 0.000522605 -0.000344373 6 1 0.000123362 -0.000075965 0.000044626 7 6 -0.001383655 -0.000471896 -0.001099023 8 6 0.001036151 -0.000366478 0.000318769 9 1 0.000185931 0.000672143 0.000037107 10 1 0.000037893 0.000464118 0.000175686 11 1 0.000010171 -0.000371711 0.000194709 12 6 0.001383655 0.000471896 0.001099023 13 6 -0.001036151 0.000366478 -0.000318769 14 1 -0.000185931 -0.000672143 -0.000037107 15 1 -0.000037893 -0.000464118 -0.000175686 16 1 -0.000010171 0.000371711 -0.000194709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383655 RMS 0.000528161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302174 RMS 0.000330175 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -1.20D-04 DEPred=-1.36D-04 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-02 DXNew= 2.6578D+00 1.4102D-01 Trust test= 8.80D-01 RLast= 4.70D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 -1 1 1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00237 0.00568 0.01420 0.01621 Eigenvalues --- 0.03069 0.03069 0.03207 0.03237 0.04253 Eigenvalues --- 0.04280 0.05533 0.05868 0.08435 0.08988 Eigenvalues --- 0.12639 0.12661 0.14700 0.15995 0.15996 Eigenvalues --- 0.16000 0.16000 0.16108 0.21599 0.21955 Eigenvalues --- 0.22001 0.22980 0.26050 0.28519 0.31347 Eigenvalues --- 0.31347 0.31408 0.32332 0.33835 0.33875 Eigenvalues --- 0.33875 0.33875 0.34159 0.35002 0.37082 Eigenvalues --- 0.60481 0.67484 RFO step: Lambda=-6.52704698D-05 EMin= 1.51951860D-03 Quartic linear search produced a step of -0.10178. Iteration 1 RMS(Cart)= 0.01610148 RMS(Int)= 0.00012217 Iteration 2 RMS(Cart)= 0.00014359 RMS(Int)= 0.00001121 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001121 ClnCor: largest displacement from symmetrization is 2.71D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93358 0.00047 -0.00261 0.00595 0.00334 2.93692 R2 2.05145 -0.00059 -0.00015 -0.00154 -0.00168 2.04977 R3 2.05173 -0.00007 -0.00012 0.00005 -0.00007 2.05166 R4 2.85014 0.00014 -0.00059 0.00210 0.00151 2.85164 R5 2.05145 -0.00059 -0.00015 -0.00154 -0.00168 2.04977 R6 2.05173 -0.00007 -0.00012 0.00005 -0.00007 2.05166 R7 2.85014 0.00014 -0.00059 0.00210 0.00151 2.85164 R8 2.48909 -0.00130 -0.00028 -0.00147 -0.00175 2.48734 R9 2.03667 -0.00057 -0.00008 -0.00154 -0.00162 2.03505 R10 2.02907 -0.00028 -0.00015 -0.00053 -0.00067 2.02840 R11 2.03173 -0.00042 -0.00010 -0.00094 -0.00104 2.03069 R12 2.48909 -0.00130 -0.00028 -0.00147 -0.00175 2.48734 R13 2.03667 -0.00057 -0.00008 -0.00154 -0.00162 2.03505 R14 2.02907 -0.00028 -0.00015 -0.00053 -0.00067 2.02840 R15 2.03173 -0.00042 -0.00010 -0.00094 -0.00104 2.03069 A1 1.90850 0.00012 0.00054 0.00054 0.00107 1.90957 A2 1.88977 0.00007 0.00044 0.00091 0.00135 1.89111 A3 1.94200 0.00018 -0.00038 0.00134 0.00096 1.94296 A4 1.88029 -0.00002 -0.00018 -0.00031 -0.00049 1.87981 A5 1.92157 -0.00027 -0.00020 -0.00241 -0.00261 1.91897 A6 1.92039 -0.00007 -0.00020 -0.00006 -0.00026 1.92012 A7 1.90850 0.00012 0.00054 0.00054 0.00107 1.90957 A8 1.88977 0.00007 0.00044 0.00091 0.00135 1.89111 A9 1.94200 0.00018 -0.00038 0.00134 0.00096 1.94296 A10 1.88029 -0.00002 -0.00018 -0.00031 -0.00049 1.87981 A11 1.92157 -0.00027 -0.00020 -0.00241 -0.00261 1.91897 A12 1.92039 -0.00007 -0.00020 -0.00006 -0.00026 1.92012 A13 2.17993 -0.00021 0.00027 -0.00194 -0.00170 2.17823 A14 2.01711 -0.00017 -0.00052 -0.00067 -0.00123 2.01588 A15 2.08580 0.00039 0.00027 0.00296 0.00320 2.08901 A16 2.12469 0.00029 0.00026 0.00188 0.00214 2.12682 A17 2.12703 -0.00013 0.00004 -0.00098 -0.00094 2.12608 A18 2.03147 -0.00015 -0.00030 -0.00090 -0.00121 2.03026 A19 2.17993 -0.00021 0.00027 -0.00194 -0.00170 2.17823 A20 2.01711 -0.00017 -0.00052 -0.00067 -0.00123 2.01588 A21 2.08580 0.00039 0.00027 0.00296 0.00320 2.08901 A22 2.12469 0.00029 0.00026 0.00188 0.00214 2.12682 A23 2.12703 -0.00013 0.00004 -0.00098 -0.00094 2.12608 A24 2.03147 -0.00015 -0.00030 -0.00090 -0.00121 2.03026 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09738 0.00007 0.00034 0.00043 0.00077 -1.09661 D3 1.01514 0.00014 0.00014 0.00179 0.00192 1.01706 D4 1.09738 -0.00007 -0.00034 -0.00043 -0.00077 1.09661 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.02907 0.00007 -0.00020 0.00135 0.00115 -1.02792 D7 -1.01514 -0.00014 -0.00014 -0.00179 -0.00192 -1.01706 D8 1.02907 -0.00007 0.00020 -0.00135 -0.00115 1.02792 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.00908 -0.00007 -0.00103 0.02387 0.02285 -1.98623 D11 1.10430 0.00021 0.00028 0.03859 0.03886 1.14316 D12 0.10976 0.00001 -0.00074 0.02381 0.02307 0.13283 D13 -3.06005 0.00029 0.00057 0.03853 0.03909 -3.02096 D14 2.17962 -0.00023 -0.00120 0.02191 0.02072 2.20034 D15 -0.99018 0.00005 0.00011 0.03663 0.03673 -0.95345 D16 2.00908 0.00007 0.00103 -0.02387 -0.02285 1.98623 D17 -1.10430 -0.00021 -0.00028 -0.03859 -0.03886 -1.14316 D18 -0.10976 -0.00001 0.00074 -0.02381 -0.02307 -0.13283 D19 3.06005 -0.00029 -0.00057 -0.03853 -0.03909 3.02096 D20 -2.17962 0.00023 0.00120 -0.02191 -0.02072 -2.20034 D21 0.99018 -0.00005 -0.00011 -0.03663 -0.03673 0.95345 D22 3.11470 0.00044 0.00120 0.01471 0.01592 3.13063 D23 -0.02574 0.00015 0.00033 0.00779 0.00813 -0.01761 D24 0.00235 0.00016 -0.00014 -0.00049 -0.00064 0.00171 D25 -3.13809 -0.00014 -0.00101 -0.00742 -0.00844 3.13666 D26 -3.11470 -0.00044 -0.00120 -0.01471 -0.01592 -3.13063 D27 0.02574 -0.00015 -0.00033 -0.00779 -0.00813 0.01761 D28 -0.00235 -0.00016 0.00014 0.00049 0.00064 -0.00171 D29 3.13809 0.00014 0.00101 0.00742 0.00844 -3.13666 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.044297 0.001800 NO RMS Displacement 0.016116 0.001200 NO Predicted change in Energy=-3.458477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547528 0.389460 0.390359 2 6 0 0.547528 -0.389460 -0.390359 3 1 0 -0.678128 1.370355 -0.053872 4 1 0 -0.204067 0.532026 1.410375 5 1 0 0.678128 -1.370355 0.053872 6 1 0 0.204067 -0.532026 -1.410375 7 6 0 -1.859421 -0.356245 0.386584 8 6 0 -2.956626 0.056784 -0.211783 9 1 0 -1.859896 -1.296311 0.911936 10 1 0 -3.863121 -0.517709 -0.192378 11 1 0 -2.995652 0.990850 -0.741638 12 6 0 1.859421 0.356245 -0.386584 13 6 0 2.956626 -0.056784 0.211783 14 1 0 1.859896 1.296311 -0.911936 15 1 0 3.863121 0.517709 0.192378 16 1 0 2.995652 -0.990850 0.741638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554151 0.000000 3 H 1.084690 2.170808 0.000000 4 H 1.085691 2.157933 1.752584 0.000000 5 H 2.170808 1.084690 3.059825 2.497483 0.000000 6 H 2.157933 1.085691 2.497483 3.042271 1.752584 7 C 1.509024 2.529457 2.137897 2.139479 2.752866 8 C 2.505394 3.536964 2.634759 3.230144 3.913915 9 H 2.199131 2.883408 3.072534 2.516551 2.680172 10 H 3.486502 4.416953 3.705152 4.130308 4.627158 11 H 2.763403 3.818741 2.447032 3.554522 4.439008 12 C 2.529457 1.509024 2.752866 2.741887 2.137897 13 C 3.536964 2.505394 3.913915 3.431224 2.634759 14 H 2.883408 2.199131 2.680172 3.199563 3.072534 15 H 4.416953 3.486502 4.627158 4.245673 3.705152 16 H 3.818741 2.763403 4.439008 3.606184 2.447032 6 7 8 9 10 6 H 0.000000 7 C 2.741887 0.000000 8 C 3.431224 1.316242 0.000000 9 H 3.199563 1.076902 2.072782 0.000000 10 H 4.245673 2.091909 1.073384 2.416328 0.000000 11 H 3.606184 2.092504 1.074592 3.042261 1.824812 12 C 2.139479 3.864612 4.828513 4.272051 5.792151 13 C 3.230144 4.828513 5.929490 5.022502 6.847244 14 H 2.516551 4.272051 5.022502 4.887233 6.046599 15 H 4.130308 5.792151 6.847244 6.046599 7.804803 16 H 3.554522 4.909229 6.118510 4.868127 6.938229 11 12 13 14 15 11 H 0.000000 12 C 4.909229 0.000000 13 C 6.118510 1.316242 0.000000 14 H 4.868127 1.076902 2.072782 0.000000 15 H 6.938229 2.091909 1.073384 2.416328 0.000000 16 H 6.482513 2.092504 1.074592 3.042261 1.824812 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547528 0.389460 0.390359 2 6 0 0.547528 -0.389460 -0.390359 3 1 0 -0.678128 1.370355 -0.053872 4 1 0 -0.204067 0.532026 1.410375 5 1 0 0.678128 -1.370355 0.053872 6 1 0 0.204067 -0.532026 -1.410375 7 6 0 -1.859421 -0.356245 0.386584 8 6 0 -2.956626 0.056784 -0.211783 9 1 0 -1.859896 -1.296311 0.911936 10 1 0 -3.863121 -0.517709 -0.192378 11 1 0 -2.995652 0.990850 -0.741638 12 6 0 1.859421 0.356245 -0.386584 13 6 0 2.956626 -0.056784 0.211783 14 1 0 1.859896 1.296311 -0.911936 15 1 0 3.863121 0.517709 0.192378 16 1 0 2.995652 -0.990850 0.741638 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8089238 1.3656517 1.3488997 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0970833095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.52D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000686 0.000115 -0.000522 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692526019 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217647 -0.000315858 -0.000449853 2 6 -0.000217647 0.000315858 0.000449853 3 1 0.000095825 0.000014996 -0.000098673 4 1 -0.000067127 -0.000093419 -0.000160601 5 1 -0.000095825 -0.000014996 0.000098673 6 1 0.000067127 0.000093419 0.000160601 7 6 -0.000138052 0.000305830 0.000561654 8 6 0.000087496 -0.000028914 0.000235637 9 1 0.000039096 -0.000151177 -0.000256380 10 1 0.000039653 -0.000051623 -0.000150993 11 1 -0.000000174 0.000005382 -0.000092228 12 6 0.000138052 -0.000305830 -0.000561654 13 6 -0.000087496 0.000028914 -0.000235637 14 1 -0.000039096 0.000151177 0.000256380 15 1 -0.000039653 0.000051623 0.000150993 16 1 0.000000174 -0.000005382 0.000092228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561654 RMS 0.000206702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557764 RMS 0.000111186 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.46D-05 DEPred=-3.46D-05 R= 4.21D-01 Trust test= 4.21D-01 RLast= 1.12D-01 DXMaxT set to 1.58D+00 ITU= 0 1 1 1 1 1 -1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00196 0.00237 0.00568 0.01422 0.01914 Eigenvalues --- 0.03069 0.03069 0.03173 0.03541 0.04246 Eigenvalues --- 0.04384 0.05527 0.05865 0.08458 0.09003 Eigenvalues --- 0.12646 0.12716 0.14595 0.15999 0.16000 Eigenvalues --- 0.16000 0.16019 0.16087 0.20618 0.21955 Eigenvalues --- 0.22000 0.23484 0.25913 0.28519 0.31347 Eigenvalues --- 0.31347 0.31435 0.31937 0.33028 0.33875 Eigenvalues --- 0.33875 0.33875 0.33981 0.34195 0.37113 Eigenvalues --- 0.60481 0.66047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.99468921D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63581 0.36419 Iteration 1 RMS(Cart)= 0.00814452 RMS(Int)= 0.00002864 Iteration 2 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 ClnCor: largest displacement from symmetrization is 1.76D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93692 -0.00056 -0.00122 -0.00087 -0.00209 2.93483 R2 2.04977 0.00004 0.00061 -0.00044 0.00018 2.04994 R3 2.05166 -0.00018 0.00003 -0.00026 -0.00023 2.05143 R4 2.85164 -0.00006 -0.00055 0.00024 -0.00031 2.85134 R5 2.04977 0.00004 0.00061 -0.00044 0.00018 2.04994 R6 2.05166 -0.00018 0.00003 -0.00026 -0.00023 2.05143 R7 2.85164 -0.00006 -0.00055 0.00024 -0.00031 2.85134 R8 2.48734 -0.00013 0.00064 -0.00073 -0.00009 2.48725 R9 2.03505 0.00001 0.00059 -0.00049 0.00010 2.03515 R10 2.02840 -0.00001 0.00024 -0.00022 0.00002 2.02842 R11 2.03069 0.00005 0.00038 -0.00026 0.00012 2.03081 R12 2.48734 -0.00013 0.00064 -0.00073 -0.00009 2.48725 R13 2.03505 0.00001 0.00059 -0.00049 0.00010 2.03515 R14 2.02840 -0.00001 0.00024 -0.00022 0.00002 2.02842 R15 2.03069 0.00005 0.00038 -0.00026 0.00012 2.03081 A1 1.90957 -0.00009 -0.00039 0.00026 -0.00014 1.90943 A2 1.89111 -0.00006 -0.00049 0.00020 -0.00029 1.89082 A3 1.94296 0.00009 -0.00035 0.00069 0.00034 1.94330 A4 1.87981 0.00005 0.00018 0.00005 0.00022 1.88003 A5 1.91897 0.00006 0.00095 -0.00055 0.00040 1.91936 A6 1.92012 -0.00006 0.00010 -0.00064 -0.00054 1.91958 A7 1.90957 -0.00009 -0.00039 0.00026 -0.00014 1.90943 A8 1.89111 -0.00006 -0.00049 0.00020 -0.00029 1.89082 A9 1.94296 0.00009 -0.00035 0.00069 0.00034 1.94330 A10 1.87981 0.00005 0.00018 0.00005 0.00022 1.88003 A11 1.91897 0.00006 0.00095 -0.00055 0.00040 1.91936 A12 1.92012 -0.00006 0.00010 -0.00064 -0.00054 1.91958 A13 2.17823 -0.00004 0.00062 -0.00047 0.00016 2.17839 A14 2.01588 0.00007 0.00045 -0.00031 0.00014 2.01603 A15 2.08901 -0.00002 -0.00117 0.00077 -0.00039 2.08862 A16 2.12682 0.00002 -0.00078 0.00077 0.00000 2.12682 A17 2.12608 0.00001 0.00034 -0.00020 0.00014 2.12623 A18 2.03026 -0.00003 0.00044 -0.00057 -0.00013 2.03013 A19 2.17823 -0.00004 0.00062 -0.00047 0.00016 2.17839 A20 2.01588 0.00007 0.00045 -0.00031 0.00014 2.01603 A21 2.08901 -0.00002 -0.00117 0.00077 -0.00039 2.08862 A22 2.12682 0.00002 -0.00078 0.00077 0.00000 2.12682 A23 2.12608 0.00001 0.00034 -0.00020 0.00014 2.12623 A24 2.03026 -0.00003 0.00044 -0.00057 -0.00013 2.03013 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09661 -0.00002 -0.00028 0.00031 0.00003 -1.09659 D3 1.01706 -0.00008 -0.00070 0.00007 -0.00063 1.01643 D4 1.09661 0.00002 0.00028 -0.00031 -0.00003 1.09659 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02792 -0.00006 -0.00042 -0.00024 -0.00066 -1.02857 D7 -1.01706 0.00008 0.00070 -0.00007 0.00063 -1.01643 D8 1.02792 0.00006 0.00042 0.00024 0.00066 1.02857 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.98623 0.00003 -0.00832 -0.00472 -0.01305 -1.99928 D11 1.14316 -0.00016 -0.01415 -0.00529 -0.01944 1.12373 D12 0.13283 0.00003 -0.00840 -0.00432 -0.01273 0.12011 D13 -3.02096 -0.00016 -0.01423 -0.00488 -0.01911 -3.04008 D14 2.20034 0.00009 -0.00755 -0.00499 -0.01254 2.18780 D15 -0.95345 -0.00010 -0.01338 -0.00555 -0.01893 -0.97238 D16 1.98623 -0.00003 0.00832 0.00472 0.01305 1.99928 D17 -1.14316 0.00016 0.01415 0.00529 0.01944 -1.12373 D18 -0.13283 -0.00003 0.00840 0.00432 0.01273 -0.12011 D19 3.02096 0.00016 0.01423 0.00488 0.01911 3.04008 D20 -2.20034 -0.00009 0.00755 0.00499 0.01254 -2.18780 D21 0.95345 0.00010 0.01338 0.00555 0.01893 0.97238 D22 3.13063 -0.00024 -0.00580 0.00080 -0.00500 3.12562 D23 -0.01761 -0.00003 -0.00296 0.00124 -0.00173 -0.01934 D24 0.00171 -0.00004 0.00023 0.00139 0.00163 0.00334 D25 3.13666 0.00016 0.00307 0.00183 0.00490 3.14157 D26 -3.13063 0.00024 0.00580 -0.00080 0.00500 -3.12562 D27 0.01761 0.00003 0.00296 -0.00124 0.00173 0.01934 D28 -0.00171 0.00004 -0.00023 -0.00139 -0.00163 -0.00334 D29 -3.13666 -0.00016 -0.00307 -0.00183 -0.00490 -3.14157 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.022848 0.001800 NO RMS Displacement 0.008142 0.001200 NO Predicted change in Energy=-8.972966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548676 0.391291 0.385790 2 6 0 0.548676 -0.391291 -0.385790 3 1 0 -0.678537 1.369205 -0.065404 4 1 0 -0.208342 0.540610 1.405760 5 1 0 0.678537 -1.369205 0.065404 6 1 0 0.208342 -0.540610 -1.405760 7 6 0 -1.859810 -0.355428 0.383766 8 6 0 -2.959661 0.059025 -0.208622 9 1 0 -1.856025 -1.300669 0.899845 10 1 0 -3.864259 -0.518561 -0.192001 11 1 0 -3.002218 0.996034 -0.733115 12 6 0 1.859810 0.355428 -0.383766 13 6 0 2.959661 -0.059025 0.208622 14 1 0 1.856025 1.300669 -0.899845 15 1 0 3.864259 0.518561 0.192001 16 1 0 3.002218 -0.996034 0.733115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553046 0.000000 3 H 1.084784 2.169803 0.000000 4 H 1.085570 2.156657 1.752705 0.000000 5 H 2.169803 1.084784 3.059028 2.496098 0.000000 6 H 2.156657 1.085570 2.496098 3.040939 1.752705 7 C 1.508863 2.528697 2.138111 2.138856 2.751782 8 C 2.505310 3.541553 2.634504 3.226129 3.918088 9 H 2.199124 2.874441 3.073502 2.522126 2.669268 10 H 3.486368 4.419021 3.705201 4.128004 4.628914 11 H 2.763609 3.828074 2.446342 3.547949 4.447465 12 C 2.528697 1.508863 2.751782 2.741158 2.138111 13 C 3.541553 2.505310 3.918088 3.439323 2.634504 14 H 2.874441 2.199124 2.669268 3.186709 3.073502 15 H 4.419021 3.486368 4.628914 4.249679 3.705201 16 H 3.828074 2.763609 4.447465 3.622350 2.446342 6 7 8 9 10 6 H 0.000000 7 C 2.741158 0.000000 8 C 3.439323 1.316194 0.000000 9 H 3.186709 1.076956 2.072554 0.000000 10 H 4.249679 2.091874 1.073396 2.415952 0.000000 11 H 3.622350 2.092598 1.074658 3.042230 1.824806 12 C 2.138856 3.863935 4.831752 4.265882 5.793582 13 C 3.226129 4.831752 5.935183 5.020986 6.851099 14 H 2.522126 4.265882 5.020986 4.877003 6.044194 15 H 4.128004 5.793582 6.851099 6.044194 7.807244 16 H 3.547949 4.916477 6.127317 4.870639 6.944950 11 12 13 14 15 11 H 0.000000 12 C 4.916477 0.000000 13 C 6.127317 1.316194 0.000000 14 H 4.870639 1.076956 2.072554 0.000000 15 H 6.944950 2.091874 1.073396 2.415952 0.000000 16 H 6.493953 2.092598 1.074658 3.042230 1.824806 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548676 0.391291 0.385790 2 6 0 0.548676 -0.391291 -0.385790 3 1 0 -0.678537 1.369205 -0.065404 4 1 0 -0.208342 0.540610 1.405760 5 1 0 0.678537 -1.369205 0.065404 6 1 0 0.208342 -0.540610 -1.405760 7 6 0 -1.859810 -0.355428 0.383766 8 6 0 -2.959661 0.059025 -0.208622 9 1 0 -1.856025 -1.300669 0.899845 10 1 0 -3.864259 -0.518561 -0.192001 11 1 0 -3.002218 0.996034 -0.733115 12 6 0 1.859810 0.355428 -0.383766 13 6 0 2.959661 -0.059025 0.208622 14 1 0 1.856025 1.300669 -0.899845 15 1 0 3.864259 0.518561 0.192001 16 1 0 3.002218 -0.996034 0.733115 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8917489 1.3641261 1.3469810 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0958918945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000216 -0.000036 0.000196 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535226 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043187 -0.000001368 -0.000017117 2 6 -0.000043187 0.000001368 0.000017117 3 1 0.000006933 -0.000017075 0.000005697 4 1 -0.000014864 0.000001447 -0.000014628 5 1 -0.000006933 0.000017075 -0.000005697 6 1 0.000014864 -0.000001447 0.000014628 7 6 -0.000048546 -0.000022258 -0.000037320 8 6 0.000047107 -0.000024881 0.000038384 9 1 0.000009316 0.000020014 0.000004670 10 1 0.000004488 0.000021921 -0.000011777 11 1 -0.000009557 -0.000003071 0.000006603 12 6 0.000048546 0.000022258 0.000037320 13 6 -0.000047107 0.000024881 -0.000038384 14 1 -0.000009316 -0.000020014 -0.000004670 15 1 -0.000004488 -0.000021921 0.000011777 16 1 0.000009557 0.000003071 -0.000006603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048546 RMS 0.000023111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052289 RMS 0.000014593 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -9.21D-06 DEPred=-8.97D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 2.6578D+00 1.7233D-01 Trust test= 1.03D+00 RLast= 5.74D-02 DXMaxT set to 1.58D+00 ITU= 1 0 1 1 1 1 1 -1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00181 0.00237 0.00568 0.01422 0.01997 Eigenvalues --- 0.03069 0.03069 0.03167 0.03573 0.04244 Eigenvalues --- 0.04381 0.05527 0.05870 0.08320 0.09005 Eigenvalues --- 0.12648 0.12700 0.14311 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.16087 0.21128 0.21956 Eigenvalues --- 0.22000 0.23426 0.26176 0.28519 0.31347 Eigenvalues --- 0.31347 0.31506 0.32202 0.33708 0.33875 Eigenvalues --- 0.33875 0.33875 0.34077 0.34622 0.36712 Eigenvalues --- 0.60481 0.63387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.10652669D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11478 -0.07516 -0.03962 Iteration 1 RMS(Cart)= 0.00124287 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93483 -0.00005 -0.00011 -0.00015 -0.00026 2.93458 R2 2.04994 -0.00002 -0.00005 0.00001 -0.00003 2.04991 R3 2.05143 -0.00002 -0.00003 -0.00001 -0.00003 2.05139 R4 2.85134 0.00000 0.00002 0.00005 0.00007 2.85141 R5 2.04994 -0.00002 -0.00005 0.00001 -0.00003 2.04991 R6 2.05143 -0.00002 -0.00003 -0.00001 -0.00003 2.05139 R7 2.85134 0.00000 0.00002 0.00005 0.00007 2.85141 R8 2.48725 -0.00005 -0.00008 0.00002 -0.00006 2.48719 R9 2.03515 -0.00002 -0.00005 0.00002 -0.00003 2.03512 R10 2.02842 -0.00002 -0.00002 -0.00001 -0.00003 2.02839 R11 2.03081 -0.00001 -0.00003 0.00003 0.00000 2.03081 R12 2.48725 -0.00005 -0.00008 0.00002 -0.00006 2.48719 R13 2.03515 -0.00002 -0.00005 0.00002 -0.00003 2.03512 R14 2.02842 -0.00002 -0.00002 -0.00001 -0.00003 2.02839 R15 2.03081 -0.00001 -0.00003 0.00003 0.00000 2.03081 A1 1.90943 0.00000 0.00003 -0.00003 0.00000 1.90943 A2 1.89082 0.00001 0.00002 0.00007 0.00009 1.89090 A3 1.94330 0.00000 0.00008 0.00001 0.00008 1.94338 A4 1.88003 0.00000 0.00001 -0.00005 -0.00004 1.87999 A5 1.91936 0.00000 -0.00006 0.00006 0.00000 1.91937 A6 1.91958 -0.00001 -0.00007 -0.00006 -0.00014 1.91944 A7 1.90943 0.00000 0.00003 -0.00003 0.00000 1.90943 A8 1.89082 0.00001 0.00002 0.00007 0.00009 1.89090 A9 1.94330 0.00000 0.00008 0.00001 0.00008 1.94338 A10 1.88003 0.00000 0.00001 -0.00005 -0.00004 1.87999 A11 1.91936 0.00000 -0.00006 0.00006 0.00000 1.91937 A12 1.91958 -0.00001 -0.00007 -0.00006 -0.00014 1.91944 A13 2.17839 -0.00001 -0.00005 -0.00001 -0.00006 2.17833 A14 2.01603 -0.00001 -0.00003 -0.00002 -0.00005 2.01597 A15 2.08862 0.00002 0.00008 0.00004 0.00013 2.08875 A16 2.12682 0.00002 0.00008 0.00006 0.00015 2.12697 A17 2.12623 0.00000 -0.00002 0.00002 0.00000 2.12622 A18 2.03013 -0.00002 -0.00006 -0.00008 -0.00015 2.02999 A19 2.17839 -0.00001 -0.00005 -0.00001 -0.00006 2.17833 A20 2.01603 -0.00001 -0.00003 -0.00002 -0.00005 2.01597 A21 2.08862 0.00002 0.00008 0.00004 0.00013 2.08875 A22 2.12682 0.00002 0.00008 0.00006 0.00015 2.12697 A23 2.12623 0.00000 -0.00002 0.00002 0.00000 2.12622 A24 2.03013 -0.00002 -0.00006 -0.00008 -0.00015 2.02999 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09659 0.00000 0.00003 -0.00003 0.00000 -1.09659 D3 1.01643 0.00000 0.00000 -0.00006 -0.00006 1.01637 D4 1.09659 0.00000 -0.00003 0.00003 0.00000 1.09659 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02857 0.00000 -0.00003 -0.00003 -0.00006 -1.02863 D7 -1.01643 0.00000 0.00000 0.00006 0.00006 -1.01637 D8 1.02857 0.00000 0.00003 0.00003 0.00006 1.02863 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.99928 -0.00001 -0.00059 -0.00189 -0.00248 -2.00176 D11 1.12373 0.00000 -0.00069 -0.00112 -0.00181 1.12191 D12 0.12011 -0.00001 -0.00055 -0.00188 -0.00242 0.11768 D13 -3.04008 0.00000 -0.00065 -0.00111 -0.00175 -3.04183 D14 2.18780 -0.00001 -0.00062 -0.00194 -0.00256 2.18524 D15 -0.97238 0.00000 -0.00072 -0.00117 -0.00188 -0.97427 D16 1.99928 0.00001 0.00059 0.00189 0.00248 2.00176 D17 -1.12373 0.00000 0.00069 0.00112 0.00181 -1.12191 D18 -0.12011 0.00001 0.00055 0.00188 0.00242 -0.11768 D19 3.04008 0.00000 0.00065 0.00111 0.00175 3.04183 D20 -2.18780 0.00001 0.00062 0.00194 0.00256 -2.18524 D21 0.97238 0.00000 0.00072 0.00117 0.00188 0.97427 D22 3.12562 0.00000 0.00006 0.00030 0.00036 3.12598 D23 -0.01934 0.00000 0.00012 0.00009 0.00021 -0.01912 D24 0.00334 -0.00001 0.00016 -0.00050 -0.00034 0.00300 D25 3.14157 -0.00001 0.00023 -0.00071 -0.00048 3.14109 D26 -3.12562 0.00000 -0.00006 -0.00030 -0.00036 -3.12598 D27 0.01934 0.00000 -0.00012 -0.00009 -0.00021 0.01912 D28 -0.00334 0.00001 -0.00016 0.00050 0.00034 -0.00300 D29 -3.14157 0.00001 -0.00023 0.00071 0.00048 -3.14109 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003166 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-8.362031D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549015 0.391415 0.385045 2 6 0 0.549015 -0.391415 -0.385045 3 1 0 -0.678884 1.368880 -0.067079 4 1 0 -0.209503 0.541773 1.405117 5 1 0 0.678884 -1.368880 0.067079 6 1 0 0.209503 -0.541773 -1.405117 7 6 0 -1.859972 -0.355693 0.382924 8 6 0 -2.960242 0.059229 -0.208283 9 1 0 -1.855715 -1.301243 0.898402 10 1 0 -3.864846 -0.518314 -0.191653 11 1 0 -3.003271 0.996791 -0.731752 12 6 0 1.859972 0.355693 -0.382924 13 6 0 2.960242 -0.059229 0.208283 14 1 0 1.855715 1.301243 -0.898402 15 1 0 3.864846 0.518314 0.191653 16 1 0 3.003271 -0.996791 0.731752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552911 0.000000 3 H 1.084767 2.169671 0.000000 4 H 1.085551 2.156588 1.752651 0.000000 5 H 2.169671 1.084767 3.058898 2.496030 0.000000 6 H 2.156588 1.085551 2.496030 3.040897 1.752651 7 C 1.508901 2.528689 2.138135 2.138778 2.751743 8 C 2.505275 3.542487 2.634335 3.225287 3.918999 9 H 2.199112 2.873630 3.073539 2.522594 2.668307 10 H 3.486392 4.419918 3.705047 4.127347 4.629890 11 H 2.763528 3.829628 2.446020 3.546602 4.448908 12 C 2.528689 1.508901 2.751743 2.741249 2.138135 13 C 3.542487 2.505275 3.918999 3.441061 2.634335 14 H 2.873630 2.199112 2.668307 3.185612 3.073539 15 H 4.419918 3.486392 4.629890 4.251278 3.705047 16 H 3.829628 2.763528 4.448908 3.625260 2.446020 6 7 8 9 10 6 H 0.000000 7 C 2.741249 0.000000 8 C 3.441061 1.316162 0.000000 9 H 3.185612 1.076941 2.072588 0.000000 10 H 4.251278 2.091914 1.073378 2.416155 0.000000 11 H 3.625260 2.092569 1.074659 3.042244 1.824709 12 C 2.138778 3.864010 4.832479 4.265391 5.794309 13 C 3.225287 4.832479 5.936304 5.021186 6.852192 14 H 2.522594 4.265391 5.021186 4.876080 6.044427 15 H 4.127347 5.794309 6.852192 6.044427 7.808307 16 H 3.546602 4.917704 6.128812 4.871366 6.946412 11 12 13 14 15 11 H 0.000000 12 C 4.917704 0.000000 13 C 6.128812 1.316162 0.000000 14 H 4.871366 1.076941 2.072588 0.000000 15 H 6.946412 2.091914 1.073378 2.416155 0.000000 16 H 6.495748 2.092569 1.074659 3.042244 1.824709 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549015 0.391415 0.385045 2 6 0 0.549015 -0.391415 -0.385045 3 1 0 -0.678884 1.368880 -0.067079 4 1 0 -0.209503 0.541773 1.405117 5 1 0 0.678884 -1.368880 0.067079 6 1 0 0.209503 -0.541773 -1.405117 7 6 0 -1.859972 -0.355693 0.382924 8 6 0 -2.960242 0.059229 -0.208283 9 1 0 -1.855715 -1.301243 0.898402 10 1 0 -3.864846 -0.518314 -0.191653 11 1 0 -3.003271 0.996791 -0.731752 12 6 0 1.859972 0.355693 -0.382924 13 6 0 2.960242 -0.059229 0.208283 14 1 0 1.855715 1.301243 -0.898402 15 1 0 3.864846 0.518314 0.191653 16 1 0 3.003271 -0.996791 0.731752 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9069257 1.3637681 1.3465335 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0913890147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti_reorganiseH_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000024 0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535291 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001585 -0.000005836 -0.000006689 2 6 -0.000001585 0.000005836 0.000006689 3 1 -0.000004753 -0.000004639 0.000003809 4 1 -0.000000013 -0.000000179 0.000004341 5 1 0.000004753 0.000004639 -0.000003809 6 1 0.000000013 0.000000179 -0.000004341 7 6 -0.000013713 0.000019010 0.000002343 8 6 0.000010883 -0.000002175 0.000010703 9 1 0.000006474 0.000000545 -0.000008902 10 1 0.000000362 0.000002023 -0.000000513 11 1 0.000002387 -0.000008248 -0.000004918 12 6 0.000013713 -0.000019010 -0.000002343 13 6 -0.000010883 0.000002175 -0.000010703 14 1 -0.000006474 -0.000000545 0.000008902 15 1 -0.000000362 -0.000002023 0.000000513 16 1 -0.000002387 0.000008248 0.000004918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019010 RMS 0.000006998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016412 RMS 0.000004769 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -6.49D-08 DEPred=-8.36D-08 R= 7.76D-01 Trust test= 7.76D-01 RLast= 7.64D-03 DXMaxT set to 1.58D+00 ITU= 0 1 0 1 1 1 1 1 -1 1 1 0 0 1 1 1 1 0 Eigenvalues --- 0.00211 0.00237 0.00568 0.01422 0.02084 Eigenvalues --- 0.03069 0.03069 0.03316 0.03677 0.04244 Eigenvalues --- 0.04373 0.05527 0.05874 0.08103 0.09006 Eigenvalues --- 0.12649 0.12709 0.13916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16031 0.16092 0.21312 0.21956 Eigenvalues --- 0.22000 0.23344 0.26438 0.28519 0.31347 Eigenvalues --- 0.31347 0.31547 0.32299 0.33722 0.33875 Eigenvalues --- 0.33875 0.33875 0.34149 0.34567 0.36320 Eigenvalues --- 0.60481 0.62165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-4.14314668D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.71427 0.33692 -0.03184 -0.01936 Iteration 1 RMS(Cart)= 0.00028272 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 9.00D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93458 0.00000 0.00003 -0.00005 -0.00002 2.93456 R2 2.04991 -0.00001 -0.00001 0.00000 -0.00002 2.04990 R3 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R4 2.85141 -0.00001 -0.00001 -0.00002 -0.00003 2.85138 R5 2.04991 -0.00001 -0.00001 0.00000 -0.00002 2.04990 R6 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R7 2.85141 -0.00001 -0.00001 -0.00002 -0.00003 2.85138 R8 2.48719 -0.00002 -0.00002 0.00000 -0.00002 2.48716 R9 2.03512 0.00000 -0.00002 0.00001 -0.00001 2.03511 R10 2.02839 0.00000 0.00000 0.00000 -0.00001 2.02839 R11 2.03081 0.00000 -0.00001 0.00000 -0.00001 2.03080 R12 2.48719 -0.00002 -0.00002 0.00000 -0.00002 2.48716 R13 2.03512 0.00000 -0.00002 0.00001 -0.00001 2.03511 R14 2.02839 0.00000 0.00000 0.00000 -0.00001 2.02839 R15 2.03081 0.00000 -0.00001 0.00000 -0.00001 2.03080 A1 1.90943 0.00000 0.00001 0.00001 0.00003 1.90946 A2 1.89090 0.00000 -0.00001 0.00003 0.00002 1.89092 A3 1.94338 0.00000 0.00001 -0.00002 -0.00001 1.94337 A4 1.87999 0.00000 0.00001 -0.00002 0.00000 1.87999 A5 1.91937 0.00000 -0.00003 0.00000 -0.00003 1.91934 A6 1.91944 0.00000 0.00001 -0.00001 0.00000 1.91944 A7 1.90943 0.00000 0.00001 0.00001 0.00003 1.90946 A8 1.89090 0.00000 -0.00001 0.00003 0.00002 1.89092 A9 1.94338 0.00000 0.00001 -0.00002 -0.00001 1.94337 A10 1.87999 0.00000 0.00001 -0.00002 0.00000 1.87999 A11 1.91937 0.00000 -0.00003 0.00000 -0.00003 1.91934 A12 1.91944 0.00000 0.00001 -0.00001 0.00000 1.91944 A13 2.17833 0.00000 -0.00001 0.00002 0.00001 2.17834 A14 2.01597 -0.00001 0.00000 -0.00003 -0.00004 2.01594 A15 2.08875 0.00000 0.00001 0.00002 0.00002 2.08877 A16 2.12697 0.00000 0.00000 0.00002 0.00002 2.12699 A17 2.12622 0.00000 -0.00001 0.00001 0.00000 2.12622 A18 2.02999 0.00000 0.00001 -0.00002 -0.00001 2.02997 A19 2.17833 0.00000 -0.00001 0.00002 0.00001 2.17834 A20 2.01597 -0.00001 0.00000 -0.00003 -0.00004 2.01594 A21 2.08875 0.00000 0.00001 0.00002 0.00002 2.08877 A22 2.12697 0.00000 0.00000 0.00002 0.00002 2.12699 A23 2.12622 0.00000 -0.00001 0.00001 0.00000 2.12622 A24 2.02999 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09659 0.00000 0.00002 0.00001 0.00002 -1.09656 D3 1.01637 0.00000 0.00002 0.00000 0.00002 1.01640 D4 1.09659 0.00000 -0.00002 -0.00001 -0.00002 1.09656 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.02863 0.00000 0.00001 0.00000 0.00000 -1.02863 D7 -1.01637 0.00000 -0.00002 0.00000 -0.00002 -1.01640 D8 1.02863 0.00000 -0.00001 0.00000 0.00000 1.02863 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.00176 0.00000 0.00048 0.00005 0.00054 -2.00122 D11 1.12191 0.00000 0.00027 0.00007 0.00035 1.12226 D12 0.11768 0.00000 0.00049 0.00006 0.00054 0.11823 D13 -3.04183 0.00000 0.00028 0.00008 0.00035 -3.04147 D14 2.18524 0.00000 0.00049 0.00003 0.00052 2.18577 D15 -0.97427 0.00000 0.00028 0.00005 0.00033 -0.97393 D16 2.00176 0.00000 -0.00048 -0.00005 -0.00054 2.00122 D17 -1.12191 0.00000 -0.00027 -0.00007 -0.00035 -1.12226 D18 -0.11768 0.00000 -0.00049 -0.00006 -0.00054 -0.11823 D19 3.04183 0.00000 -0.00028 -0.00008 -0.00035 3.04147 D20 -2.18524 0.00000 -0.00049 -0.00003 -0.00052 -2.18577 D21 0.97427 0.00000 -0.00028 -0.00005 -0.00033 0.97393 D22 3.12598 0.00000 -0.00005 -0.00005 -0.00010 3.12588 D23 -0.01912 0.00001 0.00001 0.00005 0.00005 -0.01907 D24 0.00300 0.00000 0.00017 -0.00007 0.00010 0.00310 D25 3.14109 0.00001 0.00023 0.00003 0.00025 3.14134 D26 -3.12598 0.00000 0.00005 0.00005 0.00010 -3.12588 D27 0.01912 -0.00001 -0.00001 -0.00005 -0.00005 0.01907 D28 -0.00300 0.00000 -0.00017 0.00007 -0.00010 -0.00310 D29 -3.14109 -0.00001 -0.00023 -0.00003 -0.00025 -3.14134 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000716 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-9.677861D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5529 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4026 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3409 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.3475 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7154 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9717 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.976 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4026 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3409 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.3475 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.7154 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.9717 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.976 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.809 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5068 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6763 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8664 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8237 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3097 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.809 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5068 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6763 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8664 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8237 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3097 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.8297 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.2339 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.8297 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.9364 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.2339 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.9364 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -114.6923 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 64.281 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 6.7427 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -174.2839 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 125.2053 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -55.8214 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 114.6923 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -64.281 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -6.7427 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 174.2839 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -125.2053 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 55.8214 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.1055 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.0956 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.172 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9709 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.1055 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 1.0956 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.172 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9709 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549015 0.391415 0.385045 2 6 0 0.549015 -0.391415 -0.385045 3 1 0 -0.678884 1.368880 -0.067079 4 1 0 -0.209503 0.541773 1.405117 5 1 0 0.678884 -1.368880 0.067079 6 1 0 0.209503 -0.541773 -1.405117 7 6 0 -1.859972 -0.355693 0.382924 8 6 0 -2.960242 0.059229 -0.208283 9 1 0 -1.855715 -1.301243 0.898402 10 1 0 -3.864846 -0.518314 -0.191653 11 1 0 -3.003271 0.996791 -0.731752 12 6 0 1.859972 0.355693 -0.382924 13 6 0 2.960242 -0.059229 0.208283 14 1 0 1.855715 1.301243 -0.898402 15 1 0 3.864846 0.518314 0.191653 16 1 0 3.003271 -0.996791 0.731752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552911 0.000000 3 H 1.084767 2.169671 0.000000 4 H 1.085551 2.156588 1.752651 0.000000 5 H 2.169671 1.084767 3.058898 2.496030 0.000000 6 H 2.156588 1.085551 2.496030 3.040897 1.752651 7 C 1.508901 2.528689 2.138135 2.138778 2.751743 8 C 2.505275 3.542487 2.634335 3.225287 3.918999 9 H 2.199112 2.873630 3.073539 2.522594 2.668307 10 H 3.486392 4.419918 3.705047 4.127347 4.629890 11 H 2.763528 3.829628 2.446020 3.546602 4.448908 12 C 2.528689 1.508901 2.751743 2.741249 2.138135 13 C 3.542487 2.505275 3.918999 3.441061 2.634335 14 H 2.873630 2.199112 2.668307 3.185612 3.073539 15 H 4.419918 3.486392 4.629890 4.251278 3.705047 16 H 3.829628 2.763528 4.448908 3.625260 2.446020 6 7 8 9 10 6 H 0.000000 7 C 2.741249 0.000000 8 C 3.441061 1.316162 0.000000 9 H 3.185612 1.076941 2.072588 0.000000 10 H 4.251278 2.091914 1.073378 2.416155 0.000000 11 H 3.625260 2.092569 1.074659 3.042244 1.824709 12 C 2.138778 3.864010 4.832479 4.265391 5.794309 13 C 3.225287 4.832479 5.936304 5.021186 6.852192 14 H 2.522594 4.265391 5.021186 4.876080 6.044427 15 H 4.127347 5.794309 6.852192 6.044427 7.808307 16 H 3.546602 4.917704 6.128812 4.871366 6.946412 11 12 13 14 15 11 H 0.000000 12 C 4.917704 0.000000 13 C 6.128812 1.316162 0.000000 14 H 4.871366 1.076941 2.072588 0.000000 15 H 6.946412 2.091914 1.073378 2.416155 0.000000 16 H 6.495748 2.092569 1.074659 3.042244 1.824709 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549015 0.391415 0.385045 2 6 0 0.549015 -0.391415 -0.385045 3 1 0 -0.678884 1.368880 -0.067079 4 1 0 -0.209503 0.541773 1.405117 5 1 0 0.678884 -1.368880 0.067079 6 1 0 0.209503 -0.541773 -1.405117 7 6 0 -1.859972 -0.355693 0.382924 8 6 0 -2.960242 0.059229 -0.208283 9 1 0 -1.855715 -1.301243 0.898402 10 1 0 -3.864846 -0.518314 -0.191653 11 1 0 -3.003271 0.996791 -0.731752 12 6 0 1.859972 0.355693 -0.382924 13 6 0 2.960242 -0.059229 0.208283 14 1 0 1.855715 1.301243 -0.898402 15 1 0 3.864846 0.518314 0.191653 16 1 0 3.003271 -0.996791 0.731752 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9069257 1.3637681 1.3465335 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17277 -11.17256 -11.16818 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09909 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52795 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19658 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33425 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43783 0.51321 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85538 0.90359 0.92874 Alpha virt. eigenvalues -- 0.94068 0.98692 0.99997 1.01560 1.01843 Alpha virt. eigenvalues -- 1.09461 1.10508 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21503 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36848 1.39495 1.39598 1.42243 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62116 1.66279 1.72139 Alpha virt. eigenvalues -- 1.76260 1.81094 1.98568 2.16356 2.22779 Alpha virt. eigenvalues -- 2.52946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462906 0.234611 0.391651 0.382646 -0.043503 -0.049127 2 C 0.234611 5.462906 -0.043503 -0.049127 0.391651 0.382646 3 H 0.391651 -0.043503 0.499275 -0.022575 0.002813 -0.001045 4 H 0.382646 -0.049127 -0.022575 0.500983 -0.001045 0.003367 5 H -0.043503 0.391651 0.002813 -0.001045 0.499275 -0.022575 6 H -0.049127 0.382646 -0.001045 0.003367 -0.022575 0.500983 7 C 0.273838 -0.082157 -0.049626 -0.045509 -0.000105 0.000962 8 C -0.080082 0.000763 0.001785 0.000948 0.000182 0.000917 9 H -0.040146 -0.000140 0.002210 -0.000551 0.001404 0.000209 10 H 0.002628 -0.000070 0.000055 -0.000059 0.000000 -0.000010 11 H -0.001949 0.000056 0.002262 0.000058 0.000003 0.000061 12 C -0.082157 0.273838 -0.000105 0.000962 -0.049626 -0.045509 13 C 0.000763 -0.080082 0.000182 0.000917 0.001785 0.000948 14 H -0.000140 -0.040146 0.001404 0.000209 0.002210 -0.000551 15 H -0.000070 0.002628 0.000000 -0.000010 0.000055 -0.000059 16 H 0.000056 -0.001949 0.000003 0.000061 0.002262 0.000058 7 8 9 10 11 12 1 C 0.273838 -0.080082 -0.040146 0.002628 -0.001949 -0.082157 2 C -0.082157 0.000763 -0.000140 -0.000070 0.000056 0.273838 3 H -0.049626 0.001785 0.002210 0.000055 0.002262 -0.000105 4 H -0.045509 0.000948 -0.000551 -0.000059 0.000058 0.000962 5 H -0.000105 0.000182 0.001404 0.000000 0.000003 -0.049626 6 H 0.000962 0.000917 0.000209 -0.000010 0.000061 -0.045509 7 C 5.268813 0.544576 0.398237 -0.051141 -0.054801 0.004458 8 C 0.544576 5.195548 -0.040983 0.396009 0.399799 -0.000055 9 H 0.398237 -0.040983 0.459307 -0.002115 0.002310 -0.000032 10 H -0.051141 0.396009 -0.002115 0.466152 -0.021668 0.000001 11 H -0.054801 0.399799 0.002310 -0.021668 0.469529 -0.000001 12 C 0.004458 -0.000055 -0.000032 0.000001 -0.000001 5.268813 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544576 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398237 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054801 13 14 15 16 1 C 0.000763 -0.000140 -0.000070 0.000056 2 C -0.080082 -0.040146 0.002628 -0.001949 3 H 0.000182 0.001404 0.000000 0.000003 4 H 0.000917 0.000209 -0.000010 0.000061 5 H 0.001785 0.002210 0.000055 0.002262 6 H 0.000948 -0.000551 -0.000059 0.000058 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544576 0.398237 -0.051141 -0.054801 13 C 5.195548 -0.040983 0.396009 0.399799 14 H -0.040983 0.459307 -0.002115 0.002310 15 H 0.396009 -0.002115 0.466152 -0.021668 16 H 0.399799 0.002310 -0.021668 0.469529 Mulliken charges: 1 1 C -0.451924 2 C -0.451924 3 H 0.215212 4 H 0.228726 5 H 0.215212 6 H 0.228726 7 C -0.207456 8 C -0.419408 9 H 0.220289 10 H 0.210219 11 H 0.204342 12 C -0.207456 13 C -0.419408 14 H 0.220289 15 H 0.210219 16 H 0.204342 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007986 2 C -0.007986 7 C 0.012833 8 C -0.004847 12 C 0.012833 13 C -0.004847 Electronic spatial extent (au): = 910.3188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9041 YY= -37.7331 ZZ= -40.5493 XY= 0.7037 XZ= 1.4841 YZ= -2.5927 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1581 YY= 1.3291 ZZ= -1.4872 XY= 0.7037 XZ= 1.4841 YZ= -2.5927 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.4421 YYYY= -96.5797 ZZZZ= -90.8716 XXXY= 11.0844 XXXZ= 34.0527 YYYX= -10.4114 YYYZ= -1.5722 ZZZX= 6.0943 ZZZY= 3.3381 XXYY= -189.2947 XXZZ= -211.3027 YYZZ= -30.6074 XXYZ= -13.5386 YYXZ= 1.7107 ZZXY= -3.9329 N-N= 2.130913890147D+02 E-N=-9.643575277263D+02 KE= 2.312826180801D+02 Symmetry AG KE= 1.171598560339D+02 Symmetry AU KE= 1.141227620462D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RHF|3-21G|C6H10|BL2011|13-Mar-2014 |0||# opt hf/3-21g geom=connectivity||opt_anti_reorganiseH_bchl||0,1|C ,-0.5490147183,0.3914152253,0.3850454655|C,0.5490147183,-0.3914152253, -0.3850454655|H,-0.6788835274,1.3688795174,-0.067079172|H,-0.2095031,0 .541772608,1.4051172509|H,0.6788835274,-1.3688795174,0.067079172|H,0.2 095031,-0.541772608,-1.4051172509|C,-1.8599717604,-0.355692907,0.38292 43004|C,-2.9602424421,0.0592293136,-0.2082827494|H,-1.8557148731,-1.30 12434511,0.8984022584|H,-3.8648460926,-0.5183142432,-0.1916532245|H,-3 .0032706059,0.9967907783,-0.7317517306|C,1.8599717604,0.355692907,-0.3 829243004|C,2.9602424421,-0.0592293136,0.2082827494|H,1.8557148731,1.3 012434511,-0.8984022584|H,3.8648460926,0.5183142432,0.1916532245|H,3.0 032706059,-0.9967907783,0.7317517306||Version=EM64W-G09RevD.01|State=1 -AG|HF=-231.6925353|RMSD=4.600e-009|RMSF=6.998e-006|Dipole=0.,0.,0.|Qu adrupole=0.1175316,0.9881382,-1.1056698,0.5231732,1.1033604,-1.9275723 |PG=CI [X(C6H10)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 22:20:29 2014.