Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4628. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\anti2_reroptimized.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95624 0.21895 -0.14653 H 2.97488 1.29341 -0.15382 H 3.87296 -0.27455 -0.40775 C 1.8702 -0.45418 0.16909 H 1.89026 -1.53091 0.16536 C 0.54387 0.16975 0.5274 H 0.21005 -0.19759 1.49283 H 0.64951 1.24674 0.60256 C -0.54387 -0.16975 -0.5274 H -0.64951 -1.24674 -0.60256 H -0.21005 0.19759 -1.49283 C -1.8702 0.45418 -0.16909 H -1.89026 1.53091 -0.16536 C -2.95624 -0.21895 0.14653 H -2.97488 -1.29341 0.15382 H -3.87296 0.27455 0.40775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6797 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5065 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9726 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9612 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3445 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4122 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4122 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9612 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9897 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0921 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1899 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1081 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2257 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7722 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.8156 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2691 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2398 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9374 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8228 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9374 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8228 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2398 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2899 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2691 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8156 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2257 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0921 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1081 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956243 0.218949 -0.146530 2 1 0 2.974882 1.293409 -0.153823 3 1 0 3.872959 -0.274552 -0.407748 4 6 0 1.870201 -0.454176 0.169087 5 1 0 1.890260 -1.530907 0.165356 6 6 0 0.543872 0.169748 0.527397 7 1 0 0.210047 -0.197587 1.492832 8 1 0 0.649511 1.246742 0.602559 9 6 0 -0.543872 -0.169748 -0.527397 10 1 0 -0.649511 -1.246742 -0.602559 11 1 0 -0.210047 0.197587 -1.492832 12 6 0 -1.870201 0.454176 -0.169087 13 1 0 -1.890260 1.530907 -0.165356 14 6 0 -2.956243 -0.218949 0.146530 15 1 0 -2.974882 -1.293409 0.153823 16 1 0 -3.872959 0.274552 0.407748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073381 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072581 3.042210 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 3.225307 3.546668 4.127354 2.138749 2.522508 8 H 2.634105 2.445740 3.704818 2.138014 3.073424 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448590 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251031 2.741204 3.185681 12 C 4.832225 4.917252 5.794125 3.863944 4.265380 13 H 5.020974 4.870948 6.044264 4.265380 4.876105 14 C 5.935919 6.128269 6.851884 4.832225 5.020974 15 H 6.128269 6.495072 6.945959 4.917252 4.870948 16 H 6.851884 6.945959 7.808059 5.794125 6.044264 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156501 2.169656 0.000000 10 H 2.169656 2.496043 3.058959 1.084770 0.000000 11 H 2.156501 3.040860 2.496043 1.085559 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138014 13 H 2.873614 3.185681 2.668497 2.199104 3.073424 14 C 3.542168 3.440695 3.918887 2.505221 2.634105 15 H 3.829101 3.624575 4.448590 2.763418 2.445740 16 H 4.419694 4.251031 4.629885 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 3.546668 2.092521 3.042210 1.074646 0.000000 16 H 4.127354 2.091900 2.416189 1.073381 1.824698 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 2.956243 0.218949 -0.146530 2 1 0 2.974882 1.293409 -0.153823 3 1 0 3.872959 -0.274552 -0.407748 4 6 0 1.870201 -0.454176 0.169087 5 1 0 1.890260 -1.530907 0.165356 6 6 0 0.543872 0.169748 0.527397 7 1 0 0.210047 -0.197587 1.492832 8 1 0 0.649511 1.246742 0.602559 9 6 0 -0.543872 -0.169748 -0.527397 10 1 0 -0.649511 -1.246742 -0.602559 11 1 0 -0.210047 0.197587 -1.492832 12 6 0 -1.870201 0.454176 -0.169087 13 1 0 -1.890260 1.530907 -0.165356 14 6 0 -2.956243 -0.218949 0.146530 15 1 0 -2.974882 -1.293409 0.153823 16 1 0 -3.872959 0.274552 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053259 1.3639166 1.3466840 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976922284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (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) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609546958 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68471 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993751 0.370518 0.366701 0.696107 -0.049094 -0.032575 2 H 0.370518 0.575951 -0.045748 -0.035490 0.006652 -0.013615 3 H 0.366701 -0.045748 0.570552 -0.024943 -0.008986 0.005339 4 C 0.696107 -0.035490 -0.024943 4.758324 0.368938 0.389218 5 H -0.049094 0.006652 -0.008986 0.368938 0.610586 -0.057386 6 C -0.032575 -0.013615 0.005339 0.389218 -0.057386 5.051629 7 H 0.001487 0.000174 -0.000224 -0.031323 -0.002378 0.364679 8 H -0.007222 0.007242 0.000047 -0.037343 0.005550 0.369321 9 C -0.002432 0.000234 -0.000113 -0.043179 -0.001888 0.355126 10 H 0.000078 0.000025 0.000005 -0.002162 0.003953 -0.038300 11 H 0.002029 0.000101 -0.000066 0.000363 -0.000183 -0.043136 12 C -0.000024 -0.000013 0.000002 0.004245 0.000007 -0.043179 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001888 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002432 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001487 -0.007222 -0.002432 0.000078 0.002029 -0.000024 2 H 0.000174 0.007242 0.000234 0.000025 0.000101 -0.000013 3 H -0.000224 0.000047 -0.000113 0.000005 -0.000066 0.000002 4 C -0.031323 -0.037343 -0.043179 -0.002162 0.000363 0.004245 5 H -0.002378 0.005550 -0.001888 0.003953 -0.000183 0.000007 6 C 0.364679 0.369321 0.355126 -0.038300 -0.043136 -0.043179 7 H 0.592129 -0.035778 -0.043136 -0.004714 0.006384 0.000363 8 H -0.035778 0.594867 -0.038300 0.005537 -0.004714 -0.002162 9 C -0.043136 -0.038300 5.051629 0.369321 0.364679 0.389218 10 H -0.004714 0.005537 0.369321 0.594867 -0.035778 -0.037343 11 H 0.006384 -0.004714 0.364679 -0.035778 0.592129 -0.031323 12 C 0.000363 -0.002162 0.389218 -0.037343 -0.031323 4.758324 13 H -0.000183 0.003953 -0.057386 0.005550 -0.002378 0.368938 14 C 0.002029 0.000078 -0.032575 -0.007222 0.001487 0.696107 15 H 0.000101 0.000025 -0.013615 0.007242 0.000174 -0.035490 16 H -0.000066 0.000005 0.005339 0.000047 -0.000224 -0.024943 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002432 0.000234 -0.000113 7 H -0.000183 0.002029 0.000101 -0.000066 8 H 0.003953 0.000078 0.000025 0.000005 9 C -0.057386 -0.032575 -0.013615 0.005339 10 H 0.005550 -0.007222 0.007242 0.000047 11 H -0.002378 0.001487 0.000174 -0.000224 12 C 0.368938 0.696107 -0.035490 -0.024943 13 H 0.610586 -0.049094 0.006652 -0.008986 14 C -0.049094 4.993751 0.370518 0.366701 15 H 0.006652 0.370518 0.575951 -0.045748 16 H -0.008986 0.366701 -0.045748 0.570552 Mulliken charges: 1 1 C -0.339323 2 H 0.133969 3 H 0.137432 4 C -0.042728 5 H 0.124223 6 C -0.302923 7 H 0.150457 8 H 0.138894 9 C -0.302923 10 H 0.138894 11 H 0.150457 12 C -0.042728 13 H 0.124223 14 C -0.339323 15 H 0.133969 16 H 0.137432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067922 4 C 0.081495 6 C -0.013573 9 C -0.013573 12 C 0.081495 14 C -0.067922 Electronic spatial extent (au): = 908.1606 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= -38.4335 YY= -35.6269 ZZ= -40.3330 XY= -0.1192 XZ= -1.2060 YZ= -0.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2019 XY= -0.1192 XZ= -1.2060 YZ= -0.2611 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= -1014.9048 YYYY= -98.7788 ZZZZ= -86.3313 XXXY= -6.2960 XXXZ= -27.8050 YYYX= 0.9405 YYYZ= -0.2305 ZZZX= 0.1012 ZZZY= -1.1442 XXYY= -182.6309 XXZZ= -209.6561 YYZZ= -33.1645 XXYZ= 1.1649 YYXZ= -0.2582 ZZXY= -0.1614 N-N= 2.130976922284D+02 E-N=-9.683960588939D+02 KE= 2.325014270094D+02 Symmetry AG KE= 1.178149136559D+02 Symmetry AU KE= 1.146865133534D+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 0.010377695 0.004742536 -0.002937837 2 1 0.000128188 0.010017366 0.000021936 3 1 0.008663554 -0.004420310 -0.002541652 4 6 -0.019034700 0.001574709 0.007180120 5 1 0.000419746 -0.010248484 -0.000314340 6 6 0.003641558 -0.008506734 -0.012490308 7 1 -0.002843669 -0.002113332 0.007755321 8 1 0.000975770 0.008108446 0.001376089 9 6 -0.003641558 0.008506734 0.012490308 10 1 -0.000975770 -0.008108446 -0.001376089 11 1 0.002843669 0.002113332 -0.007755321 12 6 0.019034700 -0.001574709 -0.007180120 13 1 -0.000419746 0.010248484 0.000314340 14 6 -0.010377695 -0.004742536 0.002937837 15 1 -0.000128188 -0.010017366 -0.000021936 16 1 -0.008663554 0.004420310 0.002541652 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034700 RMS 0.007201920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022416533 RMS 0.005336307 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.27046076D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358260 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008921 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001698 ClnCor: largest displacement from symmetrization is 9.74D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R2 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R3 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R4 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R5 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R6 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R7 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R8 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R9 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R10 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R11 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R12 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R13 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R14 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R15 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 A1 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A2 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A3 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A4 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A5 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A6 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A7 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A8 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A9 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A10 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A11 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A12 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A13 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A14 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A15 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A16 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A17 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A18 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A19 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A20 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A21 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A22 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A23 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A24 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 D1 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 D2 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D3 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00311 D4 -3.12603 0.00010 0.00000 0.00336 0.00335 -3.12267 D5 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D6 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11754 D7 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D8 0.97417 0.00062 0.00000 0.01843 0.01843 0.99260 D9 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D10 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D11 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D12 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09646 -0.00083 0.00000 -0.01309 -0.01311 -1.10957 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09646 0.00083 0.00000 0.01309 0.01311 1.10957 D19 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D20 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D21 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D22 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 D23 0.11820 0.00060 0.00000 -0.00064 -0.00065 0.11754 D24 -0.97417 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D25 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D26 -0.01906 -0.00009 0.00000 -0.00329 -0.00329 -0.02235 D27 3.12603 -0.00010 0.00000 -0.00336 -0.00335 3.12267 D28 3.14141 -0.00003 0.00000 -0.00014 -0.00014 3.14127 D29 0.00331 -0.00003 0.00000 -0.00021 -0.00021 0.00311 Item Value Threshold Converged? Maximum Force 0.022417 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.078270 0.001800 NO RMS Displacement 0.023548 0.001200 NO Predicted change in Energy=-2.162201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986686 0.224018 -0.145455 2 1 0 3.011224 1.312680 -0.148681 3 1 0 3.914378 -0.279236 -0.408398 4 6 0 1.879408 -0.452447 0.167890 5 1 0 1.898223 -1.543923 0.159064 6 6 0 0.551266 0.168976 0.520069 7 1 0 0.216486 -0.193708 1.501010 8 1 0 0.661034 1.257639 0.597674 9 6 0 -0.551266 -0.168976 -0.520069 10 1 0 -0.661034 -1.257639 -0.597674 11 1 0 -0.216486 0.193708 -1.501010 12 6 0 -1.879408 0.452447 -0.167890 13 1 0 -1.898223 1.543923 -0.159064 14 6 0 -2.986686 -0.224018 0.145455 15 1 0 -3.011224 -1.312680 0.148680 16 1 0 -3.914378 0.279236 0.408398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088943 0.000000 3 H 1.087665 1.848605 0.000000 4 C 1.334861 2.120589 2.122077 0.000000 5 H 2.098356 3.081178 2.446697 1.091674 0.000000 6 C 2.525317 2.794043 3.517594 1.508031 2.208765 7 H 3.249516 3.577883 4.162638 2.146966 2.540106 8 H 2.651277 2.466468 3.736096 2.143255 3.093827 9 C 3.579369 3.876153 4.468400 2.542010 2.889930 10 H 3.963038 4.504843 4.682680 2.772772 2.684103 11 H 3.478327 3.674099 4.299013 2.755996 3.201125 12 C 4.871504 4.965747 5.844755 3.880757 4.285194 13 H 5.060106 4.914901 6.096918 4.285194 4.903978 14 C 5.997211 6.198619 6.923473 4.871504 5.060106 15 H 6.198619 6.576535 7.024407 4.965747 4.914901 16 H 6.923473 7.024407 7.891037 5.844755 6.096918 6 7 8 9 10 6 C 0.000000 7 H 1.098118 0.000000 8 H 1.096931 1.766366 0.000000 9 C 1.552957 2.162132 2.180424 0.000000 10 H 2.180424 2.511268 3.082750 1.096931 0.000000 11 H 2.162132 3.057725 2.511268 1.098118 1.766366 12 C 2.542010 2.755996 2.772772 1.508031 2.143255 13 H 2.889930 3.201125 2.684103 2.208765 3.093827 14 C 3.579369 3.478327 3.963038 2.525317 2.651277 15 H 3.876153 3.674099 4.504843 2.794043 2.466468 16 H 4.468400 4.299013 4.682680 3.517594 3.736096 11 12 13 14 15 11 H 0.000000 12 C 2.146966 0.000000 13 H 2.540106 1.091674 0.000000 14 C 3.249516 1.334861 2.098356 0.000000 15 H 3.577883 2.120589 3.081178 1.088943 0.000000 16 H 4.162638 2.122077 2.446697 1.087665 1.848605 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 2.986686 0.224018 -0.145455 2 1 0 3.011224 1.312680 -0.148680 3 1 0 3.914378 -0.279236 -0.408398 4 6 0 1.879408 -0.452447 0.167890 5 1 0 1.898223 -1.543923 0.159064 6 6 0 0.551266 0.168976 0.520069 7 1 0 0.216486 -0.193708 1.501010 8 1 0 0.661034 1.257639 0.597674 9 6 0 -0.551266 -0.168976 -0.520069 10 1 0 -0.661034 -1.257639 -0.597674 11 1 0 -0.216486 0.193708 -1.501010 12 6 0 -1.879408 0.452447 -0.167890 13 1 0 -1.898223 1.543923 -0.159064 14 6 0 -2.986686 -0.224018 0.145455 15 1 0 -3.011224 -1.312680 0.148680 16 1 0 -3.914378 0.279236 0.408398 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635581 1.3408389 1.3227249 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4188901527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\anti2_reroptimized.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000093 -0.000315 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612480 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548964 -0.000960029 0.000245156 2 1 -0.000348231 -0.000287412 0.000044734 3 1 -0.000530915 -0.000032441 0.000320303 4 6 -0.000956117 0.001787419 0.000346648 5 1 0.000668389 0.000003599 -0.000371680 6 6 0.001053399 -0.001717868 -0.002956377 7 1 0.000041382 0.000276911 0.000764873 8 1 -0.000188461 0.000443027 0.000374510 9 6 -0.001053399 0.001717868 0.002956377 10 1 0.000188461 -0.000443027 -0.000374510 11 1 -0.000041382 -0.000276911 -0.000764873 12 6 0.000956117 -0.001787419 -0.000346648 13 1 -0.000668389 -0.000003599 0.000371680 14 6 0.000548964 0.000960029 -0.000245156 15 1 0.000348231 0.000287412 -0.000044734 16 1 0.000530915 0.000032441 -0.000320303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956377 RMS 0.000924774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975002 RMS 0.000581611 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3640D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30854 0.31460 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62905 0.67106 RFO step: Lambda=-9.79877200D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874291 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 3.17D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R2 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R3 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R4 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R6 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R7 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R8 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R9 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R10 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R11 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R12 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 A1 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A3 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A4 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A5 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A7 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A8 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A9 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A10 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A11 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A12 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A13 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A14 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A15 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A16 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A17 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A18 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A19 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A20 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A23 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A24 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 D1 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 D2 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D3 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 D4 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D5 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D6 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D7 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D8 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D9 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D10 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09366 D11 1.00953 -0.00022 0.00013 -0.00406 -0.00394 1.00559 D12 -1.02249 0.00005 -0.00011 0.00154 0.00142 -1.02107 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02249 -0.00005 0.00011 -0.00154 -0.00142 1.02107 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D19 -1.00953 0.00022 -0.00013 0.00406 0.00394 -1.00559 D20 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09366 D21 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D22 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 D23 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D24 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D25 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D26 -0.02235 0.00008 0.00006 0.00305 0.00311 -0.01924 D27 3.12267 0.00017 0.00006 0.00588 0.00594 3.12861 D28 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 D29 0.00311 0.00010 0.00000 0.00245 0.00246 0.00556 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025129 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-5.058659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987730 0.223907 -0.142819 2 1 0 3.013660 1.312404 -0.139451 3 1 0 3.914947 -0.281394 -0.401664 4 6 0 1.878208 -0.450488 0.161600 5 1 0 1.899099 -1.542160 0.145766 6 6 0 0.553898 0.171349 0.514322 7 1 0 0.225566 -0.183401 1.501559 8 1 0 0.662808 1.261303 0.587590 9 6 0 -0.553898 -0.171349 -0.514322 10 1 0 -0.662808 -1.261303 -0.587590 11 1 0 -0.225566 0.183401 -1.501559 12 6 0 -1.878208 0.450488 -0.161600 13 1 0 -1.899099 1.542160 -0.145766 14 6 0 -2.987730 -0.223907 0.142819 15 1 0 -3.013660 -1.312404 0.139451 16 1 0 -3.914947 0.281394 0.401664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088811 0.000000 3 H 1.087227 1.849666 0.000000 4 C 1.333611 2.118413 2.119945 0.000000 5 H 2.094610 3.077683 2.439847 1.091987 0.000000 6 C 2.521533 2.789239 3.512927 1.504955 2.209415 7 H 3.240282 3.564241 4.152516 2.144307 2.546589 8 H 2.648575 2.461241 3.732954 2.142171 3.095647 9 C 3.582928 3.881949 4.471619 2.539671 2.886526 10 H 3.966118 4.510124 4.685150 2.770463 2.679563 11 H 3.488995 3.690877 4.309251 2.755680 3.194595 12 C 4.871246 4.967269 5.844135 3.876451 4.281724 13 H 5.061511 4.918132 6.098685 4.281724 4.901462 14 C 5.999020 6.201339 6.924356 4.871246 5.061511 15 H 6.201339 6.579969 7.025765 4.967269 4.918132 16 H 6.924356 7.025765 7.891090 5.844135 6.098685 6 7 8 9 10 6 C 0.000000 7 H 1.099221 0.000000 8 H 1.097829 1.764565 0.000000 9 C 1.550085 2.161362 2.178779 0.000000 10 H 2.178779 2.513091 3.082507 1.097829 0.000000 11 H 2.161362 3.058886 2.513091 1.099221 1.764565 12 C 2.539671 2.755680 2.770463 1.504955 2.142171 13 H 2.886526 3.194595 2.679563 2.209415 3.095647 14 C 3.582928 3.488995 3.966118 2.521533 2.648575 15 H 3.881949 3.690877 4.510124 2.789239 2.461241 16 H 4.471619 4.309251 4.685150 3.512927 3.732954 11 12 13 14 15 11 H 0.000000 12 C 2.144307 0.000000 13 H 2.546589 1.091987 0.000000 14 C 3.240282 1.333611 2.094610 0.000000 15 H 3.564241 2.118413 3.077683 1.088811 0.000000 16 H 4.152516 2.119945 2.439847 1.087227 1.849666 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 2.987730 0.223907 -0.142819 2 1 0 3.013660 1.312404 -0.139451 3 1 0 3.914947 -0.281394 -0.401664 4 6 0 1.878208 -0.450488 0.161600 5 1 0 1.899099 -1.542160 0.145766 6 6 0 0.553898 0.171349 0.514322 7 1 0 0.225566 -0.183401 1.501559 8 1 0 0.662808 1.261303 0.587590 9 6 0 -0.553898 -0.171349 -0.514322 10 1 0 -0.662808 -1.261303 -0.587590 11 1 0 -0.225566 0.183401 -1.501559 12 6 0 -1.878208 0.450488 -0.161600 13 1 0 -1.899099 1.542160 -0.145766 14 6 0 -2.987730 -0.223907 0.142819 15 1 0 -3.013660 -1.312404 0.139451 16 1 0 -3.914947 0.281394 0.401664 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032652 1.3411168 1.3222543 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5715544954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\anti2_reroptimized.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 -0.000186 -0.000076 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611679288 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276417 -0.000057919 0.000121459 2 1 -0.000071391 -0.000189842 -0.000048712 3 1 -0.000231142 0.000049426 0.000102016 4 6 -0.000290847 0.000293843 0.000188153 5 1 0.000115300 0.000135414 -0.000178345 6 6 0.000127227 -0.000549872 -0.000952847 7 1 0.000045124 0.000183684 0.000192407 8 1 -0.000021242 -0.000014011 0.000095354 9 6 -0.000127227 0.000549872 0.000952847 10 1 0.000021242 0.000014011 -0.000095354 11 1 -0.000045124 -0.000183684 -0.000192407 12 6 0.000290847 -0.000293843 -0.000188153 13 1 -0.000115300 -0.000135414 0.000178345 14 6 -0.000276417 0.000057919 -0.000121459 15 1 0.000071391 0.000189842 0.000048712 16 1 0.000231142 -0.000049426 -0.000102016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952847 RMS 0.000272571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399987 RMS 0.000140718 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.68D-05 DEPred=-5.06D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6575D-01 1.7669D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00648 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04986 0.05405 0.09175 0.09291 Eigenvalues --- 0.12813 0.12878 0.15539 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21294 0.21948 Eigenvalues --- 0.22000 0.22036 0.27178 0.31460 0.31843 Eigenvalues --- 0.35055 0.35331 0.35424 0.35479 0.36369 Eigenvalues --- 0.36432 0.36649 0.36713 0.36806 0.37327 Eigenvalues --- 0.62905 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63825156D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50040 -0.50040 Iteration 1 RMS(Cart)= 0.01124729 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 4.57D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R5 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R6 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R7 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R8 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 R9 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R10 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R11 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R12 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R13 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 A1 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A2 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A3 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A4 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A5 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A6 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A7 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A8 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A9 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A10 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A11 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A12 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A13 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A14 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A15 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A16 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A17 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A18 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A19 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A20 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A21 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A22 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A23 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A24 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 D2 0.01924 -0.00007 -0.00155 -0.00231 -0.00387 0.01538 D3 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 D4 -3.12861 -0.00004 -0.00297 0.00008 -0.00288 -3.13149 D5 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D6 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D7 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D8 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D9 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D10 -1.09366 0.00007 0.00698 0.01229 0.01927 -1.07440 D11 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 D12 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11493 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11493 0.00011 0.00268 0.00151 0.00419 1.11913 D19 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D20 1.09366 -0.00007 -0.00698 -0.01229 -0.01927 1.07440 D21 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D22 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D23 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D24 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D25 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D26 -0.01924 0.00007 0.00155 0.00231 0.00387 -0.01538 D27 3.12861 0.00004 0.00297 -0.00008 0.00288 3.13149 D28 3.14090 0.00005 -0.00019 0.00206 0.00187 -3.14041 D29 0.00556 0.00002 0.00123 -0.00034 0.00089 0.00646 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030799 0.001800 NO RMS Displacement 0.011240 0.001200 NO Predicted change in Energy=-1.621318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993470 0.224470 -0.138485 2 1 0 3.022961 1.312552 -0.127727 3 1 0 3.919362 -0.283124 -0.395767 4 6 0 1.879783 -0.447617 0.154852 5 1 0 1.899223 -1.539065 0.129468 6 6 0 0.557351 0.174820 0.508188 7 1 0 0.235899 -0.170449 1.501625 8 1 0 0.666133 1.265486 0.574422 9 6 0 -0.557351 -0.174820 -0.508188 10 1 0 -0.666133 -1.265486 -0.574422 11 1 0 -0.235899 0.170449 -1.501625 12 6 0 -1.879783 0.447617 -0.154852 13 1 0 -1.899223 1.539065 -0.129468 14 6 0 -2.993470 -0.224470 0.138485 15 1 0 -3.022961 -1.312552 0.127727 16 1 0 -3.919362 0.283124 0.395767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086794 1.849747 0.000000 4 C 1.333435 2.117759 2.118991 0.000000 5 H 2.092661 3.075818 2.436026 1.091916 0.000000 6 C 2.520978 2.788916 3.511405 1.503695 2.209401 7 H 3.232665 3.552717 4.144960 2.143122 2.553932 8 H 2.647348 2.459648 3.731348 2.140959 3.095803 9 C 3.592276 3.895595 4.479434 2.540406 2.881410 10 H 3.975262 4.522746 4.692944 2.771721 2.674203 11 H 3.505694 3.716472 4.323754 2.757178 3.184595 12 C 4.878387 4.978528 5.849966 3.877073 4.278858 13 H 5.066230 4.927394 6.103051 4.278858 4.895929 14 C 6.010135 6.215364 6.933695 4.878387 5.066230 15 H 6.215364 6.596181 7.037729 4.978528 4.927394 16 H 6.933695 7.037729 7.898909 5.849966 6.103051 6 7 8 9 10 6 C 0.000000 7 H 1.099754 0.000000 8 H 1.098076 1.762588 0.000000 9 C 1.548493 2.160697 2.177944 0.000000 10 H 2.177944 2.514506 3.082304 1.098076 0.000000 11 H 2.160697 3.059136 2.514506 1.099754 1.762588 12 C 2.540406 2.757178 2.771721 1.503695 2.140959 13 H 2.881410 3.184595 2.674203 2.209401 3.095803 14 C 3.592276 3.505694 3.975262 2.520978 2.647348 15 H 3.895595 3.716472 4.522746 2.788916 2.459648 16 H 4.479434 4.323754 4.692944 3.511405 3.731348 11 12 13 14 15 11 H 0.000000 12 C 2.143122 0.000000 13 H 2.553932 1.091916 0.000000 14 C 3.232665 1.333435 2.092661 0.000000 15 H 3.552717 2.117759 3.075818 1.088535 0.000000 16 H 4.144960 2.118991 2.436026 1.086794 1.849747 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 2.993470 0.224470 -0.138485 2 1 0 3.022961 1.312552 -0.127727 3 1 0 3.919362 -0.283124 -0.395767 4 6 0 1.879783 -0.447617 0.154852 5 1 0 1.899223 -1.539065 0.129468 6 6 0 0.557351 0.174820 0.508188 7 1 0 0.235899 -0.170449 1.501625 8 1 0 0.666133 1.265486 0.574422 9 6 0 -0.557351 -0.174820 -0.508188 10 1 0 -0.666133 -1.265486 -0.574422 11 1 0 -0.235899 0.170449 -1.501625 12 6 0 -1.879783 0.447617 -0.154852 13 1 0 -1.899223 1.539065 -0.129468 14 6 0 -2.993470 -0.224470 0.138485 15 1 0 -3.022961 -1.312552 0.127727 16 1 0 -3.919362 0.283124 0.395767 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656679 1.3376746 1.3180011 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5520307754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\anti2_reroptimized.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 -0.000099 -0.000174 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698336 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032465 0.000150374 0.000069404 2 1 0.000048046 -0.000001175 -0.000030675 3 1 0.000037864 -0.000000845 0.000022194 4 6 0.000187502 -0.000243041 -0.000139024 5 1 -0.000112247 0.000029099 -0.000013910 6 6 -0.000321965 0.000217854 0.000245248 7 1 0.000064965 0.000003282 -0.000044924 8 1 0.000021692 -0.000064564 -0.000080546 9 6 0.000321965 -0.000217854 -0.000245248 10 1 -0.000021692 0.000064564 0.000080546 11 1 -0.000064965 -0.000003282 0.000044924 12 6 -0.000187502 0.000243041 0.000139024 13 1 0.000112247 -0.000029099 0.000013910 14 6 -0.000032465 -0.000150374 -0.000069404 15 1 -0.000048046 0.000001175 0.000030675 16 1 -0.000037864 0.000000845 -0.000022194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321965 RMS 0.000127393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224052 RMS 0.000062745 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= -1.90D-05 DEPred=-1.62D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 5.6575D-01 2.1505D-01 Trust test= 1.17D+00 RLast= 7.17D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09190 0.09333 Eigenvalues --- 0.12841 0.12905 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16884 0.21795 0.21943 Eigenvalues --- 0.22000 0.22044 0.27207 0.31460 0.33656 Eigenvalues --- 0.35280 0.35331 0.35424 0.35803 0.36369 Eigenvalues --- 0.36521 0.36649 0.36751 0.36806 0.37485 Eigenvalues --- 0.62905 0.69582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.78338891D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35996 -0.47861 0.11864 Iteration 1 RMS(Cart)= 0.00604112 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 2.16D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R3 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R4 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R5 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R6 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R7 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R8 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R9 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R10 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R11 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R12 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R13 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 A1 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A2 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A3 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A4 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A5 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A6 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A7 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A8 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A9 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A10 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A11 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A12 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A13 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A14 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A15 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A16 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A17 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A18 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A19 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A20 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A21 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A22 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A23 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 D1 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 D2 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D3 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D4 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D5 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D6 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D7 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D8 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D9 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D10 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D11 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D12 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11913 0.00005 -0.00087 0.00109 0.00021 -1.11891 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11913 -0.00005 0.00087 -0.00109 -0.00021 1.11891 D19 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D20 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D21 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D22 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 D23 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D24 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D25 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D26 -0.01538 0.00003 0.00102 0.00112 0.00215 -0.01323 D27 3.13149 0.00003 0.00033 0.00231 0.00264 3.13413 D28 -3.14041 0.00000 0.00072 -0.00085 -0.00014 -3.14055 D29 0.00646 0.00001 0.00003 0.00033 0.00036 0.00681 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015941 0.001800 NO RMS Displacement 0.006039 0.001200 NO Predicted change in Energy=-2.414541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996418 0.224936 -0.136507 2 1 0 3.028368 1.312871 -0.121183 3 1 0 3.922016 -0.283698 -0.392749 4 6 0 1.880513 -0.446224 0.150774 5 1 0 1.897728 -1.537581 0.121032 6 6 0 0.558788 0.177182 0.505467 7 1 0 0.241203 -0.163989 1.501609 8 1 0 0.667563 1.268116 0.566857 9 6 0 -0.558788 -0.177182 -0.505467 10 1 0 -0.667563 -1.268116 -0.566857 11 1 0 -0.241203 0.163989 -1.501609 12 6 0 -1.880513 0.446224 -0.150774 13 1 0 -1.897728 1.537581 -0.121032 14 6 0 -2.996418 -0.224936 0.136507 15 1 0 -3.028368 -1.312871 0.121183 16 1 0 -3.922016 0.283698 0.392749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088512 0.000000 3 H 1.086785 1.849700 0.000000 4 C 1.333503 2.118006 2.118860 0.000000 5 H 2.092824 3.076052 2.435968 1.091898 0.000000 6 C 2.521201 2.789499 3.511482 1.503795 2.209290 7 H 3.228916 3.547233 4.141414 2.142837 2.556720 8 H 2.646982 2.459432 3.731011 2.140872 3.095803 9 C 3.596849 3.903284 4.483487 2.540320 2.877091 10 H 3.979844 4.529904 4.697194 2.771857 2.669554 11 H 3.514173 3.730362 4.331557 2.757609 3.178573 12 C 4.881970 4.984884 5.853263 3.877204 4.276033 13 H 5.067143 4.931219 6.104122 4.276033 4.890879 14 C 6.015897 6.223288 6.938898 4.881970 5.067143 15 H 6.223288 6.605856 7.044940 4.984884 4.931219 16 H 6.938898 7.044940 7.903657 5.853263 6.104122 6 7 8 9 10 6 C 0.000000 7 H 1.099799 0.000000 8 H 1.098061 1.762518 0.000000 9 C 1.548075 2.160674 2.177774 0.000000 10 H 2.177774 2.514657 3.082262 1.098061 0.000000 11 H 2.160674 3.059346 2.514657 1.099799 1.762518 12 C 2.540320 2.757609 2.771857 1.503795 2.140872 13 H 2.877091 3.178573 2.669554 2.209290 3.095803 14 C 3.596849 3.514173 3.979844 2.521201 2.646982 15 H 3.903284 3.730362 4.529904 2.789499 2.459432 16 H 4.483487 4.331557 4.697194 3.511482 3.731011 11 12 13 14 15 11 H 0.000000 12 C 2.142837 0.000000 13 H 2.556720 1.091898 0.000000 14 C 3.228916 1.333503 2.092824 0.000000 15 H 3.547233 2.118006 3.076052 1.088512 0.000000 16 H 4.141414 2.118860 2.435968 1.086785 1.849700 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 2.996418 0.224936 -0.136507 2 1 0 3.028368 1.312871 -0.121183 3 1 0 3.922016 -0.283698 -0.392749 4 6 0 1.880513 -0.446224 0.150774 5 1 0 1.897728 -1.537581 0.121032 6 6 0 0.558788 0.177182 0.505467 7 1 0 0.241203 -0.163989 1.501609 8 1 0 0.667563 1.268116 0.566857 9 6 0 -0.558788 -0.177182 -0.505467 10 1 0 -0.667563 -1.268116 -0.566857 11 1 0 -0.241203 0.163989 -1.501609 12 6 0 -1.880513 0.446224 -0.150774 13 1 0 -1.897728 1.537581 -0.121032 14 6 0 -2.996418 -0.224936 0.136507 15 1 0 -3.028368 -1.312871 0.121183 16 1 0 -3.922016 0.283698 0.392749 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390039 1.3359583 1.3158066 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5194938539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\anti2_reroptimized.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000084 -0.000105 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611701940 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030545 0.000046447 0.000066054 2 1 0.000024963 0.000005117 -0.000021330 3 1 0.000042977 0.000005906 -0.000021386 4 6 0.000226828 -0.000129050 -0.000047924 5 1 -0.000081315 0.000015097 -0.000004225 6 6 -0.000183610 0.000186001 0.000221068 7 1 0.000032566 -0.000013930 -0.000052998 8 1 0.000015310 -0.000050311 -0.000059165 9 6 0.000183610 -0.000186001 -0.000221068 10 1 -0.000015310 0.000050311 0.000059165 11 1 -0.000032566 0.000013930 0.000052998 12 6 -0.000226828 0.000129050 0.000047924 13 1 0.000081315 -0.000015097 0.000004225 14 6 0.000030545 -0.000046447 -0.000066054 15 1 -0.000024963 -0.000005117 0.000021330 16 1 -0.000042977 -0.000005906 0.000021386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226828 RMS 0.000094795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195783 RMS 0.000046247 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.60D-06 DEPred=-2.41D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.6575D-01 1.1323D-01 Trust test= 1.49D+00 RLast= 3.77D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01750 Eigenvalues --- 0.03143 0.03198 0.03198 0.03299 0.04027 Eigenvalues --- 0.04028 0.05340 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12903 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16179 0.21776 0.21943 Eigenvalues --- 0.22000 0.22075 0.27538 0.31460 0.32551 Eigenvalues --- 0.35113 0.35331 0.35424 0.35452 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37815 Eigenvalues --- 0.62905 0.68517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.23473572D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50984 -0.46036 -0.15870 0.10922 Iteration 1 RMS(Cart)= 0.00308993 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 4.55D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R2 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R3 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R4 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R6 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R7 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R9 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R11 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 A1 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A2 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A3 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A4 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A5 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A6 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A7 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A8 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A9 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A10 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A11 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A12 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A13 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A14 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A15 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A16 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A17 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A18 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A19 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A20 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A22 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A23 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 D2 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D3 -0.00681 0.00001 0.00004 0.00007 0.00011 -0.00671 D4 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D5 -2.11432 0.00000 0.00518 0.00038 0.00555 -2.10877 D6 -0.07395 0.00002 0.00526 0.00058 0.00584 -0.06810 D7 2.06297 0.00001 0.00522 0.00052 0.00573 2.06871 D8 1.04114 0.00001 0.00431 0.00128 0.00559 1.04672 D9 3.08151 0.00003 0.00440 0.00148 0.00588 3.08739 D10 -1.06475 0.00002 0.00435 0.00141 0.00577 -1.05899 D11 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D12 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D19 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D20 1.06475 -0.00002 -0.00435 -0.00141 -0.00577 1.05899 D21 -2.06297 -0.00001 -0.00522 -0.00052 -0.00573 -2.06871 D22 -3.08151 -0.00003 -0.00440 -0.00148 -0.00588 -3.08739 D23 0.07395 -0.00002 -0.00526 -0.00058 -0.00584 0.06810 D24 -1.04114 -0.00001 -0.00431 -0.00128 -0.00559 -1.04672 D25 2.11432 0.00000 -0.00518 -0.00038 -0.00555 2.10877 D26 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D27 3.13413 -0.00002 0.00084 -0.00099 -0.00015 3.13398 D28 -3.14055 0.00002 0.00006 0.00075 0.00081 -3.13974 D29 0.00681 -0.00001 -0.00004 -0.00007 -0.00011 0.00671 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-7.513616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 0.225148 -0.135176 2 1 0 3.031268 1.313008 -0.117673 3 1 0 3.923401 -0.283813 -0.392010 4 6 0 1.881123 -0.445529 0.149215 5 1 0 1.896493 -1.536804 0.116721 6 6 0 0.559400 0.178580 0.504350 7 1 0 0.243603 -0.160676 1.501628 8 1 0 0.668198 1.269577 0.562825 9 6 0 -0.559400 -0.178580 -0.504350 10 1 0 -0.668198 -1.269577 -0.562825 11 1 0 -0.243603 0.160676 -1.501628 12 6 0 -1.881123 0.445529 -0.149215 13 1 0 -1.896493 1.536804 -0.116721 14 6 0 -2.998074 -0.225148 0.135176 15 1 0 -3.031268 -1.313008 0.117673 16 1 0 -3.923401 0.283813 0.392010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118957 0.000000 5 H 2.093181 3.076374 2.436626 1.091866 0.000000 6 C 2.521566 2.789977 3.511947 1.504189 2.209212 7 H 3.227244 3.544708 4.140283 2.142810 2.558075 8 H 2.646953 2.459484 3.731095 2.140992 3.095721 9 C 3.599293 3.907332 4.485443 2.540582 2.874355 10 H 3.982291 4.533647 4.699329 2.772200 2.666615 11 H 3.518497 3.737376 4.335060 2.758120 3.174981 12 C 4.884192 4.988496 5.855201 3.877826 4.274430 13 H 5.067305 4.932840 6.104228 4.274430 4.887567 14 C 6.019108 6.227585 6.941771 4.884192 5.067305 15 H 6.227585 6.611027 7.048860 4.988496 4.932840 16 H 6.941771 7.048860 7.906275 5.855201 6.104228 6 7 8 9 10 6 C 0.000000 7 H 1.099721 0.000000 8 H 1.097967 1.762741 0.000000 9 C 1.548145 2.160806 2.177847 0.000000 10 H 2.177847 2.514560 3.082263 1.097967 0.000000 11 H 2.160806 3.059442 2.514560 1.099721 1.762741 12 C 2.540582 2.758120 2.772200 1.504189 2.140992 13 H 2.874355 3.174981 2.666615 2.209212 3.095721 14 C 3.599293 3.518497 3.982291 2.521566 2.646953 15 H 3.907332 3.737376 4.533647 2.789977 2.459484 16 H 4.485443 4.335060 4.699329 3.511947 3.731095 11 12 13 14 15 11 H 0.000000 12 C 2.142810 0.000000 13 H 2.558075 1.091866 0.000000 14 C 3.227244 1.333517 2.093181 0.000000 15 H 3.544708 2.118140 3.076374 1.088507 0.000000 16 H 4.140283 2.118957 2.436626 1.086846 1.849594 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 2.998074 0.225148 -0.135176 2 1 0 3.031268 1.313008 -0.117673 3 1 0 3.923401 -0.283813 -0.392010 4 6 0 1.881123 -0.445529 0.149215 5 1 0 1.896493 -1.536804 0.116721 6 6 0 0.559400 0.178580 0.504350 7 1 0 0.243603 -0.160676 1.501628 8 1 0 0.668198 1.269577 0.562825 9 6 0 -0.559400 -0.178580 -0.504350 10 1 0 -0.668198 -1.269577 -0.562825 11 1 0 -0.243603 0.160676 -1.501628 12 6 0 -1.881123 0.445529 -0.149215 13 1 0 -1.896493 1.536804 -0.116721 14 6 0 -2.998074 -0.225148 0.135176 15 1 0 -3.031268 -1.313008 0.117673 16 1 0 -3.923401 0.283813 0.392010 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706362 1.3349196 1.3145438 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886137035 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\anti2_reroptimized.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000006 -0.000055 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611702795 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014486 -0.000014271 -0.000005774 2 1 0.000002818 0.000005128 0.000005246 3 1 0.000009445 0.000006615 0.000009473 4 6 0.000020604 0.000005997 -0.000027300 5 1 -0.000008229 -0.000002201 0.000016258 6 6 -0.000014852 0.000015742 0.000035908 7 1 -0.000008516 0.000003552 -0.000002374 8 1 0.000001374 -0.000004094 -0.000008751 9 6 0.000014852 -0.000015742 -0.000035908 10 1 -0.000001374 0.000004094 0.000008751 11 1 0.000008516 -0.000003552 0.000002374 12 6 -0.000020604 -0.000005997 0.000027300 13 1 0.000008229 0.000002201 -0.000016258 14 6 0.000014486 0.000014271 0.000005774 15 1 -0.000002818 -0.000005128 -0.000005246 16 1 -0.000009445 -0.000006615 -0.000009473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035908 RMS 0.000013257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015206 RMS 0.000006452 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.55D-07 DEPred=-7.51D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01705 0.01764 Eigenvalues --- 0.03142 0.03198 0.03198 0.03339 0.04029 Eigenvalues --- 0.04033 0.04856 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12928 0.14630 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21621 0.21944 Eigenvalues --- 0.22000 0.22054 0.27272 0.30147 0.31460 Eigenvalues --- 0.35054 0.35331 0.35416 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37870 Eigenvalues --- 0.62905 0.68088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.64993390D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90428 0.19931 -0.13753 0.03002 0.00392 Iteration 1 RMS(Cart)= 0.00007928 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 9.46D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R3 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R6 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R11 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 A1 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A4 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A5 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A6 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A7 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A8 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A11 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A12 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A13 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A14 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A15 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A16 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A17 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A18 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A19 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A20 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 D1 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D2 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D3 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D4 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D5 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D6 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D7 2.06871 0.00000 -0.00010 0.00004 -0.00006 2.06864 D8 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D9 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D10 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D11 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D12 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D19 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D20 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D21 -2.06871 0.00000 0.00010 -0.00004 0.00006 -2.06864 D22 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D23 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D24 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D25 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D26 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D27 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D28 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D29 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.588768D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4778 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6516 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8701 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9815 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2867 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7271 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7814 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7419 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.672 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6601 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1899 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6058 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6058 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1899 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.672 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6601 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7419 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7814 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7271 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2867 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9815 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6516 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8701 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8938 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.714 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3843 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.564 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.8236 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.9021 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5281 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 59.9729 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 176.8944 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6754 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4933 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4441 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0626 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.4441 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0626 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4933 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6754 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5281 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.8944 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.9021 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9729 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.8236 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.714 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.564 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8938 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998074 0.225148 -0.135176 2 1 0 3.031268 1.313008 -0.117673 3 1 0 3.923401 -0.283813 -0.392010 4 6 0 1.881123 -0.445529 0.149215 5 1 0 1.896493 -1.536804 0.116721 6 6 0 0.559400 0.178580 0.504350 7 1 0 0.243603 -0.160676 1.501628 8 1 0 0.668198 1.269577 0.562825 9 6 0 -0.559400 -0.178580 -0.504350 10 1 0 -0.668198 -1.269577 -0.562825 11 1 0 -0.243603 0.160676 -1.501628 12 6 0 -1.881123 0.445529 -0.149215 13 1 0 -1.896493 1.536804 -0.116721 14 6 0 -2.998074 -0.225148 0.135176 15 1 0 -3.031268 -1.313008 0.117673 16 1 0 -3.923401 0.283813 0.392010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118957 0.000000 5 H 2.093181 3.076374 2.436626 1.091866 0.000000 6 C 2.521566 2.789977 3.511947 1.504189 2.209212 7 H 3.227244 3.544708 4.140283 2.142810 2.558075 8 H 2.646953 2.459484 3.731095 2.140992 3.095721 9 C 3.599293 3.907332 4.485443 2.540582 2.874355 10 H 3.982291 4.533647 4.699329 2.772200 2.666615 11 H 3.518497 3.737376 4.335060 2.758120 3.174981 12 C 4.884192 4.988496 5.855201 3.877826 4.274430 13 H 5.067305 4.932840 6.104228 4.274430 4.887567 14 C 6.019108 6.227585 6.941771 4.884192 5.067305 15 H 6.227585 6.611027 7.048860 4.988496 4.932840 16 H 6.941771 7.048860 7.906275 5.855201 6.104228 6 7 8 9 10 6 C 0.000000 7 H 1.099721 0.000000 8 H 1.097967 1.762741 0.000000 9 C 1.548145 2.160806 2.177847 0.000000 10 H 2.177847 2.514560 3.082263 1.097967 0.000000 11 H 2.160806 3.059442 2.514560 1.099721 1.762741 12 C 2.540582 2.758120 2.772200 1.504189 2.140992 13 H 2.874355 3.174981 2.666615 2.209212 3.095721 14 C 3.599293 3.518497 3.982291 2.521566 2.646953 15 H 3.907332 3.737376 4.533647 2.789977 2.459484 16 H 4.485443 4.335060 4.699329 3.511947 3.731095 11 12 13 14 15 11 H 0.000000 12 C 2.142810 0.000000 13 H 2.558075 1.091866 0.000000 14 C 3.227244 1.333517 2.093181 0.000000 15 H 3.544708 2.118140 3.076374 1.088507 0.000000 16 H 4.140283 2.118957 2.436626 1.086846 1.849594 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 2.998074 0.225148 -0.135176 2 1 0 3.031268 1.313008 -0.117673 3 1 0 3.923401 -0.283813 -0.392010 4 6 0 1.881123 -0.445529 0.149215 5 1 0 1.896493 -1.536804 0.116721 6 6 0 0.559400 0.178580 0.504350 7 1 0 0.243603 -0.160676 1.501628 8 1 0 0.668198 1.269577 0.562825 9 6 0 -0.559400 -0.178580 -0.504350 10 1 0 -0.668198 -1.269577 -0.562825 11 1 0 -0.243603 0.160676 -1.501628 12 6 0 -1.881123 0.445529 -0.149215 13 1 0 -1.896493 1.536804 -0.116721 14 6 0 -2.998074 -0.225148 0.135176 15 1 0 -3.031268 -1.313008 0.117673 16 1 0 -3.923401 0.283813 0.392010 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706362 1.3349196 1.3145438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.368722 0.365378 0.684998 -0.047490 -0.032351 2 H 0.368722 0.574895 -0.043775 -0.035273 0.006120 -0.012410 3 H 0.365378 -0.043775 0.568443 -0.024702 -0.008201 0.004904 4 C 0.684998 -0.035273 -0.024702 4.770363 0.367102 0.388354 5 H -0.047490 0.006120 -0.008201 0.367102 0.610139 -0.056889 6 C -0.032351 -0.012410 0.004904 0.388354 -0.056889 5.054573 7 H 0.000825 0.000154 -0.000207 -0.032383 -0.001959 0.363102 8 H -0.006777 0.007090 0.000054 -0.037936 0.005400 0.367797 9 C -0.001603 0.000191 -0.000103 -0.041045 -0.002103 0.351923 10 H 0.000082 0.000020 0.000005 -0.002063 0.004040 -0.038447 11 H 0.001655 0.000066 -0.000051 0.000499 -0.000168 -0.043998 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000825 -0.006777 -0.001603 0.000082 0.001655 -0.000045 2 H 0.000154 0.007090 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032383 -0.037936 -0.041045 -0.002063 0.000499 0.003961 5 H -0.001959 0.005400 -0.002103 0.004040 -0.000168 0.000030 6 C 0.363102 0.367797 0.351923 -0.038447 -0.043998 -0.041045 7 H 0.596267 -0.035492 -0.043998 -0.004591 0.006300 0.000499 8 H -0.035492 0.597700 -0.038447 0.005352 -0.004591 -0.002063 9 C -0.043998 -0.038447 5.054573 0.367797 0.363102 0.388354 10 H -0.004591 0.005352 0.367797 0.597700 -0.035492 -0.037936 11 H 0.006300 -0.004591 0.363102 -0.035492 0.596267 -0.032383 12 C 0.000499 -0.002063 0.388354 -0.037936 -0.032383 4.770363 13 H -0.000168 0.004040 -0.056889 0.005400 -0.001959 0.367102 14 C 0.001655 0.000082 -0.032351 -0.006777 0.000825 0.684998 15 H 0.000066 0.000020 -0.012410 0.007090 0.000154 -0.035273 16 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 0.000191 -0.000103 7 H -0.000168 0.001655 0.000066 -0.000051 8 H 0.004040 0.000082 0.000020 0.000005 9 C -0.056889 -0.032351 -0.012410 0.004904 10 H 0.005400 -0.006777 0.007090 0.000054 11 H -0.001959 0.000825 0.000154 -0.000207 12 C 0.367102 0.684998 -0.035273 -0.024702 13 H 0.610139 -0.047490 0.006120 -0.008201 14 C -0.047490 5.007037 0.368722 0.365378 15 H 0.006120 0.368722 0.574895 -0.043775 16 H -0.008201 0.365378 -0.043775 0.568443 Mulliken charges: 1 1 C -0.340432 2 H 0.134207 3 H 0.138252 4 C -0.041853 5 H 0.123974 6 C -0.301896 7 H 0.149982 8 H 0.137767 9 C -0.301896 10 H 0.137767 11 H 0.149982 12 C -0.041853 13 H 0.123974 14 C -0.340432 15 H 0.134207 16 H 0.138252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C 0.082121 6 C -0.014148 9 C -0.014148 12 C 0.082121 14 C -0.067973 Electronic spatial extent (au): = 926.1820 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= -38.3818 YY= -35.7636 ZZ= -40.5728 XY= -0.0858 XZ= -1.1518 YZ= -0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= -0.0858 XZ= -1.1518 YZ= -0.1042 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= -1038.2672 YYYY= -100.1729 ZZZZ= -84.2133 XXXY= -8.1881 XXXZ= -27.9267 YYYX= -0.5153 YYYZ= -0.9528 ZZZX= 0.2340 ZZZY= -2.0403 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= 1.7319 YYXZ= -0.3405 ZZXY= -0.8851 N-N= 2.114886137035D+02 E-N=-9.649438911650D+02 KE= 2.322230967553D+02 Symmetry AG KE= 1.176805842243D+02 Symmetry AU KE= 1.145425125311D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RB3LYP|6-31G(d)|C6H10|JX1011|28-No v-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,2.9980743696,0.2251475142,-0.1351757877|H,3.0312676872,1.313007 6462,-0.1176726281|H,3.9234008423,-0.2838128035,-0.392009906|C,1.88112 25598,-0.4455294814,0.1492152223|H,1.8964934236,-1.5368039774,0.116720 8868|C,0.5593998558,0.178579808,0.5043500395|H,0.243602697,-0.16067589 56,1.5016284641|H,0.6681983016,1.2695769619,0.5628248006|C,-0.55939985 67,-0.1785798058,-0.5043500404|H,-0.6681983024,-1.2695769597,-0.562824 8014|H,-0.2436026979,0.1606758978,-1.501628465|C,-1.8811225607,0.44552 94836,-0.1492152232|H,-1.8964934244,1.5368039796,-0.1167208876|C,-2.99 80743705,-0.225147512,0.1351757868|H,-3.0312676881,-1.313007644,0.1176 726273|H,-3.9234008432,0.2838128057,0.3920099051||Version=EM64W-G09Rev D.01|State=1-AG|HF=-234.6117028|RMSD=7.835e-009|RMSF=1.326e-005|Dipole =0.,0.,0.|Quadrupole=-0.1058629,1.8406912,-1.7348283,-0.0638079,-0.856 3354,-0.0774462|PG=CI [X(C6H10)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 10:42:09 2013.