Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2412. 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 05-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\anti2\ptfanti2 high.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=tight b3lyp/6-31g(d) geom=connectivity int=ultrafine ---------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- ptfantihexopt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.8702 0.45418 -0.16909 C -2.95624 -0.21895 0.14653 H -1.89026 1.53091 -0.16536 H -2.97488 -1.29341 0.15382 H -3.87296 0.27455 0.40775 C -0.54387 -0.16975 -0.5274 C 0.54387 0.16975 0.5274 H -0.21005 0.19759 -1.49283 H -0.64951 -1.24674 -0.60256 H 0.64951 1.24674 0.60256 H 0.21005 -0.19759 1.49283 C 1.8702 -0.45418 0.16909 C 2.95624 0.21895 -0.14653 H 1.89026 -1.53091 0.16536 H 3.87296 -0.27455 -0.40775 H 2.97488 1.29341 -0.15382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0769 estimate D2E/DX2 ! ! R3 R(1,6) 1.5089 estimate D2E/DX2 ! ! R4 R(2,4) 1.0746 estimate D2E/DX2 ! ! R5 R(2,5) 1.0734 estimate D2E/DX2 ! ! R6 R(6,7) 1.5528 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.0848 estimate D2E/DX2 ! ! R9 R(7,10) 1.0848 estimate D2E/DX2 ! ! R10 R(7,11) 1.0856 estimate D2E/DX2 ! ! R11 R(7,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6796 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.8058 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.5066 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8227 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8675 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3095 estimate D2E/DX2 ! ! A7 A(1,6,7) 111.3488 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9726 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.9611 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.3445 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4122 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.7151 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4122 estimate D2E/DX2 ! ! A14 A(6,7,11) 108.3445 estimate D2E/DX2 ! ! A15 A(6,7,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.7151 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9611 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9726 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8058 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5066 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6796 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3095 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 179.9897 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.1899 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -1.0921 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 179.108 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -114.6688 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 125.2258 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 6.7722 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 64.2898 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -55.8156 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -174.2692 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -58.2398 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 58.9374 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 62.8227 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.9374 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -62.8227 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.2398 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 114.6688 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -64.2898 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -6.7722 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 174.2692 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -125.2258 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 55.8156 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.108 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 1.0921 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1899 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9897 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 -1.870200 0.454176 -0.169087 2 6 0 -2.956243 -0.218949 0.146530 3 1 0 -1.890260 1.530906 -0.165355 4 1 0 -2.974881 -1.293409 0.153823 5 1 0 -3.872959 0.274552 0.407749 6 6 0 -0.543872 -0.169748 -0.527397 7 6 0 0.543872 0.169748 0.527397 8 1 0 -0.210047 0.197587 -1.492832 9 1 0 -0.649511 -1.246742 -0.602559 10 1 0 0.649511 1.246742 0.602559 11 1 0 0.210047 -0.197587 1.492832 12 6 0 1.870200 -0.454176 0.169087 13 6 0 2.956243 0.218949 -0.146530 14 1 0 1.890260 -1.530906 0.165355 15 1 0 3.872959 -0.274552 -0.407749 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.076923 2.072579 0.000000 4 H 2.092521 1.074646 3.042208 0.000000 5 H 2.091901 1.073381 2.416189 1.824698 0.000000 6 C 1.508911 2.505221 2.199104 2.763418 3.486362 7 C 2.528583 3.542167 2.873614 3.829100 4.419694 8 H 2.138749 3.225307 2.522509 3.546667 4.127355 9 H 2.138013 2.634104 3.073424 2.445739 3.704818 10 H 2.751825 3.918887 2.668497 4.448589 4.629885 11 H 2.741204 3.440694 3.185681 3.624574 4.251030 12 C 3.863943 4.832224 4.265379 4.917251 5.794125 13 C 4.832224 5.935919 5.020974 6.128268 6.851884 14 H 4.265379 5.020974 4.876104 4.870948 6.044264 15 H 5.794125 6.851884 6.044264 6.945959 7.808060 16 H 4.917251 6.128268 4.870948 6.495071 6.945959 6 7 8 9 10 6 C 0.000000 7 C 1.552751 0.000000 8 H 1.085559 2.156500 0.000000 9 H 1.084770 2.169656 1.752655 0.000000 10 H 2.169656 1.084770 2.496043 3.058959 0.000000 11 H 2.156500 1.085559 3.040860 2.496043 1.752655 12 C 2.528583 1.508911 2.741204 2.751825 2.138013 13 C 3.542167 2.505221 3.440694 3.918887 2.634104 14 H 2.873614 2.199104 3.185681 2.668497 3.073424 15 H 4.419694 3.486362 4.251030 4.629885 3.704818 16 H 3.829100 2.763418 3.624574 4.448589 2.445739 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 C 3.225307 1.316131 0.000000 14 H 2.522509 1.076923 2.072579 0.000000 15 H 4.127355 2.091901 1.073381 2.416189 0.000000 16 H 3.546667 2.092521 1.074646 3.042208 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 -1.870200 0.454176 -0.169087 2 6 0 -2.956243 -0.218949 0.146530 3 1 0 -1.890260 1.530906 -0.165355 4 1 0 -2.974881 -1.293409 0.153823 5 1 0 -3.872959 0.274552 0.407749 6 6 0 -0.543872 -0.169748 -0.527397 7 6 0 0.543872 0.169748 0.527397 8 1 0 -0.210047 0.197587 -1.492832 9 1 0 -0.649511 -1.246742 -0.602559 10 1 0 0.649511 1.246742 0.602559 11 1 0 0.210047 -0.197587 1.492832 12 6 0 1.870200 -0.454176 0.169087 13 6 0 2.956243 0.218949 -0.146530 14 1 0 1.890260 -1.530906 0.165355 15 1 0 3.872959 -0.274552 -0.407749 16 1 0 2.974881 1.293409 -0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053337 1.3639171 1.3466845 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 213.0977223364 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -234.609553588 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77126 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26175 -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 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53214 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34805 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 2.21391 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51598 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40023 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758323 0.696101 0.368939 -0.035491 -0.024941 0.389212 2 C 0.696101 4.993767 -0.049096 0.370517 0.366701 -0.032578 3 H 0.368939 -0.049096 0.610590 0.006652 -0.008986 -0.057387 4 H -0.035491 0.370517 0.006652 0.575950 -0.045747 -0.013614 5 H -0.024941 0.366701 -0.008986 -0.045747 0.570548 0.005339 6 C 0.389212 -0.032578 -0.057387 -0.013614 0.005339 5.051638 7 C -0.043173 -0.002432 -0.001888 0.000234 -0.000113 0.355128 8 H -0.031327 0.001488 -0.002378 0.000174 -0.000224 0.364680 9 H -0.037344 -0.007220 0.005550 0.007242 0.000047 0.369324 10 H -0.002162 0.000078 0.003953 0.000025 0.000005 -0.038302 11 H 0.000363 0.002030 -0.000183 0.000101 -0.000066 -0.043135 12 C 0.004245 -0.000024 0.000007 -0.000013 0.000002 -0.043173 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 -0.002432 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 -0.001888 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000113 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000234 7 8 9 10 11 12 1 C -0.043173 -0.031327 -0.037344 -0.002162 0.000363 0.004245 2 C -0.002432 0.001488 -0.007220 0.000078 0.002030 -0.000024 3 H -0.001888 -0.002378 0.005550 0.003953 -0.000183 0.000007 4 H 0.000234 0.000174 0.007242 0.000025 0.000101 -0.000013 5 H -0.000113 -0.000224 0.000047 0.000005 -0.000066 0.000002 6 C 0.355128 0.364680 0.369324 -0.038302 -0.043135 -0.043173 7 C 5.051638 -0.043135 -0.038302 0.369324 0.364680 0.389212 8 H -0.043135 0.592128 -0.035777 -0.004714 0.006385 0.000363 9 H -0.038302 -0.035777 0.594860 0.005537 -0.004714 -0.002162 10 H 0.369324 -0.004714 0.005537 0.594860 -0.035777 -0.037344 11 H 0.364680 0.006385 -0.004714 -0.035777 0.592128 -0.031327 12 C 0.389212 0.000363 -0.002162 -0.037344 -0.031327 4.758323 13 C -0.032578 0.002030 0.000078 -0.007220 0.001488 0.696101 14 H -0.057387 -0.000183 0.003953 0.005550 -0.002378 0.368939 15 H 0.005339 -0.000066 0.000005 0.000047 -0.000224 -0.024941 16 H -0.013614 0.000101 0.000025 0.007242 0.000174 -0.035491 13 14 15 16 1 C -0.000024 0.000007 0.000002 -0.000013 2 C -0.000002 0.000001 0.000000 0.000000 3 H 0.000001 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002432 -0.001888 -0.000113 0.000234 7 C -0.032578 -0.057387 0.005339 -0.013614 8 H 0.002030 -0.000183 -0.000066 0.000101 9 H 0.000078 0.003953 0.000005 0.000025 10 H -0.007220 0.005550 0.000047 0.007242 11 H 0.001488 -0.002378 -0.000224 0.000174 12 C 0.696101 0.368939 -0.024941 -0.035491 13 C 4.993767 -0.049096 0.366701 0.370517 14 H -0.049096 0.610590 -0.008986 0.006652 15 H 0.366701 -0.008986 0.570548 -0.045747 16 H 0.370517 0.006652 -0.045747 0.575950 Mulliken charges: 1 1 C -0.042718 2 C -0.339331 3 H 0.124220 4 H 0.133970 5 H 0.137433 6 C -0.302932 7 C -0.302932 8 H 0.150458 9 H 0.138899 10 H 0.138899 11 H 0.150458 12 C -0.042718 13 C -0.339331 14 H 0.124220 15 H 0.137433 16 H 0.133970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081503 2 C -0.067927 6 C -0.013575 7 C -0.013575 12 C 0.081503 13 C -0.067927 Electronic spatial extent (au): = 908.1604 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= -40.3329 XY= -0.1192 XZ= -1.2059 YZ= -0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2018 XY= -0.1192 XZ= -1.2059 YZ= -0.2610 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= -1014.9049 YYYY= -98.7789 ZZZZ= -86.3311 XXXY= -6.2961 XXXZ= -27.8053 YYYX= 0.9407 YYYZ= -0.2305 ZZZX= 0.1016 ZZZY= -1.1441 XXYY= -182.6309 XXZZ= -209.6562 YYZZ= -33.1645 XXYZ= 1.1650 YYXZ= -0.2581 ZZXY= -0.1613 N-N= 2.130977223364D+02 E-N=-9.683960867505D+02 KE= 2.325014137018D+02 Symmetry AG KE= 1.178149099400D+02 Symmetry AU KE= 1.146865037617D+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 0.019031350 -0.001583897 -0.007154915 2 6 -0.010371548 -0.004733200 0.002938688 3 1 -0.000418747 0.010244193 0.000312292 4 1 -0.000138962 -0.010014513 -0.000023890 5 1 -0.008654867 0.004418731 0.002542686 6 6 -0.003629488 0.008502952 0.012468202 7 6 0.003629488 -0.008502952 -0.012468202 8 1 0.002818713 0.002102596 -0.007751405 9 1 -0.000976668 -0.008106367 -0.001389187 10 1 0.000976668 0.008106367 0.001389187 11 1 -0.002818713 -0.002102596 0.007751405 12 6 -0.019031350 0.001583897 0.007154915 13 6 0.010371548 0.004733200 -0.002938688 14 1 0.000418747 -0.010244193 -0.000312292 15 1 0.008654867 -0.004418731 -0.002542686 16 1 0.000138962 0.010014513 0.000023890 ------------------------------------------------------------------- Cartesian Forces: Max 0.019031350 RMS 0.007196360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022406255 RMS 0.005333494 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=-4.26740731D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02375349 RMS(Int)= 0.00008839 Iteration 2 RMS(Cart)= 0.00009137 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001718 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R2 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R3 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R4 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 R5 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R6 2.93427 0.00014 0.00000 0.00050 0.00050 2.93477 R7 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R8 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R9 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R10 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R11 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R12 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R13 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R14 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R15 2.03079 0.01002 0.00000 0.02701 0.02701 2.05780 A1 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A2 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A3 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A4 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A5 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A6 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 A7 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A8 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A9 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A10 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A11 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A12 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A13 1.90960 -0.00025 0.00000 0.00231 0.00228 1.91188 A14 1.89097 -0.00105 0.00000 -0.00485 -0.00487 1.88610 A15 1.94340 0.00303 0.00000 0.01629 0.01626 1.95966 A16 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87025 A17 1.91918 -0.00118 0.00000 -0.00417 -0.00424 1.91495 A18 1.91938 -0.00057 0.00000 -0.00071 -0.00072 1.91867 A19 2.17827 0.00160 0.00000 0.00714 0.00714 2.18541 A20 2.01597 -0.00051 0.00000 -0.00178 -0.00178 2.01419 A21 2.08880 -0.00110 0.00000 -0.00540 -0.00540 2.08340 A22 2.12699 0.00034 0.00000 0.00209 0.00209 2.12907 A23 2.12621 -0.00023 0.00000 -0.00141 -0.00141 2.12480 A24 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02931 D1 3.14141 -0.00004 0.00000 -0.00048 -0.00048 3.14093 D2 0.00331 -0.00004 0.00000 -0.00033 -0.00033 0.00299 D3 -0.01906 -0.00010 0.00000 -0.00328 -0.00328 -0.02234 D4 3.12603 -0.00009 0.00000 -0.00313 -0.00313 3.12290 D5 -2.00135 -0.00030 0.00000 -0.01195 -0.01194 -2.01329 D6 2.18560 -0.00056 0.00000 -0.01593 -0.01594 2.16967 D7 0.11820 0.00060 0.00000 -0.00105 -0.00106 0.11714 D8 1.12207 -0.00036 0.00000 -0.01469 -0.01468 1.10739 D9 -0.97417 -0.00062 0.00000 -0.01867 -0.01868 -0.99284 D10 -3.04157 0.00054 0.00000 -0.00379 -0.00380 -3.04537 D11 -1.01648 0.00033 0.00000 0.00701 0.00705 -1.00943 D12 1.02865 -0.00050 0.00000 -0.00608 -0.00605 1.02260 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09646 0.00083 0.00000 0.01309 0.01310 1.10957 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02865 0.00050 0.00000 0.00608 0.00605 -1.02260 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09646 -0.00083 0.00000 -0.01309 -0.01310 -1.10957 D19 1.01648 -0.00033 0.00000 -0.00701 -0.00705 1.00943 D20 2.00135 0.00030 0.00000 0.01195 0.01194 2.01329 D21 -1.12207 0.00036 0.00000 0.01469 0.01468 -1.10739 D22 -0.11820 -0.00060 0.00000 0.00105 0.00106 -0.11714 D23 3.04157 -0.00054 0.00000 0.00379 0.00380 3.04537 D24 -2.18560 0.00056 0.00000 0.01593 0.01594 -2.16967 D25 0.97417 0.00062 0.00000 0.01867 0.01868 0.99284 D26 -3.12603 0.00009 0.00000 0.00313 0.00313 -3.12290 D27 0.01906 0.00010 0.00000 0.00328 0.00328 0.02234 D28 -0.00331 0.00004 0.00000 0.00033 0.00033 -0.00299 D29 -3.14141 0.00004 0.00000 0.00048 0.00048 -3.14093 Item Value Threshold Converged? Maximum Force 0.022406 0.000015 NO RMS Force 0.005333 0.000010 NO Maximum Displacement 0.078497 0.000060 NO RMS Displacement 0.023719 0.000040 NO Predicted change in Energy=-2.160841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879457 0.452292 -0.167668 2 6 0 -2.986867 -0.224054 0.145430 3 1 0 -1.898202 1.543762 -0.158837 4 1 0 -3.011691 -1.312708 0.148376 5 1 0 -3.914498 0.279345 0.408261 6 6 0 -0.551348 -0.169117 -0.519978 7 6 0 0.551348 0.169117 0.519978 8 1 0 -0.216901 0.193468 -1.501047 9 1 0 -0.661059 -1.257789 -0.597533 10 1 0 0.661059 1.257789 0.597533 11 1 0 0.216901 -0.193468 1.501047 12 6 0 1.879457 -0.452292 0.167668 13 6 0 2.986867 0.224054 -0.145430 14 1 0 1.898202 -1.543762 0.158837 15 1 0 3.914498 -0.279345 -0.408261 16 1 0 3.011691 1.312708 -0.148376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334853 0.000000 3 H 1.091666 2.098319 0.000000 4 H 2.120628 1.088941 3.081178 0.000000 5 H 2.122027 1.087653 2.446589 1.848576 0.000000 6 C 1.508027 2.525379 2.208709 2.794242 3.517602 7 C 2.542018 3.579641 2.889764 3.876743 4.468603 8 H 2.146854 3.249296 2.539999 3.577710 4.162338 9 H 2.143281 2.651411 3.093811 2.466752 3.736210 10 H 2.772829 3.963284 2.683971 4.505362 4.682830 11 H 2.756144 3.478902 3.201069 3.675081 4.299557 12 C 3.880741 4.871724 4.285038 4.966287 5.844920 13 C 4.871724 5.997574 5.060208 6.199246 6.923761 14 H 4.285038 5.060208 4.903714 4.915338 6.097000 15 H 5.844920 6.923761 6.097000 7.024939 7.891262 16 H 4.966287 6.199246 4.915338 6.577385 7.024939 6 7 8 9 10 6 C 0.000000 7 C 1.553013 0.000000 8 H 1.098097 2.162254 0.000000 9 H 1.096931 2.180556 1.766284 0.000000 10 H 2.180556 1.096931 2.511500 3.082906 0.000000 11 H 2.162254 1.098097 3.057854 2.511500 1.766284 12 C 2.542018 1.508027 2.756144 2.772829 2.143281 13 C 3.579641 2.525379 3.478902 3.963284 2.651411 14 H 2.889764 2.208709 3.201069 2.683971 3.093811 15 H 4.468603 3.517602 4.299557 4.682830 3.736210 16 H 3.876743 2.794242 3.675081 4.505362 2.466752 11 12 13 14 15 11 H 0.000000 12 C 2.146854 0.000000 13 C 3.249296 1.334853 0.000000 14 H 2.539999 1.091666 2.098319 0.000000 15 H 4.162338 2.122027 1.087653 2.446589 0.000000 16 H 3.577710 2.120628 1.088941 3.081178 1.848576 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 -1.879457 0.452292 -0.167668 2 6 0 -2.986867 -0.224054 0.145430 3 1 0 -1.898202 1.543762 -0.158837 4 1 0 -3.011691 -1.312708 0.148376 5 1 0 -3.914498 0.279345 0.408261 6 6 0 -0.551348 -0.169117 -0.519978 7 6 0 0.551348 0.169117 0.519978 8 1 0 -0.216901 0.193468 -1.501047 9 1 0 -0.661059 -1.257789 -0.597533 10 1 0 0.661059 1.257789 0.597533 11 1 0 0.216901 -0.193468 1.501047 12 6 0 1.879457 -0.452292 0.167668 13 6 0 2.986867 0.224054 -0.145430 14 1 0 1.898202 -1.543762 0.158837 15 1 0 3.914498 -0.279345 -0.408261 16 1 0 3.011691 1.312708 -0.148376 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8669286 1.3407110 1.3225943 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 211.4157445260 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\anti2\ptfanti2high.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 -0.000103 -0.000325 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.611618622 A.U. after 11 cycles NFock= 11 Conv=0.18D-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 0.000947818 -0.001802078 -0.000340304 2 6 0.000555038 0.000966209 -0.000252821 3 1 -0.000666105 0.000004010 0.000381475 4 1 0.000346513 0.000284659 -0.000039058 5 1 0.000527311 0.000035499 -0.000313735 6 6 -0.001045620 0.001729777 0.002969759 7 6 0.001045620 -0.001729777 -0.002969759 8 1 -0.000044790 -0.000275223 -0.000768617 9 1 0.000190717 -0.000443674 -0.000372491 10 1 -0.000190717 0.000443674 0.000372491 11 1 0.000044790 0.000275223 0.000768617 12 6 -0.000947818 0.001802078 0.000340304 13 6 -0.000555038 -0.000966209 0.000252821 14 1 0.000666105 -0.000004010 -0.000381475 15 1 -0.000527311 -0.000035499 0.000313735 16 1 -0.000346513 -0.000284659 0.000039058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969759 RMS 0.000928310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979169 RMS 0.000582265 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= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3753D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-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 0.05359 0.05417 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22005 0.27328 0.30856 0.31460 Eigenvalues --- 0.34860 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36371 0.36649 0.36699 0.36806 0.37721 Eigenvalues --- 0.62905 0.67128 RFO step: Lambda=-9.93934565D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01795. Iteration 1 RMS(Cart)= 0.00896560 RMS(Int)= 0.00003475 Iteration 2 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 ClnCor: largest displacement from symmetrization is 2.58D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R2 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R3 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R4 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 R5 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R6 2.93477 -0.00153 -0.00001 -0.00546 -0.00547 2.92930 R7 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R8 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R9 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R10 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R11 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84395 R12 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R13 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06357 R14 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R15 2.05780 -0.00029 -0.00048 0.00025 -0.00023 2.05756 A1 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A2 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A3 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A4 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A5 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A6 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 A7 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A8 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A9 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A10 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A11 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A12 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A13 1.91188 -0.00009 -0.00004 0.00032 0.00027 1.91216 A14 1.88610 0.00012 0.00009 0.00116 0.00125 1.88735 A15 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A16 1.87025 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A17 1.91495 0.00003 0.00008 0.00124 0.00131 1.91626 A18 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A19 2.18541 0.00001 -0.00013 0.00031 0.00018 2.18559 A20 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A21 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07861 A22 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A23 2.12480 -0.00025 0.00003 -0.00161 -0.00159 2.12321 A24 2.02931 0.00044 0.00001 0.00268 0.00269 2.03199 D1 3.14093 0.00001 0.00001 -0.00033 -0.00032 3.14061 D2 0.00299 0.00010 0.00001 0.00243 0.00245 0.00543 D3 -0.02234 0.00008 0.00006 0.00316 0.00321 -0.01913 D4 3.12290 0.00017 0.00006 0.00593 0.00598 3.12887 D5 -2.01329 -0.00010 0.00021 -0.01788 -0.01767 -2.03096 D6 2.16967 -0.00035 0.00029 -0.02081 -0.02053 2.14913 D7 0.11714 0.00005 0.00002 -0.01430 -0.01428 0.10286 D8 1.10739 -0.00005 0.00026 -0.01461 -0.01435 1.09304 D9 -0.99284 -0.00030 0.00034 -0.01755 -0.01721 -1.01006 D10 -3.04537 0.00010 0.00007 -0.01103 -0.01096 -3.05633 D11 -1.00943 0.00022 -0.00013 0.00409 0.00397 -1.00546 D12 1.02260 -0.00005 0.00011 -0.00153 -0.00142 1.02118 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10957 0.00027 -0.00024 0.00562 0.00539 1.11495 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02260 0.00005 -0.00011 0.00153 0.00142 -1.02118 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10957 -0.00027 0.00024 -0.00562 -0.00539 -1.11495 D19 1.00943 -0.00022 0.00013 -0.00409 -0.00397 1.00546 D20 2.01329 0.00010 -0.00021 0.01788 0.01767 2.03096 D21 -1.10739 0.00005 -0.00026 0.01461 0.01435 -1.09304 D22 -0.11714 -0.00005 -0.00002 0.01430 0.01428 -0.10286 D23 3.04537 -0.00010 -0.00007 0.01103 0.01096 3.05633 D24 -2.16967 0.00035 -0.00029 0.02081 0.02053 -2.14913 D25 0.99284 0.00030 -0.00034 0.01755 0.01721 1.01006 D26 -3.12290 -0.00017 -0.00006 -0.00593 -0.00598 -3.12887 D27 0.02234 -0.00008 -0.00006 -0.00316 -0.00321 0.01913 D28 -0.00299 -0.00010 -0.00001 -0.00243 -0.00245 -0.00543 D29 -3.14093 -0.00001 -0.00001 0.00033 0.00032 -3.14061 Item Value Threshold Converged? Maximum Force 0.001979 0.000015 NO RMS Force 0.000582 0.000010 NO Maximum Displacement 0.025782 0.000060 NO RMS Displacement 0.008966 0.000040 NO Predicted change in Energy=-5.127615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878304 0.450248 -0.161232 2 6 0 -2.988063 -0.223962 0.142697 3 1 0 -1.899034 1.541925 -0.145194 4 1 0 -3.014407 -1.312453 0.138906 5 1 0 -3.915189 0.281558 0.401431 6 6 0 -0.554035 -0.171583 -0.514121 7 6 0 0.554035 0.171583 0.514121 8 1 0 -0.226174 0.182921 -1.501588 9 1 0 -0.662832 -1.261569 -0.587157 10 1 0 0.662832 1.261569 0.587157 11 1 0 0.226174 -0.182921 1.501588 12 6 0 1.878304 -0.450248 0.161232 13 6 0 2.988063 0.223962 -0.142697 14 1 0 1.899034 -1.541925 0.145194 15 1 0 3.915189 -0.281558 -0.401431 16 1 0 3.014407 1.312453 -0.138906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333602 0.000000 3 H 1.091992 2.094569 0.000000 4 H 2.118472 1.088816 3.077701 0.000000 5 H 2.119893 1.087225 2.439714 1.849648 0.000000 6 C 1.504956 2.521635 2.209353 2.789526 3.512966 7 C 2.539691 3.583416 2.886189 3.882902 4.471998 8 H 2.144190 3.239946 2.546598 3.563931 4.152113 9 H 2.142218 2.648775 3.095659 2.461637 3.733145 10 H 2.770505 3.966532 2.679197 4.510942 4.685424 11 H 2.755849 3.489927 3.194291 3.692439 4.310102 12 C 3.876464 4.871660 4.281464 4.968150 5.844467 13 C 4.871660 5.999680 5.061695 6.202379 6.924903 14 H 4.281464 5.061695 4.900999 4.918801 6.098848 15 H 5.844467 6.924903 6.098848 7.026664 7.891547 16 H 4.968150 6.202379 4.918801 6.581329 7.026664 6 7 8 9 10 6 C 0.000000 7 C 1.550117 0.000000 8 H 1.099208 2.161466 0.000000 9 H 1.097834 2.178876 1.764484 0.000000 10 H 2.178876 1.097834 2.513298 3.082632 0.000000 11 H 2.161466 1.099208 3.059007 2.513298 1.764484 12 C 2.539691 1.504956 2.755849 2.770505 2.142218 13 C 3.583416 2.521635 3.489927 3.966532 2.648775 14 H 2.886189 2.209353 3.194291 2.679197 3.095659 15 H 4.471998 3.512966 4.310102 4.685424 3.733145 16 H 3.882902 2.789526 3.692439 4.510942 2.461637 11 12 13 14 15 11 H 0.000000 12 C 2.144190 0.000000 13 C 3.239946 1.333602 0.000000 14 H 2.546598 1.091992 2.094569 0.000000 15 H 4.152113 2.119893 1.087225 2.439714 0.000000 16 H 3.563931 2.118472 1.088816 3.077701 1.849648 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 -1.878304 0.450248 -0.161232 2 6 0 -2.988063 -0.223962 0.142697 3 1 0 -1.899034 1.541925 -0.145194 4 1 0 -3.014407 -1.312453 0.138906 5 1 0 -3.915189 0.281558 0.401431 6 6 0 -0.554035 -0.171583 -0.514121 7 6 0 0.554035 0.171583 0.514121 8 1 0 -0.226174 0.182921 -1.501588 9 1 0 -0.662832 -1.261569 -0.587157 10 1 0 0.662832 1.261569 0.587157 11 1 0 0.226174 -0.182921 1.501588 12 6 0 1.878304 -0.450248 0.161232 13 6 0 2.988063 0.223962 -0.142697 14 1 0 1.899034 -1.541925 0.145194 15 1 0 3.915189 -0.281558 -0.401431 16 1 0 3.014407 1.312453 -0.138906 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0099114 1.3408935 1.3220116 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 211.5661747293 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\anti2\ptfanti2high.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 -0.000187 -0.000082 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.611686546 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000284927 -0.000298554 -0.000182413 2 6 -0.000273698 0.000061290 -0.000123096 3 1 -0.000113226 -0.000136217 0.000186696 4 1 0.000070449 0.000192880 0.000052374 5 1 0.000233255 -0.000049715 -0.000097934 6 6 -0.000121606 0.000553697 0.000958128 7 6 0.000121606 -0.000553697 -0.000958128 8 1 -0.000048505 -0.000182476 -0.000194223 9 1 0.000020500 0.000016088 -0.000096421 10 1 -0.000020500 -0.000016088 0.000096421 11 1 0.000048505 0.000182476 0.000194223 12 6 -0.000284927 0.000298554 0.000182413 13 6 0.000273698 -0.000061290 0.000123096 14 1 0.000113226 0.000136217 -0.000186696 15 1 -0.000233255 0.000049715 0.000097934 16 1 -0.000070449 -0.000192880 -0.000052374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958128 RMS 0.000273690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405883 RMS 0.000141866 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= -6.79D-05 DEPred=-5.13D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 5.6765D-01 1.8093D-01 Trust test= 1.32D+00 RLast= 6.03D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03221 0.04058 Eigenvalues --- 0.04059 0.04992 0.05405 0.09176 0.09292 Eigenvalues --- 0.12813 0.12879 0.15567 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.21284 0.21947 Eigenvalues --- 0.22000 0.22033 0.27182 0.31460 0.31865 Eigenvalues --- 0.35056 0.35331 0.35424 0.35482 0.36369 Eigenvalues --- 0.36434 0.36649 0.36714 0.36806 0.37341 Eigenvalues --- 0.62905 0.68150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.74085404D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51010 -0.51010 Iteration 1 RMS(Cart)= 0.01156274 RMS(Int)= 0.00004743 Iteration 2 RMS(Cart)= 0.00006698 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 ClnCor: largest displacement from symmetrization is 2.25D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R2 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R3 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R4 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R5 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R6 2.92930 -0.00041 -0.00279 -0.00028 -0.00307 2.92622 R7 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R8 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R9 2.07461 -0.00001 0.00087 -0.00039 0.00048 2.07508 R10 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R11 2.84395 -0.00031 -0.00296 0.00056 -0.00240 2.84155 R12 2.52014 -0.00017 -0.00121 0.00086 -0.00034 2.51980 R13 2.06357 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R14 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05373 R15 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 A1 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A2 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A3 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A4 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A5 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A6 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 A7 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A8 1.91755 -0.00010 -0.00057 -0.00011 -0.00068 1.91687 A9 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A10 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A11 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A12 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A13 1.91216 -0.00003 0.00014 0.00040 0.00053 1.91269 A14 1.88735 -0.00004 0.00064 -0.00017 0.00047 1.88782 A15 1.96275 0.00033 0.00158 0.00213 0.00370 1.96645 A16 1.86502 -0.00007 -0.00267 -0.00135 -0.00403 1.86100 A17 1.91626 -0.00011 0.00067 -0.00106 -0.00040 1.91586 A18 1.91755 -0.00010 -0.00057 -0.00011 -0.00068 1.91687 A19 2.18559 0.00016 0.00009 0.00110 0.00119 2.18678 A20 2.01886 0.00009 0.00238 -0.00065 0.00173 2.02059 A21 2.07861 -0.00024 -0.00245 -0.00044 -0.00289 2.07572 A22 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A23 2.12321 -0.00002 -0.00081 0.00038 -0.00043 2.12278 A24 2.03199 0.00008 0.00137 -0.00018 0.00119 2.03319 D1 3.14061 0.00005 -0.00016 0.00212 0.00196 -3.14061 D2 0.00543 0.00002 0.00125 -0.00032 0.00093 0.00636 D3 -0.01913 0.00007 0.00164 0.00236 0.00399 -0.01514 D4 3.12887 0.00004 0.00305 -0.00008 0.00296 3.13184 D5 -2.03096 -0.00009 -0.00901 -0.01275 -0.02176 -2.05272 D6 2.14913 -0.00019 -0.01047 -0.01387 -0.02435 2.12479 D7 0.10286 0.00002 -0.00728 -0.01153 -0.01882 0.08404 D8 1.09304 -0.00007 -0.00732 -0.01251 -0.01983 1.07321 D9 -1.01006 -0.00017 -0.00878 -0.01364 -0.02241 -1.03247 D10 -3.05633 0.00003 -0.00559 -0.01129 -0.01688 -3.07321 D11 -1.00546 0.00006 0.00202 0.00038 0.00241 -1.00305 D12 1.02118 -0.00006 -0.00072 -0.00111 -0.00183 1.01935 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11495 0.00011 0.00275 0.00149 0.00424 1.11920 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02118 0.00006 0.00072 0.00111 0.00183 -1.01935 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11495 -0.00011 -0.00275 -0.00149 -0.00424 -1.11920 D19 1.00546 -0.00006 -0.00202 -0.00038 -0.00241 1.00305 D20 2.03096 0.00009 0.00901 0.01275 0.02176 2.05272 D21 -1.09304 0.00007 0.00732 0.01251 0.01983 -1.07321 D22 -0.10286 -0.00002 0.00728 0.01153 0.01882 -0.08404 D23 3.05633 -0.00003 0.00559 0.01129 0.01688 3.07321 D24 -2.14913 0.00019 0.01047 0.01387 0.02435 -2.12479 D25 1.01006 0.00017 0.00878 0.01364 0.02241 1.03247 D26 -3.12887 -0.00004 -0.00305 0.00008 -0.00296 -3.13184 D27 0.01913 -0.00007 -0.00164 -0.00236 -0.00399 0.01514 D28 -0.00543 -0.00002 -0.00125 0.00032 -0.00093 -0.00636 D29 -3.14061 -0.00005 0.00016 -0.00212 -0.00196 3.14061 Item Value Threshold Converged? Maximum Force 0.000406 0.000015 NO RMS Force 0.000142 0.000010 NO Maximum Displacement 0.031696 0.000060 NO RMS Displacement 0.011555 0.000040 NO Predicted change in Energy=-1.682076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879916 0.447265 -0.154292 2 6 0 -2.993965 -0.224545 0.138241 3 1 0 -1.899088 1.538713 -0.128421 4 1 0 -3.024019 -1.312608 0.126862 5 1 0 -3.919722 0.283354 0.395387 6 6 0 -0.557556 -0.175178 -0.507839 7 6 0 0.557556 0.175178 0.507839 8 1 0 -0.236768 0.169622 -1.501652 9 1 0 -0.666186 -1.265895 -0.573619 10 1 0 0.666186 1.265895 0.573619 11 1 0 0.236768 -0.169622 1.501652 12 6 0 1.879916 -0.447265 0.154292 13 6 0 2.993965 0.224545 -0.138241 14 1 0 1.899088 -1.538713 0.128421 15 1 0 3.919722 -0.283354 -0.395387 16 1 0 3.024019 1.312608 -0.126862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333420 0.000000 3 H 1.091923 2.092593 0.000000 4 H 2.117822 1.088537 3.075820 0.000000 5 H 2.118921 1.086790 2.435829 1.849725 0.000000 6 C 1.503684 2.521100 2.209319 2.789271 3.511443 7 C 2.540417 3.593004 2.880825 3.896964 4.479996 8 H 2.142988 3.232144 2.554111 3.552158 4.144375 9 H 2.141003 2.647586 3.095816 2.460128 3.731574 10 H 2.771759 3.975886 2.673560 4.523924 4.693369 11 H 2.757362 3.507069 3.183932 3.718762 4.324976 12 C 3.877079 4.878993 4.278423 4.979774 5.850447 13 C 4.878993 6.011109 5.066468 6.216852 6.934500 14 H 4.278423 5.066468 4.895167 4.928297 6.103258 15 H 5.850447 6.934500 6.103258 7.039009 7.899581 16 H 4.979774 6.216852 4.928297 6.598098 7.039009 6 7 8 9 10 6 C 0.000000 7 C 1.548491 0.000000 8 H 1.099753 2.160794 0.000000 9 H 1.098086 2.178024 1.762485 0.000000 10 H 2.178024 1.098086 2.514735 3.082424 0.000000 11 H 2.160794 1.099753 3.059273 2.514735 1.762485 12 C 2.540417 1.503684 2.757362 2.771759 2.141003 13 C 3.593004 2.521100 3.507069 3.975886 2.647586 14 H 2.880825 2.209319 3.183932 2.673560 3.095816 15 H 4.479996 3.511443 4.324976 4.693369 3.731574 16 H 3.896964 2.789271 3.718762 4.523924 2.460128 11 12 13 14 15 11 H 0.000000 12 C 2.142988 0.000000 13 C 3.232144 1.333420 0.000000 14 H 2.554111 1.091923 2.092593 0.000000 15 H 4.144375 2.118921 1.086790 2.435829 0.000000 16 H 3.552158 2.117822 1.088537 3.075820 1.849725 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 -1.879916 0.447265 -0.154292 2 6 0 -2.993965 -0.224545 0.138241 3 1 0 -1.899088 1.538713 -0.128421 4 1 0 -3.024019 -1.312608 0.126862 5 1 0 -3.919722 0.283354 0.395387 6 6 0 -0.557556 -0.175178 -0.507839 7 6 0 0.557556 0.175178 0.507839 8 1 0 -0.236768 0.169622 -1.501652 9 1 0 -0.666186 -1.265895 -0.573619 10 1 0 0.666186 1.265895 0.573619 11 1 0 0.236768 -0.169622 1.501652 12 6 0 1.879916 -0.447265 0.154292 13 6 0 2.993965 0.224545 -0.138241 14 1 0 1.899088 -1.538713 0.128421 15 1 0 3.919722 -0.283354 -0.395387 16 1 0 3.024019 1.312608 -0.126862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1767084 1.3373617 1.3176431 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 211.5455493726 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\anti2\ptfanti2high.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000167 -0.000101 -0.000181 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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -234.611706239 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000193799 0.000250361 0.000145876 2 6 -0.000032204 -0.000151598 -0.000066435 3 1 0.000114490 -0.000030415 0.000018770 4 1 -0.000048948 0.000003304 0.000031956 5 1 -0.000037222 0.000000482 -0.000017142 6 6 0.000326066 -0.000224194 -0.000254810 7 6 -0.000326066 0.000224194 0.000254810 8 1 -0.000067008 0.000000566 0.000047472 9 1 -0.000022255 0.000068160 0.000079524 10 1 0.000022255 -0.000068160 -0.000079524 11 1 0.000067008 -0.000000566 -0.000047472 12 6 0.000193799 -0.000250361 -0.000145876 13 6 0.000032204 0.000151598 0.000066435 14 1 -0.000114490 0.000030415 -0.000018770 15 1 0.000037222 -0.000000482 0.000017142 16 1 0.000048948 -0.000003304 -0.000031956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326066 RMS 0.000130570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230175 RMS 0.000063947 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= -1.97D-05 DEPred=-1.68D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.6765D-01 2.2112D-01 Trust test= 1.17D+00 RLast= 7.37D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00648 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05393 0.05422 0.09194 0.09334 Eigenvalues --- 0.12841 0.12907 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16880 0.21795 0.21943 Eigenvalues --- 0.22000 0.22037 0.27212 0.31460 0.33663 Eigenvalues --- 0.35277 0.35331 0.35424 0.35804 0.36369 Eigenvalues --- 0.36526 0.36649 0.36755 0.36806 0.37470 Eigenvalues --- 0.62905 0.69592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.94274821D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35662 -0.47944 0.12282 Iteration 1 RMS(Cart)= 0.00600134 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R2 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R3 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R4 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 R5 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R6 2.92622 0.00000 -0.00042 -0.00035 -0.00077 2.92545 R7 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R8 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R9 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R10 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07831 R11 2.84155 0.00023 -0.00014 0.00037 0.00022 2.84178 R12 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R13 2.06344 -0.00003 -0.00012 0.00008 -0.00004 2.06340 R14 2.05373 0.00003 -0.00019 0.00018 -0.00002 2.05372 R15 2.05704 0.00000 -0.00016 0.00011 -0.00005 2.05699 A1 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A2 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A3 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A4 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A5 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A6 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 A7 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A8 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A9 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A10 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A11 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A12 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A13 1.91269 0.00002 0.00016 0.00012 0.00028 1.91297 A14 1.88782 0.00003 0.00001 0.00040 0.00041 1.88823 A15 1.96645 -0.00004 0.00094 -0.00076 0.00018 1.96663 A16 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86088 A17 1.91586 -0.00001 -0.00030 0.00009 -0.00021 1.91565 A18 1.91687 -0.00001 -0.00011 -0.00045 -0.00056 1.91631 A19 2.18678 0.00000 0.00040 -0.00028 0.00012 2.18690 A20 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A21 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07593 A22 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A23 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A24 2.03319 -0.00005 0.00010 -0.00015 -0.00005 2.03314 D1 -3.14061 0.00000 0.00074 -0.00086 -0.00012 -3.14073 D2 0.00636 0.00001 0.00003 0.00033 0.00036 0.00672 D3 -0.01514 0.00003 0.00103 0.00113 0.00216 -0.01298 D4 3.13184 0.00003 0.00032 0.00231 0.00264 3.13448 D5 -2.05272 -0.00005 -0.00559 -0.00621 -0.01180 -2.06452 D6 2.12479 -0.00004 -0.00616 -0.00590 -0.01206 2.11273 D7 0.08404 -0.00005 -0.00496 -0.00651 -0.01147 0.07257 D8 1.07321 -0.00002 -0.00531 -0.00427 -0.00958 1.06363 D9 -1.03247 -0.00002 -0.00588 -0.00396 -0.00984 -1.04231 D10 -3.07321 -0.00003 -0.00467 -0.00458 -0.00925 -3.08246 D11 -1.00305 -0.00002 0.00037 -0.00032 0.00005 -1.00299 D12 1.01935 0.00003 -0.00048 0.00078 0.00030 1.01965 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11920 -0.00005 0.00085 -0.00110 -0.00025 1.11895 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01935 -0.00003 0.00048 -0.00078 -0.00030 -1.01965 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11920 0.00005 -0.00085 0.00110 0.00025 -1.11895 D19 1.00305 0.00002 -0.00037 0.00032 -0.00005 1.00299 D20 2.05272 0.00005 0.00559 0.00621 0.01180 2.06452 D21 -1.07321 0.00002 0.00531 0.00427 0.00958 -1.06363 D22 -0.08404 0.00005 0.00496 0.00651 0.01147 -0.07257 D23 3.07321 0.00003 0.00467 0.00458 0.00925 3.08246 D24 -2.12479 0.00004 0.00616 0.00590 0.01206 -2.11273 D25 1.03247 0.00002 0.00588 0.00396 0.00984 1.04231 D26 -3.13184 -0.00003 -0.00032 -0.00231 -0.00264 -3.13448 D27 0.01514 -0.00003 -0.00103 -0.00113 -0.00216 0.01298 D28 -0.00636 -0.00001 -0.00003 -0.00033 -0.00036 -0.00672 D29 3.14061 0.00000 -0.00074 0.00086 0.00012 3.14073 Item Value Threshold Converged? Maximum Force 0.000230 0.000015 NO RMS Force 0.000064 0.000010 NO Maximum Displacement 0.015846 0.000060 NO RMS Displacement 0.006000 0.000040 NO Predicted change in Energy=-2.401775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880644 0.445873 -0.150234 2 6 0 -2.996898 -0.225008 0.136277 3 1 0 -1.897573 1.537226 -0.120036 4 1 0 -3.029409 -1.312920 0.120371 5 1 0 -3.922363 0.283926 0.392390 6 6 0 -0.558970 -0.177536 -0.505148 7 6 0 0.558970 0.177536 0.505148 8 1 0 -0.242025 0.163214 -1.501631 9 1 0 -0.667572 -1.268515 -0.566105 10 1 0 0.667572 1.268515 0.566105 11 1 0 0.242025 -0.163214 1.501631 12 6 0 1.880644 -0.445873 0.150234 13 6 0 2.996898 0.225008 -0.136277 14 1 0 1.897573 -1.537226 0.120036 15 1 0 3.922363 -0.283926 -0.392390 16 1 0 3.029409 1.312920 -0.120371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333490 0.000000 3 H 1.091902 2.092769 0.000000 4 H 2.118075 1.088513 3.076066 0.000000 5 H 2.118793 1.086781 2.435799 1.849669 0.000000 6 C 1.503803 2.521343 2.209203 2.789882 3.511543 7 C 2.540324 3.597541 2.876493 3.904610 4.484014 8 H 2.142718 3.228434 2.556864 3.546741 4.140866 9 H 2.140939 2.647264 3.095814 2.459979 3.731280 10 H 2.771874 3.980415 2.668888 4.531021 4.697563 11 H 2.757783 3.515484 3.177920 3.732557 4.332721 12 C 3.877212 4.882559 4.275587 4.986109 5.853728 13 C 4.882559 6.016842 5.067348 6.224746 6.939678 14 H 4.275587 5.067348 4.890094 4.932085 6.104295 15 H 5.853728 6.939678 6.104295 7.046197 7.904306 16 H 4.986109 6.224746 4.932085 6.607743 7.046197 6 7 8 9 10 6 C 0.000000 7 C 1.548084 0.000000 8 H 1.099792 2.160777 0.000000 9 H 1.098064 2.177855 1.762427 0.000000 10 H 2.177855 1.098064 2.514874 3.082375 0.000000 11 H 2.160777 1.099792 3.059484 2.514874 1.762427 12 C 2.540324 1.503803 2.757783 2.771874 2.140939 13 C 3.597541 2.521343 3.515484 3.980415 2.647264 14 H 2.876493 2.209203 3.177920 2.668888 3.095814 15 H 4.484014 3.511543 4.332721 4.697563 3.731280 16 H 3.904610 2.789882 3.732557 4.531021 2.459979 11 12 13 14 15 11 H 0.000000 12 C 2.142718 0.000000 13 C 3.228434 1.333490 0.000000 14 H 2.556864 1.091902 2.092769 0.000000 15 H 4.140866 2.118793 1.086781 2.435799 0.000000 16 H 3.546741 2.118075 1.088513 3.076066 1.849669 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 -1.880644 0.445873 -0.150234 2 6 0 -2.996898 -0.225008 0.136277 3 1 0 -1.897573 1.537226 -0.120036 4 1 0 -3.029409 -1.312920 0.120371 5 1 0 -3.922363 0.283926 0.392390 6 6 0 -0.558970 -0.177536 -0.505148 7 6 0 0.558970 0.177536 0.505148 8 1 0 -0.242025 0.163214 -1.501631 9 1 0 -0.667572 -1.268515 -0.566105 10 1 0 0.667572 1.268515 0.566105 11 1 0 0.242025 -0.163214 1.501631 12 6 0 1.880644 -0.445873 0.150234 13 6 0 2.996898 0.225008 -0.136277 14 1 0 1.897573 -1.537226 0.120036 15 1 0 3.922363 -0.283926 -0.392390 16 1 0 3.029409 1.312920 -0.120371 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2494258 1.3356558 1.3154599 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 211.5126914909 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\anti2\ptfanti2high.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 -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) = -234.611709818 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000224429 0.000128844 0.000049237 2 6 0.000029452 -0.000045225 -0.000062163 3 1 0.000080567 -0.000015037 0.000009787 4 1 -0.000024303 -0.000003414 0.000021690 5 1 -0.000041288 -0.000005732 0.000026454 6 6 0.000179216 -0.000183071 -0.000217608 7 6 -0.000179216 0.000183071 0.000217608 8 1 -0.000033537 0.000017250 0.000053011 9 1 -0.000015884 0.000051524 0.000055731 10 1 0.000015884 -0.000051524 -0.000055731 11 1 0.000033537 -0.000017250 -0.000053011 12 6 0.000224429 -0.000128844 -0.000049237 13 6 -0.000029452 0.000045225 0.000062163 14 1 -0.000080567 0.000015037 -0.000009787 15 1 0.000041288 0.000005732 -0.000026454 16 1 0.000024303 0.000003414 -0.000021690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224429 RMS 0.000093480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193302 RMS 0.000045640 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= -3.58D-06 DEPred=-2.40D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.6765D-01 1.1256D-01 Trust test= 1.49D+00 RLast= 3.75D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01704 0.01751 Eigenvalues --- 0.03141 0.03198 0.03198 0.03300 0.04026 Eigenvalues --- 0.04028 0.05319 0.05392 0.09197 0.09337 Eigenvalues --- 0.12843 0.12903 0.15967 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16144 0.21761 0.21943 Eigenvalues --- 0.22000 0.22063 0.27541 0.31460 0.32430 Eigenvalues --- 0.35102 0.35331 0.35424 0.35448 0.36369 Eigenvalues --- 0.36417 0.36649 0.36706 0.36806 0.37783 Eigenvalues --- 0.62905 0.68537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.15458418D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48429 -0.43198 -0.16024 0.10792 Iteration 1 RMS(Cart)= 0.00293306 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 2.23D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R2 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R3 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R4 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R5 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R6 2.92545 0.00009 0.00006 0.00009 0.00015 2.92560 R7 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R8 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R11 2.84178 0.00019 0.00061 0.00013 0.00074 2.84251 R12 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R13 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A2 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A3 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A4 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A5 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A6 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 A7 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A8 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A9 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A10 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A11 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A12 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A13 1.91297 0.00000 0.00013 -0.00003 0.00010 1.91307 A14 1.88823 0.00000 0.00009 0.00007 0.00016 1.88839 A15 1.96663 -0.00001 -0.00005 -0.00010 -0.00015 1.96648 A16 1.86088 0.00002 0.00030 0.00025 0.00055 1.86143 A17 1.91565 -0.00001 -0.00026 0.00006 -0.00020 1.91545 A18 1.91631 -0.00001 -0.00019 -0.00023 -0.00042 1.91589 A19 2.18690 0.00000 0.00010 -0.00010 0.00000 2.18689 A20 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A21 2.07593 0.00008 0.00047 0.00013 0.00060 2.07654 A22 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A23 2.12314 0.00002 0.00032 -0.00012 0.00021 2.12335 A24 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03288 D1 -3.14073 0.00002 0.00008 0.00074 0.00082 -3.13992 D2 0.00672 -0.00001 -0.00004 -0.00007 -0.00011 0.00661 D3 -0.01298 0.00001 0.00091 -0.00017 0.00073 -0.01225 D4 3.13448 -0.00002 0.00079 -0.00098 -0.00019 3.13428 D5 -2.06452 -0.00001 -0.00495 -0.00049 -0.00543 -2.06995 D6 2.11273 0.00000 -0.00490 -0.00035 -0.00525 2.10748 D7 0.07257 -0.00002 -0.00500 -0.00055 -0.00555 0.06702 D8 1.06363 -0.00002 -0.00413 -0.00138 -0.00551 1.05812 D9 -1.04231 -0.00001 -0.00408 -0.00124 -0.00532 -1.04763 D10 -3.08246 -0.00003 -0.00418 -0.00144 -0.00562 -3.08809 D11 -1.00299 -0.00002 -0.00028 -0.00001 -0.00028 -1.00328 D12 1.01965 0.00002 0.00020 0.00031 0.00051 1.02016 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11895 -0.00003 -0.00048 -0.00032 -0.00080 1.11815 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01965 -0.00002 -0.00020 -0.00031 -0.00051 -1.02016 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11895 0.00003 0.00048 0.00032 0.00080 -1.11815 D19 1.00299 0.00002 0.00028 0.00001 0.00028 1.00328 D20 2.06452 0.00001 0.00495 0.00049 0.00543 2.06995 D21 -1.06363 0.00002 0.00413 0.00138 0.00551 -1.05812 D22 -0.07257 0.00002 0.00500 0.00055 0.00555 -0.06702 D23 3.08246 0.00003 0.00418 0.00144 0.00562 3.08809 D24 -2.11273 0.00000 0.00490 0.00035 0.00525 -2.10748 D25 1.04231 0.00001 0.00408 0.00124 0.00532 1.04763 D26 -3.13448 0.00002 -0.00079 0.00098 0.00019 -3.13428 D27 0.01298 -0.00001 -0.00091 0.00017 -0.00073 0.01225 D28 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 D29 3.14073 -0.00002 -0.00008 -0.00074 -0.00082 3.13992 Item Value Threshold Converged? Maximum Force 0.000193 0.000015 NO RMS Force 0.000046 0.000010 NO Maximum Displacement 0.007741 0.000060 NO RMS Displacement 0.002933 0.000040 NO Predicted change in Energy=-7.172868D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881231 0.445212 -0.148773 2 6 0 -2.998477 -0.225208 0.135002 3 1 0 -1.896375 1.536483 -0.115939 4 1 0 -3.032167 -1.313045 0.117043 5 1 0 -3.923679 0.284031 0.391713 6 6 0 -0.559543 -0.178873 -0.504100 7 6 0 0.559543 0.178873 0.504100 8 1 0 -0.244290 0.160072 -1.501649 9 1 0 -0.668160 -1.269908 -0.562278 10 1 0 0.668160 1.269908 0.562278 11 1 0 0.244290 -0.160072 1.501649 12 6 0 1.881231 -0.445212 0.148773 13 6 0 2.998477 0.225208 -0.135002 14 1 0 1.896375 -1.536483 0.115939 15 1 0 3.923679 -0.284031 -0.391713 16 1 0 3.032167 1.313045 -0.117043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 H 1.091869 2.093121 0.000000 4 H 2.118202 1.088507 3.076380 0.000000 5 H 2.118891 1.086841 2.436454 1.849564 0.000000 6 C 1.504194 2.521705 2.209125 2.790347 3.512004 7 C 2.540582 3.599864 2.873863 3.908454 4.485863 8 H 2.142698 3.226859 2.558141 3.544362 4.139818 9 H 2.141066 2.647258 3.095733 2.460055 3.731384 10 H 2.772203 3.982733 2.666061 4.534567 4.699578 11 H 2.758278 3.519589 3.174483 3.739205 4.336029 12 C 3.877823 4.884685 4.274050 4.989551 5.855578 13 C 4.884685 6.019904 5.067483 6.228838 6.942416 14 H 4.274050 5.067483 4.886906 4.933605 6.104372 15 H 5.855578 6.942416 6.104372 7.049929 7.906800 16 H 4.989551 6.228838 4.933605 6.612662 7.049929 6 7 8 9 10 6 C 0.000000 7 C 1.548161 0.000000 8 H 1.099715 2.160909 0.000000 9 H 1.097971 2.177930 1.762648 0.000000 10 H 2.177930 1.097971 2.514775 3.082375 0.000000 11 H 2.160909 1.099715 3.059575 2.514775 1.762648 12 C 2.540582 1.504194 2.758278 2.772203 2.141066 13 C 3.599864 2.521705 3.519589 3.982733 2.647258 14 H 2.873863 2.209125 3.174483 2.666061 3.095733 15 H 4.485863 3.512004 4.336029 4.699578 3.731384 16 H 3.908454 2.790347 3.739205 4.534567 2.460055 11 12 13 14 15 11 H 0.000000 12 C 2.142698 0.000000 13 C 3.226859 1.333503 0.000000 14 H 2.558141 1.091869 2.093121 0.000000 15 H 4.139818 2.118891 1.086841 2.436454 0.000000 16 H 3.544362 2.118202 1.088507 3.076380 1.849564 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 -1.881231 0.445212 -0.148773 2 6 0 -2.998477 -0.225208 0.135002 3 1 0 -1.896375 1.536483 -0.115939 4 1 0 -3.032167 -1.313045 0.117043 5 1 0 -3.923679 0.284031 0.391713 6 6 0 -0.559543 -0.178873 -0.504100 7 6 0 0.559543 0.178873 0.504100 8 1 0 -0.244290 0.160072 -1.501649 9 1 0 -0.668160 -1.269908 -0.562278 10 1 0 0.668160 1.269908 0.562278 11 1 0 0.244290 -0.160072 1.501649 12 6 0 1.881231 -0.445212 0.148773 13 6 0 2.998477 0.225208 -0.135002 14 1 0 1.896375 -1.536483 0.115939 15 1 0 3.923679 -0.284031 -0.391713 16 1 0 3.032167 1.313045 -0.117043 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792276 1.3346641 1.3142554 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 211.4827642136 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\anti2\ptfanti2high.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000007 -0.000053 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) = -234.611710627 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 -0.000019382 -0.000005683 0.000029623 2 6 0.000013956 0.000014688 0.000008774 3 1 0.000008185 0.000002977 -0.000010369 4 1 -0.000002801 -0.000004247 -0.000004872 5 1 -0.000008519 -0.000006089 -0.000004424 6 6 0.000012980 -0.000013183 -0.000033826 7 6 -0.000012980 0.000013183 0.000033826 8 1 0.000006834 -0.000000082 0.000002606 9 1 -0.000002202 0.000005267 0.000006169 10 1 0.000002202 -0.000005267 -0.000006169 11 1 -0.000006834 0.000000082 -0.000002606 12 6 0.000019382 0.000005683 -0.000029623 13 6 -0.000013956 -0.000014688 -0.000008774 14 1 -0.000008185 -0.000002977 0.000010369 15 1 0.000008519 0.000006089 0.000004424 16 1 0.000002801 0.000004247 0.000004872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033826 RMS 0.000012493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014749 RMS 0.000006215 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= -8.08D-07 DEPred=-7.17D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.91D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01705 0.01766 Eigenvalues --- 0.03141 0.03198 0.03198 0.03344 0.04028 Eigenvalues --- 0.04033 0.04847 0.05392 0.09220 0.09336 Eigenvalues --- 0.12841 0.12929 0.14613 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16097 0.21604 0.21944 Eigenvalues --- 0.22000 0.22049 0.27280 0.30132 0.31460 Eigenvalues --- 0.35054 0.35331 0.35415 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37858 Eigenvalues --- 0.62905 0.68106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.09314981D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90118 0.19915 -0.13207 0.02791 0.00383 Iteration 1 RMS(Cart)= 0.00008068 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R2 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R3 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R4 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R5 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R6 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R7 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R8 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07484 R10 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R11 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A2 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A3 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A4 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A5 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A6 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A7 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A8 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A9 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A10 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A12 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A14 1.88839 0.00000 0.00001 -0.00002 -0.00002 1.88838 A15 1.96648 -0.00001 -0.00010 0.00000 -0.00009 1.96638 A16 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A17 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A18 1.91589 0.00001 0.00001 0.00007 0.00008 1.91598 A19 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A20 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A22 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A23 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A24 2.03288 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 D2 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D3 -0.01225 0.00000 0.00000 -0.00005 -0.00004 -0.01229 D4 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D5 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D6 2.10748 0.00000 0.00016 -0.00006 0.00010 2.10758 D7 0.06702 -0.00001 0.00005 -0.00008 -0.00003 0.06699 D8 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D9 -1.04763 0.00001 0.00032 -0.00002 0.00030 -1.04733 D10 -3.08809 0.00000 0.00020 -0.00004 0.00017 -3.08792 D11 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D12 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D19 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D20 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D21 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D22 -0.06702 0.00001 -0.00005 0.00008 0.00003 -0.06699 D23 3.08809 0.00000 -0.00020 0.00004 -0.00017 3.08792 D24 -2.10748 0.00000 -0.00016 0.00006 -0.00010 -2.10758 D25 1.04763 -0.00001 -0.00032 0.00002 -0.00030 1.04733 D26 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D27 0.01225 0.00000 0.00000 0.00005 0.00004 0.01229 D28 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D29 3.13992 0.00001 0.00015 0.00010 0.00025 3.14017 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000229 0.000060 NO RMS Displacement 0.000081 0.000040 NO Predicted change in Energy=-1.502622D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881215 0.445239 -0.148716 2 6 0 -2.998438 -0.225192 0.135099 3 1 0 -1.896320 1.536517 -0.116061 4 1 0 -3.032107 -1.313034 0.117061 5 1 0 -3.923720 0.283967 0.391706 6 6 0 -0.559519 -0.178855 -0.504144 7 6 0 0.559519 0.178855 0.504144 8 1 0 -0.244202 0.160143 -1.501647 9 1 0 -0.668165 -1.269876 -0.562307 10 1 0 0.668165 1.269876 0.562307 11 1 0 0.244202 -0.160143 1.501647 12 6 0 1.881215 -0.445239 0.148716 13 6 0 2.998438 0.225192 -0.135099 14 1 0 1.896320 -1.536517 0.116061 15 1 0 3.923720 -0.283967 -0.391706 16 1 0 3.032107 1.313034 -0.117061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333498 0.000000 3 H 1.091871 2.093171 0.000000 4 H 2.118187 1.088513 3.076410 0.000000 5 H 2.118937 1.086848 2.436609 1.849545 0.000000 6 C 1.504228 2.521726 2.209105 2.790331 3.512065 7 C 2.540545 3.599793 2.873855 3.908369 4.485881 8 H 2.142783 3.226955 2.558075 3.544416 4.139925 9 H 2.141067 2.647246 3.095697 2.460006 3.731382 10 H 2.772168 3.982676 2.666057 4.534499 4.699631 11 H 2.758184 3.519431 3.174503 3.739042 4.335986 12 C 3.877795 4.884631 4.274018 4.989470 5.855601 13 C 4.884631 6.019832 5.067404 6.228740 6.942424 14 H 4.274018 5.067404 4.886873 4.933492 6.104343 15 H 5.855601 6.942424 6.104343 7.049919 7.906871 16 H 4.989470 6.228740 4.933492 6.612545 7.049919 6 7 8 9 10 6 C 0.000000 7 C 1.548176 0.000000 8 H 1.099708 2.160907 0.000000 9 H 1.097958 2.177923 1.762685 0.000000 10 H 2.177923 1.097958 2.514722 3.082349 0.000000 11 H 2.160907 1.099708 3.059559 2.514722 1.762685 12 C 2.540545 1.504228 2.758184 2.772168 2.141067 13 C 3.599793 2.521726 3.519431 3.982676 2.647246 14 H 2.873855 2.209105 3.174503 2.666057 3.095697 15 H 4.485881 3.512065 4.335986 4.699631 3.731382 16 H 3.908369 2.790331 3.739042 4.534499 2.460006 11 12 13 14 15 11 H 0.000000 12 C 2.142783 0.000000 13 C 3.226955 1.333498 0.000000 14 H 2.558075 1.091871 2.093171 0.000000 15 H 4.139925 2.118937 1.086848 2.436609 0.000000 16 H 3.544416 2.118187 1.088513 3.076410 1.849545 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 -1.881215 0.445239 -0.148716 2 6 0 -2.998438 -0.225192 0.135099 3 1 0 -1.896320 1.536517 -0.116061 4 1 0 -3.032107 -1.313034 0.117061 5 1 0 -3.923720 0.283967 0.391706 6 6 0 -0.559519 -0.178855 -0.504144 7 6 0 0.559519 0.178855 0.504144 8 1 0 -0.244202 0.160143 -1.501647 9 1 0 -0.668165 -1.269876 -0.562307 10 1 0 0.668165 1.269876 0.562307 11 1 0 0.244202 -0.160143 1.501647 12 6 0 1.881215 -0.445239 0.148716 13 6 0 2.998438 0.225192 -0.135099 14 1 0 1.896320 -1.536517 0.116061 15 1 0 3.923720 -0.283967 -0.391706 16 1 0 3.032107 1.313034 -0.117061 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2783225 1.3346882 1.3142837 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 211.4827136028 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\anti2\ptfanti2high.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000008 0.000002 Ang= 0.00 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) = -234.611710640 A.U. after 5 cycles NFock= 5 Conv=0.60D-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 -0.000000651 -0.000003777 -0.000001561 2 6 0.000002048 0.000006569 -0.000001147 3 1 0.000001169 0.000001440 -0.000000345 4 1 0.000000123 -0.000001618 0.000000930 5 1 0.000000229 -0.000002217 0.000000502 6 6 -0.000002211 0.000000570 0.000001174 7 6 0.000002211 -0.000000570 -0.000001174 8 1 -0.000000514 -0.000000772 -0.000000048 9 1 0.000000107 -0.000001485 0.000000108 10 1 -0.000000107 0.000001485 -0.000000108 11 1 0.000000514 0.000000772 0.000000048 12 6 0.000000651 0.000003777 0.000001561 13 6 -0.000002048 -0.000006569 0.000001147 14 1 -0.000001169 -0.000001440 0.000000345 15 1 -0.000000229 0.000002217 -0.000000502 16 1 -0.000000123 0.000001618 -0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003174 RMS 0.000001228 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.37D-08 DEPred=-1.50D-08 R= 9.12D-01 Trust test= 9.12D-01 RLast= 8.75D-04 DXMaxT set to 3.38D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00236 0.00648 0.01705 0.01911 Eigenvalues --- 0.03125 0.03198 0.03198 0.03655 0.04029 Eigenvalues --- 0.04183 0.04799 0.05392 0.09263 0.09335 Eigenvalues --- 0.12841 0.13031 0.13604 0.15921 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.21611 0.21944 Eigenvalues --- 0.22000 0.22196 0.27500 0.30679 0.31460 Eigenvalues --- 0.35089 0.35331 0.35424 0.35509 0.36369 Eigenvalues --- 0.36438 0.36649 0.36709 0.36806 0.37582 Eigenvalues --- 0.62905 0.68418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.11611726D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.00708 0.00226 -0.01795 0.00959 -0.00097 Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.88D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51995 0.00000 0.00000 0.00000 0.00000 2.51994 R2 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R3 2.84258 0.00000 0.00000 -0.00001 -0.00001 2.84257 R4 2.05699 0.00000 0.00000 0.00001 0.00001 2.05700 R5 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R6 2.92563 0.00000 0.00001 0.00000 0.00000 2.92563 R7 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R8 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R9 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R10 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R11 2.84258 0.00000 0.00000 -0.00001 -0.00001 2.84257 R12 2.51995 0.00000 0.00000 0.00000 0.00000 2.51994 R13 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R15 2.05699 0.00000 0.00000 0.00001 0.00001 2.05700 A1 2.07663 0.00000 0.00000 0.00001 0.00001 2.07664 A2 2.18688 0.00000 0.00000 -0.00001 -0.00001 2.18688 A3 2.01960 0.00000 0.00000 0.00000 -0.00001 2.01960 A4 2.12332 0.00000 0.00000 -0.00001 -0.00001 2.12331 A5 2.12703 0.00000 0.00000 0.00002 0.00002 2.12705 A6 2.03282 0.00000 0.00000 -0.00001 -0.00001 2.03281 A7 1.96638 0.00000 0.00000 -0.00001 -0.00001 1.96638 A8 1.91598 0.00000 0.00000 0.00000 0.00000 1.91597 A9 1.91542 0.00000 0.00000 0.00001 0.00000 1.91543 A10 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A11 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A12 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A13 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A14 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A15 1.96638 0.00000 0.00000 -0.00001 -0.00001 1.96638 A16 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A17 1.91542 0.00000 0.00000 0.00001 0.00000 1.91543 A18 1.91598 0.00000 0.00000 0.00000 0.00000 1.91597 A19 2.18688 0.00000 0.00000 -0.00001 -0.00001 2.18688 A20 2.01960 0.00000 0.00000 0.00000 -0.00001 2.01960 A21 2.07663 0.00000 0.00000 0.00001 0.00001 2.07664 A22 2.12703 0.00000 0.00000 0.00002 0.00002 2.12705 A23 2.12332 0.00000 0.00000 -0.00001 -0.00001 2.12331 A24 2.03282 0.00000 0.00000 -0.00001 -0.00001 2.03281 D1 -3.14017 0.00000 0.00001 0.00001 0.00002 -3.14015 D2 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D3 -0.01229 0.00000 -0.00001 0.00000 -0.00001 -0.01230 D4 3.13449 0.00000 -0.00002 -0.00001 -0.00003 3.13446 D5 -2.06988 0.00000 0.00003 -0.00001 0.00002 -2.06986 D6 2.10758 0.00000 0.00003 -0.00001 0.00002 2.10761 D7 0.06699 0.00000 0.00003 -0.00001 0.00002 0.06701 D8 1.05839 0.00000 0.00001 -0.00002 0.00000 1.05839 D9 -1.04733 0.00000 0.00002 -0.00001 0.00000 -1.04733 D10 -3.08792 0.00000 0.00001 -0.00001 0.00000 -3.08792 D11 -1.00339 0.00000 0.00000 0.00000 0.00000 -1.00339 D12 1.02013 0.00000 0.00000 0.00001 0.00001 1.02014 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11807 0.00000 0.00000 0.00000 0.00000 1.11807 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02013 0.00000 0.00000 -0.00001 -0.00001 -1.02014 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11807 0.00000 0.00000 0.00000 0.00000 -1.11807 D19 1.00339 0.00000 0.00000 0.00000 0.00000 1.00339 D20 2.06988 0.00000 -0.00003 0.00001 -0.00002 2.06986 D21 -1.05839 0.00000 -0.00001 0.00002 0.00000 -1.05839 D22 -0.06699 0.00000 -0.00003 0.00001 -0.00002 -0.06701 D23 3.08792 0.00000 -0.00001 0.00001 0.00000 3.08792 D24 -2.10758 0.00000 -0.00003 0.00001 -0.00002 -2.10761 D25 1.04733 0.00000 -0.00002 0.00001 0.00000 1.04733 D26 -3.13449 0.00000 0.00002 0.00001 0.00003 -3.13446 D27 0.01229 0.00000 0.00001 0.00000 0.00001 0.01230 D28 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D29 3.14017 0.00000 -0.00001 -0.00001 -0.00002 3.14015 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000061 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-2.623461D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881204 0.445246 -0.148731 2 6 0 -2.998421 -0.225185 0.135097 3 1 0 -1.896296 1.536526 -0.116074 4 1 0 -3.032075 -1.313031 0.117066 5 1 0 -3.923708 0.283951 0.391725 6 6 0 -0.559514 -0.178855 -0.504151 7 6 0 0.559514 0.178855 0.504151 8 1 0 -0.244188 0.160147 -1.501650 9 1 0 -0.668162 -1.269876 -0.562319 10 1 0 0.668162 1.269876 0.562319 11 1 0 0.244188 -0.160147 1.501650 12 6 0 1.881204 -0.445246 0.148731 13 6 0 2.998421 0.225185 -0.135097 14 1 0 1.896296 -1.536526 0.116074 15 1 0 3.923708 -0.283951 -0.391725 16 1 0 3.032075 1.313031 -0.117066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333495 0.000000 3 H 1.091873 2.093178 0.000000 4 H 2.118181 1.088515 3.076414 0.000000 5 H 2.118945 1.086846 2.436638 1.849540 0.000000 6 C 1.504224 2.521716 2.209100 2.790309 3.512063 7 C 2.540537 3.599771 2.873840 3.908334 4.485863 8 H 2.142777 3.226952 2.558066 3.544405 4.139935 9 H 2.141068 2.647239 3.095697 2.459982 3.731375 10 H 2.772161 3.982657 2.666039 4.534469 4.699620 11 H 2.758179 3.519405 3.174492 3.738999 4.335956 12 C 3.877781 4.884604 4.273997 4.989426 5.855577 13 C 4.884604 6.019796 5.067369 6.228690 6.942396 14 H 4.273997 5.067369 4.886849 4.933436 6.104307 15 H 5.855577 6.942396 6.104307 7.049879 7.906848 16 H 4.989426 6.228690 4.933436 6.612483 7.049879 6 7 8 9 10 6 C 0.000000 7 C 1.548178 0.000000 8 H 1.099707 2.160909 0.000000 9 H 1.097960 2.177928 1.762686 0.000000 10 H 2.177928 1.097960 2.514727 3.082355 0.000000 11 H 2.160909 1.099707 3.059561 2.514727 1.762686 12 C 2.540537 1.504224 2.758179 2.772161 2.141068 13 C 3.599771 2.521716 3.519405 3.982657 2.647239 14 H 2.873840 2.209100 3.174492 2.666039 3.095697 15 H 4.485863 3.512063 4.335956 4.699620 3.731375 16 H 3.908334 2.790309 3.738999 4.534469 2.459982 11 12 13 14 15 11 H 0.000000 12 C 2.142777 0.000000 13 C 3.226952 1.333495 0.000000 14 H 2.558066 1.091873 2.093178 0.000000 15 H 4.139935 2.118945 1.086846 2.436638 0.000000 16 H 3.544405 2.118181 1.088515 3.076414 1.849540 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 -1.881204 0.445246 -0.148731 2 6 0 -2.998421 -0.225185 0.135097 3 1 0 -1.896296 1.536526 -0.116074 4 1 0 -3.032075 -1.313031 0.117066 5 1 0 -3.923708 0.283951 0.391725 6 6 0 -0.559514 -0.178855 -0.504151 7 6 0 0.559514 0.178855 0.504151 8 1 0 -0.244188 0.160147 -1.501650 9 1 0 -0.668162 -1.269876 -0.562319 10 1 0 0.668162 1.269876 0.562319 11 1 0 0.244188 -0.160147 1.501650 12 6 0 1.881204 -0.445246 0.148731 13 6 0 2.998421 0.225185 -0.135097 14 1 0 1.896296 -1.536526 0.116074 15 1 0 3.923708 -0.283951 -0.391725 16 1 0 3.032075 1.313031 -0.117066 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2780930 1.3347022 1.3142982 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 211.4832018145 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\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\TUTORIAL\anti2\ptfanti2high.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 0.000001 Ang= 0.00 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) = -234.611710641 A.U. after 4 cycles NFock= 4 Conv=0.62D-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 -0.000000263 -0.000000879 -0.000000344 2 6 0.000000460 0.000001749 0.000000033 3 1 0.000000094 0.000000117 -0.000000672 4 1 0.000000019 -0.000000112 0.000000618 5 1 -0.000000164 -0.000000251 -0.000000049 6 6 -0.000000863 0.000000446 0.000000929 7 6 0.000000863 -0.000000446 -0.000000929 8 1 0.000000196 -0.000000842 -0.000000351 9 1 0.000000206 -0.000000487 0.000000431 10 1 -0.000000206 0.000000487 -0.000000431 11 1 -0.000000196 0.000000842 0.000000351 12 6 0.000000263 0.000000879 0.000000344 13 6 -0.000000460 -0.000001749 -0.000000033 14 1 -0.000000094 -0.000000117 0.000000672 15 1 0.000000164 0.000000251 0.000000049 16 1 -0.000000019 0.000000112 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001749 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000857 RMS 0.000000248 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.00D-10 DEPred=-2.62D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.86D-05 DXMaxT set to 3.38D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00648 0.01705 0.01918 Eigenvalues --- 0.03129 0.03198 0.03198 0.03717 0.04029 Eigenvalues --- 0.04186 0.04898 0.05392 0.09199 0.09335 Eigenvalues --- 0.11977 0.12841 0.13045 0.15262 0.15999 Eigenvalues --- 0.16000 0.16000 0.16020 0.21867 0.21944 Eigenvalues --- 0.22000 0.22108 0.27561 0.30809 0.31460 Eigenvalues --- 0.35041 0.35331 0.35424 0.35525 0.36369 Eigenvalues --- 0.36482 0.36484 0.36649 0.36806 0.37341 Eigenvalues --- 0.62905 0.67329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.05148546D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.17464 -0.17244 -0.00357 0.00214 -0.00077 Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.66D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51994 0.00000 0.00000 0.00000 0.00000 2.51994 R2 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R3 2.84257 0.00000 0.00000 0.00000 0.00000 2.84257 R4 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R5 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R6 2.92563 0.00000 0.00000 0.00000 0.00000 2.92563 R7 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R8 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R9 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R10 2.07815 0.00000 0.00000 0.00000 0.00000 2.07815 R11 2.84257 0.00000 0.00000 0.00000 0.00000 2.84257 R12 2.51994 0.00000 0.00000 0.00000 0.00000 2.51994 R13 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R15 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 A1 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A2 2.18688 0.00000 0.00000 0.00000 0.00000 2.18688 A3 2.01960 0.00000 0.00000 0.00000 0.00000 2.01960 A4 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A5 2.12705 0.00000 0.00000 0.00000 0.00001 2.12706 A6 2.03281 0.00000 0.00000 0.00000 0.00000 2.03281 A7 1.96638 0.00000 0.00000 0.00000 0.00000 1.96638 A8 1.91597 0.00000 0.00000 0.00000 0.00000 1.91598 A9 1.91543 0.00000 0.00000 0.00000 0.00000 1.91543 A10 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A11 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A12 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A13 1.91306 0.00000 0.00000 0.00000 0.00000 1.91306 A14 1.88838 0.00000 0.00000 0.00000 0.00000 1.88838 A15 1.96638 0.00000 0.00000 0.00000 0.00000 1.96638 A16 1.86151 0.00000 0.00000 0.00000 0.00000 1.86151 A17 1.91543 0.00000 0.00000 0.00000 0.00000 1.91543 A18 1.91597 0.00000 0.00000 0.00000 0.00000 1.91598 A19 2.18688 0.00000 0.00000 0.00000 0.00000 2.18688 A20 2.01960 0.00000 0.00000 0.00000 0.00000 2.01960 A21 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A22 2.12705 0.00000 0.00000 0.00000 0.00001 2.12706 A23 2.12331 0.00000 0.00000 0.00000 0.00000 2.12331 A24 2.03281 0.00000 0.00000 0.00000 0.00000 2.03281 D1 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D2 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D3 -0.01230 0.00000 0.00000 0.00000 0.00000 -0.01230 D4 3.13446 0.00000 0.00000 0.00000 0.00000 3.13446 D5 -2.06986 0.00000 0.00000 0.00000 0.00000 -2.06986 D6 2.10761 0.00000 0.00000 0.00000 0.00000 2.10760 D7 0.06701 0.00000 0.00000 0.00000 0.00000 0.06701 D8 1.05839 0.00000 0.00000 0.00000 0.00000 1.05839 D9 -1.04733 0.00000 0.00000 0.00000 0.00000 -1.04733 D10 -3.08792 0.00000 0.00000 0.00000 0.00000 -3.08792 D11 -1.00339 0.00000 0.00000 0.00000 0.00000 -1.00338 D12 1.02014 0.00000 0.00000 0.00000 0.00000 1.02013 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11807 0.00000 0.00000 0.00000 0.00001 1.11808 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02014 0.00000 0.00000 0.00000 0.00000 -1.02013 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11807 0.00000 0.00000 0.00000 -0.00001 -1.11808 D19 1.00339 0.00000 0.00000 0.00000 0.00000 1.00338 D20 2.06986 0.00000 0.00000 0.00000 0.00000 2.06986 D21 -1.05839 0.00000 0.00000 0.00000 0.00000 -1.05839 D22 -0.06701 0.00000 0.00000 0.00000 0.00000 -0.06701 D23 3.08792 0.00000 0.00000 0.00000 0.00000 3.08792 D24 -2.10761 0.00000 0.00000 0.00000 0.00000 -2.10760 D25 1.04733 0.00000 0.00000 0.00000 0.00000 1.04733 D26 -3.13446 0.00000 0.00000 0.00000 0.00000 -3.13446 D27 0.01230 0.00000 0.00000 0.00000 0.00000 0.01230 D28 -0.00661 0.00000 0.00000 0.00000 0.00000 -0.00661 D29 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-1.510358D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0868 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5482 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.098 -DE/DX = 0.0 ! ! R9 R(7,10) 1.098 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9826 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.2988 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.7144 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.6568 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8709 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.4716 -DE/DX = 0.0 ! ! A7 A(1,6,7) 112.6651 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7772 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.7458 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.1962 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6102 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.6567 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.6102 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.1962 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.6651 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.6567 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7458 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7772 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.2988 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.7144 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9826 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8709 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6568 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4716 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.9173 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.3788 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -0.7046 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.5915 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -118.5943 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 120.7569 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 3.8396 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 60.6413 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -60.0075 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -176.9248 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -57.4899 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 58.4494 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 64.0607 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.4494 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.0607 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 57.4899 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 118.5943 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -60.6413 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -3.8396 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 176.9248 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -120.7569 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 60.0075 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.5915 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.7046 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3788 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881204 0.445246 -0.148731 2 6 0 -2.998421 -0.225185 0.135097 3 1 0 -1.896296 1.536526 -0.116074 4 1 0 -3.032075 -1.313031 0.117066 5 1 0 -3.923708 0.283951 0.391725 6 6 0 -0.559514 -0.178855 -0.504151 7 6 0 0.559514 0.178855 0.504151 8 1 0 -0.244188 0.160147 -1.501650 9 1 0 -0.668162 -1.269876 -0.562319 10 1 0 0.668162 1.269876 0.562319 11 1 0 0.244188 -0.160147 1.501650 12 6 0 1.881204 -0.445246 0.148731 13 6 0 2.998421 0.225185 -0.135097 14 1 0 1.896296 -1.536526 0.116074 15 1 0 3.923708 -0.283951 -0.391725 16 1 0 3.032075 1.313031 -0.117066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333495 0.000000 3 H 1.091873 2.093178 0.000000 4 H 2.118181 1.088515 3.076414 0.000000 5 H 2.118945 1.086846 2.436638 1.849540 0.000000 6 C 1.504224 2.521716 2.209100 2.790309 3.512063 7 C 2.540537 3.599771 2.873840 3.908334 4.485863 8 H 2.142777 3.226952 2.558066 3.544405 4.139935 9 H 2.141068 2.647239 3.095697 2.459982 3.731375 10 H 2.772161 3.982657 2.666039 4.534469 4.699620 11 H 2.758179 3.519405 3.174492 3.738999 4.335956 12 C 3.877781 4.884604 4.273997 4.989426 5.855577 13 C 4.884604 6.019796 5.067369 6.228690 6.942396 14 H 4.273997 5.067369 4.886849 4.933436 6.104307 15 H 5.855577 6.942396 6.104307 7.049879 7.906848 16 H 4.989426 6.228690 4.933436 6.612483 7.049879 6 7 8 9 10 6 C 0.000000 7 C 1.548178 0.000000 8 H 1.099707 2.160909 0.000000 9 H 1.097960 2.177928 1.762686 0.000000 10 H 2.177928 1.097960 2.514727 3.082355 0.000000 11 H 2.160909 1.099707 3.059561 2.514727 1.762686 12 C 2.540537 1.504224 2.758179 2.772161 2.141068 13 C 3.599771 2.521716 3.519405 3.982657 2.647239 14 H 2.873840 2.209100 3.174492 2.666039 3.095697 15 H 4.485863 3.512063 4.335956 4.699620 3.731375 16 H 3.908334 2.790309 3.738999 4.534469 2.459982 11 12 13 14 15 11 H 0.000000 12 C 2.142777 0.000000 13 C 3.226952 1.333495 0.000000 14 H 2.558066 1.091873 2.093178 0.000000 15 H 4.139935 2.118945 1.086846 2.436638 0.000000 16 H 3.544405 2.118181 1.088515 3.076414 1.849540 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 -1.881204 0.445246 -0.148731 2 6 0 -2.998421 -0.225185 0.135097 3 1 0 -1.896296 1.536526 -0.116074 4 1 0 -3.032075 -1.313031 0.117066 5 1 0 -3.923708 0.283951 0.391725 6 6 0 -0.559514 -0.178855 -0.504151 7 6 0 0.559514 0.178855 0.504151 8 1 0 -0.244188 0.160147 -1.501650 9 1 0 -0.668162 -1.269876 -0.562319 10 1 0 0.668162 1.269876 0.562319 11 1 0 0.244188 -0.160147 1.501650 12 6 0 1.881204 -0.445246 0.148731 13 6 0 2.998421 0.225185 -0.135097 14 1 0 1.896296 -1.536526 0.116074 15 1 0 3.923708 -0.283951 -0.391725 16 1 0 3.032075 1.313031 -0.117066 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2780930 1.3347022 1.3142982 ********************************************************************** 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 -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80862 -0.76793 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40102 -0.39954 -0.38020 -0.35060 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01996 0.02740 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18785 0.18828 Alpha virt. eigenvalues -- 0.19135 0.20591 0.24361 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53182 0.54842 0.58047 0.60562 0.60756 Alpha virt. eigenvalues -- 0.65083 0.66978 0.67848 0.68782 0.70380 Alpha virt. eigenvalues -- 0.74652 0.76287 0.79369 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90044 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96570 0.99383 1.10446 Alpha virt. eigenvalues -- 1.17500 1.18904 1.30465 1.30960 1.33676 Alpha virt. eigenvalues -- 1.37827 1.47354 1.48768 1.60924 1.62168 Alpha virt. eigenvalues -- 1.67719 1.71134 1.75443 1.85536 1.90205 Alpha virt. eigenvalues -- 1.91172 1.94116 1.98928 1.99921 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13620 2.20153 2.23351 2.25379 Alpha virt. eigenvalues -- 2.34888 2.35737 2.41831 2.46357 2.51936 Alpha virt. eigenvalues -- 2.59871 2.61718 2.78460 2.78808 2.85136 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12833 4.18609 4.32154 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770341 0.685006 0.367100 -0.035266 -0.024692 0.388343 2 C 0.685006 5.007055 -0.047490 0.368716 0.365375 -0.032348 3 H 0.367100 -0.047490 0.610168 0.006120 -0.008203 -0.056905 4 H -0.035266 0.368716 0.006120 0.574901 -0.043782 -0.012405 5 H -0.024692 0.365375 -0.008203 -0.043782 0.568444 0.004903 6 C 0.388343 -0.032348 -0.056905 -0.012405 0.004903 5.054574 7 C -0.041035 -0.001592 -0.002108 0.000191 -0.000103 0.351907 8 H -0.032391 0.000816 -0.001956 0.000154 -0.000207 0.363119 9 H -0.037933 -0.006768 0.005400 0.007086 0.000054 0.367802 10 H -0.002063 0.000083 0.004043 0.000020 0.000005 -0.038444 11 H 0.000500 0.001649 -0.000168 0.000066 -0.000051 -0.043984 12 C 0.003960 -0.000045 0.000030 -0.000008 0.000002 -0.041035 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 -0.001592 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 -0.002108 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.041035 -0.032391 -0.037933 -0.002063 0.000500 0.003960 2 C -0.001592 0.000816 -0.006768 0.000083 0.001649 -0.000045 3 H -0.002108 -0.001956 0.005400 0.004043 -0.000168 0.000030 4 H 0.000191 0.000154 0.007086 0.000020 0.000066 -0.000008 5 H -0.000103 -0.000207 0.000054 0.000005 -0.000051 0.000002 6 C 0.351907 0.363119 0.367802 -0.038444 -0.043984 -0.041035 7 C 5.054574 -0.043984 -0.038444 0.367802 0.363119 0.388343 8 H -0.043984 0.596225 -0.035495 -0.004588 0.006297 0.000500 9 H -0.038444 -0.035495 0.597674 0.005349 -0.004588 -0.002063 10 H 0.367802 -0.004588 0.005349 0.597674 -0.035495 -0.037933 11 H 0.363119 0.006297 -0.004588 -0.035495 0.596225 -0.032391 12 C 0.388343 0.000500 -0.002063 -0.037933 -0.032391 4.770341 13 C -0.032348 0.001649 0.000083 -0.006768 0.000816 0.685006 14 H -0.056905 -0.000168 0.004043 0.005400 -0.001956 0.367100 15 H 0.004903 -0.000051 0.000005 0.000054 -0.000207 -0.024692 16 H -0.012405 0.000066 0.000020 0.007086 0.000154 -0.035266 13 14 15 16 1 C -0.000045 0.000030 0.000002 -0.000008 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001592 -0.002108 -0.000103 0.000191 7 C -0.032348 -0.056905 0.004903 -0.012405 8 H 0.001649 -0.000168 -0.000051 0.000066 9 H 0.000083 0.004043 0.000005 0.000020 10 H -0.006768 0.005400 0.000054 0.007086 11 H 0.000816 -0.001956 -0.000207 0.000154 12 C 0.685006 0.367100 -0.024692 -0.035266 13 C 5.007055 -0.047490 0.365375 0.368716 14 H -0.047490 0.610168 -0.008203 0.006120 15 H 0.365375 -0.008203 0.568444 -0.043782 16 H 0.368716 0.006120 -0.043782 0.574901 Mulliken charges: 1 1 C -0.041848 2 C -0.340457 3 H 0.123963 4 H 0.134208 5 H 0.138254 6 C -0.301914 7 C -0.301914 8 H 0.150016 9 H 0.137778 10 H 0.137778 11 H 0.150016 12 C -0.041848 13 C -0.340457 14 H 0.123963 15 H 0.138254 16 H 0.134208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082115 2 C -0.067995 6 C -0.014120 7 C -0.014120 12 C 0.082115 13 C -0.067995 Electronic spatial extent (au): = 926.3081 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= -38.3808 YY= -35.7643 ZZ= -40.5725 XY= -0.0848 XZ= -1.1480 YZ= -0.1020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4749 ZZ= -2.3333 XY= -0.0848 XZ= -1.1480 YZ= -0.1020 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= -1038.4197 YYYY= -100.1668 ZZZZ= -84.1753 XXXY= -8.2005 XXXZ= -27.8725 YYYX= -0.5413 YYYZ= -0.9701 ZZZX= 0.2558 ZZZY= -2.0606 XXYY= -187.2927 XXZZ= -215.8071 YYZZ= -33.3356 XXYZ= 1.7380 YYXZ= -0.3335 ZZXY= -0.8980 N-N= 2.114832018145D+02 E-N=-9.649329407353D+02 KE= 2.322229947116D+02 Symmetry AG KE= 1.176805515358D+02 Symmetry AU KE= 1.145424431758D+02 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d)|C6H10|PTF11|05-Feb -2014|0||# opt=tight b3lyp/6-31g(d) geom=connectivity int=ultrafine||p tfantihexopt||0,1|C,-1.8812044925,0.4452463756,-0.1487307862|C,-2.9984 208777,-0.2251852477,0.1350971625|H,-1.896295621,1.5365264392,-0.11607 37687|H,-3.0320750241,-1.313030701,0.1170656824|H,-3.9237081297,0.2839 508231,0.3917248916|C,-0.5595143097,-0.1788547206,-0.5041512386|C,0.55 95143097,0.1788547206,0.5041512386|H,-0.2441881816,0.1601466924,-1.501 6500641|H,-0.6681621155,-1.2698762516,-0.5623186755|H,0.6681621155,1.2 698762516,0.5623186755|H,0.2441881816,-0.1601466924,1.5016500641|C,1.8 812044925,-0.4452463756,0.1487307862|C,2.9984208777,0.2251852477,-0.13 50971625|H,1.896295621,-1.5365264392,0.1160737687|H,3.9237081297,-0.28 39508231,-0.3917248916|H,3.0320750241,1.313030701,-0.1170656824||Versi on=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=6.224e-009|RMSF=5. 893e-007|Dipole=0.,0.,0.|Quadrupole=-0.1052724,1.8400106,-1.7347382,-0 .0630748,-0.8535195,-0.0758708|PG=CI [X(C6H10)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 2 minutes 39.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 21:09:15 2014.