Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3152. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\CopeRearrangement\ams_anti2_631gd.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Anti2 Hexadiene ReOptimisation ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52448 0.56452 -0.09658 C 0.52448 -0.56452 0.09658 H -1.26698 0.47898 0.69061 H -1.03168 0.42671 -1.04549 H 1.26698 -0.47898 -0.69061 H 1.03168 -0.42671 1.04549 C -0.12097 -1.92753 0.05022 C -0.18256 -2.76441 1.0642 H -0.56876 -2.19691 -0.89143 H -0.66692 -3.71879 0.98257 H 0.25286 -2.53127 2.01865 C 0.12097 1.92753 -0.05022 C 0.18256 2.76441 -1.0642 H 0.56876 2.19691 0.89143 H 0.66692 3.71879 -0.98257 H -0.25286 2.53127 -2.01865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 estimate D2E/DX2 ! ! R2 R(1,3) 1.0855 estimate D2E/DX2 ! ! R3 R(1,4) 1.0847 estimate D2E/DX2 ! ! R4 R(1,12) 1.5088 estimate D2E/DX2 ! ! R5 R(2,5) 1.0855 estimate D2E/DX2 ! ! R6 R(2,6) 1.0847 estimate D2E/DX2 ! ! R7 R(2,7) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.3162 estimate D2E/DX2 ! ! R9 R(7,9) 1.0769 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0747 estimate D2E/DX2 ! ! R12 R(12,13) 1.3162 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) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3307 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4043 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.3427 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.7302 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9689 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.9779 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.3307 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4043 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.3427 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.7302 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.9689 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.9779 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.8019 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.5122 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6774 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8623 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8246 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3127 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.8019 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5122 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6774 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8623 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8246 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3127 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -62.8169 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 58.955 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.8169 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -58.2281 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -58.955 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 58.2281 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 114.6261 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -64.3041 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -125.2923 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 55.7775 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -6.8122 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 174.2576 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -114.6261 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 64.3041 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 125.2923 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -55.7775 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 6.8122 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -174.2576 estimate D2E/DX2 ! ! D22 D(2,7,8,10) 179.0888 estimate D2E/DX2 ! ! D23 D(2,7,8,11) -1.1545 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.2001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9568 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.0888 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 1.1545 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.2001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9568 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 -0.524477 0.564516 -0.096580 2 6 0 0.524477 -0.564516 0.096580 3 1 0 -1.266985 0.478985 0.690614 4 1 0 -1.031680 0.426714 -1.045487 5 1 0 1.266985 -0.478985 -0.690614 6 1 0 1.031680 -0.426714 1.045487 7 6 0 -0.120966 -1.927529 0.050222 8 6 0 -0.182556 -2.764406 1.064205 9 1 0 -0.568759 -2.196915 -0.891431 10 1 0 -0.666920 -3.718785 0.982571 11 1 0 0.252860 -2.531272 2.018646 12 6 0 0.120966 1.927529 -0.050222 13 6 0 0.182556 2.764406 -1.064205 14 1 0 0.568759 2.196915 0.891431 15 1 0 0.666920 3.718785 -0.982571 16 1 0 -0.252860 2.531272 -2.018646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553168 0.000000 3 H 1.085499 2.156643 0.000000 4 H 1.084743 2.169903 1.752754 0.000000 5 H 2.156643 1.085499 3.040806 2.496013 0.000000 6 H 2.169903 1.084743 2.496013 3.059078 1.752754 7 C 2.528766 1.508824 2.741308 2.751806 2.138580 8 C 3.542041 2.505137 3.440224 3.918553 3.225478 9 H 2.873891 2.199104 3.186036 2.668605 2.522214 10 H 4.419448 3.486234 4.250481 4.629387 4.127450 11 H 3.829143 2.763376 3.624258 4.448442 3.546889 12 C 1.508824 2.528766 2.138580 2.138128 2.741308 13 C 2.505137 3.542041 3.225478 2.634298 3.440224 14 H 2.199104 2.873891 2.522214 3.073543 3.186036 15 H 3.486234 4.419448 4.127450 3.704988 4.250481 16 H 2.763376 3.829143 3.546889 2.445969 3.624258 6 7 8 9 10 6 H 0.000000 7 C 2.138128 0.000000 8 C 2.634298 1.316176 0.000000 9 H 3.073543 1.076939 2.072610 0.000000 10 H 3.704988 2.091875 1.073365 2.416114 0.000000 11 H 2.445969 2.092593 1.074661 3.042269 1.824729 12 C 2.751806 3.863948 4.832011 4.265488 5.793815 13 C 3.918553 4.832011 5.935588 5.020860 6.851473 14 H 2.668605 4.265488 5.020860 4.876298 6.044064 15 H 4.629387 5.793815 6.851473 6.044064 7.807584 16 H 4.448442 4.917166 6.128061 4.870950 6.945644 11 12 13 14 15 11 H 0.000000 12 C 4.917166 0.000000 13 C 6.128061 1.316176 0.000000 14 H 4.870950 1.076939 2.072610 0.000000 15 H 6.945644 2.091875 1.073365 2.416114 0.000000 16 H 6.494986 2.092593 1.074661 3.042269 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524477 0.564516 -0.096580 2 6 0 0.524477 -0.564516 0.096580 3 1 0 -1.266985 0.478985 0.690614 4 1 0 -1.031680 0.426714 -1.045487 5 1 0 1.266985 -0.478985 -0.690614 6 1 0 1.031680 -0.426714 1.045487 7 6 0 -0.120966 -1.927529 0.050222 8 6 0 -0.182556 -2.764406 1.064205 9 1 0 -0.568759 -2.196915 -0.891431 10 1 0 -0.666920 -3.718785 0.982571 11 1 0 0.252860 -2.531272 2.018646 12 6 0 0.120966 1.927529 -0.050222 13 6 0 0.182556 2.764406 -1.064205 14 1 0 0.568759 2.196915 0.891431 15 1 0 0.666920 3.718785 -0.982571 16 1 0 -0.252860 2.531272 -2.018646 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982990 1.3639929 1.3467953 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 213.0951678964 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 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609554883 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 -- -10.18344 -10.18326 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71176 -0.63160 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44102 Alpha occ. eigenvalues -- -0.40210 -0.40155 -0.38033 -0.35151 -0.34134 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24776 Alpha virt. eigenvalues -- 0.02329 0.03340 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15611 0.16316 0.19169 0.19235 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24089 0.29671 0.31578 Alpha virt. eigenvalues -- 0.37755 0.38181 0.48664 0.50985 0.53038 Alpha virt. eigenvalues -- 0.53210 0.54915 0.58112 0.60411 0.60611 Alpha virt. eigenvalues -- 0.65291 0.67148 0.68469 0.69639 0.70096 Alpha virt. eigenvalues -- 0.75212 0.76900 0.79561 0.84323 0.85747 Alpha virt. eigenvalues -- 0.87449 0.88796 0.90955 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96763 0.97899 1.00196 1.11373 Alpha virt. eigenvalues -- 1.18452 1.19756 1.31232 1.32482 1.34811 Alpha virt. eigenvalues -- 1.37448 1.47128 1.49150 1.60032 1.61915 Alpha virt. eigenvalues -- 1.68262 1.71882 1.75971 1.84540 1.91071 Alpha virt. eigenvalues -- 1.92665 1.95268 2.00615 2.00718 2.02945 Alpha virt. eigenvalues -- 2.10831 2.14555 2.21390 2.25220 2.26395 Alpha virt. eigenvalues -- 2.37029 2.38050 2.43402 2.47896 2.51583 Alpha virt. eigenvalues -- 2.61155 2.64068 2.79167 2.80635 2.87303 Alpha virt. eigenvalues -- 2.94857 4.11923 4.14382 4.19003 4.33379 Alpha virt. eigenvalues -- 4.40026 4.51773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051691 0.355129 0.364653 0.369317 -0.043132 -0.038290 2 C 0.355129 5.051691 -0.043132 -0.038290 0.364653 0.369317 3 H 0.364653 -0.043132 0.592124 -0.035761 0.006383 -0.004709 4 H 0.369317 -0.038290 -0.035761 0.594805 -0.004709 0.005532 5 H -0.043132 0.364653 0.006383 -0.004709 0.592124 -0.035761 6 H -0.038290 0.369317 -0.004709 0.005532 -0.035761 0.594805 7 C -0.043177 0.389213 0.000366 -0.002155 -0.031334 -0.037319 8 C -0.002439 -0.032595 0.002034 0.000078 0.001495 -0.007223 9 H -0.001890 -0.057378 -0.000183 0.003951 -0.002380 0.005548 10 H -0.000113 0.005341 -0.000066 0.000005 -0.000224 0.000047 11 H 0.000233 -0.013610 0.000101 0.000025 0.000174 0.007238 12 C 0.389213 -0.043177 -0.031334 -0.037319 0.000366 -0.002155 13 C -0.032595 -0.002439 0.001495 -0.007223 0.002034 0.000078 14 H -0.057378 -0.001890 -0.002380 0.005548 -0.000183 0.003951 15 H 0.005341 -0.000113 -0.000224 0.000047 -0.000066 0.000005 16 H -0.013610 0.000233 0.000174 0.007238 0.000101 0.000025 7 8 9 10 11 12 1 C -0.043177 -0.002439 -0.001890 -0.000113 0.000233 0.389213 2 C 0.389213 -0.032595 -0.057378 0.005341 -0.013610 -0.043177 3 H 0.000366 0.002034 -0.000183 -0.000066 0.000101 -0.031334 4 H -0.002155 0.000078 0.003951 0.000005 0.000025 -0.037319 5 H -0.031334 0.001495 -0.002380 -0.000224 0.000174 0.000366 6 H -0.037319 -0.007223 0.005548 0.000047 0.007238 -0.002155 7 C 4.758344 0.696079 0.368949 -0.024948 -0.035491 0.004244 8 C 0.696079 4.993752 -0.049091 0.366699 0.370524 -0.000024 9 H 0.368949 -0.049091 0.610572 -0.008986 0.006650 0.000008 10 H -0.024948 0.366699 -0.008986 0.570562 -0.045745 0.000002 11 H -0.035491 0.370524 0.006650 -0.045745 0.575945 -0.000013 12 C 0.004244 -0.000024 0.000008 0.000002 -0.000013 4.758344 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696079 14 H 0.000008 0.000001 0.000006 0.000000 0.000000 0.368949 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024948 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035491 13 14 15 16 1 C -0.032595 -0.057378 0.005341 -0.013610 2 C -0.002439 -0.001890 -0.000113 0.000233 3 H 0.001495 -0.002380 -0.000224 0.000174 4 H -0.007223 0.005548 0.000047 0.007238 5 H 0.002034 -0.000183 -0.000066 0.000101 6 H 0.000078 0.003951 0.000005 0.000025 7 C -0.000024 0.000008 0.000002 -0.000013 8 C -0.000002 0.000001 0.000000 0.000000 9 H 0.000001 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.696079 0.368949 -0.024948 -0.035491 13 C 4.993752 -0.049091 0.366699 0.370524 14 H -0.049091 0.610572 -0.008986 0.006650 15 H 0.366699 -0.008986 0.570562 -0.045745 16 H 0.370524 0.006650 -0.045745 0.575945 Mulliken charges: 1 1 C -0.302953 2 C -0.302953 3 H 0.150460 4 H 0.138911 5 H 0.150460 6 H 0.138911 7 C -0.042745 8 C -0.339289 9 H 0.124223 10 H 0.137424 11 H 0.133968 12 C -0.042745 13 C -0.339289 14 H 0.124223 15 H 0.137424 16 H 0.133968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013581 2 C -0.013581 7 C 0.081478 8 C -0.067897 12 C 0.081478 13 C -0.067897 Electronic spatial extent (au): = 908.1214 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= -39.6180 YY= -38.6147 ZZ= -36.1606 XY= 1.5915 XZ= 1.1831 YZ= 0.2218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4869 YY= -0.4836 ZZ= 1.9705 XY= 1.5915 XZ= 1.1831 YZ= 0.2218 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= -94.1830 YYYY= -956.1195 ZZZZ= -167.4294 XXXY= -24.4051 XXXZ= 2.4961 YYYX= 14.0653 YYYZ= 116.1034 ZZZX= 7.0124 ZZZY= 121.1309 XXYY= -187.6297 XXZZ= -44.8055 YYZZ= -184.1270 XXYZ= 46.2679 YYXZ= 1.7520 ZZXY= -10.5470 N-N= 2.130951678964D+02 E-N=-9.683908147083D+02 KE= 2.325010361690D+02 Symmetry AG KE= 1.178141944929D+02 Symmetry AU KE= 1.146868416761D+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 0.015108849 0.003394499 0.001737491 2 6 -0.015108849 -0.003394499 -0.001737491 3 1 -0.006355062 -0.001023222 0.005630375 4 1 -0.004569772 -0.000758576 -0.006871417 5 1 0.006355062 0.001023222 -0.005630375 6 1 0.004569772 0.000758576 0.006871417 7 6 0.008009716 0.017459835 -0.006501171 8 6 -0.001183626 -0.008358875 0.008089768 9 1 -0.004519096 -0.002731981 -0.008783339 10 1 -0.004543921 -0.008966948 -0.000520538 11 1 0.004117009 0.002200447 0.008850098 12 6 -0.008009716 -0.017459835 0.006501171 13 6 0.001183626 0.008358875 -0.008089768 14 1 0.004519096 0.002731981 0.008783339 15 1 0.004543921 0.008966948 0.000520538 16 1 -0.004117009 -0.002200447 -0.008850098 ------------------------------------------------------------------- Cartesian Forces: Max 0.017459835 RMS 0.007185299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022336176 RMS 0.005326862 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62894 0.62894 RFO step: Lambda=-4.26148566D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02371074 RMS(Int)= 0.00008741 Iteration 2 RMS(Cart)= 0.00009091 RMS(Int)= 0.00001691 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001691 ClnCor: largest displacement from symmetrization is 2.08D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93506 -0.00002 0.00000 -0.00007 -0.00007 2.93499 R2 2.05130 0.00851 0.00000 0.02380 0.02380 2.07509 R3 2.04987 0.00824 0.00000 0.02299 0.02299 2.07286 R4 2.85126 -0.00047 0.00000 -0.00148 -0.00148 2.84978 R5 2.05130 0.00851 0.00000 0.02380 0.02380 2.07509 R6 2.04987 0.00824 0.00000 0.02299 0.02299 2.07286 R7 2.85126 -0.00047 0.00000 -0.00148 -0.00148 2.84978 R8 2.48721 0.02234 0.00000 0.03528 0.03528 2.52249 R9 2.03512 0.01025 0.00000 0.02785 0.02785 2.06296 R10 2.02837 0.01007 0.00000 0.02703 0.02703 2.05540 R11 2.03082 0.01000 0.00000 0.02698 0.02698 2.05779 R12 2.48721 0.02234 0.00000 0.03528 0.03528 2.52249 R13 2.03512 0.01025 0.00000 0.02785 0.02785 2.06296 R14 2.02837 0.01007 0.00000 0.02703 0.02703 2.05540 R15 2.03082 0.01000 0.00000 0.02698 0.02698 2.05779 A1 1.89073 -0.00104 0.00000 -0.00477 -0.00479 1.88594 A2 1.90946 -0.00026 0.00000 0.00219 0.00216 1.91163 A3 1.94330 0.00301 0.00000 0.01621 0.01617 1.95947 A4 1.88025 -0.00009 0.00000 -0.00983 -0.00985 1.87040 A5 1.91932 -0.00056 0.00000 -0.00063 -0.00063 1.91868 A6 1.91948 -0.00116 0.00000 -0.00401 -0.00407 1.91540 A7 1.89073 -0.00104 0.00000 -0.00477 -0.00479 1.88594 A8 1.90946 -0.00026 0.00000 0.00219 0.00216 1.91163 A9 1.94330 0.00301 0.00000 0.01621 0.01617 1.95947 A10 1.88025 -0.00009 0.00000 -0.00983 -0.00985 1.87040 A11 1.91932 -0.00056 0.00000 -0.00063 -0.00063 1.91868 A12 1.91948 -0.00116 0.00000 -0.00401 -0.00407 1.91540 A13 2.17820 0.00165 0.00000 0.00737 0.00737 2.18557 A14 2.01607 -0.00054 0.00000 -0.00193 -0.00194 2.01413 A15 2.08876 -0.00112 0.00000 -0.00547 -0.00547 2.08329 A16 2.12690 0.00035 0.00000 0.00214 0.00214 2.12904 A17 2.12624 -0.00023 0.00000 -0.00142 -0.00142 2.12482 A18 2.03004 -0.00012 0.00000 -0.00072 -0.00072 2.02932 A19 2.17820 0.00165 0.00000 0.00737 0.00737 2.18557 A20 2.01607 -0.00054 0.00000 -0.00193 -0.00194 2.01413 A21 2.08876 -0.00112 0.00000 -0.00547 -0.00547 2.08329 A22 2.12690 0.00035 0.00000 0.00214 0.00214 2.12904 A23 2.12624 -0.00023 0.00000 -0.00142 -0.00142 2.12482 A24 2.03004 -0.00012 0.00000 -0.00072 -0.00072 2.02932 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09636 -0.00084 0.00000 -0.01325 -0.01327 -1.10963 D3 1.02896 -0.00050 0.00000 -0.00617 -0.00615 1.02281 D4 1.09636 0.00084 0.00000 0.01325 0.01327 1.10963 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01627 0.00034 0.00000 0.00708 0.00712 -1.00916 D7 -1.02896 0.00050 0.00000 0.00617 0.00615 -1.02281 D8 1.01627 -0.00034 0.00000 -0.00708 -0.00712 1.00916 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00060 0.00030 0.00000 0.01198 0.01196 2.01257 D11 -1.12232 0.00035 0.00000 0.01429 0.01427 -1.10804 D12 -2.18676 0.00057 0.00000 0.01606 0.01606 -2.17070 D13 0.97350 0.00062 0.00000 0.01836 0.01837 0.99187 D14 -0.11890 -0.00059 0.00000 0.00116 0.00117 -0.11772 D15 3.04137 -0.00054 0.00000 0.00347 0.00348 3.04485 D16 -2.00060 -0.00030 0.00000 -0.01198 -0.01196 -2.01257 D17 1.12232 -0.00035 0.00000 -0.01429 -0.01427 1.10804 D18 2.18676 -0.00057 0.00000 -0.01606 -0.01606 2.17070 D19 -0.97350 -0.00062 0.00000 -0.01836 -0.01837 -0.99187 D20 0.11890 0.00059 0.00000 -0.00116 -0.00117 0.11772 D21 -3.04137 0.00054 0.00000 -0.00347 -0.00348 -3.04485 D22 3.12569 -0.00008 0.00000 -0.00274 -0.00274 3.12295 D23 -0.02015 -0.00007 0.00000 -0.00243 -0.00243 -0.02258 D24 0.00349 -0.00003 0.00000 -0.00039 -0.00039 0.00310 D25 3.14084 -0.00002 0.00000 -0.00008 -0.00008 3.14076 D26 -3.12569 0.00008 0.00000 0.00274 0.00274 -3.12295 D27 0.02015 0.00007 0.00000 0.00243 0.00243 0.02258 D28 -0.00349 0.00003 0.00000 0.00039 0.00039 -0.00310 D29 -3.14084 0.00002 0.00000 0.00008 0.00008 -3.14076 Item Value Threshold Converged? Maximum Force 0.022336 0.000450 NO RMS Force 0.005327 0.000300 NO Maximum Displacement 0.077666 0.001800 NO RMS Displacement 0.023675 0.001200 NO Predicted change in Energy=-2.157753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517074 0.570545 -0.100825 2 6 0 0.517074 -0.570545 0.100825 3 1 0 -1.275719 0.485742 0.688524 4 1 0 -1.031297 0.434063 -1.060074 5 1 0 1.275719 -0.485742 -0.688524 6 1 0 1.031297 -0.434063 1.060074 7 6 0 -0.122045 -1.935690 0.055100 8 6 0 -0.180910 -2.792842 1.076683 9 1 0 -0.580340 -2.206505 -0.897988 10 1 0 -0.671127 -3.759884 0.989846 11 1 0 0.263539 -2.562877 2.043825 12 6 0 0.122045 1.935690 -0.055100 13 6 0 0.180910 2.792842 -1.076683 14 1 0 0.580340 2.206505 0.897988 15 1 0 0.671127 3.759884 -0.989846 16 1 0 -0.263539 2.562877 -2.043825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553129 0.000000 3 H 1.098092 2.162229 0.000000 4 H 1.096910 2.180453 1.766354 0.000000 5 H 2.162229 1.098092 3.057756 2.511257 0.000000 6 H 2.180453 1.096910 2.511257 3.082688 1.766354 7 C 2.541963 1.508041 2.755997 2.772379 2.146875 8 C 3.579371 2.525487 3.478273 3.962550 3.249682 9 H 2.889892 2.208690 3.201369 2.683698 2.539656 10 H 4.468323 3.517679 4.299031 4.681996 4.162588 11 H 3.876495 2.794444 3.674266 4.504713 3.578370 12 C 1.508041 2.541963 2.146875 2.143608 2.755997 13 C 2.525487 3.579371 3.249682 2.652085 3.478273 14 H 2.208690 2.889892 2.539656 3.094015 3.201369 15 H 3.517679 4.468323 4.162588 3.736879 4.299031 16 H 2.794444 3.876495 3.578370 2.467603 3.674266 6 7 8 9 10 6 H 0.000000 7 C 2.143608 0.000000 8 C 2.652085 1.334843 0.000000 9 H 3.094015 1.091674 2.098253 0.000000 10 H 3.736879 2.122009 1.087670 2.446456 0.000000 11 H 2.467603 2.120629 1.088936 3.081136 1.848594 12 C 2.772379 3.880633 4.871522 4.285042 5.844708 13 C 3.962550 4.871522 5.997313 5.060128 6.923491 14 H 2.683698 4.285042 5.060128 4.903811 6.096918 15 H 4.681996 5.844708 6.923491 6.096918 7.890991 16 H 4.504713 4.966147 6.199042 4.915313 7.024713 11 12 13 14 15 11 H 0.000000 12 C 4.966147 0.000000 13 C 6.199042 1.334843 0.000000 14 H 4.915313 1.091674 2.098253 0.000000 15 H 7.024713 2.122009 1.087670 2.446456 0.000000 16 H 6.577237 2.120629 1.088936 3.081136 1.848594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517074 0.570545 -0.100825 2 6 0 0.517074 -0.570545 0.100825 3 1 0 -1.275719 0.485742 0.688524 4 1 0 -1.031297 0.434063 -1.060074 5 1 0 1.275719 -0.485742 -0.688524 6 1 0 1.031297 -0.434063 1.060074 7 6 0 -0.122045 -1.935690 0.055100 8 6 0 -0.180910 -2.792842 1.076683 9 1 0 -0.580340 -2.206505 -0.897988 10 1 0 -0.671127 -3.759884 0.989846 11 1 0 0.263539 -2.562877 2.043825 12 6 0 0.122045 1.935690 -0.055100 13 6 0 0.180910 2.792842 -1.076683 14 1 0 0.580340 2.206505 0.897988 15 1 0 0.671127 3.759884 -0.989846 16 1 0 -0.263539 2.562877 -2.043825 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8625542 1.3407949 1.3227185 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 211.4161154288 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= 2.50D-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\ams111\Year 3\PC\CopeRearrangement\ams_anti2_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000334 -0.000122 -0.000002 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611617140 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.003475596 0.000921425 0.000108416 2 6 -0.003475596 -0.000921425 -0.000108416 3 1 -0.000804976 0.000103368 0.000034596 4 1 -0.000541961 -0.000224232 -0.000193735 5 1 0.000804976 -0.000103368 -0.000034596 6 1 0.000541961 0.000224232 0.000193735 7 6 0.001098480 0.001257015 0.001214124 8 6 -0.000134283 0.000270810 -0.001109147 9 1 -0.000375664 -0.000574739 0.000328383 10 1 0.000297882 0.000453568 -0.000290495 11 1 -0.000062883 0.000260149 -0.000359096 12 6 -0.001098480 -0.001257015 -0.001214124 13 6 0.000134283 -0.000270810 0.001109147 14 1 0.000375664 0.000574739 -0.000328383 15 1 -0.000297882 -0.000453568 0.000290495 16 1 0.000062883 -0.000260149 0.000359096 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475596 RMS 0.000929226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001986704 RMS 0.000581964 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= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3694D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04090 Eigenvalues --- 0.04091 0.05360 0.05419 0.09240 0.09250 Eigenvalues --- 0.12786 0.12802 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21834 0.21956 Eigenvalues --- 0.22001 0.22003 0.27282 0.30876 0.31469 Eigenvalues --- 0.34869 0.35338 0.35395 0.35427 0.36367 Eigenvalues --- 0.36370 0.36647 0.36698 0.36808 0.37726 Eigenvalues --- 0.62894 0.67129 RFO step: Lambda=-9.87515125D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01794. Iteration 1 RMS(Cart)= 0.00885853 RMS(Int)= 0.00003412 Iteration 2 RMS(Cart)= 0.00004687 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93499 -0.00154 0.00000 -0.00551 -0.00551 2.92948 R2 2.07509 0.00057 -0.00043 0.00250 0.00207 2.07716 R3 2.07286 0.00045 -0.00041 0.00213 0.00172 2.07457 R4 2.84978 -0.00184 0.00003 -0.00581 -0.00578 2.84400 R5 2.07509 0.00057 -0.00043 0.00250 0.00207 2.07716 R6 2.07286 0.00045 -0.00041 0.00213 0.00172 2.07457 R7 2.84978 -0.00184 0.00003 -0.00581 -0.00578 2.84400 R8 2.52249 -0.00199 -0.00063 -0.00175 -0.00238 2.52011 R9 2.06296 0.00002 -0.00050 0.00110 0.00061 2.06357 R10 2.05540 -0.00051 -0.00049 -0.00033 -0.00082 2.05458 R11 2.05779 -0.00029 -0.00048 0.00024 -0.00024 2.05755 R12 2.52249 -0.00199 -0.00063 -0.00175 -0.00238 2.52011 R13 2.06296 0.00002 -0.00050 0.00110 0.00061 2.06357 R14 2.05540 -0.00051 -0.00049 -0.00033 -0.00082 2.05458 R15 2.05779 -0.00029 -0.00048 0.00024 -0.00024 2.05755 A1 1.88594 0.00013 0.00009 0.00120 0.00128 1.88722 A2 1.91163 -0.00009 -0.00004 0.00038 0.00034 1.91197 A3 1.95947 0.00037 -0.00029 0.00340 0.00311 1.96258 A4 1.87040 -0.00024 0.00018 -0.00546 -0.00528 1.86511 A5 1.91868 -0.00022 0.00001 -0.00117 -0.00116 1.91752 A6 1.91540 0.00003 0.00007 0.00122 0.00129 1.91669 A7 1.88594 0.00013 0.00009 0.00120 0.00128 1.88722 A8 1.91163 -0.00009 -0.00004 0.00038 0.00034 1.91197 A9 1.95947 0.00037 -0.00029 0.00340 0.00311 1.96258 A10 1.87040 -0.00024 0.00018 -0.00546 -0.00528 1.86511 A11 1.91868 -0.00022 0.00001 -0.00117 -0.00116 1.91752 A12 1.91540 0.00003 0.00007 0.00122 0.00129 1.91669 A13 2.18557 0.00002 -0.00013 0.00038 0.00024 2.18581 A14 2.01413 0.00075 0.00003 0.00455 0.00458 2.01871 A15 2.08329 -0.00077 0.00010 -0.00487 -0.00477 2.07853 A16 2.12904 -0.00019 -0.00004 -0.00107 -0.00111 2.12792 A17 2.12482 -0.00025 0.00003 -0.00159 -0.00157 2.12325 A18 2.02932 0.00044 0.00001 0.00266 0.00267 2.03199 A19 2.18557 0.00002 -0.00013 0.00038 0.00024 2.18581 A20 2.01413 0.00075 0.00003 0.00455 0.00458 2.01871 A21 2.08329 -0.00077 0.00010 -0.00487 -0.00477 2.07853 A22 2.12904 -0.00019 -0.00004 -0.00107 -0.00111 2.12792 A23 2.12482 -0.00025 0.00003 -0.00159 -0.00157 2.12325 A24 2.02932 0.00044 0.00001 0.00266 0.00267 2.03199 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10963 -0.00027 0.00024 -0.00563 -0.00539 -1.11502 D3 1.02281 -0.00005 0.00011 -0.00150 -0.00139 1.02142 D4 1.10963 0.00027 -0.00024 0.00563 0.00539 1.11502 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00916 0.00022 -0.00013 0.00413 0.00400 -1.00516 D7 -1.02281 0.00005 -0.00011 0.00150 0.00139 -1.02142 D8 1.00916 -0.00022 0.00013 -0.00413 -0.00400 1.00516 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.01257 0.00010 -0.00021 0.01769 0.01748 2.03005 D11 -1.10804 0.00005 -0.00026 0.01444 0.01419 -1.09386 D12 -2.17070 0.00035 -0.00029 0.02065 0.02036 -2.15034 D13 0.99187 0.00030 -0.00033 0.01740 0.01707 1.00894 D14 -0.11772 -0.00006 -0.00002 0.01402 0.01401 -0.10372 D15 3.04485 -0.00011 -0.00006 0.01078 0.01071 3.05556 D16 -2.01257 -0.00010 0.00021 -0.01769 -0.01748 -2.03005 D17 1.10804 -0.00005 0.00026 -0.01444 -0.01419 1.09386 D18 2.17070 -0.00035 0.00029 -0.02065 -0.02036 2.15034 D19 -0.99187 -0.00030 0.00033 -0.01740 -0.01707 -1.00894 D20 0.11772 0.00006 0.00002 -0.01402 -0.01401 0.10372 D21 -3.04485 0.00011 0.00006 -0.01078 -0.01071 -3.05556 D22 3.12295 0.00017 0.00005 0.00583 0.00587 3.12882 D23 -0.02258 0.00009 0.00004 0.00322 0.00326 -0.01932 D24 0.00310 0.00010 0.00001 0.00235 0.00237 0.00547 D25 3.14076 0.00001 0.00000 -0.00025 -0.00025 3.14051 D26 -3.12295 -0.00017 -0.00005 -0.00583 -0.00587 -3.12882 D27 0.02258 -0.00009 -0.00004 -0.00322 -0.00326 0.01932 D28 -0.00310 -0.00010 -0.00001 -0.00235 -0.00237 -0.00547 D29 -3.14076 -0.00001 0.00000 0.00025 0.00025 -3.14051 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.021791 0.001800 NO RMS Displacement 0.008859 0.001200 NO Predicted change in Energy=-5.094087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512655 0.571624 -0.105938 2 6 0 0.512655 -0.571624 0.105938 3 1 0 -1.280061 0.492271 0.677008 4 1 0 -1.023506 0.433296 -1.067760 5 1 0 1.280061 -0.492271 -0.677008 6 1 0 1.023506 -0.433296 1.067760 7 6 0 -0.126927 -1.933133 0.059055 8 6 0 -0.178518 -2.794435 1.075884 9 1 0 -0.591871 -2.204776 -0.890939 10 1 0 -0.665909 -3.762090 0.985461 11 1 0 0.271777 -2.566987 2.040770 12 6 0 0.126927 1.933133 -0.059055 13 6 0 0.178518 2.794435 -1.075884 14 1 0 0.591871 2.204776 0.890939 15 1 0 0.665909 3.762090 -0.985461 16 1 0 -0.271777 2.566987 -2.040770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550215 0.000000 3 H 1.099187 2.161440 0.000000 4 H 1.097817 2.178812 1.764515 0.000000 5 H 2.161440 1.099187 3.058906 2.513122 0.000000 6 H 2.178812 1.097817 2.513122 3.082480 1.764515 7 C 2.539648 1.504982 2.755752 2.770118 2.144175 8 C 3.583113 2.521786 3.489260 3.965786 3.240376 9 H 2.886329 2.209282 3.194703 2.678992 2.546088 10 H 4.471656 3.513069 4.309515 4.684534 4.152387 11 H 3.882598 2.789816 3.691491 4.510257 3.564744 12 C 1.504982 2.539648 2.144175 2.142543 2.755752 13 C 2.521786 3.583113 3.240376 2.649510 3.489260 14 H 2.209282 2.886329 2.546088 3.095817 3.194703 15 H 3.513069 4.471656 4.152387 3.733867 4.309515 16 H 2.789816 3.882598 3.564744 2.462616 3.691491 6 7 8 9 10 6 H 0.000000 7 C 2.142543 0.000000 8 C 2.649510 1.333583 0.000000 9 H 3.095817 1.091994 2.094504 0.000000 10 H 3.733867 2.119862 1.087237 2.439587 0.000000 11 H 2.462616 2.118474 1.088809 3.077662 1.849650 12 C 2.770118 3.876390 4.871476 4.281470 5.844242 13 C 3.965786 4.871476 5.999420 5.061602 6.924609 14 H 2.678992 4.281470 5.061602 4.901069 6.098724 15 H 4.684534 5.844242 6.924609 6.098724 7.891233 16 H 4.510257 4.968030 6.202183 4.918770 7.026424 11 12 13 14 15 11 H 0.000000 12 C 4.968030 0.000000 13 C 6.202183 1.333583 0.000000 14 H 4.918770 1.091994 2.094504 0.000000 15 H 7.026424 2.119862 1.087237 2.439587 0.000000 16 H 6.581194 2.118474 1.088809 3.077662 1.849650 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512655 0.571624 -0.105938 2 6 0 0.512655 -0.571624 0.105938 3 1 0 -1.280061 0.492271 0.677008 4 1 0 -1.023506 0.433296 -1.067760 5 1 0 1.280061 -0.492271 -0.677008 6 1 0 1.023506 -0.433296 1.067760 7 6 0 -0.126927 -1.933133 0.059055 8 6 0 -0.178518 -2.794435 1.075884 9 1 0 -0.591871 -2.204776 -0.890939 10 1 0 -0.665909 -3.762090 0.985461 11 1 0 0.271777 -2.566987 2.040770 12 6 0 0.126927 1.933133 -0.059055 13 6 0 0.178518 2.794435 -1.075884 14 1 0 0.591871 2.204776 0.890939 15 1 0 0.665909 3.762090 -0.985461 16 1 0 -0.271777 2.566987 -2.040770 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0049524 1.3409683 1.3221400 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 211.5663571154 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\ams111\Year 3\PC\CopeRearrangement\ams_anti2_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 -0.000146 0.000180 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611684363 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 0.001096293 0.000098512 0.000095951 2 6 -0.001096293 -0.000098512 -0.000095951 3 1 -0.000241809 0.000028477 -0.000098366 4 1 -0.000087817 0.000000782 0.000057187 5 1 0.000241809 -0.000028477 0.000098366 6 1 0.000087817 -0.000000782 -0.000057187 7 6 0.000301683 0.000314988 0.000119560 8 6 0.000076175 -0.000295516 -0.000024384 9 1 -0.000119012 -0.000047554 0.000222734 10 1 0.000124558 0.000220112 -0.000053964 11 1 -0.000117356 0.000032294 -0.000165208 12 6 -0.000301683 -0.000314988 -0.000119560 13 6 -0.000076175 0.000295516 0.000024384 14 1 0.000119012 0.000047554 -0.000222734 15 1 -0.000124558 -0.000220112 0.000053964 16 1 0.000117356 -0.000032294 0.000165208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096293 RMS 0.000271875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405912 RMS 0.000140578 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= -6.72D-05 DEPred=-5.09D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 5.6666D-01 1.7904D-01 Trust test= 1.32D+00 RLast= 5.97D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00477 0.00649 0.01704 0.01707 Eigenvalues --- 0.03143 0.03198 0.03198 0.03220 0.04060 Eigenvalues --- 0.04062 0.04988 0.05406 0.09174 0.09290 Eigenvalues --- 0.12812 0.12884 0.15565 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.21270 0.21947 Eigenvalues --- 0.22000 0.22026 0.27123 0.31469 0.31817 Eigenvalues --- 0.35070 0.35338 0.35427 0.35477 0.36367 Eigenvalues --- 0.36430 0.36647 0.36711 0.36808 0.37341 Eigenvalues --- 0.62894 0.68141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.59855134D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49867 -0.49867 Iteration 1 RMS(Cart)= 0.01107543 RMS(Int)= 0.00004359 Iteration 2 RMS(Cart)= 0.00006159 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 4.31D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92948 -0.00041 -0.00275 -0.00028 -0.00302 2.92646 R2 2.07716 0.00010 0.00103 -0.00006 0.00097 2.07814 R3 2.07457 -0.00001 0.00086 -0.00039 0.00047 2.07504 R4 2.84400 -0.00031 -0.00288 0.00055 -0.00234 2.84167 R5 2.07716 0.00010 0.00103 -0.00006 0.00097 2.07814 R6 2.07457 -0.00001 0.00086 -0.00039 0.00047 2.07504 R7 2.84400 -0.00031 -0.00288 0.00055 -0.00234 2.84167 R8 2.52011 -0.00016 -0.00119 0.00086 -0.00033 2.51978 R9 2.06357 -0.00013 0.00030 -0.00044 -0.00014 2.06343 R10 2.05458 -0.00024 -0.00041 -0.00041 -0.00081 2.05376 R11 2.05755 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R12 2.52011 -0.00016 -0.00119 0.00086 -0.00033 2.51978 R13 2.06357 -0.00013 0.00030 -0.00044 -0.00014 2.06343 R14 2.05458 -0.00024 -0.00041 -0.00041 -0.00081 2.05376 R15 2.05755 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 A1 1.88722 -0.00004 0.00064 -0.00021 0.00043 1.88765 A2 1.91197 -0.00003 0.00017 0.00039 0.00055 1.91252 A3 1.96258 0.00033 0.00155 0.00206 0.00361 1.96619 A4 1.86511 -0.00007 -0.00263 -0.00131 -0.00395 1.86117 A5 1.91752 -0.00010 -0.00058 -0.00001 -0.00060 1.91692 A6 1.91669 -0.00012 0.00064 -0.00107 -0.00044 1.91625 A7 1.88722 -0.00004 0.00064 -0.00021 0.00043 1.88765 A8 1.91197 -0.00003 0.00017 0.00039 0.00055 1.91252 A9 1.96258 0.00033 0.00155 0.00206 0.00361 1.96619 A10 1.86511 -0.00007 -0.00263 -0.00131 -0.00395 1.86117 A11 1.91752 -0.00010 -0.00058 -0.00001 -0.00060 1.91692 A12 1.91669 -0.00012 0.00064 -0.00107 -0.00044 1.91625 A13 2.18581 0.00016 0.00012 0.00108 0.00120 2.18701 A14 2.01871 0.00008 0.00228 -0.00065 0.00164 2.02035 A15 2.07853 -0.00024 -0.00238 -0.00043 -0.00281 2.07572 A16 2.12792 -0.00007 -0.00056 -0.00019 -0.00075 2.12717 A17 2.12325 -0.00002 -0.00078 0.00038 -0.00040 2.12286 A18 2.03199 0.00008 0.00133 -0.00018 0.00115 2.03314 A19 2.18581 0.00016 0.00012 0.00108 0.00120 2.18701 A20 2.01871 0.00008 0.00228 -0.00065 0.00164 2.02035 A21 2.07853 -0.00024 -0.00238 -0.00043 -0.00281 2.07572 A22 2.12792 -0.00007 -0.00056 -0.00019 -0.00075 2.12717 A23 2.12325 -0.00002 -0.00078 0.00038 -0.00040 2.12286 A24 2.03199 0.00008 0.00133 -0.00018 0.00115 2.03314 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.11502 -0.00011 -0.00269 -0.00147 -0.00416 -1.11918 D3 1.02142 -0.00006 -0.00069 -0.00116 -0.00185 1.01957 D4 1.11502 0.00011 0.00269 0.00147 0.00416 1.11918 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00516 0.00006 0.00199 0.00031 0.00231 -1.00285 D7 -1.02142 0.00006 0.00069 0.00116 0.00185 -1.01957 D8 1.00516 -0.00006 -0.00199 -0.00031 -0.00231 1.00285 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.03005 0.00009 0.00872 0.01212 0.02084 2.05089 D11 -1.09386 0.00007 0.00708 0.01194 0.01901 -1.07485 D12 -2.15034 0.00019 0.01015 0.01322 0.02337 -2.12697 D13 1.00894 0.00017 0.00851 0.01303 0.02154 1.03048 D14 -0.10372 -0.00002 0.00698 0.01098 0.01797 -0.08575 D15 3.05556 -0.00004 0.00534 0.01079 0.01613 3.07169 D16 -2.03005 -0.00009 -0.00872 -0.01212 -0.02084 -2.05089 D17 1.09386 -0.00007 -0.00708 -0.01194 -0.01901 1.07485 D18 2.15034 -0.00019 -0.01015 -0.01322 -0.02337 2.12697 D19 -1.00894 -0.00017 -0.00851 -0.01303 -0.02154 -1.03048 D20 0.10372 0.00002 -0.00698 -0.01098 -0.01797 0.08575 D21 -3.05556 0.00004 -0.00534 -0.01079 -0.01613 -3.07169 D22 3.12882 0.00004 0.00293 -0.00008 0.00284 3.13166 D23 -0.01932 0.00007 0.00162 0.00237 0.00399 -0.01534 D24 0.00547 0.00002 0.00118 -0.00027 0.00092 0.00638 D25 3.14051 0.00005 -0.00012 0.00218 0.00206 -3.14061 D26 -3.12882 -0.00004 -0.00293 0.00008 -0.00284 -3.13166 D27 0.01932 -0.00007 -0.00162 -0.00237 -0.00399 0.01534 D28 -0.00547 -0.00002 -0.00118 0.00027 -0.00092 -0.00638 D29 -3.14051 -0.00005 0.00012 -0.00218 -0.00206 3.14061 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.026457 0.001800 NO RMS Displacement 0.011068 0.001200 NO Predicted change in Energy=-1.593466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508413 0.573131 -0.112201 2 6 0 0.508413 -0.573131 0.112201 3 1 0 -1.284882 0.499016 0.663008 4 1 0 -1.013307 0.433462 -1.077250 5 1 0 1.284882 -0.499016 -0.663008 6 1 0 1.013307 -0.433462 1.077250 7 6 0 -0.131860 -1.932924 0.064586 8 6 0 -0.174638 -2.800434 1.076304 9 1 0 -0.605255 -2.201619 -0.881983 10 1 0 -0.661513 -3.767579 0.982881 11 1 0 0.281816 -2.577604 2.039062 12 6 0 0.131860 1.932924 -0.064586 13 6 0 0.174638 2.800434 -1.076304 14 1 0 0.605255 2.201619 0.881983 15 1 0 0.661513 3.767579 -0.982881 16 1 0 -0.281816 2.577604 -2.039062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548616 0.000000 3 H 1.099702 2.160740 0.000000 4 H 1.098064 2.177994 1.762541 0.000000 5 H 2.160740 1.099702 3.059096 2.514514 0.000000 6 H 2.177994 1.098064 2.514514 3.082303 1.762541 7 C 2.540346 1.503746 2.757154 2.771375 2.143044 8 C 3.592338 2.521295 3.505685 3.974826 3.232944 9 H 2.881177 2.209215 3.184701 2.673628 2.553316 10 H 4.479332 3.511596 4.323742 4.692190 4.144986 11 H 3.896092 2.789633 3.716673 4.522750 3.553569 12 C 1.503746 2.540346 2.143044 2.141327 2.757154 13 C 2.521295 3.592338 3.232944 2.648352 3.505685 14 H 2.209215 2.881177 2.553316 3.095919 3.184701 15 H 3.511596 4.479332 4.144986 3.732327 4.323742 16 H 2.789633 3.896092 3.553569 2.461200 3.716673 6 7 8 9 10 6 H 0.000000 7 C 2.141327 0.000000 8 C 2.648352 1.333408 0.000000 9 H 3.095919 1.091922 2.092582 0.000000 10 H 3.732327 2.118906 1.086805 2.435799 0.000000 11 H 2.461200 2.117852 1.088534 3.075836 1.849711 12 C 2.771375 3.876984 4.878549 4.278542 5.849988 13 C 3.974826 4.878549 6.010444 5.066214 6.933844 14 H 2.673628 4.278542 5.066214 4.895449 6.102967 15 H 4.692190 5.849988 6.933844 6.102967 7.898939 16 H 4.522750 4.979225 6.216131 4.927922 7.038300 11 12 13 14 15 11 H 0.000000 12 C 4.979225 0.000000 13 C 6.216131 1.333408 0.000000 14 H 4.927922 1.091922 2.092582 0.000000 15 H 7.038300 2.118906 1.086805 2.435799 0.000000 16 H 6.597344 2.117852 1.088534 3.075836 1.849711 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508413 0.573131 -0.112201 2 6 0 0.508413 -0.573131 0.112201 3 1 0 -1.284882 0.499016 0.663008 4 1 0 -1.013307 0.433462 -1.077250 5 1 0 1.284882 -0.499016 -0.663008 6 1 0 1.013307 -0.433462 1.077250 7 6 0 -0.131860 -1.932924 0.064586 8 6 0 -0.174638 -2.800434 1.076304 9 1 0 -0.605255 -2.201619 -0.881983 10 1 0 -0.661513 -3.767579 0.982881 11 1 0 0.281816 -2.577604 2.039062 12 6 0 0.131860 1.932924 -0.064586 13 6 0 0.174638 2.800434 -1.076304 14 1 0 0.605255 2.201619 0.881983 15 1 0 0.661513 3.767579 -0.982881 16 1 0 -0.281816 2.577604 -2.039062 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656909 1.3375590 1.3179351 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 211.5471111202 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= 2.45D-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\ams111\Year 3\PC\CopeRearrangement\ams_anti2_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000191 -0.000161 0.000061 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611702932 A.U. after 9 cycles NFock= 9 Conv=0.94D-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 -0.000323389 -0.000301164 -0.000007444 2 6 0.000323389 0.000301164 0.000007444 3 1 0.000045471 0.000052968 -0.000030205 4 1 0.000091767 0.000023835 0.000022848 5 1 -0.000045471 -0.000052968 0.000030205 6 1 -0.000091767 -0.000023835 -0.000022848 7 6 -0.000230375 -0.000201927 -0.000108300 8 6 0.000120135 -0.000005567 0.000113981 9 1 -0.000003840 0.000111493 0.000005108 10 1 0.000017879 -0.000036541 0.000004551 11 1 -0.000022740 -0.000038775 0.000022043 12 6 0.000230375 0.000201927 0.000108300 13 6 -0.000120135 0.000005567 -0.000113981 14 1 0.000003840 -0.000111493 -0.000005108 15 1 -0.000017879 0.000036541 -0.000004551 16 1 0.000022740 0.000038775 -0.000022043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323389 RMS 0.000122528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211122 RMS 0.000059632 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= -1.86D-05 DEPred=-1.59D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.07D-02 DXNew= 5.6666D-01 2.1215D-01 Trust test= 1.17D+00 RLast= 7.07D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00331 0.00649 0.01694 0.01704 Eigenvalues --- 0.03123 0.03198 0.03198 0.03222 0.04030 Eigenvalues --- 0.04034 0.05395 0.05418 0.09189 0.09331 Eigenvalues --- 0.12840 0.12912 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16827 0.21803 0.21943 Eigenvalues --- 0.22000 0.22037 0.27164 0.31469 0.33533 Eigenvalues --- 0.35283 0.35338 0.35427 0.35738 0.36367 Eigenvalues --- 0.36504 0.36647 0.36738 0.36808 0.37477 Eigenvalues --- 0.62894 0.69531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.15795928D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34003 -0.45180 0.11177 Iteration 1 RMS(Cart)= 0.00561461 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92646 0.00000 -0.00041 -0.00030 -0.00071 2.92575 R2 2.07814 -0.00006 0.00010 -0.00004 0.00006 2.07820 R3 2.07504 -0.00006 -0.00003 0.00000 -0.00003 2.07501 R4 2.84167 0.00021 -0.00015 0.00034 0.00020 2.84186 R5 2.07814 -0.00006 0.00010 -0.00004 0.00006 2.07820 R6 2.07504 -0.00006 -0.00003 0.00000 -0.00003 2.07501 R7 2.84167 0.00021 -0.00015 0.00034 0.00020 2.84186 R8 2.51978 0.00015 0.00015 -0.00003 0.00013 2.51990 R9 2.06343 -0.00003 -0.00011 0.00008 -0.00004 2.06340 R10 2.05376 0.00003 -0.00019 0.00017 -0.00002 2.05375 R11 2.05703 0.00000 -0.00015 0.00011 -0.00004 2.05699 R12 2.51978 0.00015 0.00015 -0.00003 0.00013 2.51990 R13 2.06343 -0.00003 -0.00011 0.00008 -0.00004 2.06340 R14 2.05376 0.00003 -0.00019 0.00017 -0.00002 2.05375 R15 2.05703 0.00000 -0.00015 0.00011 -0.00004 2.05699 A1 1.88765 0.00003 0.00000 0.00039 0.00039 1.88804 A2 1.91252 0.00002 0.00015 0.00012 0.00028 1.91279 A3 1.96619 -0.00004 0.00088 -0.00073 0.00015 1.96633 A4 1.86117 0.00002 -0.00075 0.00065 -0.00010 1.86107 A5 1.91692 -0.00001 -0.00007 -0.00042 -0.00050 1.91643 A6 1.91625 -0.00001 -0.00029 0.00007 -0.00022 1.91603 A7 1.88765 0.00003 0.00000 0.00039 0.00039 1.88804 A8 1.91252 0.00002 0.00015 0.00012 0.00028 1.91279 A9 1.96619 -0.00004 0.00088 -0.00073 0.00015 1.96633 A10 1.86117 0.00002 -0.00075 0.00065 -0.00010 1.86107 A11 1.91692 -0.00001 -0.00007 -0.00042 -0.00050 1.91643 A12 1.91625 -0.00001 -0.00029 0.00007 -0.00022 1.91603 A13 2.18701 -0.00001 0.00038 -0.00029 0.00009 2.18710 A14 2.02035 -0.00010 0.00004 -0.00032 -0.00027 2.02008 A15 2.07572 0.00010 -0.00042 0.00063 0.00021 2.07593 A16 2.12717 -0.00002 -0.00013 -0.00017 -0.00030 2.12687 A17 2.12286 0.00006 0.00004 0.00030 0.00034 2.12320 A18 2.03314 -0.00004 0.00009 -0.00013 -0.00004 2.03310 A19 2.18701 -0.00001 0.00038 -0.00029 0.00009 2.18710 A20 2.02035 -0.00010 0.00004 -0.00032 -0.00027 2.02008 A21 2.07572 0.00010 -0.00042 0.00063 0.00021 2.07593 A22 2.12717 -0.00002 -0.00013 -0.00017 -0.00030 2.12687 A23 2.12286 0.00006 0.00004 0.00030 0.00034 2.12320 A24 2.03314 -0.00004 0.00009 -0.00013 -0.00004 2.03310 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.11918 0.00005 -0.00081 0.00106 0.00024 -1.11893 D3 1.01957 0.00003 -0.00047 0.00073 0.00026 1.01983 D4 1.11918 -0.00005 0.00081 -0.00106 -0.00024 1.11893 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00285 -0.00002 0.00034 -0.00032 0.00002 -1.00283 D7 -1.01957 -0.00003 0.00047 -0.00073 -0.00026 -1.01983 D8 1.00285 0.00002 -0.00034 0.00032 -0.00002 1.00283 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.05089 0.00004 0.00513 0.00591 0.01104 2.06194 D11 -1.07485 0.00002 0.00488 0.00410 0.00898 -1.06586 D12 -2.12697 0.00004 0.00567 0.00562 0.01129 -2.11568 D13 1.03048 0.00002 0.00542 0.00381 0.00923 1.03971 D14 -0.08575 0.00005 0.00454 0.00620 0.01075 -0.07501 D15 3.07169 0.00003 0.00429 0.00440 0.00869 3.08038 D16 -2.05089 -0.00004 -0.00513 -0.00591 -0.01104 -2.06194 D17 1.07485 -0.00002 -0.00488 -0.00410 -0.00898 1.06586 D18 2.12697 -0.00004 -0.00567 -0.00562 -0.01129 2.11568 D19 -1.03048 -0.00002 -0.00542 -0.00381 -0.00923 -1.03971 D20 0.08575 -0.00005 -0.00454 -0.00620 -0.01075 0.07501 D21 -3.07169 -0.00003 -0.00429 -0.00440 -0.00869 -3.08038 D22 3.13166 0.00003 0.00031 0.00216 0.00248 3.13414 D23 -0.01534 0.00003 0.00099 0.00105 0.00204 -0.01329 D24 0.00638 0.00001 0.00005 0.00031 0.00036 0.00674 D25 -3.14061 0.00000 0.00073 -0.00080 -0.00007 -3.14069 D26 -3.13166 -0.00003 -0.00031 -0.00216 -0.00248 -3.13414 D27 0.01534 -0.00003 -0.00099 -0.00105 -0.00204 0.01329 D28 -0.00638 -0.00001 -0.00005 -0.00031 -0.00036 -0.00674 D29 3.14061 0.00000 -0.00073 0.00080 0.00007 3.14069 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.012567 0.001800 NO RMS Displacement 0.005613 0.001200 NO Predicted change in Energy=-2.167849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506978 0.573500 -0.115474 2 6 0 0.506978 -0.573500 0.115474 3 1 0 -1.287123 0.502319 0.656357 4 1 0 -1.007855 0.433087 -1.082487 5 1 0 1.287123 -0.502319 -0.656357 6 1 0 1.007855 -0.433087 1.082487 7 6 0 -0.134812 -1.932674 0.067364 8 6 0 -0.172907 -2.803235 1.076735 9 1 0 -0.611780 -2.198698 -0.878143 10 1 0 -0.659289 -3.770493 0.982017 11 1 0 0.287228 -2.583290 2.038380 12 6 0 0.134812 1.932674 -0.067364 13 6 0 0.172907 2.803235 -1.076735 14 1 0 0.611780 2.198698 0.878143 15 1 0 0.659289 3.770493 -0.982017 16 1 0 -0.287228 2.583290 -2.038380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548241 0.000000 3 H 1.099735 2.160727 0.000000 4 H 1.098048 2.177854 1.762488 0.000000 5 H 2.160727 1.099735 3.059292 2.514657 0.000000 6 H 2.177854 1.098048 2.514657 3.082282 1.762488 7 C 2.540245 1.503850 2.757522 2.771496 2.142799 8 C 3.596568 2.521504 3.513528 3.979090 3.229475 9 H 2.877104 2.209109 3.179037 2.669256 2.555919 10 H 4.483075 3.511672 4.330953 4.696143 4.141709 11 H 3.903225 2.790181 3.729551 4.529413 3.548498 12 C 1.503850 2.540245 2.142799 2.141244 2.757522 13 C 2.521504 3.596568 3.229475 2.647986 3.513528 14 H 2.209109 2.877104 2.555919 3.095912 3.179037 15 H 3.511672 4.483075 4.141709 3.731989 4.330953 16 H 2.790181 3.903225 3.548498 2.460976 3.729551 6 7 8 9 10 6 H 0.000000 7 C 2.141244 0.000000 8 C 2.647986 1.333476 0.000000 9 H 3.095912 1.091902 2.092754 0.000000 10 H 3.731989 2.118784 1.086797 2.435773 0.000000 11 H 2.460976 2.118094 1.088514 3.076074 1.849662 12 C 2.771496 3.877082 4.881853 4.275862 5.853026 13 C 3.979090 4.881853 6.015773 5.067002 6.938653 14 H 2.669256 4.275862 5.067002 4.890678 6.103904 15 H 4.696143 5.853026 6.938653 6.103904 7.903325 16 H 4.529413 4.985109 6.223476 4.931418 7.044982 11 12 13 14 15 11 H 0.000000 12 C 4.985109 0.000000 13 C 6.223476 1.333476 0.000000 14 H 4.931418 1.091902 2.092754 0.000000 15 H 7.044982 2.118784 1.086797 2.435773 0.000000 16 H 6.606323 2.118094 1.088514 3.076074 1.849662 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506978 0.573500 -0.115474 2 6 0 0.506978 -0.573500 0.115474 3 1 0 -1.287123 0.502319 0.656357 4 1 0 -1.007855 0.433087 -1.082487 5 1 0 1.287123 -0.502319 -0.656357 6 1 0 1.007855 -0.433087 1.082487 7 6 0 -0.134812 -1.932674 0.067364 8 6 0 -0.172907 -2.803235 1.076735 9 1 0 -0.611780 -2.198698 -0.878143 10 1 0 -0.659289 -3.770493 0.982017 11 1 0 0.287228 -2.583290 2.038380 12 6 0 0.134812 1.932674 -0.067364 13 6 0 0.172907 2.803235 -1.076735 14 1 0 0.611780 2.198698 0.878143 15 1 0 0.659289 3.770493 -0.982017 16 1 0 -0.287228 2.583290 -2.038380 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2334244 1.3359768 1.3159084 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 211.5168743780 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\ams111\Year 3\PC\CopeRearrangement\ams_anti2_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 -0.000081 0.000055 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) = -234.611706139 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 -0.000266268 -0.000167053 -0.000026122 2 6 0.000266268 0.000167053 0.000026122 3 1 0.000055103 0.000024674 -0.000008054 4 1 0.000064815 0.000017391 0.000021100 5 1 -0.000055103 -0.000024674 0.000008054 6 1 -0.000064815 -0.000017391 -0.000021100 7 6 -0.000101461 -0.000220272 -0.000032366 8 6 0.000077320 0.000026605 0.000008975 9 1 -0.000003098 0.000076530 -0.000002407 10 1 -0.000017776 -0.000033002 0.000027214 11 1 -0.000010030 -0.000016760 0.000016367 12 6 0.000101461 0.000220272 0.000032366 13 6 -0.000077320 -0.000026605 -0.000008975 14 1 0.000003098 -0.000076530 0.000002407 15 1 0.000017776 0.000033002 -0.000027214 16 1 0.000010030 0.000016760 -0.000016367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266268 RMS 0.000087427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180082 RMS 0.000042580 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= -3.21D-06 DEPred=-2.17D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 5.6666D-01 1.0547D-01 Trust test= 1.48D+00 RLast= 3.52D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00649 0.01704 0.01753 Eigenvalues --- 0.03137 0.03198 0.03198 0.03300 0.04029 Eigenvalues --- 0.04032 0.05311 0.05393 0.09196 0.09334 Eigenvalues --- 0.12841 0.12911 0.15960 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16122 0.21763 0.21943 Eigenvalues --- 0.22000 0.22063 0.27485 0.31469 0.32347 Eigenvalues --- 0.35102 0.35338 0.35427 0.35447 0.36367 Eigenvalues --- 0.36414 0.36647 0.36706 0.36808 0.37789 Eigenvalues --- 0.62894 0.68499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.77460737D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49027 -0.43966 -0.15135 0.10075 Iteration 1 RMS(Cart)= 0.00279460 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92575 0.00009 0.00005 0.00009 0.00014 2.92589 R2 2.07820 -0.00005 -0.00013 -0.00001 -0.00014 2.07806 R3 2.07501 -0.00005 -0.00016 0.00000 -0.00016 2.07485 R4 2.84186 0.00018 0.00056 0.00013 0.00069 2.84255 R5 2.07820 -0.00005 -0.00013 -0.00001 -0.00014 2.07806 R6 2.07501 -0.00005 -0.00016 0.00000 -0.00016 2.07485 R7 2.84186 0.00018 0.00056 0.00013 0.00069 2.84255 R8 2.51990 0.00005 0.00029 -0.00026 0.00003 2.51993 R9 2.06340 -0.00001 -0.00009 0.00003 -0.00006 2.06334 R10 2.05375 0.00004 0.00003 0.00007 0.00011 2.05386 R11 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R12 2.51990 0.00005 0.00029 -0.00026 0.00003 2.51993 R13 2.06340 -0.00001 -0.00009 0.00003 -0.00006 2.06334 R14 2.05375 0.00004 0.00003 0.00007 0.00011 2.05386 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 1.88804 0.00000 0.00008 0.00006 0.00014 1.88818 A2 1.91279 0.00000 0.00013 -0.00003 0.00010 1.91290 A3 1.96633 -0.00001 -0.00006 -0.00009 -0.00015 1.96619 A4 1.86107 0.00002 0.00028 0.00023 0.00052 1.86159 A5 1.91643 -0.00001 -0.00016 -0.00021 -0.00037 1.91606 A6 1.91603 -0.00001 -0.00026 0.00006 -0.00020 1.91583 A7 1.88804 0.00000 0.00008 0.00006 0.00014 1.88818 A8 1.91279 0.00000 0.00013 -0.00003 0.00010 1.91290 A9 1.96633 -0.00001 -0.00006 -0.00009 -0.00015 1.96619 A10 1.86107 0.00002 0.00028 0.00023 0.00052 1.86159 A11 1.91643 -0.00001 -0.00016 -0.00021 -0.00037 1.91606 A12 1.91603 -0.00001 -0.00026 0.00006 -0.00020 1.91583 A13 2.18710 0.00000 0.00008 -0.00010 -0.00002 2.18707 A14 2.02008 -0.00007 -0.00051 -0.00003 -0.00054 2.01953 A15 2.07593 0.00007 0.00044 0.00012 0.00057 2.07650 A16 2.12687 0.00002 -0.00007 0.00013 0.00006 2.12693 A17 2.12320 0.00002 0.00030 -0.00012 0.00018 2.12338 A18 2.03310 -0.00004 -0.00023 -0.00001 -0.00024 2.03286 A19 2.18710 0.00000 0.00008 -0.00010 -0.00002 2.18707 A20 2.02008 -0.00007 -0.00051 -0.00003 -0.00054 2.01953 A21 2.07593 0.00007 0.00044 0.00012 0.00057 2.07650 A22 2.12687 0.00002 -0.00007 0.00013 0.00006 2.12693 A23 2.12320 0.00002 0.00030 -0.00012 0.00018 2.12338 A24 2.03310 -0.00004 -0.00023 -0.00001 -0.00024 2.03286 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11893 0.00003 0.00045 0.00030 0.00075 -1.11818 D3 1.01983 0.00002 0.00017 0.00029 0.00046 1.02029 D4 1.11893 -0.00003 -0.00045 -0.00030 -0.00075 1.11818 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00283 -0.00002 -0.00028 -0.00001 -0.00029 -1.00312 D7 -1.01983 -0.00002 -0.00017 -0.00029 -0.00046 -1.02029 D8 1.00283 0.00002 0.00028 0.00001 0.00029 1.00312 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06194 0.00001 0.00471 0.00048 0.00518 2.06712 D11 -1.06586 0.00002 0.00394 0.00133 0.00526 -1.06060 D12 -2.11568 0.00000 0.00467 0.00034 0.00501 -2.11067 D13 1.03971 0.00001 0.00390 0.00119 0.00509 1.04480 D14 -0.07501 0.00002 0.00477 0.00053 0.00530 -0.06971 D15 3.08038 0.00002 0.00400 0.00138 0.00538 3.08576 D16 -2.06194 -0.00001 -0.00471 -0.00048 -0.00518 -2.06712 D17 1.06586 -0.00002 -0.00394 -0.00133 -0.00526 1.06060 D18 2.11568 0.00000 -0.00467 -0.00034 -0.00501 2.11067 D19 -1.03971 -0.00001 -0.00390 -0.00119 -0.00509 -1.04480 D20 0.07501 -0.00002 -0.00477 -0.00053 -0.00530 0.06971 D21 -3.08038 -0.00002 -0.00400 -0.00138 -0.00538 -3.08576 D22 3.13414 -0.00002 0.00077 -0.00095 -0.00018 3.13396 D23 -0.01329 0.00001 0.00088 -0.00016 0.00071 -0.01258 D24 0.00674 -0.00001 -0.00002 -0.00007 -0.00009 0.00666 D25 -3.14069 0.00002 0.00009 0.00072 0.00081 -3.13988 D26 -3.13414 0.00002 -0.00077 0.00095 0.00018 -3.13396 D27 0.01329 -0.00001 -0.00088 0.00016 -0.00071 0.01258 D28 -0.00674 0.00001 0.00002 0.00007 0.00009 -0.00666 D29 3.14069 -0.00002 -0.00009 -0.00072 -0.00081 3.13988 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006110 0.001800 NO RMS Displacement 0.002794 0.001200 NO Predicted change in Energy=-6.473927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506567 0.573577 -0.117128 2 6 0 0.506567 -0.573577 0.117128 3 1 0 -1.288286 0.503671 0.653124 4 1 0 -1.005044 0.432778 -1.085227 5 1 0 1.288286 -0.503671 -0.653124 6 1 0 1.005044 -0.432778 1.085227 7 6 0 -0.135852 -1.932841 0.068591 8 6 0 -0.171788 -2.804810 1.076844 9 1 0 -0.615013 -2.196833 -0.876341 10 1 0 -0.658795 -3.771809 0.982034 11 1 0 0.290046 -2.586238 2.037982 12 6 0 0.135852 1.932841 -0.068591 13 6 0 0.171788 2.804810 -1.076844 14 1 0 0.615013 2.196833 0.876341 15 1 0 0.658795 3.771809 -0.982034 16 1 0 -0.290046 2.586238 -2.037982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548316 0.000000 3 H 1.099663 2.160846 0.000000 4 H 1.097961 2.177930 1.762701 0.000000 5 H 2.160846 1.099663 3.059371 2.514560 0.000000 6 H 2.177930 1.097961 2.514560 3.082290 1.762701 7 C 2.540483 1.504213 2.757966 2.771812 2.142794 8 C 3.598771 2.521829 3.517408 3.981312 3.227979 9 H 2.874602 2.209045 3.175734 2.666573 2.557180 10 H 4.484831 3.512096 4.334071 4.698086 4.140723 11 H 3.906856 2.790585 3.735840 4.532786 3.546212 12 C 1.504213 2.540483 2.142794 2.141350 2.757966 13 C 2.521829 3.598771 3.227979 2.647932 3.517408 14 H 2.209045 2.874602 2.557180 3.095839 3.175734 15 H 3.512096 4.484831 4.140723 3.732042 4.334071 16 H 2.790585 3.906856 3.546212 2.460966 3.735840 6 7 8 9 10 6 H 0.000000 7 C 2.141350 0.000000 8 C 2.647932 1.333490 0.000000 9 H 3.095839 1.091872 2.093088 0.000000 10 H 3.732042 2.118880 1.086853 2.436396 0.000000 11 H 2.460966 2.118211 1.088509 3.076369 1.849569 12 C 2.771812 3.877646 4.883851 4.274396 5.854768 13 C 3.981312 4.883851 6.018659 5.067119 6.941237 14 H 2.666573 4.274396 5.067119 4.887653 6.103969 15 H 4.698086 5.854768 6.941237 6.103969 7.905680 16 H 4.532786 4.988336 6.227321 4.932827 7.048492 11 12 13 14 15 11 H 0.000000 12 C 4.988336 0.000000 13 C 6.227321 1.333490 0.000000 14 H 4.932827 1.091872 2.093088 0.000000 15 H 7.048492 2.118880 1.086853 2.436396 0.000000 16 H 6.610938 2.118211 1.088509 3.076369 1.849569 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506567 0.573577 -0.117128 2 6 0 0.506567 -0.573577 0.117128 3 1 0 -1.288286 0.503671 0.653124 4 1 0 -1.005044 0.432778 -1.085227 5 1 0 1.288286 -0.503671 -0.653124 6 1 0 1.005044 -0.432778 1.085227 7 6 0 -0.135852 -1.932841 0.068591 8 6 0 -0.171788 -2.804810 1.076844 9 1 0 -0.615013 -2.196833 -0.876341 10 1 0 -0.658795 -3.771809 0.982034 11 1 0 0.290046 -2.586238 2.037982 12 6 0 0.135852 1.932841 -0.068591 13 6 0 0.171788 2.804810 -1.076844 14 1 0 0.615013 2.196833 0.876341 15 1 0 0.658795 3.771809 -0.982034 16 1 0 -0.290046 2.586238 -2.037982 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2616772 1.3350441 1.3147731 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 211.4888698126 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\ams111\Year 3\PC\CopeRearrangement\ams_anti2_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000042 -0.000011 -0.000025 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) = -234.611706863 A.U. after 7 cycles NFock= 7 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 -0.000035582 -0.000009535 0.000006279 2 6 0.000035582 0.000009535 -0.000006279 3 1 0.000004077 -0.000007110 0.000005880 4 1 0.000003325 0.000002184 0.000005420 5 1 -0.000004077 0.000007110 -0.000005880 6 1 -0.000003325 -0.000002184 -0.000005420 7 6 -0.000023573 -0.000011654 0.000020721 8 6 -0.000008417 0.000010523 -0.000012278 9 1 0.000005313 0.000005178 -0.000006213 10 1 0.000010455 -0.000007266 0.000008122 11 1 0.000014198 -0.000002224 0.000001303 12 6 0.000023573 0.000011654 -0.000020721 13 6 0.000008417 -0.000010523 0.000012278 14 1 -0.000005313 -0.000005178 0.000006213 15 1 -0.000010455 0.000007266 -0.000008122 16 1 -0.000014198 0.000002224 -0.000001303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035582 RMS 0.000012122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014291 RMS 0.000005958 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= -7.24D-07 DEPred=-6.47D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.82D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00649 0.01705 0.01767 Eigenvalues --- 0.03137 0.03198 0.03198 0.03346 0.04031 Eigenvalues --- 0.04035 0.04844 0.05393 0.09215 0.09333 Eigenvalues --- 0.12839 0.12936 0.14640 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16108 0.21597 0.21944 Eigenvalues --- 0.22000 0.22045 0.27211 0.30184 0.31469 Eigenvalues --- 0.35068 0.35338 0.35417 0.35427 0.36367 Eigenvalues --- 0.36422 0.36647 0.36709 0.36808 0.37858 Eigenvalues --- 0.62894 0.68116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.43389372D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89996 0.20052 -0.13092 0.02659 0.00385 Iteration 1 RMS(Cart)= 0.00007869 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92589 0.00000 0.00003 0.00000 0.00003 2.92592 R2 2.07806 0.00000 -0.00002 0.00001 -0.00001 2.07805 R3 2.07485 -0.00001 -0.00001 -0.00001 -0.00002 2.07482 R4 2.84255 0.00001 0.00004 0.00002 0.00006 2.84261 R5 2.07806 0.00000 -0.00002 0.00001 -0.00001 2.07805 R6 2.07485 -0.00001 -0.00001 -0.00001 -0.00002 2.07482 R7 2.84255 0.00001 0.00004 0.00002 0.00006 2.84261 R8 2.51993 0.00000 0.00003 -0.00004 -0.00001 2.51992 R9 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R10 2.05386 0.00000 0.00002 0.00000 0.00001 2.05387 R11 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R12 2.51993 0.00000 0.00003 -0.00004 -0.00001 2.51992 R13 2.06334 0.00000 0.00000 0.00000 0.00000 2.06334 R14 2.05386 0.00000 0.00002 0.00000 0.00001 2.05387 R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 1.88818 0.00000 0.00001 -0.00002 -0.00002 1.88816 A2 1.91290 0.00000 0.00000 -0.00001 -0.00002 1.91288 A3 1.96619 -0.00001 -0.00009 0.00000 -0.00009 1.96610 A4 1.86159 0.00000 0.00008 0.00000 0.00008 1.86166 A5 1.91606 0.00001 0.00001 0.00007 0.00008 1.91614 A6 1.91583 0.00000 0.00001 -0.00003 -0.00003 1.91580 A7 1.88818 0.00000 0.00001 -0.00002 -0.00002 1.88816 A8 1.91290 0.00000 0.00000 -0.00001 -0.00002 1.91288 A9 1.96619 -0.00001 -0.00009 0.00000 -0.00009 1.96610 A10 1.86159 0.00000 0.00008 0.00000 0.00008 1.86166 A11 1.91606 0.00001 0.00001 0.00007 0.00008 1.91614 A12 1.91583 0.00000 0.00001 -0.00003 -0.00003 1.91580 A13 2.18707 0.00000 -0.00003 0.00002 -0.00001 2.18706 A14 2.01953 -0.00001 -0.00004 -0.00003 -0.00007 2.01946 A15 2.07650 0.00001 0.00007 0.00002 0.00009 2.07658 A16 2.12693 0.00001 -0.00001 0.00008 0.00008 2.12701 A17 2.12338 0.00000 0.00003 -0.00006 -0.00003 2.12335 A18 2.03286 -0.00001 -0.00003 -0.00002 -0.00005 2.03281 A19 2.18707 0.00000 -0.00003 0.00002 -0.00001 2.18706 A20 2.01953 -0.00001 -0.00004 -0.00003 -0.00007 2.01946 A21 2.07650 0.00001 0.00007 0.00002 0.00009 2.07658 A22 2.12693 0.00001 -0.00001 0.00008 0.00008 2.12701 A23 2.12338 0.00000 0.00003 -0.00006 -0.00003 2.12335 A24 2.03286 -0.00001 -0.00003 -0.00002 -0.00005 2.03281 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11818 0.00000 0.00010 -0.00002 0.00008 -1.11811 D3 1.02029 0.00000 0.00004 -0.00007 -0.00003 1.02026 D4 1.11818 0.00000 -0.00010 0.00002 -0.00008 1.11811 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00312 -0.00001 -0.00006 -0.00005 -0.00011 -1.00323 D7 -1.02029 0.00000 -0.00004 0.00007 0.00003 -1.02026 D8 1.00312 0.00001 0.00006 0.00005 0.00011 1.00323 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06712 0.00000 -0.00011 0.00004 -0.00007 2.06705 D11 -1.06060 0.00000 -0.00026 0.00000 -0.00026 -1.06086 D12 -2.11067 0.00000 -0.00016 0.00006 -0.00009 -2.11077 D13 1.04480 -0.00001 -0.00030 0.00002 -0.00028 1.04451 D14 -0.06971 0.00001 -0.00005 0.00008 0.00003 -0.06968 D15 3.08576 0.00000 -0.00020 0.00004 -0.00016 3.08560 D16 -2.06712 0.00000 0.00011 -0.00004 0.00007 -2.06705 D17 1.06060 0.00000 0.00026 0.00000 0.00026 1.06086 D18 2.11067 0.00000 0.00016 -0.00006 0.00009 2.11077 D19 -1.04480 0.00001 0.00030 -0.00002 0.00028 -1.04451 D20 0.06971 -0.00001 0.00005 -0.00008 -0.00003 0.06968 D21 -3.08576 0.00000 0.00020 -0.00004 0.00016 -3.08560 D22 3.13396 0.00001 0.00016 0.00004 0.00020 3.13416 D23 -0.01258 0.00000 0.00000 -0.00004 -0.00004 -0.01262 D24 0.00666 0.00000 0.00001 0.00000 0.00000 0.00666 D25 -3.13988 -0.00001 -0.00015 -0.00009 -0.00024 -3.14012 D26 -3.13396 -0.00001 -0.00016 -0.00004 -0.00020 -3.13416 D27 0.01258 0.00000 0.00000 0.00004 0.00004 0.01262 D28 -0.00666 0.00000 -0.00001 0.00000 0.00000 -0.00666 D29 3.13988 0.00001 0.00015 0.00009 0.00024 3.14012 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.379966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5483 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.098 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(2,6) 1.098 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0869 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -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) 1.0869 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1847 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6009 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.6543 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.661 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7819 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.7688 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.1847 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.6009 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.6543 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.661 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.7819 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.7688 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.3101 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.7107 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9746 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8642 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6608 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4744 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.3101 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.7107 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9746 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8642 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6608 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4744 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.067 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 58.4584 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.067 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -57.4745 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -58.4584 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 57.4745 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 118.4372 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -60.7678 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -120.9326 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 59.8624 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -3.9939 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 176.8012 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -118.4372 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 60.7678 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 120.9326 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -59.8624 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 3.9939 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -176.8012 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.5626 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -0.7207 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.3814 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9019 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.5626 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.7207 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3814 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506567 0.573577 -0.117128 2 6 0 0.506567 -0.573577 0.117128 3 1 0 -1.288286 0.503671 0.653124 4 1 0 -1.005044 0.432778 -1.085227 5 1 0 1.288286 -0.503671 -0.653124 6 1 0 1.005044 -0.432778 1.085227 7 6 0 -0.135852 -1.932841 0.068591 8 6 0 -0.171788 -2.804810 1.076844 9 1 0 -0.615013 -2.196833 -0.876341 10 1 0 -0.658795 -3.771809 0.982034 11 1 0 0.290046 -2.586238 2.037982 12 6 0 0.135852 1.932841 -0.068591 13 6 0 0.171788 2.804810 -1.076844 14 1 0 0.615013 2.196833 0.876341 15 1 0 0.658795 3.771809 -0.982034 16 1 0 -0.290046 2.586238 -2.037982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548316 0.000000 3 H 1.099663 2.160846 0.000000 4 H 1.097961 2.177930 1.762701 0.000000 5 H 2.160846 1.099663 3.059371 2.514560 0.000000 6 H 2.177930 1.097961 2.514560 3.082290 1.762701 7 C 2.540483 1.504213 2.757966 2.771812 2.142794 8 C 3.598771 2.521829 3.517408 3.981312 3.227979 9 H 2.874602 2.209045 3.175734 2.666573 2.557180 10 H 4.484831 3.512096 4.334071 4.698086 4.140723 11 H 3.906856 2.790585 3.735840 4.532786 3.546212 12 C 1.504213 2.540483 2.142794 2.141350 2.757966 13 C 2.521829 3.598771 3.227979 2.647932 3.517408 14 H 2.209045 2.874602 2.557180 3.095839 3.175734 15 H 3.512096 4.484831 4.140723 3.732042 4.334071 16 H 2.790585 3.906856 3.546212 2.460966 3.735840 6 7 8 9 10 6 H 0.000000 7 C 2.141350 0.000000 8 C 2.647932 1.333490 0.000000 9 H 3.095839 1.091872 2.093088 0.000000 10 H 3.732042 2.118880 1.086853 2.436396 0.000000 11 H 2.460966 2.118211 1.088509 3.076369 1.849569 12 C 2.771812 3.877646 4.883851 4.274396 5.854768 13 C 3.981312 4.883851 6.018659 5.067119 6.941237 14 H 2.666573 4.274396 5.067119 4.887653 6.103969 15 H 4.698086 5.854768 6.941237 6.103969 7.905680 16 H 4.532786 4.988336 6.227321 4.932827 7.048492 11 12 13 14 15 11 H 0.000000 12 C 4.988336 0.000000 13 C 6.227321 1.333490 0.000000 14 H 4.932827 1.091872 2.093088 0.000000 15 H 7.048492 2.118880 1.086853 2.436396 0.000000 16 H 6.610938 2.118211 1.088509 3.076369 1.849569 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506567 0.573577 -0.117128 2 6 0 0.506567 -0.573577 0.117128 3 1 0 -1.288286 0.503671 0.653124 4 1 0 -1.005044 0.432778 -1.085227 5 1 0 1.288286 -0.503671 -0.653124 6 1 0 1.005044 -0.432778 1.085227 7 6 0 -0.135852 -1.932841 0.068591 8 6 0 -0.171788 -2.804810 1.076844 9 1 0 -0.615013 -2.196833 -0.876341 10 1 0 -0.658795 -3.771809 0.982034 11 1 0 0.290046 -2.586238 2.037982 12 6 0 0.135852 1.932841 -0.068591 13 6 0 0.171788 2.804810 -1.076844 14 1 0 0.615013 2.196833 0.876341 15 1 0 0.658795 3.771809 -0.982034 16 1 0 -0.290046 2.586238 -2.037982 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2616772 1.3350441 1.3147731 ********************************************************************** 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 -10.18698 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80861 -0.76792 -0.70913 -0.63053 Alpha occ. eigenvalues -- -0.55578 -0.54728 -0.47488 -0.45807 -0.43917 Alpha occ. eigenvalues -- -0.40095 -0.39957 -0.38019 -0.35061 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25912 -0.24663 Alpha virt. eigenvalues -- 0.01990 0.02746 0.10991 0.11372 0.12812 Alpha virt. eigenvalues -- 0.14705 0.15085 0.15800 0.18784 0.18833 Alpha virt. eigenvalues -- 0.19129 0.20587 0.24354 0.29684 0.31245 Alpha virt. eigenvalues -- 0.37520 0.37744 0.48799 0.51637 0.53028 Alpha virt. eigenvalues -- 0.53176 0.54845 0.58038 0.60571 0.60744 Alpha virt. eigenvalues -- 0.65077 0.66976 0.67847 0.68784 0.70375 Alpha virt. eigenvalues -- 0.74650 0.76305 0.79363 0.83501 0.84900 Alpha virt. eigenvalues -- 0.86691 0.87558 0.90042 0.90133 0.93154 Alpha virt. eigenvalues -- 0.93344 0.95916 0.96567 0.99383 1.10451 Alpha virt. eigenvalues -- 1.17517 1.18904 1.30487 1.30994 1.33714 Alpha virt. eigenvalues -- 1.37824 1.47354 1.48765 1.60888 1.62146 Alpha virt. eigenvalues -- 1.67733 1.71137 1.75440 1.85517 1.90198 Alpha virt. eigenvalues -- 1.91182 1.94108 1.98943 1.99926 2.01692 Alpha virt. eigenvalues -- 2.08906 2.13620 2.20156 2.23360 2.25361 Alpha virt. eigenvalues -- 2.34913 2.35726 2.41820 2.46373 2.51892 Alpha virt. eigenvalues -- 2.59873 2.61754 2.78428 2.78816 2.85147 Alpha virt. eigenvalues -- 2.93629 4.10562 4.12839 4.18603 4.32187 Alpha virt. eigenvalues -- 4.39397 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054618 0.351928 0.363109 0.367790 -0.043988 -0.038448 2 C 0.351928 5.054618 -0.043988 -0.038448 0.363109 0.367790 3 H 0.363109 -0.043988 0.596235 -0.035503 0.006299 -0.004589 4 H 0.367790 -0.038448 -0.035503 0.597665 -0.004589 0.005351 5 H -0.043988 0.363109 0.006299 -0.004589 0.596235 -0.035503 6 H -0.038448 0.367790 -0.004589 0.005351 -0.035503 0.597665 7 C -0.041078 0.388327 0.000498 -0.002058 -0.032364 -0.037894 8 C -0.001613 -0.032370 0.001662 0.000082 0.000841 -0.006768 9 H -0.002102 -0.056883 -0.000168 0.004039 -0.001975 0.005398 10 H -0.000102 0.004903 -0.000051 0.000005 -0.000207 0.000054 11 H 0.000191 -0.012391 0.000066 0.000020 0.000153 0.007074 12 C 0.388327 -0.041078 -0.032364 -0.037894 0.000498 -0.002058 13 C -0.032370 -0.001613 0.000841 -0.006768 0.001662 0.000082 14 H -0.056883 -0.002102 -0.001975 0.005398 -0.000168 0.004039 15 H 0.004903 -0.000102 -0.000207 0.000054 -0.000051 0.000005 16 H -0.012391 0.000191 0.000153 0.007074 0.000066 0.000020 7 8 9 10 11 12 1 C -0.041078 -0.001613 -0.002102 -0.000102 0.000191 0.388327 2 C 0.388327 -0.032370 -0.056883 0.004903 -0.012391 -0.041078 3 H 0.000498 0.001662 -0.000168 -0.000051 0.000066 -0.032364 4 H -0.002058 0.000082 0.004039 0.000005 0.000020 -0.037894 5 H -0.032364 0.000841 -0.001975 -0.000207 0.000153 0.000498 6 H -0.037894 -0.006768 0.005398 0.000054 0.007074 -0.002058 7 C 4.770378 0.685021 0.367106 -0.024692 -0.035278 0.003965 8 C 0.685021 5.006965 -0.047492 0.365371 0.368729 -0.000044 9 H 0.367106 -0.047492 0.610166 -0.008208 0.006120 0.000029 10 H -0.024692 0.365371 -0.008208 0.568460 -0.043782 0.000002 11 H -0.035278 0.368729 0.006120 -0.043782 0.574897 -0.000008 12 C 0.003965 -0.000044 0.000029 0.000002 -0.000008 4.770378 13 C -0.000044 -0.000001 0.000000 0.000000 0.000000 0.685021 14 H 0.000029 0.000000 0.000006 0.000000 0.000000 0.367106 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024692 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035278 13 14 15 16 1 C -0.032370 -0.056883 0.004903 -0.012391 2 C -0.001613 -0.002102 -0.000102 0.000191 3 H 0.000841 -0.001975 -0.000207 0.000153 4 H -0.006768 0.005398 0.000054 0.007074 5 H 0.001662 -0.000168 -0.000051 0.000066 6 H 0.000082 0.004039 0.000005 0.000020 7 C -0.000044 0.000029 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.685021 0.367106 -0.024692 -0.035278 13 C 5.006965 -0.047492 0.365371 0.368729 14 H -0.047492 0.610166 -0.008208 0.006120 15 H 0.365371 -0.008208 0.568460 -0.043782 16 H 0.368729 0.006120 -0.043782 0.574897 Mulliken charges: 1 1 C -0.301891 2 C -0.301891 3 H 0.149984 4 H 0.137781 5 H 0.149984 6 H 0.137781 7 C -0.041910 8 C -0.340382 9 H 0.123964 10 H 0.138247 11 H 0.134208 12 C -0.041910 13 C -0.340382 14 H 0.123964 15 H 0.138247 16 H 0.134208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014126 2 C -0.014126 7 C 0.082053 8 C -0.067927 12 C 0.082053 13 C -0.067927 Electronic spatial extent (au): = 926.0966 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= -39.7296 YY= -38.5901 ZZ= -36.3980 XY= 1.5787 XZ= 1.3313 YZ= 0.1221 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4903 YY= -0.3509 ZZ= 1.8412 XY= 1.5787 XZ= 1.3313 YZ= 0.1221 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= -94.1475 YYYY= -976.6852 ZZZZ= -171.2228 XXXY= -24.7655 XXXZ= 1.2659 YYYX= 15.2045 YYYZ= 119.5673 ZZZX= 6.5454 ZZZY= 126.3975 XXYY= -192.1905 XXZZ= -45.5002 YYZZ= -188.8828 XXYZ= 48.4169 YYXZ= 2.1365 ZZXY= -11.3302 N-N= 2.114888698126D+02 E-N=-9.649444003652D+02 KE= 2.322230096187D+02 Symmetry AG KE= 1.176802400027D+02 Symmetry AU KE= 1.145427696159D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FOpt|RB3LYP|6-31G(d)|C6H10|AMS111|25- Nov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Anti2 Hexadiene Re Optimisation||0,1|C,-0.5065673467,0.5735773228,-0.117127989|C,0.506567 3467,-0.5735773228,0.117127989|H,-1.2882860266,0.5036713491,0.65312433 46|H,-1.0050442358,0.4327783093,-1.0852265327|H,1.2882860266,-0.503671 3491,-0.6531243346|H,1.0050442358,-0.4327783093,1.0852265327|C,-0.1358 515092,-1.9328409367,0.0685905097|C,-0.1717884322,-2.8048104729,1.0768 43709|H,-0.6150126817,-2.1968326413,-0.8763414296|H,-0.658794867,-3.77 18090158,0.9820337184|H,0.2900458643,-2.5862381457,2.0379820482|C,0.13 58515092,1.9328409367,-0.0685905097|C,0.1717884322,2.8048104729,-1.076 843709|H,0.6150126817,2.1968326413,0.8763414296|H,0.658794867,3.771809 0158,-0.9820337184|H,-0.2900458643,2.5862381457,-2.0379820482||Version =EM64W-G09RevD.01|State=1-AG|HF=-234.6117069|RMSD=7.326e-009|RMSF=1.21 2e-005|Dipole=0.,0.,0.|Quadrupole=-1.1080305,-0.2608782,1.3689087,1.17 37017,0.9898162,0.0908031|PG=CI [X(C6H10)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 6 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:35:52 2013.