Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7996. 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 04-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\REACT_F B3LYP. chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.9571 -0.21323 -0.13368 C -2.9571 0.21323 0.13368 C -1.86858 -0.4556 -0.18269 C -0.54152 0.17335 -0.52895 C 0.54152 -0.17335 0.52895 C 1.86858 0.4556 0.18269 H -2.97758 1.28758 0.14954 H -3.87424 -0.28391 0.38631 H 2.97758 -1.28758 -0.14954 H 3.87424 0.28391 -0.38631 H -0.20201 -0.18576 -1.49543 H -0.64821 1.25076 -0.59574 H 0.20201 0.18576 1.49543 H 0.64821 -1.25076 0.59574 H 1.88706 1.53237 0.18821 H -1.88706 -1.53237 -0.18821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3162 estimate D2E/DX2 ! ! R2 R(1,9) 1.0747 estimate D2E/DX2 ! ! R3 R(1,10) 1.0734 estimate D2E/DX2 ! ! R4 R(2,3) 1.3162 estimate D2E/DX2 ! ! R5 R(2,7) 1.0747 estimate D2E/DX2 ! ! R6 R(2,8) 1.0734 estimate D2E/DX2 ! ! R7 R(3,4) 1.5088 estimate D2E/DX2 ! ! R8 R(3,16) 1.0769 estimate D2E/DX2 ! ! R9 R(4,5) 1.5532 estimate D2E/DX2 ! ! R10 R(4,11) 1.0855 estimate D2E/DX2 ! ! R11 R(4,12) 1.0847 estimate D2E/DX2 ! ! R12 R(5,6) 1.5088 estimate D2E/DX2 ! ! R13 R(5,13) 1.0855 estimate D2E/DX2 ! ! R14 R(5,14) 1.0847 estimate D2E/DX2 ! ! R15 R(6,15) 1.0769 estimate D2E/DX2 ! ! A1 A(6,1,9) 121.8246 estimate D2E/DX2 ! ! A2 A(6,1,10) 121.8623 estimate D2E/DX2 ! ! A3 A(9,1,10) 116.3127 estimate D2E/DX2 ! ! A4 A(3,2,7) 121.8246 estimate D2E/DX2 ! ! A5 A(3,2,8) 121.8623 estimate D2E/DX2 ! ! A6 A(7,2,8) 116.3127 estimate D2E/DX2 ! ! A7 A(2,3,4) 124.8019 estimate D2E/DX2 ! ! A8 A(2,3,16) 119.6774 estimate D2E/DX2 ! ! A9 A(4,3,16) 115.5122 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.3427 estimate D2E/DX2 ! ! A11 A(3,4,11) 109.9689 estimate D2E/DX2 ! ! A12 A(3,4,12) 109.9779 estimate D2E/DX2 ! ! A13 A(5,4,11) 108.3307 estimate D2E/DX2 ! ! A14 A(5,4,12) 109.4043 estimate D2E/DX2 ! ! A15 A(11,4,12) 107.7302 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.3427 estimate D2E/DX2 ! ! A17 A(4,5,13) 108.3307 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.4043 estimate D2E/DX2 ! ! A19 A(6,5,13) 109.9689 estimate D2E/DX2 ! ! A20 A(6,5,14) 109.9779 estimate D2E/DX2 ! ! A21 A(13,5,14) 107.7302 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.8019 estimate D2E/DX2 ! ! A23 A(1,6,15) 119.6774 estimate D2E/DX2 ! ! A24 A(5,6,15) 115.5122 estimate D2E/DX2 ! ! D1 D(9,1,6,5) -1.1545 estimate D2E/DX2 ! ! D2 D(9,1,6,15) 179.9568 estimate D2E/DX2 ! ! D3 D(10,1,6,5) 179.0888 estimate D2E/DX2 ! ! D4 D(10,1,6,15) 0.2001 estimate D2E/DX2 ! ! D5 D(7,2,3,4) 1.1545 estimate D2E/DX2 ! ! D6 D(7,2,3,16) -179.9568 estimate D2E/DX2 ! ! D7 D(8,2,3,4) -179.0888 estimate D2E/DX2 ! ! D8 D(8,2,3,16) -0.2001 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 114.6261 estimate D2E/DX2 ! ! D10 D(2,3,4,11) -125.2923 estimate D2E/DX2 ! ! D11 D(2,3,4,12) -6.8122 estimate D2E/DX2 ! ! D12 D(16,3,4,5) -64.3041 estimate D2E/DX2 ! ! D13 D(16,3,4,11) 55.7775 estimate D2E/DX2 ! ! D14 D(16,3,4,12) 174.2576 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,13) -58.955 estimate D2E/DX2 ! ! D17 D(3,4,5,14) 58.2281 estimate D2E/DX2 ! ! D18 D(11,4,5,6) 58.955 estimate D2E/DX2 ! ! D19 D(11,4,5,13) -180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,14) -62.8169 estimate D2E/DX2 ! ! D21 D(12,4,5,6) -58.2281 estimate D2E/DX2 ! ! D22 D(12,4,5,13) 62.8169 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -180.0 estimate D2E/DX2 ! ! D24 D(4,5,6,1) -114.6261 estimate D2E/DX2 ! ! D25 D(4,5,6,15) 64.3041 estimate D2E/DX2 ! ! D26 D(13,5,6,1) 125.2923 estimate D2E/DX2 ! ! D27 D(13,5,6,15) -55.7775 estimate D2E/DX2 ! ! D28 D(14,5,6,1) 6.8122 estimate D2E/DX2 ! ! D29 D(14,5,6,15) -174.2576 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957104 -0.213227 -0.133679 2 6 0 -2.957104 0.213227 0.133679 3 6 0 -1.868575 -0.455603 -0.182690 4 6 0 -0.541520 0.173349 -0.528950 5 6 0 0.541520 -0.173349 0.528950 6 6 0 1.868575 0.455603 0.182691 7 1 0 -2.977582 1.287575 0.149538 8 1 0 -3.874242 -0.283913 0.386312 9 1 0 2.977582 -1.287575 -0.149538 10 1 0 3.874242 0.283913 -0.386312 11 1 0 -0.202013 -0.185762 -1.495429 12 1 0 -0.648210 1.250765 -0.595736 13 1 0 0.202013 0.185762 1.495429 14 1 0 0.648210 -1.250765 0.595736 15 1 0 1.887059 1.532369 0.188206 16 1 0 -1.887059 -1.532369 -0.188206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.935588 0.000000 3 C 4.832011 1.316176 0.000000 4 C 3.542041 2.505137 1.508824 0.000000 5 C 2.505137 3.542041 2.528766 1.553168 0.000000 6 C 1.316176 4.832011 3.863948 2.528766 1.508824 7 H 6.128061 1.074661 2.092593 2.763376 3.829143 8 H 6.851473 1.073365 2.091875 3.486234 4.419448 9 H 1.074661 6.128061 4.917166 3.829143 2.763376 10 H 1.073365 6.851473 5.793815 4.419448 3.486234 11 H 3.440224 3.225478 2.138580 1.085499 2.156643 12 H 3.918553 2.634298 2.138128 1.084743 2.169903 13 H 3.225478 3.440224 2.741308 2.156643 1.085499 14 H 2.634298 3.918553 2.751806 2.169903 1.084743 15 H 2.072610 5.020860 4.265488 2.873891 2.199104 16 H 5.020860 2.072610 1.076939 2.199104 2.873891 6 7 8 9 10 6 C 0.000000 7 H 4.917166 0.000000 8 H 5.793815 1.824729 0.000000 9 H 2.092593 6.494986 6.945644 0.000000 10 H 2.091875 6.945644 7.807584 1.824729 0.000000 11 H 2.741308 3.546889 4.127450 3.624258 4.250481 12 H 2.751806 2.445969 3.704988 4.448442 4.629387 13 H 2.138580 3.624258 4.250481 3.546889 4.127450 14 H 2.138128 4.448442 4.629387 2.445969 3.704988 15 H 1.076939 4.870950 6.044064 3.042269 2.416114 16 H 4.265488 3.042269 2.416114 4.870950 6.044064 11 12 13 14 15 11 H 0.000000 12 H 1.752754 0.000000 13 H 3.040806 2.496013 0.000000 14 H 2.496013 3.059078 1.752754 0.000000 15 H 3.186036 2.668605 2.522214 3.073543 0.000000 16 H 2.522214 3.073543 3.186036 2.668605 4.876298 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957104 -0.213227 -0.133679 2 6 0 -2.957104 0.213227 0.133679 3 6 0 -1.868575 -0.455603 -0.182691 4 6 0 -0.541520 0.173349 -0.528950 5 6 0 0.541520 -0.173349 0.528950 6 6 0 1.868575 0.455603 0.182691 7 1 0 -2.977582 1.287575 0.149538 8 1 0 -3.874242 -0.283913 0.386312 9 1 0 2.977582 -1.287575 -0.149538 10 1 0 3.874242 0.283913 -0.386312 11 1 0 -0.202013 -0.185762 -1.495429 12 1 0 -0.648210 1.250765 -0.595736 13 1 0 0.202013 0.185762 1.495429 14 1 0 0.648210 -1.250765 0.595736 15 1 0 1.887059 1.532369 0.188206 16 1 0 -1.887059 -1.532369 -0.188206 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982989 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 213.0951678146 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) = -234.609547647 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71176 -0.63161 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 0.15610 0.16316 0.19168 0.19235 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24089 0.29671 0.31579 Alpha virt. eigenvalues -- 0.37755 0.38181 0.48663 0.50985 0.53039 Alpha virt. eigenvalues -- 0.53211 0.54915 0.58112 0.60411 0.60611 Alpha virt. eigenvalues -- 0.65290 0.67148 0.68469 0.69639 0.70096 Alpha virt. eigenvalues -- 0.75212 0.76900 0.79562 0.84323 0.85746 Alpha virt. eigenvalues -- 0.87449 0.88796 0.90955 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 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 -- 2.37028 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 4.11922 4.14382 4.19003 4.33378 Alpha virt. eigenvalues -- 4.40026 4.51772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993764 -0.000002 -0.000024 -0.002439 -0.032595 0.696086 2 C -0.000002 4.993764 0.696086 -0.032595 -0.002439 -0.000024 3 C -0.000024 0.696086 4.758338 0.389231 -0.043177 0.004243 4 C -0.002439 -0.032595 0.389231 5.051661 0.355101 -0.043177 5 C -0.032595 -0.002439 -0.043177 0.355101 5.051661 0.389231 6 C 0.696086 -0.000024 0.004243 -0.043177 0.389231 4.758338 7 H 0.000000 0.370525 -0.035493 -0.013611 0.000233 -0.000013 8 H 0.000000 0.366700 -0.024946 0.005341 -0.000113 0.000002 9 H 0.370525 0.000000 -0.000013 0.000233 -0.013611 -0.035493 10 H 0.366700 0.000000 0.000002 -0.000113 0.005341 -0.024946 11 H 0.002034 0.001495 -0.031334 0.364655 -0.043130 0.000366 12 H 0.000078 -0.007225 -0.037321 0.369320 -0.038287 -0.002156 13 H 0.001495 0.002034 0.000366 -0.043130 0.364655 -0.031334 14 H -0.007225 0.000078 -0.002156 -0.038287 0.369320 -0.037321 15 H -0.049090 0.000001 0.000007 -0.001890 -0.057376 0.368943 16 H 0.000001 -0.049090 0.368943 -0.057376 -0.001890 0.000007 7 8 9 10 11 12 1 C 0.000000 0.000000 0.370525 0.366700 0.002034 0.000078 2 C 0.370525 0.366700 0.000000 0.000000 0.001495 -0.007225 3 C -0.035493 -0.024946 -0.000013 0.000002 -0.031334 -0.037321 4 C -0.013611 0.005341 0.000233 -0.000113 0.364655 0.369320 5 C 0.000233 -0.000113 -0.013611 0.005341 -0.043130 -0.038287 6 C -0.000013 0.000002 -0.035493 -0.024946 0.000366 -0.002156 7 H 0.575943 -0.045744 0.000000 0.000000 0.000174 0.007238 8 H -0.045744 0.570556 0.000000 0.000000 -0.000224 0.000047 9 H 0.000000 0.000000 0.575943 -0.045744 0.000101 0.000025 10 H 0.000000 0.000000 -0.045744 0.570556 -0.000066 0.000005 11 H 0.000174 -0.000224 0.000101 -0.000066 0.592131 -0.035763 12 H 0.007238 0.000047 0.000025 0.000005 -0.035763 0.594812 13 H 0.000101 -0.000066 0.000174 -0.000224 0.006383 -0.004709 14 H 0.000025 0.000005 0.007238 0.000047 -0.004709 0.005532 15 H 0.000000 0.000000 0.006650 -0.008985 -0.000183 0.003950 16 H 0.006650 -0.008985 0.000000 0.000000 -0.002380 0.005548 13 14 15 16 1 C 0.001495 -0.007225 -0.049090 0.000001 2 C 0.002034 0.000078 0.000001 -0.049090 3 C 0.000366 -0.002156 0.000007 0.368943 4 C -0.043130 -0.038287 -0.001890 -0.057376 5 C 0.364655 0.369320 -0.057376 -0.001890 6 C -0.031334 -0.037321 0.368943 0.000007 7 H 0.000101 0.000025 0.000000 0.006650 8 H -0.000066 0.000005 0.000000 -0.008985 9 H 0.000174 0.007238 0.006650 0.000000 10 H -0.000224 0.000047 -0.008985 0.000000 11 H 0.006383 -0.004709 -0.000183 -0.002380 12 H -0.004709 0.005532 0.003950 0.005548 13 H 0.592131 -0.035763 -0.002380 -0.000183 14 H -0.035763 0.594812 0.005548 0.003950 15 H -0.002380 0.005548 0.610569 0.000006 16 H -0.000183 0.003950 0.000006 0.610569 Mulliken charges: 1 1 C -0.339308 2 C -0.339308 3 C -0.042753 4 C -0.302923 5 C -0.302923 6 C -0.042753 7 H 0.133970 8 H 0.137427 9 H 0.133970 10 H 0.137427 11 H 0.150452 12 H 0.138905 13 H 0.150452 14 H 0.138905 15 H 0.124230 16 H 0.124230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067911 2 C -0.067911 3 C 0.081477 4 C -0.013566 5 C -0.013566 6 C 0.081477 Electronic spatial extent (au): = 908.1215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4229 YY= -35.6297 ZZ= -40.3408 XY= 0.1240 XZ= -1.1952 YZ= 0.2994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2918 YY= 2.5014 ZZ= -2.2097 XY= 0.1240 XZ= -1.1952 YZ= 0.2994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.3224 YYYY= -98.7933 ZZZZ= -86.3609 XXXY= 5.8289 XXXZ= -29.7005 YYYX= -1.6203 YYYZ= 0.2185 ZZZX= -2.6396 ZZZY= 1.0247 XXYY= -182.5628 XXZZ= -209.9363 YYZZ= -33.1905 XXYZ= -0.9575 YYXZ= -1.0218 ZZXY= -0.1265 N-N= 2.130951678146D+02 E-N=-9.683907966118D+02 KE= 2.325010373469D+02 Symmetry AG KE= 1.178142053857D+02 Symmetry AU KE= 1.146868319612D+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 0.010368729 -0.004678805 -0.002870431 2 6 -0.010368729 0.004678805 0.002870431 3 6 0.019000553 0.001699439 -0.007010612 4 6 -0.003541132 -0.008687480 0.012505739 5 6 0.003541132 0.008687480 -0.012505739 6 6 -0.019000553 -0.001699439 0.007010612 7 1 -0.000134385 0.010003295 0.000087571 8 1 -0.008682485 -0.004453180 0.002464786 9 1 0.000134385 -0.010003295 -0.000087571 10 1 0.008682485 0.004453180 -0.002464786 11 1 0.002910756 -0.002031020 -0.007797356 12 1 -0.000997019 0.008122031 -0.001321593 13 1 -0.002910756 0.002031020 0.007797356 14 1 0.000997019 -0.008122031 0.001321593 15 1 0.000398561 0.010237150 -0.000229295 16 1 -0.000398561 -0.010237150 0.000229295 ------------------------------------------------------------------- Cartesian Forces: Max 0.019000553 RMS 0.007198387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022370815 RMS 0.005331840 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=-4.26756236D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02350795 RMS(Int)= 0.00008679 Iteration 2 RMS(Cart)= 0.00008924 RMS(Int)= 0.00001697 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001697 ClnCor: largest displacement from symmetrization is 2.99D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R2 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 R3 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R4 2.48721 0.02237 0.00000 0.03533 0.03533 2.52254 R5 2.03082 0.01000 0.00000 0.02698 0.02698 2.05780 R6 2.02837 0.01006 0.00000 0.02702 0.02702 2.05539 R7 2.85126 -0.00050 0.00000 -0.00156 -0.00156 2.84971 R8 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R9 2.93506 -0.00006 0.00000 -0.00021 -0.00021 2.93486 R10 2.05129 0.00852 0.00000 0.02383 0.02383 2.07513 R11 2.04987 0.00825 0.00000 0.02300 0.02300 2.07286 R12 2.85126 -0.00050 0.00000 -0.00156 -0.00156 2.84971 R13 2.05129 0.00852 0.00000 0.02383 0.02383 2.07513 R14 2.04987 0.00825 0.00000 0.02300 0.02300 2.07286 R15 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 A1 2.12624 -0.00025 0.00000 -0.00154 -0.00154 2.12470 A2 2.12690 0.00037 0.00000 0.00222 0.00222 2.12912 A3 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A4 2.12624 -0.00025 0.00000 -0.00154 -0.00154 2.12470 A5 2.12690 0.00037 0.00000 0.00222 0.00222 2.12912 A6 2.03004 -0.00011 0.00000 -0.00068 -0.00068 2.02936 A7 2.17820 0.00159 0.00000 0.00709 0.00708 2.18529 A8 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08341 A9 2.01607 -0.00050 0.00000 -0.00177 -0.00177 2.01430 A10 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A11 1.91932 -0.00053 0.00000 -0.00032 -0.00033 1.91899 A12 1.91948 -0.00121 0.00000 -0.00445 -0.00451 1.91496 A13 1.89073 -0.00107 0.00000 -0.00486 -0.00488 1.88584 A14 1.90946 -0.00025 0.00000 0.00222 0.00220 1.91167 A15 1.88025 -0.00008 0.00000 -0.00975 -0.00977 1.87048 A16 1.94330 0.00304 0.00000 0.01632 0.01628 1.95958 A17 1.89073 -0.00107 0.00000 -0.00486 -0.00488 1.88584 A18 1.90946 -0.00025 0.00000 0.00222 0.00220 1.91167 A19 1.91932 -0.00053 0.00000 -0.00032 -0.00033 1.91899 A20 1.91948 -0.00121 0.00000 -0.00445 -0.00451 1.91496 A21 1.88025 -0.00008 0.00000 -0.00975 -0.00977 1.87048 A22 2.17820 0.00159 0.00000 0.00709 0.00708 2.18529 A23 2.08876 -0.00109 0.00000 -0.00536 -0.00536 2.08341 A24 2.01607 -0.00050 0.00000 -0.00177 -0.00177 2.01430 D1 -0.02015 -0.00006 0.00000 -0.00237 -0.00237 -0.02252 D2 3.14084 -0.00001 0.00000 0.00045 0.00045 3.14129 D3 3.12569 -0.00009 0.00000 -0.00318 -0.00318 3.12251 D4 0.00349 -0.00004 0.00000 -0.00036 -0.00036 0.00313 D5 0.02015 0.00006 0.00000 0.00237 0.00237 0.02252 D6 -3.14084 0.00001 0.00000 -0.00045 -0.00045 -3.14129 D7 -3.12569 0.00009 0.00000 0.00318 0.00318 -3.12251 D8 -0.00349 0.00004 0.00000 0.00036 0.00036 -0.00313 D9 2.00060 0.00029 0.00000 0.01144 0.01142 2.01202 D10 -2.18676 0.00056 0.00000 0.01568 0.01568 -2.17108 D11 -0.11890 -0.00060 0.00000 0.00080 0.00081 -0.11808 D12 -1.12232 0.00035 0.00000 0.01419 0.01418 -1.10814 D13 0.97350 0.00062 0.00000 0.01843 0.01844 0.99194 D14 3.04137 -0.00054 0.00000 0.00356 0.00357 3.04494 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02896 0.00052 0.00000 0.00656 0.00654 -1.02242 D17 1.01627 -0.00031 0.00000 -0.00662 -0.00666 1.00961 D18 1.02896 -0.00052 0.00000 -0.00656 -0.00654 1.02242 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.09636 -0.00083 0.00000 -0.01318 -0.01320 -1.10956 D21 -1.01627 0.00031 0.00000 0.00662 0.00666 -1.00961 D22 1.09636 0.00083 0.00000 0.01318 0.01320 1.10956 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -2.00060 -0.00029 0.00000 -0.01144 -0.01142 -2.01202 D25 1.12232 -0.00035 0.00000 -0.01419 -0.01418 1.10814 D26 2.18676 -0.00056 0.00000 -0.01568 -0.01568 2.17108 D27 -0.97350 -0.00062 0.00000 -0.01843 -0.01844 -0.99194 D28 0.11890 0.00060 0.00000 -0.00080 -0.00081 0.11808 D29 -3.04137 0.00054 0.00000 -0.00356 -0.00357 -3.04494 Item Value Threshold Converged? Maximum Force 0.022371 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078351 0.001800 NO RMS Displacement 0.023472 0.001200 NO Predicted change in Energy=-2.160735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987502 -0.218234 -0.132373 2 6 0 -2.987502 0.218234 0.132373 3 6 0 -1.877726 -0.453947 -0.181398 4 6 0 -0.548802 0.172360 -0.521638 5 6 0 0.548802 -0.172360 0.521638 6 6 0 1.877726 0.453947 0.181398 7 1 0 -3.013640 1.306790 0.144771 8 1 0 -3.915703 -0.288587 0.386522 9 1 0 3.013640 -1.306790 -0.144771 10 1 0 3.915703 0.288587 -0.386522 11 1 0 -0.208115 -0.181858 -1.503631 12 1 0 -0.659816 1.261442 -0.590879 13 1 0 0.208115 0.181858 1.503631 14 1 0 0.659816 -1.261442 0.590879 15 1 0 1.895004 1.545479 0.181958 16 1 0 -1.895004 -1.545479 -0.181958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.996772 0.000000 3 C 4.871181 1.334872 0.000000 4 C 3.579042 2.525290 1.507999 0.000000 5 C 2.525290 3.579042 2.541966 1.553059 0.000000 6 C 1.334872 4.871181 3.880633 2.541966 1.507999 7 H 6.198082 1.088940 2.120585 2.794004 3.875682 8 H 6.923037 1.087665 2.122081 3.517563 4.468062 9 H 1.088940 6.198082 4.965294 3.875682 2.794004 10 H 1.087665 6.923037 5.844421 4.468062 3.517563 11 H 3.477591 3.249858 2.147076 1.098111 2.162112 12 H 3.962650 2.651320 2.143254 1.096913 2.180422 13 H 3.249858 3.477591 2.755776 2.162112 1.098111 14 H 2.651320 3.962650 2.772648 2.180422 1.096913 15 H 2.098342 5.059931 4.285233 2.890103 2.208758 16 H 5.059931 2.098342 1.091669 2.208758 2.890103 6 7 8 9 10 6 C 0.000000 7 H 4.965294 0.000000 8 H 5.844421 1.848618 0.000000 9 H 2.120585 6.575922 7.023874 0.000000 10 H 2.122081 7.023874 7.890605 1.848618 0.000000 11 H 2.755776 3.578306 4.162965 3.673102 4.298270 12 H 2.772648 2.466521 3.736134 4.504343 4.682263 13 H 2.147076 3.673102 4.298270 3.578306 4.162965 14 H 2.143254 4.504343 4.682263 2.466521 3.736134 15 H 1.091669 4.914585 6.096717 3.081158 2.446666 16 H 4.285233 3.081158 2.446666 4.914585 6.096717 11 12 13 14 15 11 H 0.000000 12 H 1.766427 0.000000 13 H 3.057640 2.511131 0.000000 14 H 2.511131 3.082681 1.766427 0.000000 15 H 3.201252 2.684224 2.540055 3.093818 0.000000 16 H 2.540055 3.093818 3.201252 2.684224 4.904143 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987502 -0.218234 -0.132373 2 6 0 -2.987502 0.218234 0.132373 3 6 0 -1.877726 -0.453947 -0.181398 4 6 0 -0.548802 0.172360 -0.521638 5 6 0 0.548802 -0.172360 0.521638 6 6 0 1.877726 0.453947 0.181398 7 1 0 -3.013640 1.306790 0.144771 8 1 0 -3.915703 -0.288587 0.386522 9 1 0 3.013640 -1.306790 -0.144771 10 1 0 3.915703 0.288587 -0.386522 11 1 0 -0.208115 -0.181858 -1.503631 12 1 0 -0.659816 1.261442 -0.590879 13 1 0 0.208115 0.181858 1.503631 14 1 0 0.659816 -1.261442 0.590879 15 1 0 1.895004 1.545479 0.181958 16 1 0 -1.895004 -1.545479 -0.181958 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8585150 1.3409928 1.3229057 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 211.4220988814 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\hd1311\Desktop\Y3physical computational lab\REACT_F B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 -0.000091 0.000310 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) = -234.611612856 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 -0.000559709 0.000962477 0.000257073 2 6 0.000559709 -0.000962477 -0.000257073 3 6 0.000932721 0.001790933 -0.000329965 4 6 -0.001014906 -0.001756982 0.002977122 5 6 0.001014906 0.001756982 -0.002977122 6 6 -0.000932721 -0.001790933 0.000329965 7 1 0.000346946 -0.000284258 -0.000045908 8 1 0.000532375 -0.000027109 -0.000317967 9 1 -0.000346946 0.000284258 0.000045908 10 1 -0.000532375 0.000027109 0.000317967 11 1 -0.000050945 0.000289354 -0.000768023 12 1 0.000181199 0.000453629 -0.000379404 13 1 0.000050945 -0.000289354 0.000768023 14 1 -0.000181199 -0.000453629 0.000379404 15 1 0.000668350 0.000002972 -0.000367307 16 1 -0.000668350 -0.000002972 0.000367307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002977122 RMS 0.000928735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001981668 RMS 0.000582638 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3644D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-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 0.09251 Eigenvalues --- 0.12786 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22007 0.27279 0.30875 0.31469 Eigenvalues --- 0.34864 0.35338 0.35395 0.35427 0.36367 Eigenvalues --- 0.36371 0.36647 0.36698 0.36808 0.37730 Eigenvalues --- 0.62894 0.67119 RFO step: Lambda=-9.91527908D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01794. Iteration 1 RMS(Cart)= 0.00884991 RMS(Int)= 0.00003425 Iteration 2 RMS(Cart)= 0.00004670 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 ClnCor: largest displacement from symmetrization is 2.69D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52254 -0.00198 -0.00063 -0.00173 -0.00237 2.52017 R2 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R3 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05457 R4 2.52254 -0.00198 -0.00063 -0.00173 -0.00237 2.52017 R5 2.05780 -0.00029 -0.00048 0.00025 -0.00024 2.05756 R6 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05457 R7 2.84971 -0.00184 0.00003 -0.00580 -0.00577 2.84393 R8 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R9 2.93486 -0.00154 0.00000 -0.00553 -0.00553 2.92933 R10 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R11 2.07286 0.00045 -0.00041 0.00214 0.00173 2.07459 R12 2.84971 -0.00184 0.00003 -0.00580 -0.00577 2.84393 R13 2.07513 0.00058 -0.00043 0.00252 0.00209 2.07722 R14 2.07286 0.00045 -0.00041 0.00214 0.00173 2.07459 R15 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 A1 2.12470 -0.00026 0.00003 -0.00164 -0.00161 2.12309 A2 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12804 A3 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A4 2.12470 -0.00026 0.00003 -0.00164 -0.00161 2.12309 A5 2.12912 -0.00018 -0.00004 -0.00104 -0.00108 2.12804 A6 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A7 2.18529 -0.00001 -0.00013 0.00024 0.00011 2.18540 A8 2.08341 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A9 2.01430 0.00077 0.00003 0.00467 0.00470 2.01899 A10 1.95958 0.00037 -0.00029 0.00343 0.00313 1.96271 A11 1.91899 -0.00022 0.00001 -0.00119 -0.00119 1.91780 A12 1.91496 0.00002 0.00008 0.00114 0.00122 1.91618 A13 1.88584 0.00013 0.00009 0.00125 0.00134 1.88718 A14 1.91167 -0.00008 -0.00004 0.00043 0.00038 1.91205 A15 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A16 1.95958 0.00037 -0.00029 0.00343 0.00313 1.96271 A17 1.88584 0.00013 0.00009 0.00125 0.00134 1.88718 A18 1.91167 -0.00008 -0.00004 0.00043 0.00038 1.91205 A19 1.91899 -0.00022 0.00001 -0.00119 -0.00119 1.91780 A20 1.91496 0.00002 0.00008 0.00114 0.00122 1.91618 A21 1.87048 -0.00025 0.00018 -0.00549 -0.00531 1.86517 A22 2.18529 -0.00001 -0.00013 0.00024 0.00011 2.18540 A23 2.08341 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A24 2.01430 0.00077 0.00003 0.00467 0.00470 2.01899 D1 -0.02252 0.00008 0.00004 0.00308 0.00312 -0.01940 D2 3.14129 0.00001 -0.00001 -0.00039 -0.00040 3.14089 D3 3.12251 0.00017 0.00006 0.00588 0.00593 3.12844 D4 0.00313 0.00010 0.00001 0.00240 0.00241 0.00555 D5 0.02252 -0.00008 -0.00004 -0.00308 -0.00312 0.01940 D6 -3.14129 -0.00001 0.00001 0.00039 0.00040 -3.14089 D7 -3.12251 -0.00017 -0.00006 -0.00588 -0.00593 -3.12844 D8 -0.00313 -0.00010 -0.00001 -0.00240 -0.00241 -0.00555 D9 2.01202 0.00010 -0.00020 0.01761 0.01741 2.02943 D10 -2.17108 0.00036 -0.00028 0.02064 0.02036 -2.15073 D11 -0.11808 -0.00006 -0.00001 0.01393 0.01391 -0.10417 D12 -1.10814 0.00005 -0.00025 0.01436 0.01411 -1.09404 D13 0.99194 0.00030 -0.00033 0.01739 0.01705 1.00899 D14 3.04494 -0.00011 -0.00006 0.01068 0.01061 3.05555 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02242 0.00005 -0.00012 0.00153 0.00141 -1.02101 D17 1.00961 -0.00022 0.00012 -0.00408 -0.00396 1.00565 D18 1.02242 -0.00005 0.00012 -0.00153 -0.00141 1.02101 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.10956 -0.00026 0.00024 -0.00560 -0.00537 -1.11493 D21 -1.00961 0.00022 -0.00012 0.00408 0.00396 -1.00565 D22 1.10956 0.00026 -0.00024 0.00560 0.00537 1.11493 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -2.01202 -0.00010 0.00020 -0.01761 -0.01741 -2.02943 D25 1.10814 -0.00005 0.00025 -0.01436 -0.01411 1.09404 D26 2.17108 -0.00036 0.00028 -0.02064 -0.02036 2.15073 D27 -0.99194 -0.00030 0.00033 -0.01739 -0.01705 -1.00899 D28 0.11808 0.00006 0.00001 -0.01393 -0.01391 0.10417 D29 -3.04494 0.00011 0.00006 -0.01068 -0.01061 -3.05555 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.025350 0.001800 NO RMS Displacement 0.008851 0.001200 NO Predicted change in Energy=-5.113024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988610 -0.218149 -0.129675 2 6 0 -2.988610 0.218149 0.129675 3 6 0 -1.876611 -0.452041 -0.175025 4 6 0 -0.551501 0.174705 -0.515803 5 6 0 0.551501 -0.174705 0.515803 6 6 0 1.876611 0.452041 0.175025 7 1 0 -3.016126 1.306601 0.135399 8 1 0 -3.916326 -0.290667 0.379712 9 1 0 3.016126 -1.306601 -0.135399 10 1 0 3.916326 0.290667 -0.379711 11 1 0 -0.217406 -0.171428 -1.504160 12 1 0 -0.661769 1.265051 -0.580678 13 1 0 0.217406 0.171428 1.504160 14 1 0 0.661769 -1.265051 0.580678 15 1 0 1.895973 1.543839 0.168543 16 1 0 -1.895973 -1.543839 -0.168543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.998731 0.000000 3 C 4.871051 1.333619 0.000000 4 C 3.582710 2.521513 1.504944 0.000000 5 C 2.521513 3.582710 2.539662 1.550132 0.000000 6 C 1.333619 4.871051 3.876412 2.539662 1.504944 7 H 6.200966 1.088815 2.118414 2.789198 3.881615 8 H 6.924079 1.087229 2.119955 3.512914 4.471403 9 H 1.088815 6.200966 4.966962 3.881615 2.789198 10 H 1.087229 6.924079 5.843939 4.471403 3.512914 11 H 3.488542 3.240487 2.144366 1.099216 2.161360 12 H 3.965924 2.648546 2.142149 1.097827 2.178805 13 H 3.240487 3.488542 2.755591 2.161360 1.099216 14 H 2.648546 3.965924 2.770459 2.178805 1.097827 15 H 2.094610 5.061434 4.281818 2.886691 2.209431 16 H 5.061434 2.094610 1.091989 2.209431 2.886691 6 7 8 9 10 6 C 0.000000 7 H 4.966962 0.000000 8 H 5.843939 1.849679 0.000000 9 H 2.118414 6.579530 7.025407 0.000000 10 H 2.119955 7.025407 7.890823 1.849679 0.000000 11 H 2.755591 3.564485 4.152734 3.690237 4.308787 12 H 2.770459 2.461196 3.732927 4.509831 4.684951 13 H 2.144366 3.690237 4.308787 3.564485 4.152734 14 H 2.142149 4.509831 4.684951 2.461196 3.732927 15 H 1.091989 4.917936 6.098591 3.077682 2.439846 16 H 4.281818 3.077682 2.439846 4.917936 6.098591 11 12 13 14 15 11 H 0.000000 12 H 1.764582 0.000000 13 H 3.058856 2.513068 0.000000 14 H 2.513068 3.082519 1.764582 0.000000 15 H 3.194752 2.679757 2.546561 3.095639 0.000000 16 H 2.546561 3.095639 3.194752 2.679757 4.901656 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988610 -0.218149 -0.129675 2 6 0 -2.988610 0.218149 0.129675 3 6 0 -1.876611 -0.452041 -0.175025 4 6 0 -0.551501 0.174705 -0.515803 5 6 0 0.551501 -0.174705 0.515803 6 6 0 1.876611 0.452041 0.175025 7 1 0 -3.016126 1.306601 0.135399 8 1 0 -3.916326 -0.290667 0.379711 9 1 0 3.016126 -1.306601 -0.135399 10 1 0 3.916326 0.290667 -0.379711 11 1 0 -0.217406 -0.171428 -1.504160 12 1 0 -0.661769 1.265051 -0.580678 13 1 0 0.217406 0.171428 1.504160 14 1 0 0.661769 -1.265051 0.580678 15 1 0 1.895973 1.543839 0.168543 16 1 0 -1.895973 -1.543839 -0.168543 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9996439 1.3412106 1.3223666 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 211.5730851425 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\hd1311\Desktop\Y3physical computational lab\REACT_F B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000187 -0.000186 0.000076 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611680526 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.000271488 0.000058892 0.000126501 2 6 -0.000271488 -0.000058892 -0.000126501 3 6 0.000279480 0.000292815 -0.000182543 4 6 -0.000108856 -0.000560305 0.000962444 5 6 0.000108856 0.000560305 -0.000962444 6 6 -0.000279480 -0.000292815 0.000182543 7 1 0.000070744 -0.000192284 0.000047851 8 1 0.000232709 0.000052105 -0.000103265 9 1 -0.000070744 0.000192284 -0.000047851 10 1 -0.000232709 -0.000052105 0.000103265 11 1 -0.000047676 0.000187203 -0.000192653 12 1 0.000020480 -0.000013332 -0.000095973 13 1 0.000047676 -0.000187203 0.000192653 14 1 -0.000020480 0.000013332 0.000095973 15 1 0.000114991 -0.000135954 -0.000179090 16 1 -0.000114991 0.000135954 0.000179090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962444 RMS 0.000274033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417540 RMS 0.000141950 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= -6.77D-05 DEPred=-5.11D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 5.6582D-01 1.7859D-01 Trust test= 1.32D+00 RLast= 5.95D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00474 0.00649 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03220 0.04060 Eigenvalues --- 0.04060 0.04986 0.05406 0.09164 0.09291 Eigenvalues --- 0.12813 0.12878 0.15562 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21279 0.21948 Eigenvalues --- 0.22000 0.22039 0.27103 0.31469 0.31906 Eigenvalues --- 0.35064 0.35338 0.35427 0.35487 0.36367 Eigenvalues --- 0.36433 0.36647 0.36713 0.36808 0.37343 Eigenvalues --- 0.62894 0.68139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.73068512D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50670 -0.50670 Iteration 1 RMS(Cart)= 0.01142941 RMS(Int)= 0.00004645 Iteration 2 RMS(Cart)= 0.00006555 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 6.97D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R2 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R3 2.05457 -0.00025 -0.00042 -0.00041 -0.00082 2.05374 R4 2.52017 -0.00017 -0.00120 0.00086 -0.00034 2.51983 R5 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05704 R6 2.05457 -0.00025 -0.00042 -0.00041 -0.00082 2.05374 R7 2.84393 -0.00030 -0.00293 0.00057 -0.00236 2.84157 R8 2.06356 -0.00013 0.00031 -0.00044 -0.00014 2.06342 R9 2.92933 -0.00042 -0.00280 -0.00035 -0.00315 2.92618 R10 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R11 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R12 2.84393 -0.00030 -0.00293 0.00057 -0.00236 2.84157 R13 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R14 2.07459 -0.00001 0.00088 -0.00040 0.00048 2.07507 R15 2.06356 -0.00013 0.00031 -0.00044 -0.00014 2.06342 A1 2.12309 -0.00002 -0.00081 0.00037 -0.00045 2.12264 A2 2.12804 -0.00006 -0.00055 -0.00019 -0.00073 2.12730 A3 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 A4 2.12309 -0.00002 -0.00081 0.00037 -0.00045 2.12264 A5 2.12804 -0.00006 -0.00055 -0.00019 -0.00073 2.12730 A6 2.03204 0.00008 0.00136 -0.00017 0.00119 2.03323 A7 2.18540 0.00015 0.00006 0.00107 0.00112 2.18652 A8 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07581 A9 2.01899 0.00009 0.00238 -0.00063 0.00175 2.02075 A10 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A11 1.91780 -0.00011 -0.00060 -0.00011 -0.00072 1.91708 A12 1.91618 -0.00012 0.00062 -0.00105 -0.00044 1.91574 A13 1.88718 -0.00004 0.00068 -0.00018 0.00050 1.88768 A14 1.91205 -0.00003 0.00019 0.00037 0.00056 1.91261 A15 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A16 1.96271 0.00033 0.00159 0.00215 0.00373 1.96644 A17 1.88718 -0.00004 0.00068 -0.00018 0.00050 1.88768 A18 1.91205 -0.00003 0.00019 0.00037 0.00056 1.91261 A19 1.91780 -0.00011 -0.00060 -0.00011 -0.00072 1.91708 A20 1.91618 -0.00012 0.00062 -0.00105 -0.00044 1.91574 A21 1.86517 -0.00006 -0.00269 -0.00134 -0.00403 1.86114 A22 2.18540 0.00015 0.00006 0.00107 0.00112 2.18652 A23 2.07865 -0.00024 -0.00241 -0.00044 -0.00285 2.07581 A24 2.01899 0.00009 0.00238 -0.00063 0.00175 2.02075 D1 -0.01940 0.00007 0.00158 0.00237 0.00394 -0.01545 D2 3.14089 0.00005 -0.00020 0.00207 0.00188 -3.14042 D3 3.12844 0.00004 0.00300 -0.00002 0.00298 3.13142 D4 0.00555 0.00002 0.00122 -0.00031 0.00091 0.00646 D5 0.01940 -0.00007 -0.00158 -0.00237 -0.00394 0.01545 D6 -3.14089 -0.00005 0.00020 -0.00207 -0.00188 3.14042 D7 -3.12844 -0.00004 -0.00300 0.00002 -0.00298 -3.13142 D8 -0.00555 -0.00002 -0.00122 0.00031 -0.00091 -0.00646 D9 2.02943 0.00009 0.00882 0.01268 0.02151 2.05094 D10 -2.15073 0.00019 0.01032 0.01380 0.02412 -2.12660 D11 -0.10417 -0.00002 0.00705 0.01148 0.01854 -0.08563 D12 -1.09404 0.00007 0.00715 0.01240 0.01954 -1.07449 D13 1.00899 0.00018 0.00864 0.01352 0.02216 1.03115 D14 3.05555 -0.00004 0.00538 0.01120 0.01657 3.07212 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.02101 0.00006 0.00071 0.00111 0.00182 -1.01918 D17 1.00565 -0.00006 -0.00201 -0.00038 -0.00239 1.00326 D18 1.02101 -0.00006 -0.00071 -0.00111 -0.00182 1.01918 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -1.11493 -0.00011 -0.00272 -0.00149 -0.00422 -1.11915 D21 -1.00565 0.00006 0.00201 0.00038 0.00239 -1.00326 D22 1.11493 0.00011 0.00272 0.00149 0.00422 1.11915 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -2.02943 -0.00009 -0.00882 -0.01268 -0.02151 -2.05094 D25 1.09404 -0.00007 -0.00715 -0.01240 -0.01954 1.07449 D26 2.15073 -0.00019 -0.01032 -0.01380 -0.02412 2.12660 D27 -1.00899 -0.00018 -0.00864 -0.01352 -0.02216 -1.03115 D28 0.10417 0.00002 -0.00705 -0.01148 -0.01854 0.08563 D29 -3.05555 0.00004 -0.00538 -0.01120 -0.01657 -3.07212 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.031310 0.001800 NO RMS Displacement 0.011422 0.001200 NO Predicted change in Energy=-1.662733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994421 -0.218746 -0.125255 2 6 0 -2.994421 0.218746 0.125255 3 6 0 -1.878261 -0.449210 -0.168131 4 6 0 -0.555031 0.178168 -0.509543 5 6 0 0.555031 -0.178168 0.509543 6 6 0 1.878261 0.449210 0.168131 7 1 0 -3.025503 1.306838 0.123451 8 1 0 -3.920813 -0.292350 0.373650 9 1 0 3.025503 -1.306838 -0.123450 10 1 0 3.920813 0.292350 -0.373650 11 1 0 -0.227960 -0.158297 -1.504167 12 1 0 -0.665250 1.269176 -0.567274 13 1 0 0.227960 0.158297 1.504167 14 1 0 0.665250 -1.269176 0.567274 15 1 0 1.896179 1.540860 0.151975 16 1 0 -1.896179 -1.540860 -0.151975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.010024 0.000000 3 C 4.878318 1.333437 0.000000 4 C 3.592190 2.520960 1.503697 0.000000 5 C 2.520960 3.592190 2.540397 1.548467 0.000000 6 C 1.333437 4.878318 3.877073 2.540397 1.503697 7 H 6.215203 1.088537 2.117755 2.788872 3.895451 8 H 6.933598 1.086794 2.118997 3.511396 4.479362 9 H 1.088537 6.215203 4.978396 3.895451 2.788872 10 H 1.086794 6.933598 5.849907 4.479362 3.511396 11 H 3.505538 3.232721 2.143156 1.099755 2.160671 12 H 3.975235 2.647270 2.140926 1.098080 2.177941 13 H 3.232721 3.505538 2.757139 2.160671 1.099755 14 H 2.647270 3.975235 2.771753 2.177941 1.098080 15 H 2.092656 5.066228 4.278930 2.881487 2.209432 16 H 5.066228 2.092656 1.091917 2.209432 2.881487 6 7 8 9 10 6 C 0.000000 7 H 4.978396 0.000000 8 H 5.849907 1.849751 0.000000 9 H 2.117755 6.595979 7.037585 0.000000 10 H 2.118997 7.037585 7.898825 1.849751 0.000000 11 H 2.757139 3.552746 4.145037 3.716255 4.323595 12 H 2.771753 2.459535 3.731272 4.522664 4.692937 13 H 2.143156 3.716255 4.323595 3.552746 4.145037 14 H 2.140926 4.522664 4.692937 2.459535 3.731272 15 H 1.091917 4.927325 6.103048 3.075812 2.436022 16 H 4.278930 3.075812 2.436022 4.927325 6.103048 11 12 13 14 15 11 H 0.000000 12 H 1.762576 0.000000 13 H 3.059113 2.514507 0.000000 14 H 2.514507 3.082315 1.762576 0.000000 15 H 3.184637 2.674331 2.553989 3.095798 0.000000 16 H 2.553989 3.095798 3.184637 2.674331 4.896056 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994421 -0.218746 -0.125255 2 6 0 -2.994421 0.218746 0.125255 3 6 0 -1.878261 -0.449210 -0.168131 4 6 0 -0.555031 0.178168 -0.509543 5 6 0 0.555031 -0.178168 0.509543 6 6 0 1.878261 0.449210 0.168131 7 1 0 -3.025503 1.306838 0.123450 8 1 0 -3.920813 -0.292350 0.373650 9 1 0 3.025503 -1.306838 -0.123450 10 1 0 3.920813 0.292350 -0.373650 11 1 0 -0.227960 -0.158297 -1.504167 12 1 0 -0.665250 1.269176 -0.567274 13 1 0 0.227960 0.158297 1.504167 14 1 0 0.665250 -1.269176 0.567274 15 1 0 1.896179 1.540860 0.151975 16 1 0 -1.896179 -1.540860 -0.151975 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1646563 1.3377112 1.3180403 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 211.5530030556 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\hd1311\Desktop\Y3physical computational lab\REACT_F B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000104 0.000175 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) = -234.611700060 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 0.000031132 -0.000152250 0.000070174 2 6 -0.000031132 0.000152250 -0.000070174 3 6 -0.000191683 -0.000247814 0.000136811 4 6 0.000321362 0.000227713 -0.000251274 5 6 -0.000321362 -0.000227713 0.000251274 6 6 0.000191683 0.000247814 -0.000136811 7 1 -0.000048802 -0.000002613 0.000030555 8 1 -0.000037989 -0.000000808 -0.000023500 9 1 0.000048802 0.000002613 -0.000030555 10 1 0.000037989 0.000000808 0.000023500 11 1 -0.000065129 0.000002232 0.000046222 12 1 -0.000021545 -0.000067532 0.000082528 13 1 0.000065129 -0.000002232 -0.000046222 14 1 0.000021545 0.000067532 -0.000082528 15 1 -0.000114131 -0.000030646 -0.000014168 16 1 0.000114131 0.000030646 0.000014168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321362 RMS 0.000129408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226025 RMS 0.000063405 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= -1.95D-05 DEPred=-1.66D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 5.6582D-01 2.1841D-01 Trust test= 1.17D+00 RLast= 7.28D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00649 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03222 0.04029 Eigenvalues --- 0.04031 0.05394 0.05430 0.09182 0.09334 Eigenvalues --- 0.12841 0.12905 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16889 0.21788 0.21943 Eigenvalues --- 0.22000 0.22048 0.27151 0.31469 0.33663 Eigenvalues --- 0.35285 0.35338 0.35427 0.35818 0.36367 Eigenvalues --- 0.36524 0.36647 0.36756 0.36808 0.37481 Eigenvalues --- 0.62894 0.69595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.93179999D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36498 -0.48845 0.12347 Iteration 1 RMS(Cart)= 0.00611498 RMS(Int)= 0.00001250 Iteration 2 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 4.48D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51996 R2 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R3 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R4 2.51983 0.00016 0.00017 -0.00004 0.00013 2.51996 R5 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R6 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R7 2.84157 0.00023 -0.00015 0.00035 0.00020 2.84178 R8 2.06342 -0.00003 -0.00012 0.00009 -0.00004 2.06339 R9 2.92618 0.00000 -0.00047 -0.00032 -0.00079 2.92539 R10 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R11 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R12 2.84157 0.00023 -0.00015 0.00035 0.00020 2.84178 R13 2.07824 -0.00006 0.00011 -0.00003 0.00008 2.07832 R14 2.07507 -0.00007 -0.00004 0.00000 -0.00003 2.07504 R15 2.06342 -0.00003 -0.00012 0.00009 -0.00004 2.06339 A1 2.12264 0.00007 0.00004 0.00032 0.00036 2.12300 A2 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12699 A3 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 A4 2.12264 0.00007 0.00004 0.00032 0.00036 2.12300 A5 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12699 A6 2.03323 -0.00005 0.00010 -0.00014 -0.00004 2.03319 A7 2.18652 0.00000 0.00040 -0.00029 0.00011 2.18663 A8 2.07581 0.00011 -0.00045 0.00066 0.00021 2.07602 A9 2.02075 -0.00011 0.00006 -0.00035 -0.00029 2.02046 A10 1.96644 -0.00004 0.00097 -0.00076 0.00021 1.96665 A11 1.91708 -0.00002 -0.00012 -0.00046 -0.00058 1.91650 A12 1.91574 -0.00001 -0.00031 0.00008 -0.00023 1.91551 A13 1.88768 0.00003 0.00002 0.00040 0.00042 1.88810 A14 1.91261 0.00002 0.00016 0.00013 0.00029 1.91290 A15 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A16 1.96644 -0.00004 0.00097 -0.00076 0.00021 1.96665 A17 1.88768 0.00003 0.00002 0.00040 0.00042 1.88810 A18 1.91261 0.00002 0.00016 0.00013 0.00029 1.91290 A19 1.91708 -0.00002 -0.00012 -0.00046 -0.00058 1.91650 A20 1.91574 -0.00001 -0.00031 0.00008 -0.00023 1.91551 A21 1.86114 0.00002 -0.00082 0.00069 -0.00013 1.86101 A22 2.18652 0.00000 0.00040 -0.00029 0.00011 2.18663 A23 2.07581 0.00011 -0.00045 0.00066 0.00021 2.07602 A24 2.02075 -0.00011 0.00006 -0.00035 -0.00029 2.02046 D1 -0.01545 0.00003 0.00105 0.00111 0.00216 -0.01329 D2 -3.14042 0.00000 0.00073 -0.00086 -0.00012 -3.14054 D3 3.13142 0.00003 0.00036 0.00230 0.00265 3.13407 D4 0.00646 0.00001 0.00004 0.00033 0.00037 0.00683 D5 0.01545 -0.00003 -0.00105 -0.00111 -0.00216 0.01329 D6 3.14042 0.00000 -0.00073 0.00086 0.00012 3.14054 D7 -3.13142 -0.00003 -0.00036 -0.00230 -0.00265 -3.13407 D8 -0.00646 -0.00001 -0.00004 -0.00033 -0.00037 -0.00683 D9 2.05094 0.00005 0.00570 0.00631 0.01201 2.06295 D10 -2.12660 0.00004 0.00629 0.00599 0.01228 -2.11432 D11 -0.08563 0.00006 0.00505 0.00661 0.01166 -0.07398 D12 -1.07449 0.00002 0.00539 0.00439 0.00978 -1.06471 D13 1.03115 0.00002 0.00598 0.00408 0.01006 1.04121 D14 3.07212 0.00003 0.00474 0.00469 0.00943 3.08155 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01918 -0.00003 0.00049 -0.00079 -0.00030 -1.01948 D17 1.00326 0.00002 -0.00038 0.00032 -0.00006 1.00320 D18 1.01918 0.00003 -0.00049 0.00079 0.00030 1.01948 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11915 0.00005 -0.00088 0.00112 0.00024 -1.11891 D21 -1.00326 -0.00002 0.00038 -0.00032 0.00006 -1.00320 D22 1.11915 -0.00005 0.00088 -0.00112 -0.00024 1.11891 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -2.05094 -0.00005 -0.00570 -0.00631 -0.01201 -2.06295 D25 1.07449 -0.00002 -0.00539 -0.00439 -0.00978 1.06471 D26 2.12660 -0.00004 -0.00629 -0.00599 -0.01228 2.11432 D27 -1.03115 -0.00002 -0.00598 -0.00408 -0.01006 -1.04121 D28 0.08563 -0.00006 -0.00505 -0.00661 -0.01166 0.07398 D29 -3.07212 -0.00003 -0.00474 -0.00469 -0.00943 -3.08155 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016173 0.001800 NO RMS Displacement 0.006113 0.001200 NO Predicted change in Energy=-2.459745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997393 -0.219230 -0.123236 2 6 0 -2.997393 0.219230 0.123236 3 6 0 -1.879025 -0.447837 -0.164004 4 6 0 -0.556501 0.180539 -0.506780 5 6 0 0.556501 -0.180539 0.506781 6 6 0 1.879025 0.447837 0.164004 7 1 0 -3.030942 1.307207 0.116798 8 1 0 -3.923481 -0.292904 0.370587 9 1 0 3.030942 -1.307207 -0.116798 10 1 0 3.923481 0.292904 -0.370587 11 1 0 -0.233342 -0.151769 -1.504125 12 1 0 -0.666742 1.271775 -0.559597 13 1 0 0.233342 0.151769 1.504126 14 1 0 0.666742 -1.271775 0.559598 15 1 0 1.894695 1.539427 0.143417 16 1 0 -1.894695 -1.539427 -0.143416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.015851 0.000000 3 C 4.881945 1.333504 0.000000 4 C 3.596816 2.521185 1.503803 0.000000 5 C 2.521185 3.596816 2.540313 1.548049 0.000000 6 C 1.333504 4.881945 3.877211 2.540313 1.503803 7 H 6.223219 1.088513 2.118004 2.789460 3.903232 8 H 6.938860 1.086785 2.118865 3.511477 4.483459 9 H 1.088513 6.223219 4.984829 3.903232 2.789460 10 H 1.086785 6.938860 5.853243 4.483459 3.511477 11 H 3.514122 3.228921 2.142862 1.099799 2.160653 12 H 3.979874 2.646894 2.140839 1.098062 2.177774 13 H 3.228921 3.514122 2.757585 2.160653 1.099799 14 H 2.646894 3.979874 2.771895 2.177774 1.098062 15 H 2.092827 5.067135 4.276061 2.877099 2.209317 16 H 5.067135 2.092827 1.091897 2.209317 2.877099 6 7 8 9 10 6 C 0.000000 7 H 4.984829 0.000000 8 H 5.853243 1.849700 0.000000 9 H 2.118004 6.605767 7.044881 0.000000 10 H 2.118865 7.044881 7.903626 1.849700 0.000000 11 H 2.757585 3.547192 4.141448 3.730316 4.331491 12 H 2.771895 2.459311 3.730926 4.529910 4.697239 13 H 2.142862 3.730316 4.331491 3.547192 4.141448 14 H 2.140839 4.529910 4.697239 2.459311 3.730926 15 H 1.091897 4.931180 6.104114 3.076052 2.435978 16 H 4.276061 3.076052 2.435978 4.931180 6.104114 11 12 13 14 15 11 H 0.000000 12 H 1.762511 0.000000 13 H 3.059330 2.514660 0.000000 14 H 2.514660 3.082276 1.762511 0.000000 15 H 3.178534 2.669611 2.556799 3.095794 0.000000 16 H 2.556799 3.095794 3.178534 2.669611 4.890920 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997393 -0.219230 -0.123236 2 6 0 -2.997393 0.219230 0.123236 3 6 0 -1.879025 -0.447837 -0.164004 4 6 0 -0.556501 0.180539 -0.506780 5 6 0 0.556501 -0.180539 0.506780 6 6 0 1.879025 0.447837 0.164004 7 1 0 -3.030942 1.307207 0.116798 8 1 0 -3.923481 -0.292904 0.370587 9 1 0 3.030942 -1.307207 -0.116798 10 1 0 3.923481 0.292904 -0.370587 11 1 0 -0.233342 -0.151769 -1.504125 12 1 0 -0.666742 1.271775 -0.559597 13 1 0 0.233342 0.151769 1.504125 14 1 0 0.666742 -1.271775 0.559597 15 1 0 1.894695 1.539427 0.143416 16 1 0 -1.894695 -1.539427 -0.143416 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2387661 1.3359745 1.3158201 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 211.5200099644 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\hd1311\Desktop\Y3physical computational lab\REACT_F B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 -0.000085 0.000106 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) = -234.611703745 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 -0.000029804 -0.000047007 0.000066016 2 6 0.000029804 0.000047007 -0.000066016 3 6 -0.000225553 -0.000129589 0.000045652 4 6 0.000178603 0.000190326 -0.000223994 5 6 -0.000178603 -0.000190326 0.000223994 6 6 0.000225553 0.000129589 -0.000045652 7 1 -0.000025085 0.000004342 0.000020932 8 1 -0.000043149 0.000005380 0.000020078 9 1 0.000025085 -0.000004342 -0.000020932 10 1 0.000043149 -0.000005380 -0.000020078 11 1 -0.000030934 -0.000014250 0.000053513 12 1 -0.000014360 -0.000051754 0.000060206 13 1 0.000030934 0.000014250 -0.000053513 14 1 0.000014360 0.000051754 -0.000060206 15 1 -0.000081541 -0.000015530 -0.000003793 16 1 0.000081541 0.000015530 0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225553 RMS 0.000094939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195336 RMS 0.000046404 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= -3.69D-06 DEPred=-2.46D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.6582D-01 1.1465D-01 Trust test= 1.50D+00 RLast= 3.82D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00649 0.01704 0.01748 Eigenvalues --- 0.03142 0.03198 0.03198 0.03295 0.04027 Eigenvalues --- 0.04029 0.05333 0.05392 0.09194 0.09337 Eigenvalues --- 0.12843 0.12903 0.15974 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16172 0.21762 0.21943 Eigenvalues --- 0.22000 0.22074 0.27489 0.31469 0.32536 Eigenvalues --- 0.35114 0.35338 0.35427 0.35455 0.36367 Eigenvalues --- 0.36416 0.36647 0.36706 0.36808 0.37813 Eigenvalues --- 0.62894 0.68553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.25944490D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50647 -0.45788 -0.15779 0.10921 Iteration 1 RMS(Cart)= 0.00308747 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R2 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R3 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R4 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R5 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R6 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R7 2.84178 0.00020 0.00062 0.00013 0.00075 2.84252 R8 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R9 2.92539 0.00009 0.00005 0.00010 0.00015 2.92554 R10 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R11 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07485 R12 2.84178 0.00020 0.00062 0.00013 0.00075 2.84252 R13 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R14 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07485 R15 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 A1 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12321 A2 2.12699 0.00002 -0.00008 0.00014 0.00006 2.12704 A3 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 A4 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12321 A5 2.12699 0.00002 -0.00008 0.00014 0.00006 2.12704 A6 2.03319 -0.00004 -0.00026 -0.00001 -0.00027 2.03292 A7 2.18663 0.00000 0.00010 -0.00010 0.00000 2.18663 A8 2.07602 0.00008 0.00049 0.00012 0.00061 2.07663 A9 2.02046 -0.00008 -0.00058 -0.00004 -0.00061 2.01984 A10 1.96665 -0.00001 -0.00005 -0.00010 -0.00015 1.96650 A11 1.91650 -0.00001 -0.00020 -0.00022 -0.00042 1.91609 A12 1.91551 -0.00001 -0.00027 0.00006 -0.00020 1.91531 A13 1.88810 0.00000 0.00009 0.00007 0.00016 1.88826 A14 1.91290 0.00000 0.00013 -0.00004 0.00010 1.91300 A15 1.86101 0.00003 0.00032 0.00025 0.00056 1.86157 A16 1.96665 -0.00001 -0.00005 -0.00010 -0.00015 1.96650 A17 1.88810 0.00000 0.00009 0.00007 0.00016 1.88826 A18 1.91290 0.00000 0.00013 -0.00004 0.00010 1.91300 A19 1.91650 -0.00001 -0.00020 -0.00022 -0.00042 1.91609 A20 1.91551 -0.00001 -0.00027 0.00006 -0.00020 1.91531 A21 1.86101 0.00003 0.00032 0.00025 0.00056 1.86157 A22 2.18663 0.00000 0.00010 -0.00010 0.00000 2.18663 A23 2.07602 0.00008 0.00049 0.00012 0.00061 2.07663 A24 2.02046 -0.00008 -0.00058 -0.00004 -0.00061 2.01984 D1 -0.01329 0.00001 0.00095 -0.00019 0.00076 -0.01253 D2 -3.14054 0.00002 0.00007 0.00074 0.00081 -3.13972 D3 3.13407 -0.00002 0.00084 -0.00100 -0.00016 3.13392 D4 0.00683 -0.00001 -0.00003 -0.00007 -0.00011 0.00672 D5 0.01329 -0.00001 -0.00095 0.00019 -0.00076 0.01253 D6 3.14054 -0.00002 -0.00007 -0.00074 -0.00081 3.13972 D7 -3.13407 0.00002 -0.00084 0.00100 0.00016 -3.13392 D8 -0.00683 0.00001 0.00003 0.00007 0.00011 -0.00672 D9 2.06295 0.00001 0.00523 0.00050 0.00573 2.06867 D10 -2.11432 0.00000 0.00517 0.00036 0.00553 -2.10879 D11 -0.07398 0.00002 0.00528 0.00057 0.00585 -0.06813 D12 -1.06471 0.00002 0.00436 0.00140 0.00577 -1.05894 D13 1.04121 0.00001 0.00431 0.00126 0.00557 1.04678 D14 3.08155 0.00003 0.00442 0.00147 0.00589 3.08744 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01948 -0.00002 -0.00022 -0.00030 -0.00052 -1.02000 D17 1.00320 0.00002 0.00028 0.00001 0.00030 1.00350 D18 1.01948 0.00002 0.00022 0.00030 0.00052 1.02000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11891 0.00003 0.00050 0.00031 0.00081 -1.11810 D21 -1.00320 -0.00002 -0.00028 -0.00001 -0.00030 -1.00350 D22 1.11891 -0.00003 -0.00050 -0.00031 -0.00081 1.11810 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -2.06295 -0.00001 -0.00523 -0.00050 -0.00573 -2.06867 D25 1.06471 -0.00002 -0.00436 -0.00140 -0.00577 1.05894 D26 2.11432 0.00000 -0.00517 -0.00036 -0.00553 2.10879 D27 -1.04121 -0.00001 -0.00431 -0.00126 -0.00557 -1.04678 D28 0.07398 -0.00002 -0.00528 -0.00057 -0.00585 0.06813 D29 -3.08155 -0.00003 -0.00442 -0.00147 -0.00589 -3.08744 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008168 0.001800 NO RMS Displacement 0.003087 0.001200 NO Predicted change in Energy=-7.556472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999043 -0.219450 -0.121901 2 6 0 -2.999043 0.219450 0.121901 3 6 0 -1.879643 -0.447153 -0.162447 4 6 0 -0.557120 0.181929 -0.505663 5 6 0 0.557120 -0.181929 0.505664 6 6 0 1.879643 0.447153 0.162447 7 1 0 -3.033828 1.307367 0.113276 8 1 0 -3.924858 -0.293017 0.369851 9 1 0 3.033828 -1.307367 -0.113276 10 1 0 3.924858 0.293017 -0.369851 11 1 0 -0.235728 -0.148464 -1.504128 12 1 0 -0.667387 1.273204 -0.555556 13 1 0 0.235728 0.148464 1.504128 14 1 0 0.667387 -1.273204 0.555556 15 1 0 1.893476 1.538680 0.139094 16 1 0 -1.893476 -1.538680 -0.139094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.019063 0.000000 3 C 4.884166 1.333518 0.000000 4 C 3.599261 2.521554 1.504197 0.000000 5 C 2.521554 3.599261 2.540577 1.548130 0.000000 6 C 1.333518 4.884166 3.877831 2.540577 1.504197 7 H 6.227521 1.088508 2.118138 2.789942 3.907286 8 H 6.941732 1.086846 2.118963 3.511945 4.485411 9 H 1.088508 6.227521 4.988445 3.907286 2.789942 10 H 1.086846 6.941732 5.855177 4.485411 3.511945 11 H 3.518428 3.227266 2.142844 1.099720 2.160785 12 H 3.982309 2.646879 2.140964 1.097966 2.177847 13 H 3.227266 3.518428 2.758084 2.160785 1.099720 14 H 2.646879 3.982309 2.772229 2.177847 1.097966 15 H 2.093184 5.067288 4.274446 2.874353 2.209234 16 H 5.067288 2.093184 1.091865 2.209234 2.874353 6 7 8 9 10 6 C 0.000000 7 H 4.988445 0.000000 8 H 5.855177 1.849593 0.000000 9 H 2.118138 6.610947 7.048804 0.000000 10 H 2.118963 7.048804 7.906240 1.849593 0.000000 11 H 2.758084 3.544687 4.140335 3.737315 4.334970 12 H 2.772229 2.459379 3.731025 4.533647 4.699358 13 H 2.142844 3.737315 4.334970 3.544687 4.140335 14 H 2.140964 4.533647 4.699358 2.459379 3.731025 15 H 1.091865 4.932798 6.104209 3.076374 2.436640 16 H 4.274446 3.076374 2.436640 4.932798 6.104209 11 12 13 14 15 11 H 0.000000 12 H 1.762742 0.000000 13 H 3.059418 2.514549 0.000000 14 H 2.514549 3.082270 1.762742 0.000000 15 H 3.174924 2.666652 2.558153 3.095711 0.000000 16 H 2.558153 3.095711 3.174924 2.666652 4.887590 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999043 -0.219450 -0.121901 2 6 0 -2.999043 0.219450 0.121901 3 6 0 -1.879643 -0.447153 -0.162447 4 6 0 -0.557120 0.181929 -0.505664 5 6 0 0.557120 -0.181929 0.505664 6 6 0 1.879643 0.447153 0.162447 7 1 0 -3.033828 1.307367 0.113276 8 1 0 -3.924858 -0.293017 0.369851 9 1 0 3.033828 -1.307367 -0.113276 10 1 0 3.924858 0.293017 -0.369851 11 1 0 -0.235728 -0.148464 -1.504128 12 1 0 -0.667387 1.273204 -0.555556 13 1 0 0.235728 0.148464 1.504128 14 1 0 0.667387 -1.273204 0.555556 15 1 0 1.893476 1.538680 0.139094 16 1 0 -1.893476 -1.538680 -0.139094 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2703016 1.3349355 1.3145582 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 211.4890332032 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\hd1311\Desktop\Y3physical computational lab\REACT_F B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000005 0.000056 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) = -234.611704604 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 -0.000013808 0.000014498 -0.000005238 2 6 0.000013808 -0.000014498 0.000005238 3 6 -0.000018817 0.000006479 0.000026376 4 6 0.000013005 0.000015495 -0.000036068 5 6 -0.000013005 -0.000015495 0.000036068 6 6 0.000018817 -0.000006479 -0.000026376 7 1 -0.000002806 0.000004999 -0.000005581 8 1 -0.000009218 0.000006286 -0.000010727 9 1 0.000002806 -0.000004999 0.000005581 10 1 0.000009218 -0.000006286 0.000010727 11 1 0.000009114 0.000004245 0.000002290 12 1 -0.000001052 -0.000003790 0.000008966 13 1 -0.000009114 -0.000004245 -0.000002290 14 1 0.000001052 0.000003790 -0.000008966 15 1 -0.000008155 0.000002236 0.000017252 16 1 0.000008155 -0.000002236 -0.000017252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036068 RMS 0.000013078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015555 RMS 0.000006355 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.59D-07 DEPred=-7.56D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00649 0.01705 0.01762 Eigenvalues --- 0.03141 0.03198 0.03198 0.03336 0.04029 Eigenvalues --- 0.04033 0.04847 0.05392 0.09210 0.09336 Eigenvalues --- 0.12841 0.12927 0.14645 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16094 0.21598 0.21944 Eigenvalues --- 0.22000 0.22057 0.27189 0.30237 0.31469 Eigenvalues --- 0.35056 0.35338 0.35419 0.35427 0.36367 Eigenvalues --- 0.36425 0.36647 0.36709 0.36808 0.37874 Eigenvalues --- 0.62894 0.68086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.47629890D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90052 0.20347 -0.13721 0.02918 0.00404 Iteration 1 RMS(Cart)= 0.00007869 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 4.78D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R2 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R3 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R4 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R5 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R6 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R7 2.84252 0.00001 0.00005 0.00002 0.00007 2.84259 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R9 2.92554 0.00000 0.00003 0.00000 0.00003 2.92558 R10 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R11 2.07485 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R12 2.84252 0.00001 0.00005 0.00002 0.00007 2.84259 R13 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R14 2.07485 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R15 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 A1 2.12321 0.00000 0.00004 -0.00006 -0.00003 2.12319 A2 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A3 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A4 2.12321 0.00000 0.00004 -0.00006 -0.00003 2.12319 A5 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A6 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A7 2.18663 0.00000 -0.00003 0.00002 -0.00001 2.18663 A8 2.07663 0.00001 0.00007 0.00001 0.00009 2.07672 A9 2.01984 -0.00001 -0.00005 -0.00003 -0.00008 2.01976 A10 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A11 1.91609 0.00001 0.00001 0.00007 0.00009 1.91617 A12 1.91531 0.00000 0.00001 -0.00003 -0.00003 1.91528 A13 1.88826 0.00000 0.00001 -0.00002 -0.00002 1.88824 A14 1.91300 0.00000 0.00000 -0.00002 -0.00002 1.91298 A15 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A16 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A17 1.88826 0.00000 0.00001 -0.00002 -0.00002 1.88824 A18 1.91300 0.00000 0.00000 -0.00002 -0.00002 1.91298 A19 1.91609 0.00001 0.00001 0.00007 0.00009 1.91617 A20 1.91531 0.00000 0.00001 -0.00003 -0.00003 1.91528 A21 1.86157 0.00000 0.00009 0.00000 0.00008 1.86166 A22 2.18663 0.00000 -0.00003 0.00002 -0.00001 2.18663 A23 2.07663 0.00001 0.00007 0.00001 0.00009 2.07672 A24 2.01984 -0.00001 -0.00005 -0.00003 -0.00008 2.01976 D1 -0.01253 0.00000 0.00001 -0.00005 -0.00004 -0.01257 D2 -3.13972 -0.00001 -0.00015 -0.00010 -0.00025 -3.13998 D3 3.13392 0.00001 0.00017 0.00004 0.00021 3.13413 D4 0.00672 0.00000 0.00001 -0.00001 0.00000 0.00672 D5 0.01253 0.00000 -0.00001 0.00005 0.00004 0.01257 D6 3.13972 0.00001 0.00015 0.00010 0.00025 3.13998 D7 -3.13392 -0.00001 -0.00017 -0.00004 -0.00021 -3.13413 D8 -0.00672 0.00000 -0.00001 0.00001 0.00000 -0.00672 D9 2.06867 0.00000 -0.00011 0.00004 -0.00006 2.06861 D10 -2.10879 0.00000 -0.00016 0.00007 -0.00009 -2.10888 D11 -0.06813 0.00001 -0.00004 0.00009 0.00005 -0.06808 D12 -1.05894 0.00000 -0.00026 0.00000 -0.00027 -1.05921 D13 1.04678 -0.00001 -0.00031 0.00002 -0.00029 1.04649 D14 3.08744 0.00000 -0.00020 0.00004 -0.00016 3.08729 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02000 0.00000 -0.00005 0.00008 0.00003 -1.01997 D17 1.00350 0.00001 0.00006 0.00006 0.00011 1.00361 D18 1.02000 0.00000 0.00005 -0.00008 -0.00003 1.01997 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11801 D21 -1.00350 -0.00001 -0.00006 -0.00006 -0.00011 -1.00361 D22 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11801 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -2.06867 0.00000 0.00011 -0.00004 0.00006 -2.06861 D25 1.05894 0.00000 0.00026 0.00000 0.00027 1.05921 D26 2.10879 0.00000 0.00016 -0.00007 0.00009 2.10888 D27 -1.04678 0.00001 0.00031 -0.00002 0.00029 -1.04649 D28 0.06813 -0.00001 0.00004 -0.00009 -0.00005 0.06808 D29 -3.08744 0.00000 0.00020 -0.00004 0.00016 -3.08729 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.571768D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3335 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0885 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0868 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5042 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0919 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5481 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,12) 1.098 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5042 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0997 -DE/DX = 0.0 ! ! R14 R(5,14) 1.098 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0919 -DE/DX = 0.0 ! ! A1 A(6,1,9) 121.6512 -DE/DX = 0.0 ! ! A2 A(6,1,10) 121.8706 -DE/DX = 0.0 ! ! A3 A(9,1,10) 116.4776 -DE/DX = 0.0 ! ! A4 A(3,2,7) 121.6512 -DE/DX = 0.0 ! ! A5 A(3,2,8) 121.8706 -DE/DX = 0.0 ! ! A6 A(7,2,8) 116.4776 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2849 -DE/DX = 0.0 ! ! A8 A(2,3,16) 118.9819 -DE/DX = 0.0 ! ! A9 A(4,3,16) 115.7285 -DE/DX = 0.0 ! ! A10 A(3,4,5) 112.672 -DE/DX = 0.0 ! ! A11 A(3,4,11) 109.7836 -DE/DX = 0.0 ! ! A12 A(3,4,12) 109.7392 -DE/DX = 0.0 ! ! A13 A(5,4,11) 108.1892 -DE/DX = 0.0 ! ! A14 A(5,4,12) 109.6069 -DE/DX = 0.0 ! ! A15 A(11,4,12) 106.6603 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.672 -DE/DX = 0.0 ! ! A17 A(4,5,13) 108.1892 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.6069 -DE/DX = 0.0 ! ! A19 A(6,5,13) 109.7836 -DE/DX = 0.0 ! ! A20 A(6,5,14) 109.7392 -DE/DX = 0.0 ! ! A21 A(13,5,14) 106.6603 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.2849 -DE/DX = 0.0 ! ! A23 A(1,6,15) 118.9819 -DE/DX = 0.0 ! ! A24 A(5,6,15) 115.7285 -DE/DX = 0.0 ! ! D1 D(9,1,6,5) -0.7177 -DE/DX = 0.0 ! ! D2 D(9,1,6,15) -179.893 -DE/DX = 0.0 ! ! D3 D(10,1,6,5) 179.5602 -DE/DX = 0.0 ! ! D4 D(10,1,6,15) 0.3848 -DE/DX = 0.0 ! ! D5 D(7,2,3,4) 0.7177 -DE/DX = 0.0 ! ! D6 D(7,2,3,16) 179.893 -DE/DX = 0.0 ! ! D7 D(8,2,3,4) -179.5602 -DE/DX = 0.0 ! ! D8 D(8,2,3,16) -0.3848 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 118.5263 -DE/DX = 0.0 ! ! D10 D(2,3,4,11) -120.8247 -DE/DX = 0.0 ! ! D11 D(2,3,4,12) -3.9033 -DE/DX = 0.0 ! ! D12 D(16,3,4,5) -60.6729 -DE/DX = 0.0 ! ! D13 D(16,3,4,11) 59.9761 -DE/DX = 0.0 ! ! D14 D(16,3,4,12) 176.8975 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,13) -58.4418 -DE/DX = 0.0 ! ! D17 D(3,4,5,14) 57.4961 -DE/DX = 0.0 ! ! D18 D(11,4,5,6) 58.4418 -DE/DX = 0.0 ! ! D19 D(11,4,5,13) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,14) -64.0622 -DE/DX = 0.0 ! ! D21 D(12,4,5,6) -57.4961 -DE/DX = 0.0 ! ! D22 D(12,4,5,13) 64.0622 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 180.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -118.5263 -DE/DX = 0.0 ! ! D25 D(4,5,6,15) 60.6729 -DE/DX = 0.0 ! ! D26 D(13,5,6,1) 120.8247 -DE/DX = 0.0 ! ! D27 D(13,5,6,15) -59.9761 -DE/DX = 0.0 ! ! D28 D(14,5,6,1) 3.9033 -DE/DX = 0.0 ! ! D29 D(14,5,6,15) -176.8975 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999043 -0.219450 -0.121901 2 6 0 -2.999043 0.219450 0.121901 3 6 0 -1.879643 -0.447153 -0.162447 4 6 0 -0.557120 0.181929 -0.505663 5 6 0 0.557120 -0.181929 0.505664 6 6 0 1.879643 0.447153 0.162447 7 1 0 -3.033828 1.307367 0.113276 8 1 0 -3.924858 -0.293017 0.369851 9 1 0 3.033828 -1.307367 -0.113276 10 1 0 3.924858 0.293017 -0.369851 11 1 0 -0.235728 -0.148464 -1.504128 12 1 0 -0.667387 1.273204 -0.555556 13 1 0 0.235728 0.148464 1.504128 14 1 0 0.667387 -1.273204 0.555556 15 1 0 1.893476 1.538680 0.139094 16 1 0 -1.893476 -1.538680 -0.139094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.019063 0.000000 3 C 4.884166 1.333518 0.000000 4 C 3.599261 2.521554 1.504197 0.000000 5 C 2.521554 3.599261 2.540577 1.548130 0.000000 6 C 1.333518 4.884166 3.877831 2.540577 1.504197 7 H 6.227521 1.088508 2.118138 2.789942 3.907286 8 H 6.941732 1.086846 2.118963 3.511945 4.485411 9 H 1.088508 6.227521 4.988445 3.907286 2.789942 10 H 1.086846 6.941732 5.855177 4.485411 3.511945 11 H 3.518428 3.227266 2.142844 1.099720 2.160785 12 H 3.982309 2.646879 2.140964 1.097966 2.177847 13 H 3.227266 3.518428 2.758084 2.160785 1.099720 14 H 2.646879 3.982309 2.772229 2.177847 1.097966 15 H 2.093184 5.067288 4.274446 2.874353 2.209234 16 H 5.067288 2.093184 1.091865 2.209234 2.874353 6 7 8 9 10 6 C 0.000000 7 H 4.988445 0.000000 8 H 5.855177 1.849593 0.000000 9 H 2.118138 6.610947 7.048804 0.000000 10 H 2.118963 7.048804 7.906240 1.849593 0.000000 11 H 2.758084 3.544687 4.140335 3.737315 4.334970 12 H 2.772229 2.459379 3.731025 4.533647 4.699358 13 H 2.142844 3.737315 4.334970 3.544687 4.140335 14 H 2.140964 4.533647 4.699358 2.459379 3.731025 15 H 1.091865 4.932798 6.104209 3.076374 2.436640 16 H 4.274446 3.076374 2.436640 4.932798 6.104209 11 12 13 14 15 11 H 0.000000 12 H 1.762742 0.000000 13 H 3.059418 2.514549 0.000000 14 H 2.514549 3.082270 1.762742 0.000000 15 H 3.174924 2.666652 2.558153 3.095711 0.000000 16 H 2.558153 3.095711 3.174924 2.666652 4.887590 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999043 -0.219450 -0.121901 2 6 0 -2.999043 0.219450 0.121901 3 6 0 -1.879643 -0.447153 -0.162447 4 6 0 -0.557120 0.181929 -0.505664 5 6 0 0.557120 -0.181929 0.505664 6 6 0 1.879643 0.447153 0.162447 7 1 0 -3.033828 1.307367 0.113276 8 1 0 -3.924858 -0.293017 0.369851 9 1 0 3.033828 -1.307367 -0.113276 10 1 0 3.924858 0.293017 -0.369851 11 1 0 -0.235728 -0.148464 -1.504128 12 1 0 -0.667387 1.273204 -0.555556 13 1 0 0.235728 0.148464 1.504128 14 1 0 0.667387 -1.273204 0.555556 15 1 0 1.893476 1.538680 0.139094 16 1 0 -1.893476 -1.538680 -0.139094 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2703016 1.3349355 1.3145582 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37518 0.37744 0.48795 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68781 0.70381 Alpha virt. eigenvalues -- 0.74649 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99379 1.10445 Alpha virt. eigenvalues -- 1.17509 1.18922 1.30464 1.30975 1.33679 Alpha virt. eigenvalues -- 1.37829 1.47344 1.48763 1.60918 1.62160 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75444 1.85538 1.90205 Alpha virt. eigenvalues -- 1.91171 1.94120 1.98940 1.99923 2.01710 Alpha virt. eigenvalues -- 2.08911 2.13631 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35736 2.41819 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59882 2.61736 2.78446 2.78811 2.85131 Alpha virt. eigenvalues -- 2.93618 4.10563 4.12835 4.18607 4.32166 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007036 -0.000001 -0.000045 -0.001603 -0.032350 0.684995 2 C -0.000001 5.007036 0.684995 -0.032350 -0.001603 -0.000045 3 C -0.000045 0.684995 4.770379 0.388355 -0.041046 0.003961 4 C -0.001603 -0.032350 0.388355 5.054564 0.351926 -0.041046 5 C -0.032350 -0.001603 -0.041046 0.351926 5.054564 0.388355 6 C 0.684995 -0.000045 0.003961 -0.041046 0.388355 4.770379 7 H 0.000000 0.368722 -0.035273 -0.012411 0.000191 -0.000008 8 H 0.000000 0.365379 -0.024703 0.004904 -0.000103 0.000002 9 H 0.368722 0.000000 -0.000008 0.000191 -0.012411 -0.035273 10 H 0.365379 0.000000 0.000002 -0.000103 0.004904 -0.024703 11 H 0.001655 0.000825 -0.032382 0.363101 -0.044001 0.000500 12 H 0.000082 -0.006778 -0.037940 0.367798 -0.038447 -0.002064 13 H 0.000825 0.001655 0.000500 -0.044001 0.363101 -0.032382 14 H -0.006778 0.000082 -0.002064 -0.038447 0.367798 -0.037940 15 H -0.047489 0.000000 0.000030 -0.002103 -0.056888 0.367102 16 H 0.000000 -0.047489 0.367102 -0.056888 -0.002103 0.000030 7 8 9 10 11 12 1 C 0.000000 0.000000 0.368722 0.365379 0.001655 0.000082 2 C 0.368722 0.365379 0.000000 0.000000 0.000825 -0.006778 3 C -0.035273 -0.024703 -0.000008 0.000002 -0.032382 -0.037940 4 C -0.012411 0.004904 0.000191 -0.000103 0.363101 0.367798 5 C 0.000191 -0.000103 -0.012411 0.004904 -0.044001 -0.038447 6 C -0.000008 0.000002 -0.035273 -0.024703 0.000500 -0.002064 7 H 0.574895 -0.043775 0.000000 0.000000 0.000154 0.007092 8 H -0.043775 0.568442 0.000000 0.000000 -0.000207 0.000054 9 H 0.000000 0.000000 0.574895 -0.043775 0.000066 0.000020 10 H 0.000000 0.000000 -0.043775 0.568442 -0.000051 0.000005 11 H 0.000154 -0.000207 0.000066 -0.000051 0.596270 -0.035492 12 H 0.007092 0.000054 0.000020 0.000005 -0.035492 0.597702 13 H 0.000066 -0.000051 0.000154 -0.000207 0.006300 -0.004591 14 H 0.000020 0.000005 0.007092 0.000054 -0.004591 0.005352 15 H 0.000000 0.000000 0.006120 -0.008200 -0.000168 0.004039 16 H 0.006120 -0.008200 0.000000 0.000000 -0.001959 0.005400 13 14 15 16 1 C 0.000825 -0.006778 -0.047489 0.000000 2 C 0.001655 0.000082 0.000000 -0.047489 3 C 0.000500 -0.002064 0.000030 0.367102 4 C -0.044001 -0.038447 -0.002103 -0.056888 5 C 0.363101 0.367798 -0.056888 -0.002103 6 C -0.032382 -0.037940 0.367102 0.000030 7 H 0.000066 0.000020 0.000000 0.006120 8 H -0.000051 0.000005 0.000000 -0.008200 9 H 0.000154 0.007092 0.006120 0.000000 10 H -0.000207 0.000054 -0.008200 0.000000 11 H 0.006300 -0.004591 -0.000168 -0.001959 12 H -0.004591 0.005352 0.004039 0.005400 13 H 0.596270 -0.035492 -0.001959 -0.000168 14 H -0.035492 0.597702 0.005400 0.004039 15 H -0.001959 0.005400 0.610135 0.000006 16 H -0.000168 0.004039 0.000006 0.610135 Mulliken charges: 1 1 C -0.340429 2 C -0.340429 3 C -0.041864 4 C -0.301888 5 C -0.301888 6 C -0.041864 7 H 0.134207 8 H 0.138253 9 H 0.134207 10 H 0.138253 11 H 0.149979 12 H 0.137766 13 H 0.149979 14 H 0.137766 15 H 0.123976 16 H 0.123976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067969 2 C -0.067969 3 C 0.082112 4 C -0.014142 5 C -0.014142 6 C 0.082112 Electronic spatial extent (au): = 926.1734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3704 YY= -35.7654 ZZ= -40.5824 XY= 0.0906 XZ= -1.1405 YZ= 0.1428 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1310 YY= 2.4740 ZZ= -2.3430 XY= 0.0906 XZ= -1.1405 YZ= 0.1428 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= -1037.7211 YYYY= -100.2047 ZZZZ= -84.1717 XXXY= 7.7165 XXXZ= -29.8260 YYYX= -0.1836 YYYZ= 0.9489 ZZZX= -2.5953 ZZZY= 1.9169 XXYY= -187.2018 XXZZ= -216.0720 YYZZ= -33.3642 XXYZ= -1.5031 YYXZ= -1.1342 ZZXY= 0.5742 N-N= 2.114890332032D+02 E-N=-9.649447213620D+02 KE= 2.322230938529D+02 Symmetry AG KE= 1.176805954863D+02 Symmetry AU KE= 1.145424983666D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H10|HD1311|04-Fe b-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,2.9990433198,-0.2194499318,-0.1219006838|C,-2.9990433263,0.2194 499409,0.1219008033|C,-1.8796431663,-0.447152597,-0.1624471963|C,-0.55 71200334,0.1819294634,-0.505663462|C,0.5571200268,-0.1819294543,0.5056 635816|C,1.8796431597,0.4471526061,0.1624473158|H,-3.0338280534,1.3073 674665,0.1132757274|H,-3.924858075,-0.2930167052,0.3698507242|H,3.0338 280469,-1.3073674573,-0.1132756078|H,3.9248580685,0.2930167143,-0.3698 506046|H,-0.2357278139,-0.1484638891,-1.504127989|H,-0.667386857,1.273 2042241,-0.5555558844|H,0.2357278074,0.1484638983,1.5041281086|H,0.667 3868504,-1.273204215,0.555556004|H,1.893475783,1.5386799752,0.13909436 38|H,-1.8934757895,-1.5386799661,-0.1390942442||Version=EM64W-G09RevD. 01|State=1-AG|HF=-234.6117046|RMSD=7.875e-009|RMSF=1.308e-005|Dipole=0 .,0.,0.|Quadrupole=-0.0973833,1.8393326,-1.7419493,0.0673596,-0.84794, 0.1062055|PG=CI [X(C6H10)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 04 16:40:56 2014.