Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\app\Anti1 B3YLP\Anti_1_B3YLP .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; ------------ Anti_2_B3YLP ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55814 -0.30857 0.53964 C -0.55814 -0.30857 -0.53964 H 0.4516 0.57537 1.15729 H 0.42553 -1.17686 1.17969 H -0.42553 -1.17686 -1.17969 H -0.4516 0.57537 -1.15729 C -1.92962 -0.34698 0.08801 C -2.82104 0.61754 0.0025 H -2.15689 -1.23503 0.65346 H -3.77984 0.54676 0.47979 H -2.62999 1.51783 -0.55224 C 1.92962 -0.34698 -0.08801 C 2.82104 0.61754 -0.0025 H 2.15689 -1.23503 -0.65346 H 3.77984 0.54676 -0.47979 H 2.62999 1.51783 0.55224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 estimate D2E/DX2 ! ! R2 R(1,3) 1.0836 estimate D2E/DX2 ! ! R3 R(1,4) 1.0868 estimate D2E/DX2 ! ! R4 R(1,12) 1.5088 estimate D2E/DX2 ! ! R5 R(2,5) 1.0868 estimate D2E/DX2 ! ! R6 R(2,6) 1.0836 estimate D2E/DX2 ! ! R7 R(2,7) 1.5088 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.077 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.077 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.9966 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7614 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.367 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.7007 estimate D2E/DX2 ! ! A5 A(3,1,12) 110.32 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.6073 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.7614 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.9966 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.367 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.7007 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.6073 estimate D2E/DX2 ! ! A12 A(6,2,7) 110.32 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.7489 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.5438 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6988 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8563 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.809 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3343 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.7489 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.5438 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6988 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8563 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.809 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3343 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 177.915 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 60.7509 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -61.1909 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -64.9209 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 177.915 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 55.9732 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 55.9732 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -61.1909 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 176.8672 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 115.0858 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -63.8484 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -6.0863 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 174.9796 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -124.5169 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 56.549 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 115.0858 estimate D2E/DX2 ! ! D17 D(1,2,7,9) -63.8484 estimate D2E/DX2 ! ! D18 D(5,2,7,8) -124.5169 estimate D2E/DX2 ! ! D19 D(5,2,7,9) 56.549 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -6.0863 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 174.9796 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -179.1325 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 1.0947 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.2396 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9876 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.1325 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 1.0947 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.2396 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9876 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558143 -0.308571 0.539644 2 6 0 -0.558143 -0.308571 -0.539644 3 1 0 0.451600 0.575374 1.157294 4 1 0 0.425529 -1.176863 1.179690 5 1 0 -0.425529 -1.176863 -1.179690 6 1 0 -0.451600 0.575374 -1.157294 7 6 0 -1.929622 -0.346979 0.088011 8 6 0 -2.821040 0.617537 0.002496 9 1 0 -2.156885 -1.235026 0.653463 10 1 0 -3.779842 0.546762 0.479793 11 1 0 -2.629985 1.517829 -0.552240 12 6 0 1.929622 -0.346979 -0.088011 13 6 0 2.821040 0.617537 -0.002496 14 1 0 2.156885 -1.235026 -0.653463 15 1 0 3.779842 0.546762 -0.479793 16 1 0 2.629985 1.517829 0.552240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552727 0.000000 3 H 1.083606 2.163456 0.000000 4 H 1.086820 2.162789 1.752575 0.000000 5 H 2.162789 1.086820 3.049785 2.508182 0.000000 6 H 2.163456 1.083606 2.484570 3.049785 1.752575 7 C 2.528720 1.508768 2.768451 2.725291 2.134964 8 C 3.544726 2.504455 3.470664 3.891769 3.218060 9 H 2.871002 2.199500 3.214901 2.636126 2.522187 10 H 4.421911 3.485712 4.285432 4.598466 4.120217 11 H 3.833029 2.761960 3.647862 4.426863 3.537610 12 C 1.508768 2.528720 2.141511 2.134964 2.725291 13 C 2.504455 3.544726 2.638397 3.218060 3.891769 14 H 2.199500 2.871002 3.076425 2.522187 2.636126 15 H 3.485712 4.421911 3.709188 4.120217 4.598466 16 H 2.761960 3.833029 2.449423 3.537610 4.426863 6 7 8 9 10 6 H 0.000000 7 C 2.141511 0.000000 8 C 2.638397 1.316141 0.000000 9 H 3.076425 1.077039 2.072884 0.000000 10 H 3.709188 2.091789 1.073370 2.416386 0.000000 11 H 2.449423 2.092352 1.074597 3.042327 1.824893 12 C 2.768451 3.863257 4.848430 4.247111 5.806820 13 C 3.470664 4.848430 5.642082 5.351823 6.618856 14 H 3.214901 4.247111 5.351823 4.507402 6.301093 15 H 4.285432 5.806820 6.618856 6.301093 7.620344 16 H 3.647862 4.948034 5.552155 5.522915 6.483372 11 12 13 14 15 11 H 0.000000 12 C 4.948034 0.000000 13 C 5.552155 1.316141 0.000000 14 H 5.522915 1.077039 2.072884 0.000000 15 H 6.483372 2.091789 1.073370 2.416386 0.000000 16 H 5.374678 2.092352 1.074597 3.042327 1.824893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550178 0.547763 -0.308571 2 6 0 -0.550178 -0.547763 -0.308571 3 1 0 1.165686 0.429474 0.575374 4 1 0 1.187582 0.402981 -1.176863 5 1 0 -1.187582 -0.402981 -1.176863 6 1 0 -1.165686 -0.429474 0.575374 7 6 0 0.051240 -1.930949 -0.346979 8 6 0 -0.051240 -2.820576 0.617537 9 1 0 0.612260 -2.168941 -1.235026 10 1 0 0.407707 -3.788296 0.546762 11 1 0 -0.602236 -2.618989 1.517829 12 6 0 -0.051240 1.930949 -0.346979 13 6 0 0.051240 2.820576 0.617537 14 1 0 -0.612260 2.168941 -1.235026 15 1 0 -0.407707 3.788296 0.546762 16 1 0 0.602236 2.618989 1.517829 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120073 1.4222004 1.3776489 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2974531008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.45D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -234.609624239 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18348 -10.18330 -10.18221 -10.18221 -10.17002 Alpha occ. eigenvalues -- -10.17002 -0.81010 -0.77109 -0.71182 -0.63125 Alpha occ. eigenvalues -- -0.55630 -0.55209 -0.47902 -0.45850 -0.42941 Alpha occ. eigenvalues -- -0.42891 -0.39024 -0.36738 -0.35985 -0.34212 Alpha occ. eigenvalues -- -0.32620 -0.26248 -0.24659 Alpha virt. eigenvalues -- 0.02367 0.03337 0.10820 0.12825 0.13291 Alpha virt. eigenvalues -- 0.13552 0.15748 0.17736 0.18482 0.18778 Alpha virt. eigenvalues -- 0.20222 0.20821 0.24219 0.29815 0.31305 Alpha virt. eigenvalues -- 0.37565 0.38435 0.49674 0.49832 0.52807 Alpha virt. eigenvalues -- 0.53600 0.54754 0.58156 0.60574 0.60893 Alpha virt. eigenvalues -- 0.65547 0.67533 0.68164 0.69678 0.70082 Alpha virt. eigenvalues -- 0.71823 0.75196 0.83732 0.85549 0.86372 Alpha virt. eigenvalues -- 0.87382 0.89743 0.91389 0.91705 0.94663 Alpha virt. eigenvalues -- 0.95491 0.95775 0.97609 0.99516 1.12940 Alpha virt. eigenvalues -- 1.14881 1.22225 1.24706 1.28756 1.36331 Alpha virt. eigenvalues -- 1.44214 1.49036 1.51625 1.53306 1.61912 Alpha virt. eigenvalues -- 1.68798 1.70918 1.80799 1.84762 1.87864 Alpha virt. eigenvalues -- 1.93883 1.94140 1.99598 2.00546 2.06588 Alpha virt. eigenvalues -- 2.07561 2.15965 2.20109 2.25803 2.26966 Alpha virt. eigenvalues -- 2.35792 2.37527 2.45601 2.46311 2.52428 Alpha virt. eigenvalues -- 2.61382 2.63997 2.76570 2.82410 2.88649 Alpha virt. eigenvalues -- 2.94196 4.11626 4.14655 4.18995 4.33672 Alpha virt. eigenvalues -- 4.39743 4.51731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054226 0.354292 0.368013 0.366949 -0.045178 -0.036724 2 C 0.354292 5.054226 -0.036724 -0.045178 0.366949 0.368013 3 H 0.368013 -0.036724 0.584666 -0.035587 0.005924 -0.005132 4 H 0.366949 -0.045178 -0.035587 0.601690 -0.004243 0.005924 5 H -0.045178 0.366949 0.005924 -0.004243 0.601690 -0.035587 6 H -0.036724 0.368013 -0.005132 0.005924 -0.035587 0.584666 7 C -0.042864 0.386842 0.000634 -0.002547 -0.032928 -0.036412 8 C -0.002222 -0.033067 0.001836 0.000121 0.001346 -0.006836 9 H -0.001818 -0.057435 -0.000174 0.004258 -0.002204 0.005407 10 H -0.000112 0.005383 -0.000059 0.000006 -0.000233 0.000055 11 H 0.000209 -0.013383 0.000107 0.000025 0.000189 0.007002 12 C 0.386842 -0.042864 -0.036412 -0.032928 -0.002547 0.000634 13 C -0.033067 -0.002222 -0.006836 0.001346 0.000121 0.001836 14 H -0.057435 -0.001818 0.005407 -0.002204 0.004258 -0.000174 15 H 0.005383 -0.000112 0.000055 -0.000233 0.000006 -0.000059 16 H -0.013383 0.000209 0.007002 0.000189 0.000025 0.000107 7 8 9 10 11 12 1 C -0.042864 -0.002222 -0.001818 -0.000112 0.000209 0.386842 2 C 0.386842 -0.033067 -0.057435 0.005383 -0.013383 -0.042864 3 H 0.000634 0.001836 -0.000174 -0.000059 0.000107 -0.036412 4 H -0.002547 0.000121 0.004258 0.000006 0.000025 -0.032928 5 H -0.032928 0.001346 -0.002204 -0.000233 0.000189 -0.002547 6 H -0.036412 -0.006836 0.005407 0.000055 0.007002 0.000634 7 C 4.760152 0.698290 0.367922 -0.025272 -0.035302 0.004432 8 C 0.698290 4.990786 -0.048657 0.367081 0.370562 0.000010 9 H 0.367922 -0.048657 0.611811 -0.009080 0.006663 -0.000044 10 H -0.025272 0.367081 -0.009080 0.570708 -0.045682 0.000002 11 H -0.035302 0.370562 0.006663 -0.045682 0.574604 -0.000013 12 C 0.004432 0.000010 -0.000044 0.000002 -0.000013 4.760152 13 C 0.000010 0.000002 -0.000001 0.000000 -0.000002 0.698290 14 H -0.000044 -0.000001 0.000005 0.000000 0.000000 0.367922 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.025272 16 H -0.000013 -0.000002 0.000000 0.000000 0.000000 -0.035302 13 14 15 16 1 C -0.033067 -0.057435 0.005383 -0.013383 2 C -0.002222 -0.001818 -0.000112 0.000209 3 H -0.006836 0.005407 0.000055 0.007002 4 H 0.001346 -0.002204 -0.000233 0.000189 5 H 0.000121 0.004258 0.000006 0.000025 6 H 0.001836 -0.000174 -0.000059 0.000107 7 C 0.000010 -0.000044 0.000002 -0.000013 8 C 0.000002 -0.000001 0.000000 -0.000002 9 H -0.000001 0.000005 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000002 0.000000 0.000000 0.000000 12 C 0.698290 0.367922 -0.025272 -0.035302 13 C 4.990786 -0.048657 0.367081 0.370562 14 H -0.048657 0.611811 -0.009080 0.006663 15 H 0.367081 -0.009080 0.570708 -0.045682 16 H 0.370562 0.006663 -0.045682 0.574604 Mulliken charges: 1 1 C -0.303111 2 C -0.303111 3 H 0.147279 4 H 0.142413 5 H 0.142413 6 H 0.147279 7 C -0.042902 8 C -0.339251 9 H 0.123349 10 H 0.137203 11 H 0.135020 12 C -0.042902 13 C -0.339251 14 H 0.123349 15 H 0.137203 16 H 0.135020 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013418 2 C -0.013418 7 C 0.080447 8 C -0.067028 12 C 0.080447 13 C -0.067028 Electronic spatial extent (au): = 892.7783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2761 Tot= 0.2761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3451 YY= -38.5074 ZZ= -36.3507 XY= -1.4675 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2773 YY= -0.4397 ZZ= 1.7170 XY= -1.4675 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4741 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5388 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8171 XYZ= 4.0245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.4511 YYYY= -974.4278 ZZZZ= -123.4388 XXXY= -9.7858 XXXZ= 0.0000 YYYX= -41.4481 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -193.9891 XXZZ= -34.5862 YYZZ= -184.2670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8002 N-N= 2.132974531008D+02 E-N=-9.688001875274D+02 KE= 2.325008566948D+02 Symmetry A KE= 1.176045130221D+02 Symmetry B KE= 1.148963436726D+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 0.003567860 -0.000925268 -0.015157244 2 6 -0.003567860 -0.000925268 0.015157244 3 1 -0.000487665 0.006325197 0.005427473 4 1 -0.001410313 -0.006273230 0.005576005 5 1 0.001410313 -0.006273230 -0.005576005 6 1 0.000487665 0.006325197 -0.005427473 7 6 0.018016107 -0.006507046 -0.006830904 8 6 -0.008850822 0.007721289 -0.000010106 9 1 -0.002326272 -0.008257477 0.005621593 10 1 -0.009017437 -0.000427394 0.004437619 11 1 0.001824650 0.008343929 -0.005213733 12 6 -0.018016107 -0.006507046 0.006830904 13 6 0.008850822 0.007721289 0.000010106 14 1 0.002326272 -0.008257477 -0.005621593 15 1 0.009017437 -0.000427394 -0.004437619 16 1 -0.001824650 0.008343929 0.005213733 ------------------------------------------------------------------- Cartesian Forces: Max 0.018016107 RMS 0.007198167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022377573 RMS 0.005331519 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 0.00650 0.00650 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04204 Eigenvalues --- 0.04204 0.05448 0.05448 0.09097 0.09097 Eigenvalues --- 0.12678 0.12678 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27421 0.31475 0.31475 Eigenvalues --- 0.35183 0.35183 0.35562 0.35562 0.36354 Eigenvalues --- 0.36354 0.36655 0.36655 0.36807 0.36807 Eigenvalues --- 0.62903 0.62903 RFO step: Lambda=-4.26492743D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02485559 RMS(Int)= 0.00010471 Iteration 2 RMS(Cart)= 0.00016614 RMS(Int)= 0.00001763 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001763 ClnCor: largest displacement from symmetrization is 2.86D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93423 -0.00004 0.00000 -0.00015 -0.00015 2.93408 R2 2.04772 0.00830 0.00000 0.02307 0.02307 2.07079 R3 2.05379 0.00847 0.00000 0.02378 0.02378 2.07757 R4 2.85116 -0.00053 0.00000 -0.00167 -0.00167 2.84949 R5 2.05379 0.00847 0.00000 0.02378 0.02378 2.07757 R6 2.04772 0.00830 0.00000 0.02307 0.02307 2.07079 R7 2.85116 -0.00053 0.00000 -0.00167 -0.00167 2.84949 R8 2.48715 0.02238 0.00000 0.03534 0.03534 2.52248 R9 2.03531 0.01025 0.00000 0.02787 0.02787 2.06318 R10 2.02838 0.01006 0.00000 0.02701 0.02701 2.05538 R11 2.03069 0.01001 0.00000 0.02699 0.02699 2.05768 R12 2.48715 0.02238 0.00000 0.03534 0.03534 2.52248 R13 2.03531 0.01025 0.00000 0.02787 0.02787 2.06318 R14 2.02838 0.01006 0.00000 0.02701 0.02701 2.05538 R15 2.03069 0.01001 0.00000 0.02699 0.02699 2.05768 A1 1.90235 -0.00018 0.00000 0.00276 0.00274 1.90509 A2 1.89825 -0.00106 0.00000 -0.00497 -0.00499 1.89325 A3 1.94372 0.00294 0.00000 0.01589 0.01586 1.95958 A4 1.87973 -0.00011 0.00000 -0.00988 -0.00990 1.86984 A5 1.92545 -0.00119 0.00000 -0.00433 -0.00440 1.92105 A6 1.91301 -0.00051 0.00000 -0.00034 -0.00035 1.91266 A7 1.89825 -0.00106 0.00000 -0.00497 -0.00499 1.89325 A8 1.90235 -0.00018 0.00000 0.00276 0.00274 1.90509 A9 1.94372 0.00294 0.00000 0.01589 0.01586 1.95958 A10 1.87973 -0.00011 0.00000 -0.00988 -0.00990 1.86984 A11 1.91301 -0.00051 0.00000 -0.00034 -0.00035 1.91266 A12 1.92545 -0.00119 0.00000 -0.00433 -0.00440 1.92105 A13 2.17728 0.00163 0.00000 0.00727 0.00727 2.18455 A14 2.01662 -0.00054 0.00000 -0.00198 -0.00199 2.01463 A15 2.08914 -0.00109 0.00000 -0.00533 -0.00533 2.08381 A16 2.12679 0.00036 0.00000 0.00220 0.00220 2.12900 A17 2.12597 -0.00025 0.00000 -0.00152 -0.00152 2.12445 A18 2.03042 -0.00011 0.00000 -0.00069 -0.00069 2.02973 A19 2.17728 0.00163 0.00000 0.00727 0.00727 2.18455 A20 2.01662 -0.00054 0.00000 -0.00198 -0.00199 2.01463 A21 2.08914 -0.00109 0.00000 -0.00533 -0.00533 2.08381 A22 2.12679 0.00036 0.00000 0.00220 0.00220 2.12900 A23 2.12597 -0.00025 0.00000 -0.00152 -0.00152 2.12445 A24 2.03042 -0.00011 0.00000 -0.00069 -0.00069 2.02973 D1 3.10520 -0.00008 0.00000 -0.00023 -0.00020 3.10500 D2 1.06030 0.00074 0.00000 0.01284 0.01288 1.07318 D3 -1.06798 0.00044 0.00000 0.00608 0.00608 -1.06190 D4 -1.13308 -0.00090 0.00000 -0.01329 -0.01329 -1.14637 D5 3.10520 -0.00008 0.00000 -0.00023 -0.00020 3.10500 D6 0.97692 -0.00038 0.00000 -0.00698 -0.00700 0.96991 D7 0.97692 -0.00038 0.00000 -0.00698 -0.00700 0.96991 D8 -1.06798 0.00044 0.00000 0.00608 0.00608 -1.06190 D9 3.08692 0.00014 0.00000 -0.00067 -0.00072 3.08620 D10 2.00863 0.00032 0.00000 0.01175 0.01173 2.02036 D11 -1.11436 0.00038 0.00000 0.01429 0.01427 -1.10009 D12 -0.10623 -0.00061 0.00000 0.00057 0.00058 -0.10565 D13 3.05397 -0.00056 0.00000 0.00310 0.00312 3.05709 D14 -2.17323 0.00055 0.00000 0.01551 0.01552 -2.15771 D15 0.98697 0.00060 0.00000 0.01805 0.01805 1.00502 D16 2.00863 0.00032 0.00000 0.01175 0.01173 2.02036 D17 -1.11436 0.00038 0.00000 0.01429 0.01427 -1.10009 D18 -2.17323 0.00055 0.00000 0.01551 0.01552 -2.15771 D19 0.98697 0.00060 0.00000 0.01805 0.01805 1.00502 D20 -0.10623 -0.00061 0.00000 0.00057 0.00058 -0.10565 D21 3.05397 -0.00056 0.00000 0.00310 0.00312 3.05709 D22 -3.12645 0.00007 0.00000 0.00265 0.00265 -3.12380 D23 0.01911 0.00006 0.00000 0.00224 0.00224 0.02134 D24 -0.00418 0.00002 0.00000 0.00006 0.00007 -0.00412 D25 3.14138 0.00001 0.00000 -0.00035 -0.00035 3.14102 D26 -3.12645 0.00007 0.00000 0.00265 0.00265 -3.12380 D27 0.01911 0.00006 0.00000 0.00224 0.00224 0.02134 D28 -0.00418 0.00002 0.00000 0.00006 0.00007 -0.00412 D29 3.14138 0.00001 0.00000 -0.00035 -0.00035 3.14102 Item Value Threshold Converged? Maximum Force 0.022378 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.081034 0.001800 NO RMS Displacement 0.024864 0.001200 NO Predicted change in Energy=-2.159303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564996 -0.308931 0.532408 2 6 0 -0.564996 -0.308931 -0.532408 3 1 0 0.463744 0.580738 1.164107 4 1 0 0.430739 -1.185017 1.182897 5 1 0 -0.430739 -1.185017 -1.182897 6 1 0 -0.463744 0.580738 -1.164107 7 6 0 -1.937558 -0.347573 0.090724 8 6 0 -2.852159 0.620118 -0.003487 9 1 0 -2.162666 -1.242720 0.673850 10 1 0 -3.822724 0.544696 0.481615 11 1 0 -2.667569 1.528752 -0.574422 12 6 0 1.937558 -0.347573 -0.090724 13 6 0 2.852159 0.620118 0.003487 14 1 0 2.162666 -1.242720 -0.673850 15 1 0 3.822724 0.544696 -0.481615 16 1 0 2.667569 1.528752 0.574422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552648 0.000000 3 H 1.095813 2.174392 0.000000 4 H 1.099404 2.168246 1.766163 0.000000 5 H 2.168246 1.099404 3.070248 2.517763 0.000000 6 H 2.174392 1.095813 2.506156 3.070248 1.766163 7 C 2.541526 1.507884 2.789294 2.739158 2.143345 8 C 3.581517 2.524679 3.515685 3.929815 3.242344 9 H 2.886540 2.208975 3.234715 2.643523 2.539766 10 H 4.470273 3.517060 4.340611 4.644960 4.155486 11 H 3.879643 2.792787 3.704907 4.477972 3.569061 12 C 1.507884 2.541526 2.146739 2.143345 2.739158 13 C 2.524679 3.581517 2.655771 3.242344 3.929815 14 H 2.208975 2.886540 3.096679 2.539766 2.643523 15 H 3.517060 4.470273 3.740648 4.155486 4.644960 16 H 2.792787 3.879643 2.470487 3.569061 4.477972 6 7 8 9 10 6 H 0.000000 7 C 2.146739 0.000000 8 C 2.655771 1.334840 0.000000 9 H 3.096679 1.091786 2.098655 0.000000 10 H 3.740648 2.121978 1.087662 2.446957 0.000000 11 H 2.470487 2.120361 1.088878 3.081261 1.848774 12 C 2.789294 3.879361 4.887272 4.265876 5.857009 13 C 3.515685 4.887272 5.704323 5.391477 6.692411 14 H 3.234715 4.265876 5.391477 4.530430 6.352547 15 H 4.340611 5.857009 6.692411 6.352547 7.705886 16 H 3.704907 4.996174 5.623789 5.569750 6.565126 11 12 13 14 15 11 H 0.000000 12 C 4.996174 0.000000 13 C 5.623789 1.334840 0.000000 14 H 5.569750 1.091786 2.098655 0.000000 15 H 6.565126 2.121978 1.087662 2.446957 0.000000 16 H 5.457430 2.120361 1.088878 3.081261 1.848774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426105 0.648933 -0.309284 2 6 0 -0.426105 -0.648933 -0.309284 3 1 0 1.065787 0.659016 0.580384 4 1 0 1.090028 0.629779 -1.185371 5 1 0 -1.090028 -0.629779 -1.185371 6 1 0 -1.065787 -0.659016 0.580384 7 6 0 0.426105 -1.892299 -0.347927 8 6 0 0.492292 -2.809355 0.619764 9 1 0 1.039480 -2.012630 -1.243074 10 1 0 1.138702 -3.680833 0.544342 11 1 0 -0.102037 -2.726807 1.528398 12 6 0 -0.426105 1.892299 -0.347927 13 6 0 -0.492292 2.809355 0.619764 14 1 0 -1.039480 2.012630 -1.243074 15 1 0 -1.138702 3.680833 0.544342 16 1 0 0.102037 2.726807 1.528398 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3444585 1.3975038 1.3534966 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6216195303 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\sl4911\Year 3\Phy Comp\Part 1\app\Anti1 B3YLP\Anti_1_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995322 0.000000 0.000000 -0.096609 Ang= -11.09 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.611703498 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 0.000974205 0.000338171 -0.003475005 2 6 -0.000974205 0.000338171 0.003475005 3 1 -0.000124289 0.000092695 0.000635450 4 1 -0.000046208 -0.000165658 0.000753924 5 1 0.000046208 -0.000165658 -0.000753924 6 1 0.000124289 0.000092695 -0.000635450 7 6 0.001176236 0.001128222 -0.001209750 8 6 0.000301142 -0.001059760 0.000282450 9 1 -0.000599998 0.000334085 0.000323084 10 1 0.000488048 -0.000311513 -0.000234738 11 1 0.000294653 -0.000356242 0.000115108 12 6 -0.001176236 0.001128222 0.001209750 13 6 -0.000301142 -0.001059760 -0.000282450 14 1 0.000599998 0.000334085 -0.000323084 15 1 -0.000488048 -0.000311513 0.000234738 16 1 -0.000294653 -0.000356242 -0.000115108 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475005 RMS 0.000930315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006469 RMS 0.000582409 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= -2.08D-03 DEPred=-2.16D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3582D-01 Trust test= 9.63D-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 0.00650 0.01714 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04086 Eigenvalues --- 0.04090 0.05355 0.05416 0.09244 0.09255 Eigenvalues --- 0.12786 0.12788 0.15917 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21846 0.21955 Eigenvalues --- 0.22001 0.22003 0.27314 0.30894 0.31475 Eigenvalues --- 0.34774 0.35183 0.35458 0.35562 0.36354 Eigenvalues --- 0.36355 0.36655 0.36705 0.36807 0.37738 Eigenvalues --- 0.62903 0.67211 RFO step: Lambda=-1.04876383D-04 EMin= 2.29996364D-03 Quartic linear search produced a step of -0.01677. Iteration 1 RMS(Cart)= 0.01574412 RMS(Int)= 0.00008831 Iteration 2 RMS(Cart)= 0.00014193 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000371 ClnCor: largest displacement from symmetrization is 9.03D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93408 -0.00156 0.00000 -0.00559 -0.00558 2.92850 R2 2.07079 0.00045 -0.00039 0.00214 0.00175 2.07254 R3 2.07757 0.00058 -0.00040 0.00255 0.00215 2.07972 R4 2.84949 -0.00180 0.00003 -0.00570 -0.00567 2.84382 R5 2.07757 0.00058 -0.00040 0.00255 0.00215 2.07972 R6 2.07079 0.00045 -0.00039 0.00214 0.00175 2.07254 R7 2.84949 -0.00180 0.00003 -0.00570 -0.00567 2.84382 R8 2.52248 -0.00201 -0.00059 -0.00177 -0.00237 2.52012 R9 2.06318 0.00002 -0.00047 0.00113 0.00066 2.06384 R10 2.05538 -0.00052 -0.00045 -0.00035 -0.00080 2.05458 R11 2.05768 -0.00031 -0.00045 0.00021 -0.00024 2.05744 R12 2.52248 -0.00201 -0.00059 -0.00177 -0.00237 2.52012 R13 2.06318 0.00002 -0.00047 0.00113 0.00066 2.06384 R14 2.05538 -0.00052 -0.00045 -0.00035 -0.00080 2.05458 R15 2.05768 -0.00031 -0.00045 0.00021 -0.00024 2.05744 A1 1.90509 0.00007 -0.00005 0.00214 0.00208 1.90717 A2 1.89325 -0.00004 0.00008 -0.00063 -0.00054 1.89271 A3 1.95958 0.00035 -0.00027 0.00337 0.00310 1.96268 A4 1.86984 -0.00026 0.00017 -0.00570 -0.00554 1.86430 A5 1.92105 -0.00003 0.00007 0.00142 0.00148 1.92253 A6 1.91266 -0.00013 0.00001 -0.00105 -0.00104 1.91162 A7 1.89325 -0.00004 0.00008 -0.00063 -0.00054 1.89271 A8 1.90509 0.00007 -0.00005 0.00214 0.00208 1.90717 A9 1.95958 0.00035 -0.00027 0.00337 0.00310 1.96268 A10 1.86984 -0.00026 0.00017 -0.00570 -0.00554 1.86430 A11 1.91266 -0.00013 0.00001 -0.00105 -0.00104 1.91162 A12 1.92105 -0.00003 0.00007 0.00142 0.00148 1.92253 A13 2.18455 0.00002 -0.00012 0.00036 0.00024 2.18479 A14 2.01463 0.00075 0.00003 0.00456 0.00459 2.01923 A15 2.08381 -0.00076 0.00009 -0.00486 -0.00477 2.07904 A16 2.12900 -0.00019 -0.00004 -0.00107 -0.00111 2.12789 A17 2.12445 -0.00028 0.00003 -0.00176 -0.00174 2.12271 A18 2.02973 0.00046 0.00001 0.00282 0.00283 2.03256 A19 2.18455 0.00002 -0.00012 0.00036 0.00024 2.18479 A20 2.01463 0.00075 0.00003 0.00456 0.00459 2.01923 A21 2.08381 -0.00076 0.00009 -0.00486 -0.00477 2.07904 A22 2.12900 -0.00019 -0.00004 -0.00107 -0.00111 2.12789 A23 2.12445 -0.00028 0.00003 -0.00176 -0.00174 2.12271 A24 2.02973 0.00046 0.00001 0.00282 0.00283 2.03256 D1 3.10500 0.00006 0.00000 -0.00291 -0.00291 3.10209 D2 1.07318 0.00034 -0.00022 0.00307 0.00285 1.07604 D3 -1.06190 0.00010 -0.00010 -0.00250 -0.00261 -1.06451 D4 -1.14637 -0.00023 0.00022 -0.00889 -0.00866 -1.15504 D5 3.10500 0.00006 0.00000 -0.00291 -0.00291 3.10209 D6 0.96991 -0.00019 0.00012 -0.00848 -0.00836 0.96155 D7 0.96991 -0.00019 0.00012 -0.00848 -0.00836 0.96155 D8 -1.06190 0.00010 -0.00010 -0.00250 -0.00261 -1.06451 D9 3.08620 -0.00015 0.00001 -0.00807 -0.00806 3.07813 D10 2.02036 0.00021 -0.00020 0.02072 0.02053 2.04089 D11 -1.10009 0.00016 -0.00024 0.01729 0.01705 -1.08305 D12 -0.10565 -0.00010 -0.00001 0.01468 0.01467 -0.09098 D13 3.05709 -0.00015 -0.00005 0.01124 0.01119 3.06827 D14 -2.15771 0.00031 -0.00026 0.02141 0.02115 -2.13656 D15 1.00502 0.00025 -0.00030 0.01798 0.01767 1.02269 D16 2.02036 0.00021 -0.00020 0.02072 0.02053 2.04089 D17 -1.10009 0.00016 -0.00024 0.01729 0.01705 -1.08305 D18 -2.15771 0.00031 -0.00026 0.02141 0.02115 -2.13656 D19 1.00502 0.00025 -0.00030 0.01798 0.01767 1.02269 D20 -0.10565 -0.00010 -0.00001 0.01468 0.01467 -0.09098 D21 3.05709 -0.00015 -0.00005 0.01124 0.01119 3.06827 D22 -3.12380 -0.00016 -0.00004 -0.00566 -0.00570 -3.12950 D23 0.02134 -0.00008 -0.00004 -0.00311 -0.00314 0.01820 D24 -0.00412 -0.00009 0.00000 -0.00199 -0.00200 -0.00612 D25 3.14102 -0.00001 0.00001 0.00055 0.00055 3.14158 D26 -3.12380 -0.00016 -0.00004 -0.00566 -0.00570 -3.12950 D27 0.02134 -0.00008 -0.00004 -0.00311 -0.00314 0.01820 D28 -0.00412 -0.00009 0.00000 -0.00199 -0.00200 -0.00612 D29 3.14102 -0.00001 0.00001 0.00055 0.00055 3.14158 Item Value Threshold Converged? Maximum Force 0.002006 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.037950 0.001800 NO RMS Displacement 0.015756 0.001200 NO Predicted change in Energy=-5.369921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567143 -0.299927 0.527955 2 6 0 -0.567143 -0.299927 -0.527955 3 1 0 0.470628 0.589092 1.162909 4 1 0 0.433640 -1.174617 1.182387 5 1 0 -0.433640 -1.174617 -1.182387 6 1 0 -0.470628 0.589092 -1.162909 7 6 0 -1.935001 -0.344049 0.097901 8 6 0 -2.859946 0.610693 -0.008871 9 1 0 -2.154563 -1.232478 0.693932 10 1 0 -3.829659 0.528405 0.475869 11 1 0 -2.684332 1.512944 -0.592380 12 6 0 1.935001 -0.344049 -0.097901 13 6 0 2.859946 0.610693 0.008871 14 1 0 2.154563 -1.232478 -0.693932 15 1 0 3.829659 0.528405 -0.475869 16 1 0 2.684332 1.512944 0.592380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549693 0.000000 3 H 1.096740 2.174016 0.000000 4 H 1.100539 2.166084 1.764205 0.000000 5 H 2.166084 1.100539 3.070633 2.518796 0.000000 6 H 2.174016 1.096740 2.509063 3.070633 1.764205 7 C 2.539216 1.504884 2.791424 2.734303 2.140809 8 C 3.586412 2.521036 3.530759 3.931175 3.232867 9 H 2.881819 2.209651 3.229502 2.634527 2.546663 10 H 4.474451 3.512521 4.355247 4.644908 4.145243 11 H 3.887640 2.788036 3.726703 4.482693 3.554815 12 C 1.504884 2.539216 2.145876 2.140809 2.734303 13 C 2.521036 3.586412 2.653509 3.232867 3.931175 14 H 2.209651 2.881819 3.098647 2.546663 2.634527 15 H 3.512521 4.474451 3.737963 4.145243 4.644908 16 H 2.788036 3.887640 2.465662 3.554815 4.482693 6 7 8 9 10 6 H 0.000000 7 C 2.145876 0.000000 8 C 2.653509 1.333588 0.000000 9 H 3.098647 1.092138 2.094941 0.000000 10 H 3.737963 2.119850 1.087239 2.440124 0.000000 11 H 2.465662 2.118114 1.088751 3.077758 1.849932 12 C 2.791424 3.874952 4.889885 4.259206 5.858472 13 C 3.530759 4.889885 5.719919 5.386268 6.706390 14 H 3.229502 4.259206 5.386268 4.527110 6.346657 15 H 4.355247 5.858472 6.706390 6.346657 7.718222 16 H 3.726703 5.003116 5.649298 5.564401 6.589004 11 12 13 14 15 11 H 0.000000 12 C 5.003116 0.000000 13 C 5.649298 1.333588 0.000000 14 H 5.564401 1.092138 2.094941 0.000000 15 H 6.589004 2.119850 1.087239 2.440124 0.000000 16 H 5.497837 2.118114 1.088751 3.077758 1.849932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424257 0.648378 -0.300955 2 6 0 -0.424257 -0.648378 -0.300955 3 1 0 1.066384 0.660813 0.588064 4 1 0 1.091846 0.627659 -1.175645 5 1 0 -1.091846 -0.627659 -1.175645 6 1 0 -1.066384 -0.660813 0.588064 7 6 0 0.424257 -1.890455 -0.345077 8 6 0 0.475705 -2.820119 0.609665 9 1 0 1.048866 -2.005882 -1.233506 10 1 0 1.117700 -3.693709 0.527377 11 1 0 -0.129119 -2.745884 1.511916 12 6 0 -0.424257 1.890455 -0.345077 13 6 0 -0.475705 2.820119 0.609665 14 1 0 -1.048866 2.005882 -1.233506 15 1 0 -1.117700 3.693709 0.527377 16 1 0 0.129119 2.745884 1.511916 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5538349 1.3931789 1.3518900 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7470242102 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\sl4911\Year 3\Phy Comp\Part 1\app\Anti1 B3YLP\Anti_1_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002183 Ang= 0.25 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.611774834 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.000106014 -0.000090040 -0.001123626 2 6 -0.000106014 -0.000090040 0.001123626 3 1 0.000039795 -0.000081095 0.000083765 4 1 -0.000001019 0.000058209 0.000253987 5 1 0.000001019 0.000058209 -0.000253987 6 1 -0.000039795 -0.000081095 -0.000083765 7 6 0.000281350 0.000142066 -0.000308831 8 6 -0.000300602 -0.000052451 -0.000078746 9 1 -0.000037924 0.000246714 0.000078788 10 1 0.000238798 -0.000063693 -0.000119027 11 1 0.000047054 -0.000159711 0.000158376 12 6 -0.000281350 0.000142066 0.000308831 13 6 0.000300602 -0.000052451 0.000078746 14 1 0.000037924 0.000246714 -0.000078788 15 1 -0.000238798 -0.000063693 0.000119027 16 1 -0.000047054 -0.000159711 -0.000158376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123626 RMS 0.000278055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414339 RMS 0.000146816 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= -7.13D-05 DEPred=-5.37D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.61D-02 DXNew= 5.6477D-01 1.9830D-01 Trust test= 1.33D+00 RLast= 6.61D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00463 0.00650 0.01705 0.01708 Eigenvalues --- 0.03142 0.03198 0.03198 0.03217 0.04058 Eigenvalues --- 0.04096 0.04993 0.05404 0.09181 0.09294 Eigenvalues --- 0.12773 0.12815 0.15758 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21333 0.21946 Eigenvalues --- 0.22000 0.22023 0.27179 0.31475 0.31707 Eigenvalues --- 0.34914 0.35183 0.35562 0.35612 0.36354 Eigenvalues --- 0.36438 0.36655 0.36720 0.36807 0.37415 Eigenvalues --- 0.62903 0.68057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.05968569D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51015 -0.51015 Iteration 1 RMS(Cart)= 0.01745429 RMS(Int)= 0.00013854 Iteration 2 RMS(Cart)= 0.00021024 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000359 ClnCor: largest displacement from symmetrization is 7.54D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92850 -0.00041 -0.00285 -0.00036 -0.00321 2.92529 R2 2.07254 -0.00002 0.00089 -0.00040 0.00049 2.07303 R3 2.07972 0.00010 0.00109 0.00001 0.00110 2.08082 R4 2.84382 -0.00032 -0.00289 0.00039 -0.00250 2.84132 R5 2.07972 0.00010 0.00109 0.00001 0.00110 2.08082 R6 2.07254 -0.00002 0.00089 -0.00040 0.00049 2.07303 R7 2.84382 -0.00032 -0.00289 0.00039 -0.00250 2.84132 R8 2.52012 -0.00018 -0.00121 0.00083 -0.00038 2.51974 R9 2.06384 -0.00015 0.00034 -0.00050 -0.00016 2.06368 R10 2.05458 -0.00026 -0.00041 -0.00046 -0.00086 2.05372 R11 2.05744 -0.00021 -0.00012 -0.00044 -0.00056 2.05688 R12 2.52012 -0.00018 -0.00121 0.00083 -0.00038 2.51974 R13 2.06384 -0.00015 0.00034 -0.00050 -0.00016 2.06368 R14 2.05458 -0.00026 -0.00041 -0.00046 -0.00086 2.05372 R15 2.05744 -0.00021 -0.00012 -0.00044 -0.00056 2.05688 A1 1.90717 0.00002 0.00106 0.00035 0.00140 1.90857 A2 1.89271 -0.00008 -0.00028 0.00000 -0.00027 1.89244 A3 1.96268 0.00033 0.00158 0.00222 0.00379 1.96647 A4 1.86430 -0.00007 -0.00282 -0.00138 -0.00421 1.86009 A5 1.92253 -0.00016 0.00076 -0.00168 -0.00094 1.92159 A6 1.91162 -0.00007 -0.00053 0.00034 -0.00020 1.91142 A7 1.89271 -0.00008 -0.00028 0.00000 -0.00027 1.89244 A8 1.90717 0.00002 0.00106 0.00035 0.00140 1.90857 A9 1.96268 0.00033 0.00158 0.00222 0.00379 1.96647 A10 1.86430 -0.00007 -0.00282 -0.00138 -0.00421 1.86009 A11 1.91162 -0.00007 -0.00053 0.00034 -0.00020 1.91142 A12 1.92253 -0.00016 0.00076 -0.00168 -0.00094 1.92159 A13 2.18479 0.00016 0.00012 0.00109 0.00121 2.18600 A14 2.01923 0.00007 0.00234 -0.00079 0.00155 2.02078 A15 2.07904 -0.00022 -0.00243 -0.00031 -0.00274 2.07630 A16 2.12789 -0.00006 -0.00056 -0.00018 -0.00075 2.12714 A17 2.12271 -0.00003 -0.00089 0.00032 -0.00057 2.12215 A18 2.03256 0.00009 0.00145 -0.00012 0.00132 2.03389 A19 2.18479 0.00016 0.00012 0.00109 0.00121 2.18600 A20 2.01923 0.00007 0.00234 -0.00079 0.00155 2.02078 A21 2.07904 -0.00022 -0.00243 -0.00031 -0.00274 2.07630 A22 2.12789 -0.00006 -0.00056 -0.00018 -0.00075 2.12714 A23 2.12271 -0.00003 -0.00089 0.00032 -0.00057 2.12215 A24 2.03256 0.00009 0.00145 -0.00012 0.00132 2.03389 D1 3.10209 -0.00001 -0.00148 0.00490 0.00342 3.10551 D2 1.07604 0.00010 0.00146 0.00635 0.00782 1.08385 D3 -1.06451 0.00007 -0.00133 0.00675 0.00542 -1.05909 D4 -1.15504 -0.00012 -0.00442 0.00344 -0.00098 -1.15601 D5 3.10209 -0.00001 -0.00148 0.00490 0.00342 3.10551 D6 0.96155 -0.00004 -0.00427 0.00529 0.00102 0.96257 D7 0.96155 -0.00004 -0.00427 0.00529 0.00102 0.96257 D8 -1.06451 0.00007 -0.00133 0.00675 0.00542 -1.05909 D9 3.07813 0.00003 -0.00411 0.00714 0.00302 3.08116 D10 2.04089 0.00011 0.01047 0.01272 0.02320 2.06408 D11 -1.08305 0.00010 0.00870 0.01253 0.02122 -1.06182 D12 -0.09098 -0.00003 0.00748 0.01194 0.01943 -0.07155 D13 3.06827 -0.00004 0.00571 0.01175 0.01746 3.08573 D14 -2.13656 0.00019 0.01079 0.01442 0.02521 -2.11135 D15 1.02269 0.00017 0.00902 0.01423 0.02324 1.04593 D16 2.04089 0.00011 0.01047 0.01272 0.02320 2.06408 D17 -1.08305 0.00010 0.00870 0.01253 0.02122 -1.06182 D18 -2.13656 0.00019 0.01079 0.01442 0.02521 -2.11135 D19 1.02269 0.00017 0.00902 0.01423 0.02324 1.04593 D20 -0.09098 -0.00003 0.00748 0.01194 0.01943 -0.07155 D21 3.06827 -0.00004 0.00571 0.01175 0.01746 3.08573 D22 -3.12950 -0.00004 -0.00291 -0.00028 -0.00318 -3.13268 D23 0.01820 -0.00007 -0.00160 -0.00270 -0.00430 0.01390 D24 -0.00612 -0.00002 -0.00102 -0.00009 -0.00111 -0.00723 D25 3.14158 -0.00006 0.00028 -0.00251 -0.00223 3.13935 D26 -3.12950 -0.00004 -0.00291 -0.00028 -0.00318 -3.13268 D27 0.01820 -0.00007 -0.00160 -0.00270 -0.00430 0.01390 D28 -0.00612 -0.00002 -0.00102 -0.00009 -0.00111 -0.00723 D29 3.14158 -0.00006 0.00028 -0.00251 -0.00223 3.13935 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.052678 0.001800 NO RMS Displacement 0.017467 0.001200 NO Predicted change in Energy=-1.814883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570362 -0.296751 0.523222 2 6 0 -0.570362 -0.296751 -0.523222 3 1 0 0.477373 0.589962 1.162362 4 1 0 0.441043 -1.171707 1.179120 5 1 0 -0.441043 -1.171707 -1.179120 6 1 0 -0.477373 0.589962 -1.162362 7 6 0 -1.934855 -0.338669 0.106935 8 6 0 -2.869129 0.604541 -0.017208 9 1 0 -2.147345 -1.215799 0.721807 10 1 0 -3.836850 0.521489 0.470350 11 1 0 -2.702114 1.496997 -0.617504 12 6 0 1.934855 -0.338669 -0.106935 13 6 0 2.869129 0.604541 0.017208 14 1 0 2.147345 -1.215799 -0.721807 15 1 0 3.836850 0.521489 -0.470350 16 1 0 2.702114 1.496997 0.617504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547997 0.000000 3 H 1.096999 2.173753 0.000000 4 H 1.101124 2.164822 1.762122 0.000000 5 H 2.164822 1.101124 3.070749 2.517812 0.000000 6 H 2.173753 1.096999 2.513142 3.070749 1.762122 7 C 2.539915 1.503561 2.791975 2.736499 2.139945 8 C 3.596455 2.520457 3.548333 3.942524 3.225011 9 H 2.875764 2.209439 3.216209 2.628846 2.554787 10 H 4.482838 3.510932 4.369907 4.655066 4.137531 11 H 3.902293 2.787613 3.754967 4.497697 3.542574 12 C 1.503561 2.539915 2.144231 2.139945 2.736499 13 C 2.520457 3.596455 2.651808 3.225011 3.942524 14 H 2.209439 2.875764 3.098334 2.554787 2.628846 15 H 3.510932 4.482838 3.735843 4.137531 4.655066 16 H 2.787613 3.902293 2.463546 3.542574 4.497697 6 7 8 9 10 6 H 0.000000 7 C 2.144231 0.000000 8 C 2.651808 1.333388 0.000000 9 H 3.098334 1.092052 2.093025 0.000000 10 H 3.735843 2.118850 1.086782 2.436356 0.000000 11 H 2.463546 2.117350 1.088452 3.075840 1.850046 12 C 2.791975 3.875617 4.896525 4.256822 5.863933 13 C 3.548333 4.896525 5.738360 5.382853 6.721784 14 H 3.216209 4.256822 5.382853 4.530826 6.344288 15 H 4.369907 5.863933 6.721784 6.344288 7.731144 16 H 3.754967 5.013166 5.677859 5.557643 6.612966 11 12 13 14 15 11 H 0.000000 12 C 5.013166 0.000000 13 C 5.677859 1.333388 0.000000 14 H 5.557643 1.092052 2.093025 0.000000 15 H 6.612966 2.118850 1.086782 2.436356 0.000000 16 H 5.543548 2.117350 1.088452 3.075840 1.850046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422650 0.648414 -0.298302 2 6 0 -0.422650 -0.648414 -0.298302 3 1 0 1.068388 0.661450 0.588411 4 1 0 1.090875 0.628359 -1.173257 5 1 0 -1.090875 -0.628359 -1.173257 6 1 0 -1.068388 -0.661450 0.588411 7 6 0 0.422650 -1.891155 -0.340220 8 6 0 0.453333 -2.833140 0.602990 9 1 0 1.064037 -1.999980 -1.217350 10 1 0 1.092924 -3.707852 0.519938 11 1 0 -0.166221 -2.766786 1.495447 12 6 0 -0.422650 1.891155 -0.340220 13 6 0 -0.453333 2.833140 0.602990 14 1 0 -1.064037 1.999980 -1.217350 15 1 0 -1.092924 3.707852 0.519938 16 1 0 0.166221 2.766786 1.495447 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7048758 1.3868822 1.3479617 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7221852711 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\sl4911\Year 3\Phy Comp\Part 1\app\Anti1 B3YLP\Anti_1_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002818 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.611795952 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 -0.000340087 -0.000082116 0.000383139 2 6 0.000340087 -0.000082116 -0.000383139 3 1 0.000025557 0.000004149 -0.000105773 4 1 0.000058818 0.000054346 -0.000067027 5 1 -0.000058818 0.000054346 0.000067027 6 1 -0.000025557 0.000004149 0.000105773 7 6 -0.000244807 -0.000118839 0.000273490 8 6 -0.000006038 0.000104302 -0.000144677 9 1 0.000119560 0.000014815 0.000000208 10 1 -0.000035713 0.000003548 -0.000015327 11 1 -0.000044023 0.000019794 0.000028005 12 6 0.000244807 -0.000118839 -0.000273490 13 6 0.000006038 0.000104302 0.000144677 14 1 -0.000119560 0.000014815 -0.000000208 15 1 0.000035713 0.000003548 0.000015327 16 1 0.000044023 0.000019794 -0.000028005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383139 RMS 0.000143150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252015 RMS 0.000067094 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.11D-05 DEPred=-1.81D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 5.6477D-01 2.3323D-01 Trust test= 1.16D+00 RLast= 7.77D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00233 0.00324 0.00650 0.01696 0.01705 Eigenvalues --- 0.03129 0.03198 0.03198 0.03219 0.04026 Eigenvalues --- 0.04067 0.05392 0.05433 0.09213 0.09337 Eigenvalues --- 0.12843 0.12851 0.15963 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16844 0.21790 0.21941 Eigenvalues --- 0.22000 0.22115 0.27221 0.31475 0.33556 Eigenvalues --- 0.35183 0.35229 0.35562 0.35807 0.36354 Eigenvalues --- 0.36513 0.36655 0.36751 0.36807 0.37460 Eigenvalues --- 0.62903 0.69536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.32993879D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28256 -0.37375 0.09119 Iteration 1 RMS(Cart)= 0.00832828 RMS(Int)= 0.00002862 Iteration 2 RMS(Cart)= 0.00004480 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 ClnCor: largest displacement from symmetrization is 6.04D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92529 0.00001 -0.00040 -0.00028 -0.00068 2.92461 R2 2.07303 -0.00006 -0.00002 0.00002 0.00000 2.07302 R3 2.08082 -0.00009 0.00012 -0.00015 -0.00003 2.08079 R4 2.84132 0.00025 -0.00019 0.00052 0.00033 2.84164 R5 2.08082 -0.00009 0.00012 -0.00015 -0.00003 2.08079 R6 2.07303 -0.00006 -0.00002 0.00002 0.00000 2.07302 R7 2.84132 0.00025 -0.00019 0.00052 0.00033 2.84164 R8 2.51974 0.00016 0.00011 0.00002 0.00013 2.51987 R9 2.06368 -0.00003 -0.00011 0.00006 -0.00005 2.06363 R10 2.05372 0.00003 -0.00017 0.00015 -0.00002 2.05370 R11 2.05688 -0.00001 -0.00014 0.00008 -0.00006 2.05682 R12 2.51974 0.00016 0.00011 0.00002 0.00013 2.51987 R13 2.06368 -0.00003 -0.00011 0.00006 -0.00005 2.06363 R14 2.05372 0.00003 -0.00017 0.00015 -0.00002 2.05370 R15 2.05688 -0.00001 -0.00014 0.00008 -0.00006 2.05682 A1 1.90857 0.00002 0.00021 0.00027 0.00048 1.90905 A2 1.89244 0.00002 -0.00003 0.00011 0.00008 1.89252 A3 1.96647 -0.00004 0.00079 -0.00066 0.00013 1.96660 A4 1.86009 0.00003 -0.00068 0.00070 0.00002 1.86011 A5 1.92159 -0.00001 -0.00040 0.00018 -0.00022 1.92138 A6 1.91142 -0.00001 0.00004 -0.00053 -0.00049 1.91093 A7 1.89244 0.00002 -0.00003 0.00011 0.00008 1.89252 A8 1.90857 0.00002 0.00021 0.00027 0.00048 1.90905 A9 1.96647 -0.00004 0.00079 -0.00066 0.00013 1.96660 A10 1.86009 0.00003 -0.00068 0.00070 0.00002 1.86011 A11 1.91142 -0.00001 0.00004 -0.00053 -0.00049 1.91093 A12 1.92159 -0.00001 -0.00040 0.00018 -0.00022 1.92138 A13 2.18600 -0.00003 0.00032 -0.00037 -0.00005 2.18595 A14 2.02078 -0.00009 0.00002 -0.00026 -0.00024 2.02054 A15 2.07630 0.00012 -0.00034 0.00065 0.00031 2.07661 A16 2.12714 -0.00001 -0.00011 -0.00013 -0.00024 2.12690 A17 2.12215 0.00006 0.00000 0.00029 0.00029 2.12243 A18 2.03389 -0.00005 0.00012 -0.00016 -0.00004 2.03384 A19 2.18600 -0.00003 0.00032 -0.00037 -0.00005 2.18595 A20 2.02078 -0.00009 0.00002 -0.00026 -0.00024 2.02054 A21 2.07630 0.00012 -0.00034 0.00065 0.00031 2.07661 A22 2.12714 -0.00001 -0.00011 -0.00013 -0.00024 2.12690 A23 2.12215 0.00006 0.00000 0.00029 0.00029 2.12243 A24 2.03389 -0.00005 0.00012 -0.00016 -0.00004 2.03384 D1 3.10551 0.00000 0.00123 -0.00188 -0.00065 3.10486 D2 1.08385 -0.00005 0.00195 -0.00293 -0.00098 1.08287 D3 -1.05909 -0.00003 0.00177 -0.00290 -0.00114 -1.06022 D4 -1.15601 0.00006 0.00051 -0.00084 -0.00032 -1.15634 D5 3.10551 0.00000 0.00123 -0.00188 -0.00065 3.10486 D6 0.96257 0.00003 0.00105 -0.00186 -0.00081 0.96176 D7 0.96257 0.00003 0.00105 -0.00186 -0.00081 0.96176 D8 -1.05909 -0.00003 0.00177 -0.00290 -0.00114 -1.06022 D9 3.08116 -0.00001 0.00159 -0.00288 -0.00129 3.07986 D10 2.06408 0.00005 0.00468 0.00658 0.01126 2.07534 D11 -1.06182 0.00003 0.00444 0.00499 0.00944 -1.05239 D12 -0.07155 0.00006 0.00415 0.00656 0.01071 -0.06084 D13 3.08573 0.00004 0.00391 0.00497 0.00889 3.09462 D14 -2.11135 0.00003 0.00519 0.00591 0.01110 -2.10024 D15 1.04593 0.00001 0.00495 0.00432 0.00928 1.05521 D16 2.06408 0.00005 0.00468 0.00658 0.01126 2.07534 D17 -1.06182 0.00003 0.00444 0.00499 0.00944 -1.05239 D18 -2.11135 0.00003 0.00519 0.00591 0.01110 -2.10024 D19 1.04593 0.00001 0.00495 0.00432 0.00928 1.05521 D20 -0.07155 0.00006 0.00415 0.00656 0.01071 -0.06084 D21 3.08573 0.00004 0.00391 0.00497 0.00889 3.09462 D22 -3.13268 -0.00003 -0.00038 -0.00182 -0.00220 -3.13488 D23 0.01390 -0.00002 -0.00093 -0.00094 -0.00186 0.01203 D24 -0.00723 -0.00001 -0.00013 -0.00020 -0.00033 -0.00756 D25 3.13935 -0.00001 -0.00068 0.00069 0.00001 3.13936 D26 -3.13268 -0.00003 -0.00038 -0.00182 -0.00220 -3.13488 D27 0.01390 -0.00002 -0.00093 -0.00094 -0.00186 0.01203 D28 -0.00723 -0.00001 -0.00013 -0.00020 -0.00033 -0.00756 D29 3.13935 -0.00001 -0.00068 0.00069 0.00001 3.13936 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.021744 0.001800 NO RMS Displacement 0.008334 0.001200 NO Predicted change in Energy=-2.342124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571347 -0.293777 0.521880 2 6 0 -0.571347 -0.293777 -0.521880 3 1 0 0.480443 0.593046 1.161165 4 1 0 0.443409 -1.168604 1.178195 5 1 0 -0.443409 -1.168604 -1.178195 6 1 0 -0.480443 0.593046 -1.161165 7 6 0 -1.934709 -0.336594 0.111070 8 6 0 -2.874061 0.600616 -0.020685 9 1 0 -2.142028 -1.209721 0.733314 10 1 0 -3.841195 0.516176 0.467772 11 1 0 -2.712272 1.488920 -0.628468 12 6 0 1.934709 -0.336594 -0.111070 13 6 0 2.874061 0.600616 0.020685 14 1 0 2.142028 -1.209721 -0.733314 15 1 0 3.841195 0.516176 -0.467772 16 1 0 2.712272 1.488920 0.628468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547638 0.000000 3 H 1.096997 2.173789 0.000000 4 H 1.101109 2.164557 1.762121 0.000000 5 H 2.164557 1.101109 3.070752 2.517742 0.000000 6 H 2.173789 1.096997 2.513268 3.070752 1.762121 7 C 2.539865 1.503733 2.792828 2.736137 2.139724 8 C 3.600715 2.520640 3.556617 3.946272 3.221496 9 H 2.871596 2.209413 3.210979 2.623757 2.557512 10 H 4.486588 3.511031 4.377586 4.658435 4.134324 11 H 3.909407 2.787997 3.768130 4.503864 3.537283 12 C 1.503733 2.539865 2.144225 2.139724 2.736137 13 C 2.520640 3.600715 2.651444 3.221496 3.946272 14 H 2.209413 2.871596 3.098368 2.557512 2.623757 15 H 3.511031 4.486588 3.735505 4.134324 4.658435 16 H 2.787997 3.909407 2.463212 3.537283 4.503864 6 7 8 9 10 6 H 0.000000 7 C 2.144225 0.000000 8 C 2.651444 1.333456 0.000000 9 H 3.098368 1.092026 2.093253 0.000000 10 H 3.735505 2.118759 1.086770 2.436472 0.000000 11 H 2.463212 2.117551 1.088421 3.076084 1.849984 12 C 2.792828 3.875789 4.900081 4.253836 5.867140 13 C 3.556617 4.900081 5.748270 5.380178 6.730652 14 H 3.210979 4.253836 5.380178 4.528150 6.341947 15 H 4.377586 5.867140 6.730652 6.341947 7.739144 16 H 3.768130 5.019425 5.693645 5.554988 6.627215 11 12 13 14 15 11 H 0.000000 12 C 5.019425 0.000000 13 C 5.693645 1.333456 0.000000 14 H 5.554988 1.092026 2.093253 0.000000 15 H 6.627215 2.118759 1.086770 2.436472 0.000000 16 H 5.568264 2.117551 1.088421 3.076084 1.849984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422581 0.648245 -0.295572 2 6 0 -0.422581 -0.648245 -0.295572 3 1 0 1.068151 0.661954 0.591251 4 1 0 1.090948 0.628163 -1.170399 5 1 0 -1.090948 -0.628163 -1.170399 6 1 0 -1.068151 -0.661954 0.591251 7 6 0 0.422581 -1.891259 -0.338389 8 6 0 0.444518 -2.839552 0.598821 9 1 0 1.070167 -1.995189 -1.211516 10 1 0 1.082993 -3.714931 0.514380 11 1 0 -0.181432 -2.778214 1.487125 12 6 0 -0.422581 1.891259 -0.338389 13 6 0 -0.444518 2.839552 0.598821 14 1 0 -1.070167 1.995189 -1.211516 15 1 0 -1.082993 3.714931 0.514380 16 1 0 0.181432 2.778214 1.487125 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7850987 1.3835675 1.3459840 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6856459324 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\sl4911\Year 3\Phy Comp\Part 1\app\Anti1 B3YLP\Anti_1_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001105 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.611799489 A.U. after 9 cycles NFock= 9 Conv=0.75D-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 -0.000182880 -0.000041268 0.000292880 2 6 0.000182880 -0.000041268 -0.000292880 3 1 0.000018460 -0.000007556 -0.000078157 4 1 0.000033050 0.000022209 -0.000054457 5 1 -0.000033050 0.000022209 0.000054457 6 1 -0.000018460 -0.000007556 0.000078157 7 6 -0.000231206 -0.000026855 0.000119626 8 6 0.000031628 0.000004670 -0.000075808 9 1 0.000085270 0.000002709 -0.000003760 10 1 -0.000039604 0.000026421 0.000012202 11 1 -0.000020620 0.000019670 0.000014548 12 6 0.000231206 -0.000026855 -0.000119626 13 6 -0.000031628 0.000004670 0.000075808 14 1 -0.000085270 0.000002709 0.000003760 15 1 0.000039604 0.000026421 -0.000012202 16 1 0.000020620 0.000019670 -0.000014548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292880 RMS 0.000095301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187728 RMS 0.000045774 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= -3.54D-06 DEPred=-2.34D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 5.6477D-01 1.0668D-01 Trust test= 1.51D+00 RLast= 3.56D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00222 0.00256 0.00650 0.01705 0.01737 Eigenvalues --- 0.03138 0.03198 0.03198 0.03262 0.04025 Eigenvalues --- 0.04088 0.05262 0.05391 0.09209 0.09340 Eigenvalues --- 0.12844 0.12856 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16132 0.21763 0.21941 Eigenvalues --- 0.22000 0.22087 0.27562 0.31475 0.31824 Eigenvalues --- 0.34912 0.35183 0.35562 0.35614 0.36354 Eigenvalues --- 0.36418 0.36655 0.36710 0.36807 0.37784 Eigenvalues --- 0.62903 0.68532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.20283033D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50998 -0.46024 -0.15914 0.10940 Iteration 1 RMS(Cart)= 0.00389917 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 6.17D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92461 0.00009 0.00011 0.00008 0.00019 2.92480 R2 2.07302 -0.00005 -0.00017 0.00000 -0.00017 2.07285 R3 2.08079 -0.00005 -0.00019 0.00002 -0.00018 2.08061 R4 2.84164 0.00019 0.00066 0.00008 0.00074 2.84239 R5 2.08079 -0.00005 -0.00019 0.00002 -0.00018 2.08061 R6 2.07302 -0.00005 -0.00017 0.00000 -0.00017 2.07285 R7 2.84164 0.00019 0.00066 0.00008 0.00074 2.84239 R8 2.51987 0.00006 0.00031 -0.00027 0.00003 2.51990 R9 2.06363 -0.00002 -0.00011 0.00003 -0.00008 2.06355 R10 2.05370 0.00004 0.00003 0.00009 0.00012 2.05382 R11 2.05682 0.00000 -0.00003 0.00002 -0.00001 2.05681 R12 2.51987 0.00006 0.00031 -0.00027 0.00003 2.51990 R13 2.06363 -0.00002 -0.00011 0.00003 -0.00008 2.06355 R14 2.05370 0.00004 0.00003 0.00009 0.00012 2.05382 R15 2.05682 0.00000 -0.00003 0.00002 -0.00001 2.05681 A1 1.90905 0.00000 0.00009 0.00000 0.00008 1.90913 A2 1.89252 0.00001 0.00009 0.00009 0.00017 1.89269 A3 1.96660 -0.00001 -0.00009 -0.00011 -0.00020 1.96640 A4 1.86011 0.00003 0.00041 0.00021 0.00061 1.86073 A5 1.92138 -0.00001 -0.00032 -0.00001 -0.00032 1.92105 A6 1.91093 -0.00001 -0.00015 -0.00015 -0.00030 1.91063 A7 1.89252 0.00001 0.00009 0.00009 0.00017 1.89269 A8 1.90905 0.00000 0.00009 0.00000 0.00008 1.90913 A9 1.96660 -0.00001 -0.00009 -0.00011 -0.00020 1.96640 A10 1.86011 0.00003 0.00041 0.00021 0.00061 1.86073 A11 1.91093 -0.00001 -0.00015 -0.00015 -0.00030 1.91063 A12 1.92138 -0.00001 -0.00032 -0.00001 -0.00032 1.92105 A13 2.18595 -0.00001 0.00001 -0.00009 -0.00008 2.18588 A14 2.02054 -0.00008 -0.00055 -0.00005 -0.00059 2.01995 A15 2.07661 0.00008 0.00054 0.00013 0.00067 2.07728 A16 2.12690 0.00002 -0.00004 0.00014 0.00010 2.12700 A17 2.12243 0.00002 0.00031 -0.00013 0.00018 2.12261 A18 2.03384 -0.00004 -0.00027 -0.00001 -0.00027 2.03357 A19 2.18595 -0.00001 0.00001 -0.00009 -0.00008 2.18588 A20 2.02054 -0.00008 -0.00055 -0.00005 -0.00059 2.01995 A21 2.07661 0.00008 0.00054 0.00013 0.00067 2.07728 A22 2.12690 0.00002 -0.00004 0.00014 0.00010 2.12700 A23 2.12243 0.00002 0.00031 -0.00013 0.00018 2.12261 A24 2.03384 -0.00004 -0.00027 -0.00001 -0.00027 2.03357 D1 3.10486 0.00000 0.00016 0.00122 0.00137 3.10623 D2 1.08287 -0.00004 -0.00042 0.00092 0.00050 1.08337 D3 -1.06022 -0.00001 -0.00002 0.00101 0.00099 -1.05924 D4 -1.15634 0.00004 0.00073 0.00151 0.00224 -1.15410 D5 3.10486 0.00000 0.00016 0.00122 0.00137 3.10623 D6 0.96176 0.00002 0.00055 0.00130 0.00186 0.96362 D7 0.96176 0.00002 0.00055 0.00130 0.00186 0.96362 D8 -1.06022 -0.00001 -0.00002 0.00101 0.00099 -1.05924 D9 3.07986 0.00001 0.00037 0.00110 0.00148 3.08134 D10 2.07534 0.00001 0.00465 0.00035 0.00499 2.08034 D11 -1.05239 0.00001 0.00400 0.00099 0.00500 -1.04739 D12 -0.06084 0.00002 0.00482 0.00043 0.00526 -0.05558 D13 3.09462 0.00003 0.00418 0.00108 0.00526 3.09987 D14 -2.10024 0.00000 0.00460 0.00028 0.00488 -2.09536 D15 1.05521 0.00001 0.00395 0.00092 0.00488 1.06009 D16 2.07534 0.00001 0.00465 0.00035 0.00499 2.08034 D17 -1.05239 0.00001 0.00400 0.00099 0.00500 -1.04739 D18 -2.10024 0.00000 0.00460 0.00028 0.00488 -2.09536 D19 1.05521 0.00001 0.00395 0.00092 0.00488 1.06009 D20 -0.06084 0.00002 0.00482 0.00043 0.00526 -0.05558 D21 3.09462 0.00003 0.00418 0.00108 0.00526 3.09987 D22 -3.13488 0.00001 -0.00066 0.00068 0.00002 -3.13485 D23 0.01203 -0.00001 -0.00082 0.00009 -0.00073 0.01130 D24 -0.00756 0.00001 0.00000 0.00002 0.00001 -0.00754 D25 3.13936 -0.00002 -0.00017 -0.00058 -0.00074 3.13861 D26 -3.13488 0.00001 -0.00066 0.00068 0.00002 -3.13485 D27 0.01203 -0.00001 -0.00082 0.00009 -0.00073 0.01130 D28 -0.00756 0.00001 0.00000 0.00002 0.00001 -0.00754 D29 3.13936 -0.00002 -0.00017 -0.00058 -0.00074 3.13861 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012183 0.001800 NO RMS Displacement 0.003899 0.001200 NO Predicted change in Energy=-7.122582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571805 -0.293674 0.521451 2 6 0 -0.571805 -0.293674 -0.521451 3 1 0 0.481352 0.592916 1.160967 4 1 0 0.445229 -1.169014 1.177187 5 1 0 -0.445229 -1.169014 -1.177187 6 1 0 -0.481352 0.592916 -1.160967 7 6 0 -1.934908 -0.335482 0.113060 8 6 0 -2.875835 0.599601 -0.022695 9 1 0 -2.139681 -1.205969 0.739761 10 1 0 -3.842511 0.516258 0.466995 11 1 0 -2.715854 1.485426 -0.634550 12 6 0 1.934908 -0.335482 -0.113060 13 6 0 2.875835 0.599601 0.022695 14 1 0 2.139681 -1.205969 -0.739761 15 1 0 3.842511 0.516258 -0.466995 16 1 0 2.715854 1.485426 0.634550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547737 0.000000 3 H 1.096907 2.173870 0.000000 4 H 1.101014 2.164705 1.762376 0.000000 5 H 2.164705 1.101014 3.070816 2.517139 0.000000 6 H 2.173870 1.096907 2.513598 3.070816 1.762376 7 C 2.540107 1.504128 2.792551 2.737187 2.139780 8 C 3.602812 2.520962 3.559747 3.949326 3.220046 9 H 2.869163 2.209337 3.206745 2.621920 2.558754 10 H 4.488334 3.511485 4.379870 4.661461 4.133401 11 H 3.912830 2.788357 3.773935 4.507870 3.535004 12 C 1.504128 2.540107 2.144270 2.139780 2.737187 13 C 2.520962 3.602812 2.651274 3.220046 3.949326 14 H 2.209337 2.869163 3.098194 2.558754 2.621920 15 H 3.511485 4.488334 3.735441 4.133401 4.661461 16 H 2.788357 3.912830 2.463065 3.535004 4.507870 6 7 8 9 10 6 H 0.000000 7 C 2.144270 0.000000 8 C 2.651274 1.333474 0.000000 9 H 3.098194 1.091986 2.093644 0.000000 10 H 3.735441 2.118886 1.086832 2.437231 0.000000 11 H 2.463065 2.117665 1.088415 3.076412 1.849876 12 C 2.792551 3.876416 4.901611 4.252919 5.868602 13 C 3.559747 4.901611 5.751848 5.378630 6.733536 14 H 3.206745 4.252919 5.378630 4.527905 6.341052 15 H 4.379870 5.868602 6.733536 6.341052 7.741569 16 H 3.773935 5.021678 5.699442 5.552557 6.631705 11 12 13 14 15 11 H 0.000000 12 C 5.021678 0.000000 13 C 5.699442 1.333474 0.000000 14 H 5.552557 1.091986 2.093644 0.000000 15 H 6.631705 2.118886 1.086832 2.437231 0.000000 16 H 5.577999 2.117665 1.088415 3.076412 1.849876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422719 0.648213 -0.295513 2 6 0 -0.422719 -0.648213 -0.295513 3 1 0 1.068458 0.661770 0.591078 4 1 0 1.090276 0.628725 -1.170853 5 1 0 -1.090276 -0.628725 -1.170853 6 1 0 -1.068458 -0.661770 0.591078 7 6 0 0.422719 -1.891549 -0.337321 8 6 0 0.440031 -2.842061 0.597762 9 1 0 1.074193 -1.992885 -1.207807 10 1 0 1.078789 -3.717417 0.514420 11 1 0 -0.189587 -2.782548 1.483588 12 6 0 -0.422719 1.891549 -0.337321 13 6 0 -0.440031 2.842061 0.597762 14 1 0 -1.074193 1.992885 -1.207807 15 1 0 -1.078789 3.717417 0.514420 16 1 0 0.189587 2.782548 1.483588 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8037131 1.3822442 1.3451416 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6573886428 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\sl4911\Year 3\Phy Comp\Part 1\app\Anti1 B3YLP\Anti_1_B3YLP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000524 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.611800367 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 -0.000009314 -0.000006374 0.000026567 2 6 0.000009314 -0.000006374 -0.000026567 3 1 -0.000000891 0.000000096 -0.000005974 4 1 -0.000005299 -0.000000305 -0.000001760 5 1 0.000005299 -0.000000305 0.000001760 6 1 0.000000891 0.000000096 0.000005974 7 6 -0.000012825 0.000019386 0.000014867 8 6 0.000009639 -0.000011450 0.000012039 9 1 0.000004896 -0.000007882 -0.000005416 10 1 -0.000005804 0.000005318 -0.000007369 11 1 -0.000001320 0.000001210 -0.000007479 12 6 0.000012825 0.000019386 -0.000014867 13 6 -0.000009639 -0.000011450 -0.000012039 14 1 -0.000004896 -0.000007882 0.000005416 15 1 0.000005804 0.000005318 0.000007369 16 1 0.000001320 0.000001210 0.000007479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026567 RMS 0.000009836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012274 RMS 0.000005142 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= -8.78D-07 DEPred=-7.12D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.82D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00231 0.00252 0.00650 0.01706 0.01741 Eigenvalues --- 0.03138 0.03198 0.03198 0.03289 0.04027 Eigenvalues --- 0.04051 0.04830 0.05391 0.09242 0.09338 Eigenvalues --- 0.12823 0.12843 0.14706 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16110 0.21658 0.21943 Eigenvalues --- 0.22000 0.22058 0.27267 0.29941 0.31475 Eigenvalues --- 0.34935 0.35183 0.35562 0.35566 0.36354 Eigenvalues --- 0.36422 0.36655 0.36715 0.36807 0.37857 Eigenvalues --- 0.62903 0.68112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.28370778D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94765 0.11523 -0.08236 0.01650 0.00298 Iteration 1 RMS(Cart)= 0.00007257 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.74D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92480 0.00000 0.00003 -0.00002 0.00001 2.92481 R2 2.07285 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R3 2.08061 0.00000 -0.00002 0.00001 -0.00001 2.08061 R4 2.84239 0.00001 0.00005 0.00000 0.00005 2.84244 R5 2.08061 0.00000 -0.00002 0.00001 -0.00001 2.08061 R6 2.07285 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R7 2.84239 0.00001 0.00005 0.00000 0.00005 2.84244 R8 2.51990 -0.00001 0.00002 -0.00003 -0.00001 2.51989 R9 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R10 2.05382 0.00000 0.00001 0.00000 0.00001 2.05382 R11 2.05681 0.00000 0.00001 0.00000 0.00001 2.05682 R12 2.51990 -0.00001 0.00002 -0.00003 -0.00001 2.51989 R13 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R14 2.05382 0.00000 0.00001 0.00000 0.00001 2.05382 R15 2.05681 0.00000 0.00001 0.00000 0.00001 2.05682 A1 1.90913 0.00000 -0.00001 -0.00002 -0.00003 1.90910 A2 1.89269 0.00000 0.00000 0.00000 0.00000 1.89269 A3 1.96640 -0.00001 -0.00006 -0.00001 -0.00008 1.96632 A4 1.86073 0.00000 0.00007 0.00000 0.00007 1.86079 A5 1.92105 0.00000 0.00002 -0.00003 -0.00001 1.92105 A6 1.91063 0.00001 -0.00001 0.00007 0.00006 1.91069 A7 1.89269 0.00000 0.00000 0.00000 0.00000 1.89269 A8 1.90913 0.00000 -0.00001 -0.00002 -0.00003 1.90910 A9 1.96640 -0.00001 -0.00006 -0.00001 -0.00008 1.96632 A10 1.86073 0.00000 0.00007 0.00000 0.00007 1.86079 A11 1.91063 0.00001 -0.00001 0.00007 0.00006 1.91069 A12 1.92105 0.00000 0.00002 -0.00003 -0.00001 1.92105 A13 2.18588 0.00000 -0.00002 0.00001 -0.00001 2.18587 A14 2.01995 -0.00001 -0.00003 -0.00004 -0.00006 2.01988 A15 2.07728 0.00001 0.00005 0.00002 0.00008 2.07736 A16 2.12700 0.00001 0.00000 0.00008 0.00007 2.12707 A17 2.12261 -0.00001 0.00003 -0.00005 -0.00003 2.12258 A18 2.03357 -0.00001 -0.00002 -0.00002 -0.00005 2.03352 A19 2.18588 0.00000 -0.00002 0.00001 -0.00001 2.18587 A20 2.01995 -0.00001 -0.00003 -0.00004 -0.00006 2.01988 A21 2.07728 0.00001 0.00005 0.00002 0.00008 2.07736 A22 2.12700 0.00001 0.00000 0.00008 0.00007 2.12707 A23 2.12261 -0.00001 0.00003 -0.00005 -0.00003 2.12258 A24 2.03357 -0.00001 -0.00002 -0.00002 -0.00005 2.03352 D1 3.10623 0.00000 -0.00017 0.00012 -0.00005 3.10618 D2 1.08337 0.00000 -0.00025 0.00014 -0.00011 1.08326 D3 -1.05924 0.00000 -0.00022 0.00020 -0.00002 -1.05926 D4 -1.15410 0.00000 -0.00009 0.00011 0.00001 -1.15408 D5 3.10623 0.00000 -0.00017 0.00012 -0.00005 3.10618 D6 0.96362 0.00000 -0.00014 0.00018 0.00004 0.96366 D7 0.96362 0.00000 -0.00014 0.00018 0.00004 0.96366 D8 -1.05924 0.00000 -0.00022 0.00020 -0.00002 -1.05926 D9 3.08134 0.00000 -0.00019 0.00026 0.00007 3.08141 D10 2.08034 0.00000 -0.00007 0.00004 -0.00003 2.08031 D11 -1.04739 0.00000 -0.00013 -0.00005 -0.00018 -1.04758 D12 -0.05558 0.00001 -0.00002 0.00010 0.00008 -0.05550 D13 3.09987 0.00000 -0.00009 0.00001 -0.00008 3.09979 D14 -2.09536 0.00000 -0.00011 0.00008 -0.00003 -2.09540 D15 1.06009 -0.00001 -0.00018 -0.00002 -0.00019 1.05990 D16 2.08034 0.00000 -0.00007 0.00004 -0.00003 2.08031 D17 -1.04739 0.00000 -0.00013 -0.00005 -0.00018 -1.04758 D18 -2.09536 0.00000 -0.00011 0.00008 -0.00003 -2.09540 D19 1.06009 -0.00001 -0.00018 -0.00002 -0.00019 1.05990 D20 -0.05558 0.00001 -0.00002 0.00010 0.00008 -0.05550 D21 3.09987 0.00000 -0.00009 0.00001 -0.00008 3.09979 D22 -3.13485 -0.00001 -0.00006 -0.00010 -0.00016 -3.13501 D23 0.01130 0.00000 0.00001 0.00003 0.00005 0.01134 D24 -0.00754 0.00000 0.00001 0.00000 0.00000 -0.00754 D25 3.13861 0.00001 0.00008 0.00013 0.00021 3.13882 D26 -3.13485 -0.00001 -0.00006 -0.00010 -0.00016 -3.13501 D27 0.01130 0.00000 0.00001 0.00003 0.00005 0.01134 D28 -0.00754 0.00000 0.00001 0.00000 0.00000 -0.00754 D29 3.13861 0.00001 0.00008 0.00013 0.00021 3.13882 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-9.396298D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5477 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.101 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5041 -DE/DX = 0.0 ! ! R5 R(2,5) 1.101 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5041 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.092 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0884 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.092 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3854 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4433 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.6664 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6117 -DE/DX = 0.0 ! ! A5 A(3,1,12) 110.0683 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.4709 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.4433 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3854 -DE/DX = 0.0 ! ! A9 A(1,2,7) 112.6664 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6117 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.4709 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.0683 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.2416 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.7344 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.0194 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8681 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6164 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.515 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.2416 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.7344 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.0194 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8681 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6164 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.515 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.974 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 62.0727 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -60.6898 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -66.1248 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 177.974 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 55.2115 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 55.2115 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -60.6898 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 176.5478 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 119.1946 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -60.0112 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -3.1845 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 177.6097 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -120.0556 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 60.7387 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 119.1946 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -60.0112 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -120.0556 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 60.7387 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -3.1845 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 177.6097 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.6139 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 0.6473 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.4321 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.8292 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.6139 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.6473 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4321 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.8292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571805 -0.293674 0.521451 2 6 0 -0.571805 -0.293674 -0.521451 3 1 0 0.481352 0.592916 1.160967 4 1 0 0.445229 -1.169014 1.177187 5 1 0 -0.445229 -1.169014 -1.177187 6 1 0 -0.481352 0.592916 -1.160967 7 6 0 -1.934908 -0.335482 0.113060 8 6 0 -2.875835 0.599601 -0.022695 9 1 0 -2.139681 -1.205969 0.739761 10 1 0 -3.842511 0.516258 0.466995 11 1 0 -2.715854 1.485426 -0.634550 12 6 0 1.934908 -0.335482 -0.113060 13 6 0 2.875835 0.599601 0.022695 14 1 0 2.139681 -1.205969 -0.739761 15 1 0 3.842511 0.516258 -0.466995 16 1 0 2.715854 1.485426 0.634550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547737 0.000000 3 H 1.096907 2.173870 0.000000 4 H 1.101014 2.164705 1.762376 0.000000 5 H 2.164705 1.101014 3.070816 2.517139 0.000000 6 H 2.173870 1.096907 2.513598 3.070816 1.762376 7 C 2.540107 1.504128 2.792551 2.737187 2.139780 8 C 3.602812 2.520962 3.559747 3.949326 3.220046 9 H 2.869163 2.209337 3.206745 2.621920 2.558754 10 H 4.488334 3.511485 4.379870 4.661461 4.133401 11 H 3.912830 2.788357 3.773935 4.507870 3.535004 12 C 1.504128 2.540107 2.144270 2.139780 2.737187 13 C 2.520962 3.602812 2.651274 3.220046 3.949326 14 H 2.209337 2.869163 3.098194 2.558754 2.621920 15 H 3.511485 4.488334 3.735441 4.133401 4.661461 16 H 2.788357 3.912830 2.463065 3.535004 4.507870 6 7 8 9 10 6 H 0.000000 7 C 2.144270 0.000000 8 C 2.651274 1.333474 0.000000 9 H 3.098194 1.091986 2.093644 0.000000 10 H 3.735441 2.118886 1.086832 2.437231 0.000000 11 H 2.463065 2.117665 1.088415 3.076412 1.849876 12 C 2.792551 3.876416 4.901611 4.252919 5.868602 13 C 3.559747 4.901611 5.751848 5.378630 6.733536 14 H 3.206745 4.252919 5.378630 4.527905 6.341052 15 H 4.379870 5.868602 6.733536 6.341052 7.741569 16 H 3.773935 5.021678 5.699442 5.552557 6.631705 11 12 13 14 15 11 H 0.000000 12 C 5.021678 0.000000 13 C 5.699442 1.333474 0.000000 14 H 5.552557 1.091986 2.093644 0.000000 15 H 6.631705 2.118886 1.086832 2.437231 0.000000 16 H 5.577999 2.117665 1.088415 3.076412 1.849876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422719 0.648213 -0.295513 2 6 0 -0.422719 -0.648213 -0.295513 3 1 0 1.068458 0.661770 0.591078 4 1 0 1.090276 0.628725 -1.170853 5 1 0 -1.090276 -0.628725 -1.170853 6 1 0 -1.068458 -0.661770 0.591078 7 6 0 0.422719 -1.891549 -0.337321 8 6 0 0.440031 -2.842061 0.597762 9 1 0 1.074193 -1.992885 -1.207807 10 1 0 1.078789 -3.717417 0.514420 11 1 0 -0.189587 -2.782548 1.483588 12 6 0 -0.422719 1.891549 -0.337321 13 6 0 -0.440031 2.842061 0.597762 14 1 0 -1.074193 1.992885 -1.207807 15 1 0 -1.078789 3.717417 0.514420 16 1 0 0.189587 2.782548 1.483588 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8037131 1.3822442 1.3451416 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63014 Alpha occ. eigenvalues -- -0.55410 -0.54936 -0.47638 -0.45425 -0.42852 Alpha occ. eigenvalues -- -0.42754 -0.38947 -0.36530 -0.35971 -0.33983 Alpha occ. eigenvalues -- -0.32886 -0.25965 -0.24550 Alpha virt. eigenvalues -- 0.01933 0.02839 0.10689 0.12475 0.12892 Alpha virt. eigenvalues -- 0.12983 0.15196 0.17363 0.18034 0.18179 Alpha virt. eigenvalues -- 0.19960 0.20476 0.24530 0.29823 0.30926 Alpha virt. eigenvalues -- 0.37478 0.37840 0.50006 0.50152 0.52785 Alpha virt. eigenvalues -- 0.53750 0.54771 0.58103 0.60541 0.61218 Alpha virt. eigenvalues -- 0.65027 0.67131 0.67552 0.68904 0.70419 Alpha virt. eigenvalues -- 0.71492 0.74653 0.82794 0.84892 0.85624 Alpha virt. eigenvalues -- 0.86674 0.88863 0.90234 0.90981 0.93431 Alpha virt. eigenvalues -- 0.94673 0.94798 0.96724 0.98182 1.12229 Alpha virt. eigenvalues -- 1.13536 1.21583 1.23943 1.27473 1.35271 Alpha virt. eigenvalues -- 1.44360 1.48253 1.52645 1.52881 1.62172 Alpha virt. eigenvalues -- 1.68752 1.70496 1.80197 1.85685 1.86617 Alpha virt. eigenvalues -- 1.92442 1.92980 1.98325 1.99649 2.05649 Alpha virt. eigenvalues -- 2.05680 2.14767 2.18880 2.24133 2.25383 Alpha virt. eigenvalues -- 2.34358 2.35158 2.43026 2.45002 2.53009 Alpha virt. eigenvalues -- 2.60305 2.61656 2.74829 2.81636 2.86259 Alpha virt. eigenvalues -- 2.93104 4.10223 4.13136 4.18585 4.32560 Alpha virt. eigenvalues -- 4.39040 4.51438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057366 0.350903 0.366380 0.365670 -0.046363 -0.036616 2 C 0.350903 5.057366 -0.036616 -0.046363 0.365670 0.366380 3 H 0.366380 -0.036616 0.587654 -0.035355 0.005781 -0.004920 4 H 0.365670 -0.046363 -0.035355 0.605617 -0.004216 0.005781 5 H -0.046363 0.365670 0.005781 -0.004216 0.605617 -0.035355 6 H -0.036616 0.366380 -0.004920 0.005781 -0.035355 0.587654 7 C -0.040648 0.385979 0.000821 -0.002587 -0.033931 -0.037111 8 C -0.001322 -0.032842 0.001436 0.000133 0.000647 -0.006359 9 H -0.002088 -0.057110 -0.000162 0.004504 -0.001787 0.005275 10 H -0.000103 0.004939 -0.000044 0.000006 -0.000214 0.000060 11 H 0.000173 -0.012194 0.000069 0.000020 0.000166 0.006864 12 C 0.385979 -0.040648 -0.037111 -0.033931 -0.002587 0.000821 13 C -0.032842 -0.001322 -0.006359 0.000647 0.000133 0.001436 14 H -0.057110 -0.002088 0.005275 -0.001787 0.004504 -0.000162 15 H 0.004939 -0.000103 0.000060 -0.000214 0.000006 -0.000044 16 H -0.012194 0.000173 0.006864 0.000166 0.000020 0.000069 7 8 9 10 11 12 1 C -0.040648 -0.001322 -0.002088 -0.000103 0.000173 0.385979 2 C 0.385979 -0.032842 -0.057110 0.004939 -0.012194 -0.040648 3 H 0.000821 0.001436 -0.000162 -0.000044 0.000069 -0.037111 4 H -0.002587 0.000133 0.004504 0.000006 0.000020 -0.033931 5 H -0.033931 0.000647 -0.001787 -0.000214 0.000166 -0.002587 6 H -0.037111 -0.006359 0.005275 0.000060 0.006864 0.000821 7 C 4.772219 0.687049 0.366162 -0.024989 -0.035141 0.004139 8 C 0.687049 5.004146 -0.047008 0.365697 0.368826 -0.000014 9 H 0.366162 -0.047008 0.611335 -0.008271 0.006127 -0.000020 10 H -0.024989 0.365697 -0.008271 0.568604 -0.043702 0.000002 11 H -0.035141 0.368826 0.006127 -0.043702 0.573558 -0.000008 12 C 0.004139 -0.000014 -0.000020 0.000002 -0.000008 4.772219 13 C -0.000014 0.000002 -0.000001 0.000000 -0.000001 0.687049 14 H -0.000020 -0.000001 0.000004 0.000000 0.000000 0.366162 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024989 16 H -0.000008 -0.000001 0.000000 0.000000 0.000000 -0.035141 13 14 15 16 1 C -0.032842 -0.057110 0.004939 -0.012194 2 C -0.001322 -0.002088 -0.000103 0.000173 3 H -0.006359 0.005275 0.000060 0.006864 4 H 0.000647 -0.001787 -0.000214 0.000166 5 H 0.000133 0.004504 0.000006 0.000020 6 H 0.001436 -0.000162 -0.000044 0.000069 7 C -0.000014 -0.000020 0.000002 -0.000008 8 C 0.000002 -0.000001 0.000000 -0.000001 9 H -0.000001 0.000004 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.687049 0.366162 -0.024989 -0.035141 13 C 5.004146 -0.047008 0.365697 0.368826 14 H -0.047008 0.611335 -0.008271 0.006127 15 H 0.365697 -0.008271 0.568604 -0.043702 16 H 0.368826 0.006127 -0.043702 0.573558 Mulliken charges: 1 1 C -0.302124 2 C -0.302124 3 H 0.146225 4 H 0.141910 5 H 0.141910 6 H 0.146225 7 C -0.041922 8 C -0.340388 9 H 0.123040 10 H 0.138016 11 H 0.135243 12 C -0.041922 13 C -0.340388 14 H 0.123040 15 H 0.138016 16 H 0.135243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013989 2 C -0.013989 7 C 0.081118 8 C -0.067128 12 C 0.081118 13 C -0.067128 Electronic spatial extent (au): = 912.2533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2603 Tot= 0.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7574 YY= -39.0059 ZZ= -36.7821 XY= -1.4497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5756 YY= -0.8241 ZZ= 1.3997 XY= -1.4497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5195 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9966 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.0003 XYZ= 3.7037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.3509 YYYY= -1005.4640 ZZZZ= -121.0398 XXXY= 74.2414 XXXZ= 0.0000 YYYX= 34.2692 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.5187 XXZZ= -38.6234 YYZZ= -186.0282 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 26.8362 N-N= 2.116573886428D+02 E-N=-9.652859290256D+02 KE= 2.322229625197D+02 Symmetry A KE= 1.174776321127D+02 Symmetry B KE= 1.147453304071D+02 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RB3LYP|6-31G(d)|C6H10|SL4911|28-No v-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Anti_2_B3YLP||0,1|C, 0.5718054259,-0.2936741346,0.5214505661|C,-0.5718054233,-0.2936741354, -0.5214505648|H,0.4813519399,0.5929163381,1.160966589|H,0.4452285213,- 1.1690142852,1.1771866231|H,-0.4452285175,-1.1690142859,-1.1771866218| H,-0.4813519385,0.5929163374,-1.1609665877|C,-1.9349078763,-0.33548209 49,0.1130598713|C,-2.8758346081,0.5996009376,-0.0226953588|H,-2.139680 634,-1.2059685378,0.7397612093|H,-3.8425105741,0.5162584282,0.46699478 57|H,-2.7158542822,1.4854261685,-0.6345501043|C,1.9349078789,-0.335482 0922,-0.11305987|C,2.8758346094,0.5996009415,0.0226953601|H,2.13968063 78,-1.2059685349,-0.739761208|H,3.8425105755,0.5162584335,-0.466994784 4|H,2.7158542824,1.4854261722,0.6345501056||Version=EM64W-G09RevD.01|S tate=1-A|HF=-234.6118004|RMSD=2.920e-009|RMSF=9.836e-006|Dipole=0.,-0. 1024177,0.|Quadrupole=-0.2658076,1.0406364,-0.7748288,0.,-1.0513701,0. |PG=C02 [X(C6H10)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 09:02:49 2013.