Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 904. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\ANTI 1 C2 b3lyp.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.43127 -0.64556 -0.30857 H 1.08471 -0.62941 -1.17686 H 1.05802 -0.65106 0.57537 C -0.43127 0.64556 -0.30857 H -1.05802 0.65106 0.57537 H -1.08471 0.62941 -1.17686 C 0.43127 1.88287 -0.34698 C 0.50636 2.77523 0.61754 H 1.02822 2.00548 -1.23503 H 1.14724 3.63335 0.54676 H -0.07359 2.68633 1.51783 C -0.43127 -1.88287 -0.34698 C -0.50636 -2.77523 0.61754 H -1.14724 -3.63335 0.54676 H 0.07359 -2.68633 1.51783 H -1.02822 -2.00548 -1.23503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.0836 estimate D2E/DX2 ! ! R3 R(1,4) 1.5527 estimate D2E/DX2 ! ! R4 R(1,12) 1.5088 estimate D2E/DX2 ! ! R5 R(4,5) 1.0836 estimate D2E/DX2 ! ! R6 R(4,6) 1.0868 estimate D2E/DX2 ! ! R7 R(4,7) 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(12,16) 1.077 estimate D2E/DX2 ! ! R14 R(13,14) 1.0734 estimate D2E/DX2 ! ! R15 R(13,15) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7007 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7614 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.6073 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.9966 estimate D2E/DX2 ! ! A5 A(3,1,12) 110.32 estimate D2E/DX2 ! ! A6 A(4,1,12) 111.367 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.9966 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.7614 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.367 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7007 estimate D2E/DX2 ! ! A11 A(5,4,7) 110.32 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.6073 estimate D2E/DX2 ! ! A13 A(4,7,8) 124.7489 estimate D2E/DX2 ! ! A14 A(4,7,9) 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(1,12,16) 115.5438 estimate D2E/DX2 ! ! A21 A(13,12,16) 119.6988 estimate D2E/DX2 ! ! A22 A(12,13,14) 121.8563 estimate D2E/DX2 ! ! A23 A(12,13,15) 121.809 estimate D2E/DX2 ! ! A24 A(14,13,15) 116.3343 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.915 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 64.9209 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -55.9732 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.751 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -177.915 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 61.1909 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 61.1909 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -55.9732 estimate D2E/DX2 ! ! D9 D(12,1,4,7) -176.8673 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 124.5169 estimate D2E/DX2 ! ! D11 D(2,1,12,16) -56.5489 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 6.0863 estimate D2E/DX2 ! ! D13 D(3,1,12,16) -174.9795 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -115.0858 estimate D2E/DX2 ! ! D15 D(4,1,12,16) 63.8484 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -115.0858 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 63.8484 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 6.0863 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -174.9795 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 124.5169 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -56.5489 estimate D2E/DX2 ! ! D22 D(4,7,8,10) 179.1325 estimate D2E/DX2 ! ! D23 D(4,7,8,11) -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(1,12,13,14) 179.1325 estimate D2E/DX2 ! ! D27 D(1,12,13,15) -1.0947 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.2396 estimate D2E/DX2 ! ! D29 D(16,12,13,15) -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 0.431269 -0.645560 -0.308571 2 1 0 1.084709 -0.629405 -1.176863 3 1 0 1.058017 -0.651055 0.575374 4 6 0 -0.431269 0.645560 -0.308571 5 1 0 -1.058017 0.651055 0.575374 6 1 0 -1.084709 0.629405 -1.176863 7 6 0 0.431269 1.882869 -0.346978 8 6 0 0.506356 2.775225 0.617537 9 1 0 1.028221 2.005475 -1.235026 10 1 0 1.147240 3.633352 0.546762 11 1 0 -0.073585 2.686331 1.517829 12 6 0 -0.431269 -1.882869 -0.346978 13 6 0 -0.506356 -2.775225 0.617537 14 1 0 -1.147240 -3.633352 0.546762 15 1 0 0.073585 -2.686331 1.517829 16 1 0 -1.028221 -2.005475 -1.235026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086819 0.000000 3 H 1.083606 1.752574 0.000000 4 C 1.552727 2.162789 2.163456 0.000000 5 H 2.163456 3.049785 2.484570 1.083606 0.000000 6 H 2.162789 2.508182 3.049785 1.086819 1.752574 7 C 2.528721 2.725291 2.768450 1.508768 2.141512 8 C 3.544726 3.891769 3.470663 2.504454 2.638397 9 H 2.871003 2.636127 3.214901 2.199500 3.076425 10 H 4.421911 4.598466 4.285431 3.485712 3.709188 11 H 3.833029 4.426863 3.647861 2.761960 2.449424 12 C 1.508768 2.134964 2.141512 2.528721 2.768450 13 C 2.504454 3.218059 2.638397 3.544726 3.470663 14 H 3.485712 4.120216 3.709188 4.421911 4.285431 15 H 2.761960 3.537610 2.449424 3.833029 3.647861 16 H 2.199500 2.522187 3.076425 2.871003 3.214901 6 7 8 9 10 6 H 0.000000 7 C 2.134964 0.000000 8 C 3.218059 1.316141 0.000000 9 H 2.522187 1.077039 2.072884 0.000000 10 H 4.120216 2.091788 1.073370 2.416385 0.000000 11 H 3.537610 2.092351 1.074597 3.042327 1.824893 12 C 2.725291 3.863257 4.848430 4.247112 5.806820 13 C 3.891769 4.848430 5.642081 5.351823 6.618855 14 H 4.598466 5.806820 6.618855 6.301093 7.620343 15 H 4.426863 4.948033 5.552154 5.522914 6.483371 16 H 2.636127 4.247112 5.351823 4.507402 6.301093 11 12 13 14 15 11 H 0.000000 12 C 4.948033 0.000000 13 C 5.552154 1.316141 0.000000 14 H 6.483371 2.091788 1.073370 0.000000 15 H 5.374677 2.092351 1.074597 1.824893 0.000000 16 H 5.522914 1.077039 2.072884 2.416385 3.042327 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 -0.431269 0.645560 -0.308571 2 1 0 -1.084709 0.629405 -1.176863 3 1 0 -1.058017 0.651055 0.575374 4 6 0 0.431269 -0.645560 -0.308571 5 1 0 1.058017 -0.651055 0.575374 6 1 0 1.084709 -0.629405 -1.176863 7 6 0 -0.431269 -1.882869 -0.346978 8 6 0 -0.506356 -2.775225 0.617537 9 1 0 -1.028221 -2.005475 -1.235026 10 1 0 -1.147240 -3.633352 0.546762 11 1 0 0.073585 -2.686331 1.517829 12 6 0 0.431269 1.882869 -0.346978 13 6 0 0.506356 2.775225 0.617537 14 1 0 1.147240 3.633352 0.546762 15 1 0 -0.073585 2.686331 1.517829 16 1 0 1.028221 2.005475 -1.235026 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120077 1.4222006 1.3776491 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 213.2974749353 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) = -234.609638814 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 -10.18220 -10.18220 -10.17001 Alpha occ. eigenvalues -- -10.17001 -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 -0.36739 -0.35985 -0.34212 Alpha occ. eigenvalues -- -0.32620 -0.26248 -0.24658 Alpha virt. eigenvalues -- 0.02367 0.03337 0.10821 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 0.49833 0.52808 Alpha virt. eigenvalues -- 0.53601 0.54756 0.58156 0.60574 0.60894 Alpha virt. eigenvalues -- 0.65547 0.67532 0.68165 0.69678 0.70082 Alpha virt. eigenvalues -- 0.71823 0.75196 0.83732 0.85549 0.86372 Alpha virt. eigenvalues -- 0.87382 0.89744 0.91389 0.91705 0.94663 Alpha virt. eigenvalues -- 0.95492 0.95775 0.97608 0.99516 1.12939 Alpha virt. eigenvalues -- 1.14881 1.22222 1.24706 1.28755 1.36330 Alpha virt. eigenvalues -- 1.44214 1.49036 1.51625 1.53306 1.61911 Alpha virt. eigenvalues -- 1.68798 1.70918 1.80799 1.84762 1.87865 Alpha virt. eigenvalues -- 1.93884 1.94141 1.99599 2.00546 2.06588 Alpha virt. eigenvalues -- 2.07562 2.15966 2.20110 2.25804 2.26966 Alpha virt. eigenvalues -- 2.35792 2.37528 2.45602 2.46311 2.52428 Alpha virt. eigenvalues -- 2.61382 2.63998 2.76571 2.82410 2.88650 Alpha virt. eigenvalues -- 2.94196 4.11627 4.14656 4.18995 4.33673 Alpha virt. eigenvalues -- 4.39744 4.51731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054320 0.366947 0.368008 0.354324 -0.036726 -0.045179 2 H 0.366947 0.601661 -0.035580 -0.045179 0.005924 -0.004243 3 H 0.368008 -0.035580 0.584641 -0.036726 -0.005133 0.005924 4 C 0.354324 -0.045179 -0.036726 5.054320 0.368008 0.366947 5 H -0.036726 0.005924 -0.005133 0.368008 0.584641 -0.035580 6 H -0.045179 -0.004243 0.005924 0.366947 -0.035580 0.601661 7 C -0.042875 -0.002549 0.000633 0.386857 -0.036407 -0.032928 8 C -0.002221 0.000121 0.001837 -0.033081 -0.006840 0.001348 9 H -0.001818 0.004258 -0.000174 -0.057435 0.005407 -0.002205 10 H -0.000112 0.000006 -0.000059 0.005382 0.000055 -0.000233 11 H 0.000209 0.000025 0.000107 -0.013381 0.007003 0.000189 12 C 0.386857 -0.032928 -0.036407 -0.042875 0.000633 -0.002549 13 C -0.033081 0.001348 -0.006840 -0.002221 0.001837 0.000121 14 H 0.005382 -0.000233 0.000055 -0.000112 -0.000059 0.000006 15 H -0.013381 0.000189 0.007003 0.000209 0.000107 0.000025 16 H -0.057435 -0.002205 0.005407 -0.001818 -0.000174 0.004258 7 8 9 10 11 12 1 C -0.042875 -0.002221 -0.001818 -0.000112 0.000209 0.386857 2 H -0.002549 0.000121 0.004258 0.000006 0.000025 -0.032928 3 H 0.000633 0.001837 -0.000174 -0.000059 0.000107 -0.036407 4 C 0.386857 -0.033081 -0.057435 0.005382 -0.013381 -0.042875 5 H -0.036407 -0.006840 0.005407 0.000055 0.007003 0.000633 6 H -0.032928 0.001348 -0.002205 -0.000233 0.000189 -0.002549 7 C 4.760147 0.698254 0.367926 -0.025273 -0.035311 0.004432 8 C 0.698254 4.990791 -0.048661 0.367076 0.370575 0.000010 9 H 0.367926 -0.048661 0.611812 -0.009076 0.006662 -0.000044 10 H -0.025273 0.367076 -0.009076 0.570724 -0.045683 0.000002 11 H -0.035311 0.370575 0.006662 -0.045683 0.574612 -0.000013 12 C 0.004432 0.000010 -0.000044 0.000002 -0.000013 4.760147 13 C 0.000010 0.000002 -0.000001 0.000000 -0.000002 0.698254 14 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.025273 15 H -0.000013 -0.000002 0.000000 0.000000 0.000000 -0.035311 16 H -0.000044 -0.000001 0.000005 0.000000 0.000000 0.367926 13 14 15 16 1 C -0.033081 0.005382 -0.013381 -0.057435 2 H 0.001348 -0.000233 0.000189 -0.002205 3 H -0.006840 0.000055 0.007003 0.005407 4 C -0.002221 -0.000112 0.000209 -0.001818 5 H 0.001837 -0.000059 0.000107 -0.000174 6 H 0.000121 0.000006 0.000025 0.004258 7 C 0.000010 0.000002 -0.000013 -0.000044 8 C 0.000002 0.000000 -0.000002 -0.000001 9 H -0.000001 0.000000 0.000000 0.000005 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000002 0.000000 0.000000 0.000000 12 C 0.698254 -0.025273 -0.035311 0.367926 13 C 4.990791 0.367076 0.370575 -0.048661 14 H 0.367076 0.570724 -0.045683 -0.009076 15 H 0.370575 -0.045683 0.574612 0.006662 16 H -0.048661 -0.009076 0.006662 0.611812 Mulliken charges: 1 1 C -0.303219 2 H 0.142439 3 H 0.147305 4 C -0.303219 5 H 0.147305 6 H 0.142439 7 C -0.042861 8 C -0.339208 9 H 0.123345 10 H 0.137191 11 H 0.135007 12 C -0.042861 13 C -0.339208 14 H 0.137191 15 H 0.135007 16 H 0.123345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013475 4 C -0.013475 7 C 0.080485 8 C -0.067010 12 C 0.080485 13 C -0.067010 Electronic spatial extent (au): = 892.7784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2760 Tot= 0.2760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7444 YY= -39.1083 ZZ= -36.3508 XY= 1.5150 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6766 YY= -1.0405 ZZ= 1.7171 XY= 1.5150 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4742 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9653 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.2430 XYZ= -3.0619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.7474 YYYY= -974.8457 ZZZZ= -123.4389 XXXY= -81.0647 XXXZ= 0.0000 YYYX= -41.9286 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.1362 XXZZ= -40.1048 YYZZ= -178.7490 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.2182 N-N= 2.132974749353D+02 E-N=-9.688002779752D+02 KE= 2.325008693512D+02 Symmetry A KE= 1.176044945455D+02 Symmetry B KE= 1.148963748057D+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 -0.015557783 -0.000827098 -0.000937036 2 1 0.005756994 0.000397353 -0.006259469 3 1 0.005445703 -0.000456469 0.006326075 4 6 0.015557783 0.000827098 -0.000937036 5 1 -0.005445703 0.000456469 0.006326075 6 1 -0.005756994 -0.000397353 -0.006259469 7 6 -0.009890804 -0.016500925 -0.006507768 8 6 0.001561794 0.008738580 0.007739490 9 1 0.005931839 0.001277684 -0.008251360 10 1 0.005980800 0.008067959 -0.000435815 11 1 -0.005464904 -0.000879748 0.008325884 12 6 0.009890804 0.016500925 -0.006507768 13 6 -0.001561794 -0.008738580 0.007739490 14 1 -0.005980800 -0.008067959 -0.000435815 15 1 0.005464904 0.000879748 0.008325884 16 1 -0.005931839 -0.001277684 -0.008251360 ------------------------------------------------------------------- Cartesian Forces: Max 0.016500925 RMS 0.007196783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022370918 RMS 0.005328637 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=-4.26057118D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02489528 RMS(Int)= 0.00010741 Iteration 2 RMS(Cart)= 0.00017176 RMS(Int)= 0.00001726 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001726 ClnCor: largest displacement from symmetrization is 3.21D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05379 0.00847 0.00000 0.02378 0.02378 2.07757 R2 2.04772 0.00831 0.00000 0.02310 0.02310 2.07082 R3 2.93423 -0.00005 0.00000 -0.00019 -0.00019 2.93404 R4 2.85116 -0.00052 0.00000 -0.00163 -0.00163 2.84953 R5 2.04772 0.00831 0.00000 0.02310 0.02310 2.07082 R6 2.05379 0.00847 0.00000 0.02378 0.02378 2.07757 R7 2.85116 -0.00052 0.00000 -0.00163 -0.00163 2.84953 R8 2.48715 0.02237 0.00000 0.03533 0.03533 2.52247 R9 2.03531 0.01024 0.00000 0.02783 0.02783 2.06314 R10 2.02838 0.01005 0.00000 0.02699 0.02699 2.05537 R11 2.03069 0.01000 0.00000 0.02696 0.02696 2.05766 R12 2.48715 0.02237 0.00000 0.03533 0.03533 2.52247 R13 2.03531 0.01024 0.00000 0.02783 0.02783 2.06314 R14 2.02838 0.01005 0.00000 0.02699 0.02699 2.05537 R15 2.03069 0.01000 0.00000 0.02696 0.02696 2.05766 A1 1.87973 -0.00012 0.00000 -0.01004 -0.01005 1.86968 A2 1.89825 -0.00105 0.00000 -0.00493 -0.00495 1.89329 A3 1.91301 -0.00049 0.00000 -0.00018 -0.00018 1.91283 A4 1.90235 -0.00019 0.00000 0.00259 0.00257 1.90492 A5 1.92545 -0.00115 0.00000 -0.00410 -0.00416 1.92128 A6 1.94372 0.00291 0.00000 0.01578 0.01574 1.95946 A7 1.90235 -0.00019 0.00000 0.00259 0.00257 1.90492 A8 1.89825 -0.00105 0.00000 -0.00493 -0.00495 1.89329 A9 1.94372 0.00291 0.00000 0.01578 0.01574 1.95946 A10 1.87973 -0.00012 0.00000 -0.01004 -0.01005 1.86968 A11 1.92545 -0.00115 0.00000 -0.00410 -0.00416 1.92128 A12 1.91301 -0.00049 0.00000 -0.00018 -0.00018 1.91283 A13 2.17728 0.00162 0.00000 0.00723 0.00723 2.18451 A14 2.01662 -0.00055 0.00000 -0.00202 -0.00202 2.01460 A15 2.08914 -0.00108 0.00000 -0.00525 -0.00525 2.08389 A16 2.12679 0.00036 0.00000 0.00219 0.00219 2.12898 A17 2.12597 -0.00027 0.00000 -0.00165 -0.00165 2.12432 A18 2.03042 -0.00009 0.00000 -0.00054 -0.00054 2.02988 A19 2.17728 0.00162 0.00000 0.00723 0.00723 2.18451 A20 2.01662 -0.00055 0.00000 -0.00202 -0.00202 2.01460 A21 2.08914 -0.00108 0.00000 -0.00525 -0.00525 2.08389 A22 2.12679 0.00036 0.00000 0.00219 0.00219 2.12898 A23 2.12597 -0.00027 0.00000 -0.00165 -0.00165 2.12432 A24 2.03042 -0.00009 0.00000 -0.00054 -0.00054 2.02988 D1 -3.10520 0.00007 0.00000 -0.00006 -0.00008 -3.10528 D2 1.13308 0.00091 0.00000 0.01327 0.01326 1.14634 D3 -0.97692 0.00038 0.00000 0.00680 0.00682 -0.97010 D4 -1.06030 -0.00076 0.00000 -0.01338 -0.01342 -1.07372 D5 -3.10520 0.00007 0.00000 -0.00006 -0.00008 -3.10528 D6 1.06798 -0.00045 0.00000 -0.00653 -0.00652 1.06146 D7 1.06798 -0.00045 0.00000 -0.00653 -0.00652 1.06146 D8 -0.97692 0.00038 0.00000 0.00680 0.00682 -0.97010 D9 -3.08692 -0.00014 0.00000 0.00033 0.00038 -3.08654 D10 2.17323 -0.00055 0.00000 -0.01601 -0.01601 2.15722 D11 -0.98697 -0.00060 0.00000 -0.01838 -0.01839 -1.00536 D12 0.10623 0.00060 0.00000 -0.00111 -0.00112 0.10511 D13 -3.05397 0.00055 0.00000 -0.00348 -0.00350 -3.05747 D14 -2.00863 -0.00032 0.00000 -0.01216 -0.01214 -2.02077 D15 1.11436 -0.00037 0.00000 -0.01454 -0.01452 1.09984 D16 -2.00863 -0.00032 0.00000 -0.01216 -0.01214 -2.02077 D17 1.11436 -0.00037 0.00000 -0.01454 -0.01452 1.09984 D18 0.10623 0.00060 0.00000 -0.00111 -0.00112 0.10511 D19 -3.05397 0.00055 0.00000 -0.00348 -0.00350 -3.05747 D20 2.17323 -0.00055 0.00000 -0.01601 -0.01601 2.15722 D21 -0.98697 -0.00060 0.00000 -0.01838 -0.01839 -1.00536 D22 3.12645 -0.00008 0.00000 -0.00274 -0.00274 3.12371 D23 -0.01911 -0.00006 0.00000 -0.00228 -0.00228 -0.02139 D24 0.00418 -0.00003 0.00000 -0.00031 -0.00031 0.00387 D25 -3.14138 -0.00002 0.00000 0.00015 0.00015 -3.14123 D26 3.12645 -0.00008 0.00000 -0.00274 -0.00274 3.12371 D27 -0.01911 -0.00006 0.00000 -0.00228 -0.00228 -0.02139 D28 0.00418 -0.00003 0.00000 -0.00031 -0.00031 0.00387 D29 -3.14138 -0.00002 0.00000 0.00015 0.00015 -3.14123 Item Value Threshold Converged? Maximum Force 0.022371 0.000450 NO RMS Force 0.005329 0.000300 NO Maximum Displacement 0.078821 0.001800 NO RMS Displacement 0.024905 0.001200 NO Predicted change in Energy=-2.157316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422893 -0.651018 -0.309055 2 1 0 1.086909 -0.635185 -1.185137 3 1 0 1.062660 -0.663961 0.580536 4 6 0 -0.422893 0.651018 -0.309055 5 1 0 -1.062660 0.663961 0.580536 6 1 0 -1.086909 0.635185 -1.185137 7 6 0 0.435598 1.890088 -0.347461 8 6 0 0.505901 2.806901 0.620161 9 1 0 1.049861 2.007243 -1.242398 10 1 0 1.156774 3.675062 0.544991 11 1 0 -0.089369 2.727335 1.528428 12 6 0 -0.435598 -1.890088 -0.347461 13 6 0 -0.505901 -2.806901 0.620161 14 1 0 -1.156774 -3.675062 0.544991 15 1 0 0.089369 -2.727335 1.528428 16 1 0 -1.049861 -2.007243 -1.242398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099403 0.000000 3 H 1.095829 1.766074 0.000000 4 C 1.552627 2.168257 2.174260 0.000000 5 H 2.174260 3.070183 2.506064 1.095829 0.000000 6 H 2.168257 2.517801 3.070183 1.099403 1.766074 7 C 2.541428 2.739144 2.788826 1.507905 2.146938 8 C 3.581555 3.929965 3.515456 2.524665 2.655964 9 H 2.886273 2.643308 3.233973 2.208954 3.096811 10 H 4.470229 4.645046 4.340189 3.517042 3.740840 11 H 3.879694 4.478125 3.704937 2.792610 2.470487 12 C 1.507905 2.143481 2.146938 2.541428 2.788826 13 C 2.524665 3.242298 2.655964 3.581555 3.515456 14 H 3.517042 4.155516 3.740840 4.470229 4.340189 15 H 2.792610 3.568699 2.470487 3.879694 3.704937 16 H 2.208954 2.540002 3.096811 2.886273 3.233973 6 7 8 9 10 6 H 0.000000 7 C 2.143481 0.000000 8 C 3.242298 1.334834 0.000000 9 H 2.540002 1.091767 2.098683 0.000000 10 H 4.155516 2.121957 1.087653 2.447000 0.000000 11 H 3.568699 2.120267 1.088864 3.081209 1.848839 12 C 2.739144 3.879267 4.887169 4.265758 5.856878 13 C 3.929965 4.887169 5.704255 5.391243 6.692234 14 H 4.645046 5.856878 6.692234 6.352369 7.705637 15 H 4.478125 4.995941 5.623719 5.569223 6.564845 16 H 2.643308 4.265758 5.391243 4.530445 6.352369 11 12 13 14 15 11 H 0.000000 12 C 4.995941 0.000000 13 C 5.623719 1.334834 0.000000 14 H 6.564845 2.121957 1.087653 0.000000 15 H 5.457598 2.120267 1.088864 1.848839 0.000000 16 H 5.569223 1.091767 2.098683 2.447000 3.081209 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 -0.426143 0.648895 -0.309415 2 1 0 -1.090071 0.629742 -1.185498 3 1 0 -1.065966 0.658639 0.580176 4 6 0 0.426143 -0.648895 -0.309415 5 1 0 1.065966 -0.658639 0.580176 6 1 0 1.090071 -0.629742 -1.185498 7 6 0 -0.426143 -1.892242 -0.347822 8 6 0 -0.491861 -2.809396 0.619801 9 1 0 -1.039812 -2.012467 -1.242758 10 1 0 -1.138385 -3.680800 0.544631 11 1 0 0.103004 -2.726854 1.528067 12 6 0 0.426143 1.892242 -0.347822 13 6 0 0.491861 2.809396 0.619801 14 1 0 1.138385 3.680800 0.544631 15 1 0 -0.103004 2.726854 1.528067 16 1 0 1.039812 2.012467 -1.242758 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3437353 1.3975445 1.3535552 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 211.6234211448 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\yhl211\year 3\phy computational\ANTI 1 C2 b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002608 Ang= -0.30 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) = -234.611704039 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 -0.003587154 -0.000327294 0.000343373 2 1 0.000737788 -0.000097756 -0.000177171 3 1 0.000631706 -0.000018954 0.000092931 4 6 0.003587154 0.000327294 0.000343373 5 1 -0.000631706 0.000018954 0.000092931 6 1 -0.000737788 0.000097756 -0.000177171 7 6 -0.001447799 -0.000947741 0.001129195 8 6 0.000227901 -0.000359515 -0.001068350 9 1 0.000438280 0.000532158 0.000329337 10 1 -0.000321746 -0.000429861 -0.000306469 11 1 0.000066375 -0.000301222 -0.000342847 12 6 0.001447799 0.000947741 0.001129195 13 6 -0.000227901 0.000359515 -0.001068350 14 1 0.000321746 0.000429861 -0.000306469 15 1 -0.000066375 0.000301222 -0.000342847 16 1 -0.000438280 -0.000532158 0.000329337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003587154 RMS 0.000932216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001995647 RMS 0.000581892 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3715D-01 Trust test= 9.57D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00650 0.01714 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04087 Eigenvalues --- 0.04090 0.05357 0.05417 0.09242 0.09253 Eigenvalues --- 0.12784 0.12787 0.15917 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21955 Eigenvalues --- 0.22001 0.22003 0.27316 0.30885 0.31475 Eigenvalues --- 0.34781 0.35183 0.35461 0.35562 0.36353 Eigenvalues --- 0.36354 0.36655 0.36704 0.36807 0.37735 Eigenvalues --- 0.62903 0.67207 RFO step: Lambda=-1.03842808D-04 EMin= 2.29998976D-03 Quartic linear search produced a step of -0.01636. Iteration 1 RMS(Cart)= 0.01559535 RMS(Int)= 0.00008505 Iteration 2 RMS(Cart)= 0.00013727 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000367 ClnCor: largest displacement from symmetrization is 2.17D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07757 0.00059 -0.00039 0.00253 0.00214 2.07971 R2 2.07082 0.00044 -0.00038 0.00210 0.00172 2.07254 R3 2.93404 -0.00153 0.00000 -0.00551 -0.00550 2.92854 R4 2.84953 -0.00182 0.00003 -0.00575 -0.00572 2.84380 R5 2.07082 0.00044 -0.00038 0.00210 0.00172 2.07254 R6 2.07757 0.00059 -0.00039 0.00253 0.00214 2.07971 R7 2.84953 -0.00182 0.00003 -0.00575 -0.00572 2.84380 R8 2.52247 -0.00200 -0.00058 -0.00178 -0.00236 2.52011 R9 2.06314 0.00003 -0.00046 0.00114 0.00068 2.06382 R10 2.05537 -0.00051 -0.00044 -0.00036 -0.00080 2.05457 R11 2.05766 -0.00030 -0.00044 0.00021 -0.00023 2.05742 R12 2.52247 -0.00200 -0.00058 -0.00178 -0.00236 2.52011 R13 2.06314 0.00003 -0.00046 0.00114 0.00068 2.06382 R14 2.05537 -0.00051 -0.00044 -0.00036 -0.00080 2.05457 R15 2.05766 -0.00030 -0.00044 0.00021 -0.00023 2.05742 A1 1.86968 -0.00025 0.00016 -0.00555 -0.00539 1.86429 A2 1.89329 -0.00004 0.00008 -0.00063 -0.00054 1.89275 A3 1.91283 -0.00014 0.00000 -0.00119 -0.00119 1.91163 A4 1.90492 0.00009 -0.00004 0.00228 0.00223 1.90714 A5 1.92128 -0.00006 0.00007 0.00120 0.00126 1.92254 A6 1.95946 0.00037 -0.00026 0.00344 0.00318 1.96264 A7 1.90492 0.00009 -0.00004 0.00228 0.00223 1.90714 A8 1.89329 -0.00004 0.00008 -0.00063 -0.00054 1.89275 A9 1.95946 0.00037 -0.00026 0.00344 0.00318 1.96264 A10 1.86968 -0.00025 0.00016 -0.00555 -0.00539 1.86429 A11 1.92128 -0.00006 0.00007 0.00120 0.00126 1.92254 A12 1.91283 -0.00014 0.00000 -0.00119 -0.00119 1.91163 A13 2.18451 0.00002 -0.00012 0.00039 0.00027 2.18478 A14 2.01460 0.00075 0.00003 0.00456 0.00459 2.01919 A15 2.08389 -0.00077 0.00009 -0.00489 -0.00480 2.07909 A16 2.12898 -0.00019 -0.00004 -0.00106 -0.00110 2.12788 A17 2.12432 -0.00026 0.00003 -0.00168 -0.00165 2.12267 A18 2.02988 0.00045 0.00001 0.00273 0.00274 2.03262 A19 2.18451 0.00002 -0.00012 0.00039 0.00027 2.18478 A20 2.01460 0.00075 0.00003 0.00456 0.00459 2.01919 A21 2.08389 -0.00077 0.00009 -0.00489 -0.00480 2.07909 A22 2.12898 -0.00019 -0.00004 -0.00106 -0.00110 2.12788 A23 2.12432 -0.00026 0.00003 -0.00168 -0.00165 2.12267 A24 2.02988 0.00045 0.00001 0.00273 0.00274 2.03262 D1 -3.10528 -0.00005 0.00000 0.00319 0.00319 -3.10209 D2 1.14634 0.00022 -0.00022 0.00891 0.00870 1.15504 D3 -0.97010 0.00018 -0.00011 0.00864 0.00853 -0.96157 D4 -1.07372 -0.00033 0.00022 -0.00252 -0.00231 -1.07603 D5 -3.10528 -0.00005 0.00000 0.00319 0.00319 -3.10209 D6 1.06146 -0.00009 0.00011 0.00292 0.00303 1.06449 D7 1.06146 -0.00009 0.00011 0.00292 0.00303 1.06449 D8 -0.97010 0.00018 -0.00011 0.00864 0.00853 -0.96157 D9 -3.08654 0.00015 -0.00001 0.00836 0.00836 -3.07818 D10 2.15722 -0.00031 0.00026 -0.02098 -0.02072 2.13650 D11 -1.00536 -0.00026 0.00030 -0.01774 -0.01743 -1.02279 D12 0.10511 0.00011 0.00002 -0.01421 -0.01420 0.09091 D13 -3.05747 0.00016 0.00006 -0.01097 -0.01091 -3.06837 D14 -2.02077 -0.00021 0.00020 -0.02034 -0.02014 -2.04091 D15 1.09984 -0.00016 0.00024 -0.01709 -0.01685 1.08299 D16 -2.02077 -0.00021 0.00020 -0.02034 -0.02014 -2.04091 D17 1.09984 -0.00016 0.00024 -0.01709 -0.01685 1.08299 D18 0.10511 0.00011 0.00002 -0.01421 -0.01420 0.09091 D19 -3.05747 0.00016 0.00006 -0.01097 -0.01091 -3.06837 D20 2.15722 -0.00031 0.00026 -0.02098 -0.02072 2.13650 D21 -1.00536 -0.00026 0.00030 -0.01774 -0.01743 -1.02279 D22 3.12371 0.00017 0.00004 0.00569 0.00573 3.12944 D23 -0.02139 0.00008 0.00004 0.00316 0.00319 -0.01820 D24 0.00387 0.00009 0.00001 0.00222 0.00223 0.00610 D25 -3.14123 0.00001 0.00000 -0.00032 -0.00031 -3.14154 D26 3.12371 0.00017 0.00004 0.00569 0.00573 3.12944 D27 -0.02139 0.00008 0.00004 0.00316 0.00319 -0.01820 D28 0.00387 0.00009 0.00001 0.00222 0.00223 0.00610 D29 -3.14123 0.00001 0.00000 -0.00032 -0.00031 -3.14154 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.036978 0.001800 NO RMS Displacement 0.015606 0.001200 NO Predicted change in Energy=-5.342131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418176 -0.652329 -0.299956 2 1 0 1.085945 -0.637895 -1.174630 3 1 0 1.060147 -0.670752 0.589072 4 6 0 -0.418176 0.652329 -0.299956 5 1 0 -1.060147 0.670752 0.589072 6 1 0 -1.085945 0.637895 -1.174630 7 6 0 0.441960 1.886375 -0.344047 8 6 0 0.502089 2.815506 0.610702 9 1 0 1.067666 1.995878 -1.232442 10 1 0 1.152294 3.682996 0.528465 11 1 0 -0.103462 2.746903 1.512900 12 6 0 -0.441960 -1.886375 -0.344047 13 6 0 -0.502089 -2.815506 0.610702 14 1 0 -1.152294 -3.682996 0.528465 15 1 0 0.103462 -2.746903 1.512900 16 1 0 -1.067666 -1.995878 -1.232442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100536 0.000000 3 H 1.096739 1.764197 0.000000 4 C 1.549715 2.166129 2.174017 0.000000 5 H 2.174017 3.070654 2.509040 1.096739 0.000000 6 H 2.166129 2.518879 3.070654 1.100536 1.764197 7 C 2.539198 2.734324 2.791373 1.504875 2.145875 8 C 3.586393 3.931194 3.530707 2.521016 2.653492 9 H 2.881729 2.634471 3.229378 2.209611 3.098622 10 H 4.474399 4.644893 4.355144 3.512492 3.737939 11 H 3.887586 4.482674 3.726635 2.787962 2.465585 12 C 1.504875 2.140810 2.145875 2.539198 2.791373 13 C 2.521016 3.232840 2.653492 3.586393 3.530707 14 H 3.512492 4.145225 3.737939 4.474399 4.355144 15 H 2.787962 3.554716 2.465585 3.887586 3.726635 16 H 2.209611 2.546664 3.098622 2.881729 3.229378 6 7 8 9 10 6 H 0.000000 7 C 2.140810 0.000000 8 C 3.232840 1.333584 0.000000 9 H 2.546664 1.092128 2.094958 0.000000 10 H 4.145225 2.119834 1.087230 2.440148 0.000000 11 H 3.554716 2.118075 1.088741 3.077739 1.849947 12 C 2.734324 3.874914 4.889832 4.259120 5.858397 13 C 3.931194 4.889832 5.719849 5.386161 6.706286 14 H 4.644893 5.858397 6.706286 6.346544 7.718093 15 H 4.482674 5.003009 5.649182 5.564221 6.588836 16 H 2.634471 4.259120 5.386161 4.527003 6.346544 11 12 13 14 15 11 H 0.000000 12 C 5.003009 0.000000 13 C 5.649182 1.333584 0.000000 14 H 6.588836 2.119834 1.087230 0.000000 15 H 5.497702 2.118075 1.088741 1.849947 0.000000 16 H 5.564221 1.092128 2.094958 2.440148 3.077739 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 -0.424269 0.648382 -0.300980 2 1 0 -1.091874 0.627694 -1.175655 3 1 0 -1.066385 0.660790 0.588047 4 6 0 0.424269 -0.648382 -0.300980 5 1 0 1.066385 -0.660790 0.588047 6 1 0 1.091874 -0.627694 -1.175655 7 6 0 -0.424269 -1.890433 -0.345071 8 6 0 -0.475690 -2.820086 0.609678 9 1 0 -1.048921 -2.005792 -1.233466 10 1 0 -1.117740 -3.693629 0.527440 11 1 0 0.129191 -2.745813 1.511875 12 6 0 0.424269 1.890433 -0.345071 13 6 0 0.475690 2.820086 0.609678 14 1 0 1.117740 3.693629 0.527440 15 1 0 -0.129191 2.745813 1.511875 16 1 0 1.048921 2.005792 -1.233466 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5534314 1.3932106 1.3519223 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 211.7482282484 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\yhl211\year 3\phy computational\ANTI 1 C2 b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002132 Ang= -0.24 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) = -234.611774860 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 -0.001131201 0.000104954 -0.000087386 2 1 0.000248886 -0.000041631 0.000055470 3 1 0.000075733 -0.000054726 -0.000080489 4 6 0.001131201 -0.000104954 -0.000087386 5 1 -0.000075733 0.000054726 -0.000080489 6 1 -0.000248886 0.000041631 0.000055470 7 6 -0.000357826 -0.000225502 0.000142087 8 6 -0.000020862 0.000303888 -0.000057202 9 1 0.000088956 0.000028466 0.000242608 10 1 -0.000158634 -0.000207207 -0.000061852 11 1 0.000145306 -0.000070067 -0.000153237 12 6 0.000357826 0.000225502 0.000142087 13 6 0.000020862 -0.000303888 -0.000057202 14 1 0.000158634 0.000207207 -0.000061852 15 1 -0.000145306 0.000070067 -0.000153237 16 1 -0.000088956 -0.000028466 0.000242608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131201 RMS 0.000278716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423519 RMS 0.000146594 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= -7.08D-05 DEPred=-5.34D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 5.6701D-01 1.9556D-01 Trust test= 1.33D+00 RLast= 6.52D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00466 0.00650 0.01704 0.01708 Eigenvalues --- 0.03139 0.03198 0.03198 0.03216 0.04058 Eigenvalues --- 0.04095 0.04997 0.05404 0.09172 0.09293 Eigenvalues --- 0.12762 0.12814 0.15727 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21273 0.21946 Eigenvalues --- 0.22000 0.22024 0.27133 0.31475 0.31789 Eigenvalues --- 0.34917 0.35183 0.35562 0.35612 0.36354 Eigenvalues --- 0.36437 0.36655 0.36719 0.36807 0.37409 Eigenvalues --- 0.62903 0.68070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.06619363D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51133 -0.51133 Iteration 1 RMS(Cart)= 0.01737162 RMS(Int)= 0.00013657 Iteration 2 RMS(Cart)= 0.00020772 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000365 ClnCor: largest displacement from symmetrization is 4.56D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07971 0.00011 0.00109 0.00001 0.00110 2.08081 R2 2.07254 -0.00002 0.00088 -0.00040 0.00048 2.07302 R3 2.92854 -0.00042 -0.00281 -0.00043 -0.00324 2.92529 R4 2.84380 -0.00032 -0.00293 0.00045 -0.00248 2.84133 R5 2.07254 -0.00002 0.00088 -0.00040 0.00048 2.07302 R6 2.07971 0.00011 0.00109 0.00001 0.00110 2.08081 R7 2.84380 -0.00032 -0.00293 0.00045 -0.00248 2.84133 R8 2.52011 -0.00018 -0.00121 0.00084 -0.00037 2.51974 R9 2.06382 -0.00014 0.00035 -0.00049 -0.00014 2.06368 R10 2.05457 -0.00026 -0.00041 -0.00044 -0.00085 2.05372 R11 2.05742 -0.00020 -0.00012 -0.00043 -0.00055 2.05688 R12 2.52011 -0.00018 -0.00121 0.00084 -0.00037 2.51974 R13 2.06382 -0.00014 0.00035 -0.00049 -0.00014 2.06368 R14 2.05457 -0.00026 -0.00041 -0.00044 -0.00085 2.05372 R15 2.05742 -0.00020 -0.00012 -0.00043 -0.00055 2.05688 A1 1.86429 -0.00007 -0.00275 -0.00141 -0.00416 1.86013 A2 1.89275 -0.00008 -0.00028 -0.00006 -0.00033 1.89242 A3 1.91163 -0.00007 -0.00061 0.00038 -0.00023 1.91140 A4 1.90714 0.00002 0.00114 0.00030 0.00144 1.90858 A5 1.92254 -0.00016 0.00064 -0.00161 -0.00097 1.92157 A6 1.96264 0.00034 0.00163 0.00222 0.00384 1.96648 A7 1.90714 0.00002 0.00114 0.00030 0.00144 1.90858 A8 1.89275 -0.00008 -0.00028 -0.00006 -0.00033 1.89242 A9 1.96264 0.00034 0.00163 0.00222 0.00384 1.96648 A10 1.86429 -0.00007 -0.00275 -0.00141 -0.00416 1.86013 A11 1.92254 -0.00016 0.00064 -0.00161 -0.00097 1.92157 A12 1.91163 -0.00007 -0.00061 0.00038 -0.00023 1.91140 A13 2.18478 0.00016 0.00014 0.00110 0.00123 2.18601 A14 2.01919 0.00007 0.00235 -0.00075 0.00159 2.02078 A15 2.07909 -0.00023 -0.00246 -0.00034 -0.00280 2.07629 A16 2.12788 -0.00006 -0.00056 -0.00017 -0.00074 2.12715 A17 2.12267 -0.00002 -0.00084 0.00033 -0.00051 2.12216 A18 2.03262 0.00009 0.00140 -0.00015 0.00125 2.03387 A19 2.18478 0.00016 0.00014 0.00110 0.00123 2.18601 A20 2.01919 0.00007 0.00235 -0.00075 0.00159 2.02078 A21 2.07909 -0.00023 -0.00246 -0.00034 -0.00280 2.07629 A22 2.12788 -0.00006 -0.00056 -0.00017 -0.00074 2.12715 A23 2.12267 -0.00002 -0.00084 0.00033 -0.00051 2.12216 A24 2.03262 0.00009 0.00140 -0.00015 0.00125 2.03387 D1 -3.10209 0.00001 0.00163 -0.00502 -0.00339 -3.10548 D2 1.15504 0.00012 0.00445 -0.00348 0.00097 1.15601 D3 -0.96157 0.00004 0.00436 -0.00535 -0.00098 -0.96255 D4 -1.07603 -0.00011 -0.00118 -0.00656 -0.00775 -1.08378 D5 -3.10209 0.00001 0.00163 -0.00502 -0.00339 -3.10548 D6 1.06449 -0.00007 0.00155 -0.00688 -0.00534 1.05915 D7 1.06449 -0.00007 0.00155 -0.00688 -0.00534 1.05915 D8 -0.96157 0.00004 0.00436 -0.00535 -0.00098 -0.96255 D9 -3.07818 -0.00003 0.00428 -0.00721 -0.00293 -3.08111 D10 2.13650 -0.00018 -0.01060 -0.01443 -0.02502 2.11147 D11 -1.02279 -0.00017 -0.00891 -0.01410 -0.02301 -1.04579 D12 0.09091 0.00003 -0.00726 -0.01200 -0.01926 0.07165 D13 -3.06837 0.00005 -0.00558 -0.01167 -0.01725 -3.08562 D14 -2.04091 -0.00011 -0.01030 -0.01278 -0.02308 -2.06399 D15 1.08299 -0.00010 -0.00862 -0.01245 -0.02106 1.06193 D16 -2.04091 -0.00011 -0.01030 -0.01278 -0.02308 -2.06399 D17 1.08299 -0.00010 -0.00862 -0.01245 -0.02106 1.06193 D18 0.09091 0.00003 -0.00726 -0.01200 -0.01926 0.07165 D19 -3.06837 0.00005 -0.00558 -0.01167 -0.01725 -3.08562 D20 2.13650 -0.00018 -0.01060 -0.01443 -0.02502 2.11147 D21 -1.02279 -0.00017 -0.00891 -0.01410 -0.02301 -1.04579 D22 3.12944 0.00004 0.00293 0.00037 0.00330 3.13273 D23 -0.01820 0.00007 0.00163 0.00269 0.00431 -0.01389 D24 0.00610 0.00002 0.00114 0.00003 0.00118 0.00727 D25 -3.14154 0.00005 -0.00016 0.00235 0.00219 -3.13935 D26 3.12944 0.00004 0.00293 0.00037 0.00330 3.13273 D27 -0.01820 0.00007 0.00163 0.00269 0.00431 -0.01389 D28 0.00610 0.00002 0.00114 0.00003 0.00118 0.00727 D29 -3.14154 0.00005 -0.00016 0.00235 0.00219 -3.13935 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.049066 0.001800 NO RMS Displacement 0.017384 0.001200 NO Predicted change in Energy=-1.808100D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412936 -0.654643 -0.296735 2 1 0 1.081372 -0.644534 -1.171696 3 1 0 1.058380 -0.677334 0.589990 4 6 0 -0.412936 0.654643 -0.296735 5 1 0 -1.058380 0.677334 0.589990 6 1 0 -1.081372 0.644534 -1.171696 7 6 0 0.450786 1.884657 -0.338686 8 6 0 0.495600 2.826047 0.604552 9 1 0 1.093630 1.983957 -1.215881 10 1 0 1.148109 3.691157 0.521442 11 1 0 -0.124772 2.768908 1.497078 12 6 0 -0.450786 -1.884657 -0.338686 13 6 0 -0.495600 -2.826047 0.604552 14 1 0 -1.148109 -3.691157 0.521442 15 1 0 0.124772 -2.768908 1.497078 16 1 0 -1.093630 -1.983957 -1.215881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101120 0.000000 3 H 1.096993 1.762141 0.000000 4 C 1.547998 2.164804 2.173756 0.000000 5 H 2.173756 3.070735 2.513126 1.096993 0.000000 6 H 2.164804 2.517769 3.070735 1.101120 1.762141 7 C 2.539929 2.736485 2.792025 1.503565 2.144213 8 C 3.596437 3.942476 3.548325 2.520466 2.651798 9 H 2.875827 2.628891 3.216345 2.209445 3.098319 10 H 4.482842 4.655039 4.369950 3.510939 3.735830 11 H 3.902256 4.497636 3.754896 2.787637 2.463558 12 C 1.503565 2.139934 2.144213 2.539929 2.792025 13 C 2.520466 3.225042 2.651798 3.596437 3.548325 14 H 3.510939 4.137537 3.735830 4.482842 4.369950 15 H 2.787637 3.542655 2.463558 3.902256 3.754896 16 H 2.209445 2.554729 3.098319 2.875827 3.216345 6 7 8 9 10 6 H 0.000000 7 C 2.139934 0.000000 8 C 3.225042 1.333388 0.000000 9 H 2.554729 1.092053 2.093020 0.000000 10 H 4.137537 2.118850 1.086780 2.436348 0.000000 11 H 3.542655 2.117356 1.088452 3.075841 1.850037 12 C 2.736485 3.875636 4.896537 4.256861 5.863957 13 C 3.942476 4.896537 5.738348 5.382914 6.721803 14 H 4.655039 5.863957 6.721803 6.344336 7.731183 15 H 4.497636 5.013181 5.677820 5.557748 6.612982 16 H 2.628891 4.256861 5.382914 4.530833 6.344336 11 12 13 14 15 11 H 0.000000 12 C 5.013181 0.000000 13 C 5.677820 1.333388 0.000000 14 H 6.612982 2.118850 1.086780 0.000000 15 H 5.543436 2.117356 1.088452 1.850037 0.000000 16 H 5.557748 1.092053 2.093020 2.436348 3.075841 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 -0.422647 0.648416 -0.298288 2 1 0 -1.090858 0.628346 -1.173249 3 1 0 -1.068358 0.661485 0.588437 4 6 0 0.422647 -0.648416 -0.298288 5 1 0 1.068358 -0.661485 0.588437 6 1 0 1.090858 -0.628346 -1.173249 7 6 0 -0.422647 -1.891166 -0.340239 8 6 0 -0.453425 -2.833120 0.602999 9 1 0 -1.063940 -2.000036 -1.217434 10 1 0 -1.092969 -3.707859 0.519889 11 1 0 0.166026 -2.766741 1.495525 12 6 0 0.422647 1.891166 -0.340239 13 6 0 0.453425 2.833120 0.602999 14 1 0 1.092969 3.707859 0.519889 15 1 0 -0.166026 2.766741 1.495525 16 1 0 1.063940 2.000036 -1.217434 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7048187 1.3868835 1.3479551 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 211.7219815725 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\yhl211\year 3\phy computational\ANTI 1 C2 b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002810 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) = -234.611795923 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.000431764 0.000263528 -0.000082183 2 1 -0.000072383 -0.000046907 0.000055286 3 1 -0.000104380 -0.000004119 0.000005036 4 6 -0.000431764 -0.000263528 -0.000082183 5 1 0.000104380 0.000004119 0.000005036 6 1 0.000072383 0.000046907 0.000055286 7 6 0.000314377 0.000190554 -0.000120767 8 6 -0.000143992 0.000032834 0.000104005 9 1 -0.000021720 -0.000118035 0.000015191 10 1 -0.000006180 0.000037449 0.000003718 11 1 0.000034499 0.000037246 0.000019715 12 6 -0.000314377 -0.000190554 -0.000120767 13 6 0.000143992 -0.000032834 0.000104005 14 1 0.000006180 -0.000037449 0.000003718 15 1 -0.000034499 -0.000037246 0.000019715 16 1 0.000021720 0.000118035 0.000015191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431764 RMS 0.000142225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250124 RMS 0.000066725 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= 7.71D-02 DXNew= 5.6701D-01 2.3141D-01 Trust test= 1.16D+00 RLast= 7.71D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00233 0.00325 0.00650 0.01695 0.01705 Eigenvalues --- 0.03129 0.03198 0.03198 0.03218 0.04026 Eigenvalues --- 0.04066 0.05392 0.05425 0.09205 0.09337 Eigenvalues --- 0.12844 0.12849 0.15962 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16830 0.21782 0.21941 Eigenvalues --- 0.22000 0.22117 0.27182 0.31475 0.33603 Eigenvalues --- 0.35183 0.35230 0.35562 0.35795 0.36354 Eigenvalues --- 0.36516 0.36655 0.36752 0.36807 0.37454 Eigenvalues --- 0.62903 0.69545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.27916115D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28743 -0.38122 0.09379 Iteration 1 RMS(Cart)= 0.00835843 RMS(Int)= 0.00002892 Iteration 2 RMS(Cart)= 0.00004515 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 ClnCor: largest displacement from symmetrization is 2.91D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08081 -0.00009 0.00012 -0.00014 -0.00002 2.08079 R2 2.07302 -0.00006 -0.00002 0.00003 0.00000 2.07302 R3 2.92529 0.00001 -0.00042 -0.00026 -0.00067 2.92462 R4 2.84133 0.00025 -0.00017 0.00049 0.00032 2.84164 R5 2.07302 -0.00006 -0.00002 0.00003 0.00000 2.07302 R6 2.08081 -0.00009 0.00012 -0.00014 -0.00002 2.08079 R7 2.84133 0.00025 -0.00017 0.00049 0.00032 2.84164 R8 2.51974 0.00016 0.00012 0.00001 0.00013 2.51986 R9 2.06368 -0.00004 -0.00010 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 0.00012 0.00001 0.00013 2.51986 R13 2.06368 -0.00004 -0.00010 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 1.86013 0.00003 -0.00069 0.00069 -0.00001 1.86013 A2 1.89242 0.00002 -0.00005 0.00015 0.00010 1.89252 A3 1.91140 -0.00001 0.00005 -0.00054 -0.00050 1.91090 A4 1.90858 0.00002 0.00020 0.00028 0.00049 1.90907 A5 1.92157 0.00000 -0.00040 0.00019 -0.00021 1.92136 A6 1.96648 -0.00005 0.00080 -0.00068 0.00012 1.96660 A7 1.90858 0.00002 0.00020 0.00028 0.00049 1.90907 A8 1.89242 0.00002 -0.00005 0.00015 0.00010 1.89252 A9 1.96648 -0.00005 0.00080 -0.00068 0.00012 1.96660 A10 1.86013 0.00003 -0.00069 0.00069 -0.00001 1.86013 A11 1.92157 0.00000 -0.00040 0.00019 -0.00021 1.92136 A12 1.91140 -0.00001 0.00005 -0.00054 -0.00050 1.91090 A13 2.18601 -0.00003 0.00033 -0.00039 -0.00006 2.18596 A14 2.02078 -0.00009 0.00003 -0.00026 -0.00023 2.02055 A15 2.07629 0.00012 -0.00035 0.00067 0.00031 2.07660 A16 2.12715 -0.00001 -0.00011 -0.00014 -0.00025 2.12690 A17 2.12216 0.00006 0.00001 0.00028 0.00029 2.12245 A18 2.03387 -0.00005 0.00010 -0.00015 -0.00004 2.03383 A19 2.18601 -0.00003 0.00033 -0.00039 -0.00006 2.18596 A20 2.02078 -0.00009 0.00003 -0.00026 -0.00023 2.02055 A21 2.07629 0.00012 -0.00035 0.00067 0.00031 2.07660 A22 2.12715 -0.00001 -0.00011 -0.00014 -0.00025 2.12690 A23 2.12216 0.00006 0.00001 0.00028 0.00029 2.12245 A24 2.03387 -0.00005 0.00010 -0.00015 -0.00004 2.03383 D1 -3.10548 0.00000 -0.00127 0.00191 0.00064 -3.10484 D2 1.15601 -0.00006 -0.00054 0.00086 0.00033 1.15633 D3 -0.96255 -0.00002 -0.00108 0.00189 0.00080 -0.96175 D4 -1.08378 0.00005 -0.00201 0.00296 0.00095 -1.08283 D5 -3.10548 0.00000 -0.00127 0.00191 0.00064 -3.10484 D6 1.05915 0.00003 -0.00182 0.00294 0.00112 1.06027 D7 1.05915 0.00003 -0.00182 0.00294 0.00112 1.06027 D8 -0.96255 -0.00002 -0.00108 0.00189 0.00080 -0.96175 D9 -3.08111 0.00001 -0.00163 0.00291 0.00128 -3.07982 D10 2.11147 -0.00004 -0.00525 -0.00592 -0.01116 2.10031 D11 -1.04579 -0.00002 -0.00498 -0.00439 -0.00937 -1.05517 D12 0.07165 -0.00006 -0.00421 -0.00653 -0.01074 0.06091 D13 -3.08562 -0.00004 -0.00393 -0.00501 -0.00895 -3.09457 D14 -2.06399 -0.00005 -0.00474 -0.00656 -0.01130 -2.07529 D15 1.06193 -0.00003 -0.00447 -0.00504 -0.00951 1.05242 D16 -2.06399 -0.00005 -0.00474 -0.00656 -0.01130 -2.07529 D17 1.06193 -0.00003 -0.00447 -0.00504 -0.00951 1.05242 D18 0.07165 -0.00006 -0.00421 -0.00653 -0.01074 0.06091 D19 -3.08562 -0.00004 -0.00393 -0.00501 -0.00895 -3.09457 D20 2.11147 -0.00004 -0.00525 -0.00592 -0.01116 2.10031 D21 -1.04579 -0.00002 -0.00498 -0.00439 -0.00937 -1.05517 D22 3.13273 0.00003 0.00041 0.00172 0.00213 3.13487 D23 -0.01389 0.00002 0.00094 0.00091 0.00186 -0.01203 D24 0.00727 0.00001 0.00013 0.00017 0.00029 0.00757 D25 -3.13935 0.00001 0.00066 -0.00064 0.00002 -3.13933 D26 3.13273 0.00003 0.00041 0.00172 0.00213 3.13487 D27 -0.01389 0.00002 0.00094 0.00091 0.00186 -0.01203 D28 0.00727 0.00001 0.00013 0.00017 0.00029 0.00757 D29 -3.13935 0.00001 0.00066 -0.00064 0.00002 -3.13933 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.022643 0.001800 NO RMS Displacement 0.008364 0.001200 NO Predicted change in Energy=-2.350266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411439 -0.655374 -0.293766 2 1 0 1.080049 -0.646720 -1.168594 3 1 0 1.056668 -0.680145 0.593062 4 6 0 -0.411439 0.655374 -0.293766 5 1 0 -1.056668 0.680145 0.593062 6 1 0 -1.080049 0.646720 -1.168594 7 6 0 0.454833 1.883767 -0.336610 8 6 0 0.493027 2.831528 0.600615 9 1 0 1.104066 1.976630 -1.209763 10 1 0 1.146368 3.695867 0.516156 11 1 0 -0.133819 2.780890 1.488963 12 6 0 -0.454833 -1.883767 -0.336610 13 6 0 -0.493027 -2.831528 0.600615 14 1 0 -1.146368 -3.695867 0.516156 15 1 0 0.133819 -2.780890 1.488963 16 1 0 -1.104066 -1.976630 -1.209763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101107 0.000000 3 H 1.096995 1.762129 0.000000 4 C 1.547641 2.164558 2.173802 0.000000 5 H 2.173802 3.070759 2.513281 1.096995 0.000000 6 H 2.164558 2.517738 3.070759 1.101107 1.762129 7 C 2.539873 2.736139 2.792873 1.503733 2.144209 8 C 3.600703 3.946252 3.556627 2.520640 2.651427 9 H 2.871625 2.623783 3.211056 2.209417 3.098359 10 H 4.486580 4.658417 4.377607 3.511031 3.735487 11 H 3.909392 4.503843 3.768112 2.788013 2.463214 12 C 1.503733 2.139707 2.144209 2.539873 2.792873 13 C 2.520640 3.221499 2.651427 3.600703 3.556627 14 H 3.511031 4.134321 3.735487 4.486580 4.377607 15 H 2.788013 3.537322 2.463214 3.909392 3.768112 16 H 2.209417 2.557482 3.098359 2.871625 3.211056 6 7 8 9 10 6 H 0.000000 7 C 2.139707 0.000000 8 C 3.221499 1.333455 0.000000 9 H 2.557482 1.092027 2.093249 0.000000 10 H 4.134321 2.118759 1.086770 2.436465 0.000000 11 H 3.537322 2.117560 1.088422 3.076088 1.849977 12 C 2.736139 3.875797 4.900085 4.253849 5.867143 13 C 3.946252 4.900085 5.748262 5.380201 6.730650 14 H 4.658417 5.867143 6.730650 6.341962 7.739146 15 H 4.503843 5.019442 5.693631 5.555044 6.627217 16 H 2.623783 4.253849 5.380201 4.528148 6.341962 11 12 13 14 15 11 H 0.000000 12 C 5.019442 0.000000 13 C 5.693631 1.333455 0.000000 14 H 6.627217 2.118759 1.086770 0.000000 15 H 5.568217 2.117560 1.088422 1.849977 0.000000 16 H 5.555044 1.092027 2.093249 2.436465 3.076088 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 -0.422578 0.648248 -0.295560 2 1 0 -1.090942 0.628170 -1.170388 3 1 0 -1.068136 0.661990 0.591268 4 6 0 0.422578 -0.648248 -0.295560 5 1 0 1.068136 -0.661990 0.591268 6 1 0 1.090942 -0.628170 -1.170388 7 6 0 -0.422578 -1.891264 -0.338404 8 6 0 -0.444571 -2.839539 0.598822 9 1 0 -1.070130 -1.995207 -1.211557 10 1 0 -1.083047 -3.714916 0.514362 11 1 0 0.181318 -2.778198 1.487169 12 6 0 0.422578 1.891264 -0.338404 13 6 0 0.444571 2.839539 0.598822 14 1 0 1.083047 3.714916 0.514362 15 1 0 -0.181318 2.778198 1.487169 16 1 0 1.070130 1.995207 -1.211557 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7850757 1.3835691 1.3459821 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 211.6855815562 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\yhl211\year 3\phy computational\ANTI 1 C2 b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001108 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) = -234.611799484 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 0.000319059 0.000125851 -0.000042746 2 1 -0.000057613 -0.000021335 0.000022788 3 1 -0.000078826 -0.000001742 -0.000007261 4 6 -0.000319059 -0.000125851 -0.000042746 5 1 0.000078826 0.000001742 -0.000007261 6 1 0.000057613 0.000021335 0.000022788 7 6 0.000162727 0.000205355 -0.000026204 8 6 -0.000079518 -0.000015571 0.000006555 9 1 -0.000020047 -0.000083410 0.000002722 10 1 0.000019104 0.000036578 0.000025722 11 1 0.000017229 0.000016679 0.000018426 12 6 -0.000162727 -0.000205355 -0.000026204 13 6 0.000079518 0.000015571 0.000006555 14 1 -0.000019104 -0.000036578 0.000025722 15 1 -0.000017229 -0.000016679 0.000018426 16 1 0.000020047 0.000083410 0.000002722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319059 RMS 0.000095004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189063 RMS 0.000045771 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= -3.56D-06 DEPred=-2.35D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 5.6701D-01 1.0725D-01 Trust test= 1.52D+00 RLast= 3.57D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00222 0.00256 0.00650 0.01705 0.01732 Eigenvalues --- 0.03138 0.03198 0.03198 0.03254 0.04025 Eigenvalues --- 0.04088 0.05269 0.05391 0.09207 0.09340 Eigenvalues --- 0.12845 0.12851 0.15955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16026 0.16128 0.21740 0.21942 Eigenvalues --- 0.22000 0.22084 0.27505 0.31475 0.31914 Eigenvalues --- 0.34913 0.35183 0.35562 0.35617 0.36354 Eigenvalues --- 0.36416 0.36655 0.36709 0.36807 0.37766 Eigenvalues --- 0.62903 0.68554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.19602167D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51755 -0.47167 -0.15441 0.10853 Iteration 1 RMS(Cart)= 0.00393282 RMS(Int)= 0.00000800 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 3.74D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08079 -0.00005 -0.00019 0.00002 -0.00018 2.08062 R2 2.07302 -0.00005 -0.00016 -0.00001 -0.00017 2.07285 R3 2.92462 0.00009 0.00010 0.00008 0.00018 2.92480 R4 2.84164 0.00019 0.00067 0.00008 0.00075 2.84239 R5 2.07302 -0.00005 -0.00016 -0.00001 -0.00017 2.07285 R6 2.08079 -0.00005 -0.00019 0.00002 -0.00018 2.08062 R7 2.84164 0.00019 0.00067 0.00008 0.00075 2.84239 R8 2.51986 0.00006 0.00031 -0.00027 0.00004 2.51990 R9 2.06363 -0.00002 -0.00011 0.00003 -0.00008 2.06355 R10 2.05370 0.00004 0.00004 0.00008 0.00012 2.05382 R11 2.05682 0.00000 -0.00003 0.00002 -0.00001 2.05681 R12 2.51986 0.00006 0.00031 -0.00027 0.00004 2.51990 R13 2.06363 -0.00002 -0.00011 0.00003 -0.00008 2.06355 R14 2.05370 0.00004 0.00004 0.00008 0.00012 2.05382 R15 2.05682 0.00000 -0.00003 0.00002 -0.00001 2.05681 A1 1.86013 0.00002 0.00039 0.00021 0.00060 1.86073 A2 1.89252 0.00001 0.00010 0.00008 0.00018 1.89269 A3 1.91090 -0.00001 -0.00014 -0.00013 -0.00027 1.91063 A4 1.90907 0.00000 0.00008 -0.00001 0.00006 1.90913 A5 1.92136 -0.00001 -0.00029 -0.00002 -0.00031 1.92105 A6 1.96660 -0.00002 -0.00010 -0.00010 -0.00021 1.96640 A7 1.90907 0.00000 0.00008 -0.00001 0.00006 1.90913 A8 1.89252 0.00001 0.00010 0.00008 0.00018 1.89269 A9 1.96660 -0.00002 -0.00010 -0.00010 -0.00021 1.96640 A10 1.86013 0.00002 0.00039 0.00021 0.00060 1.86073 A11 1.92136 -0.00001 -0.00029 -0.00002 -0.00031 1.92105 A12 1.91090 -0.00001 -0.00014 -0.00013 -0.00027 1.91063 A13 2.18596 -0.00001 0.00000 -0.00008 -0.00008 2.18588 A14 2.02055 -0.00008 -0.00055 -0.00006 -0.00060 2.01995 A15 2.07660 0.00008 0.00055 0.00012 0.00068 2.07728 A16 2.12690 0.00002 -0.00004 0.00014 0.00010 2.12700 A17 2.12245 0.00002 0.00031 -0.00014 0.00016 2.12261 A18 2.03383 -0.00004 -0.00026 0.00000 -0.00026 2.03357 A19 2.18596 -0.00001 0.00000 -0.00008 -0.00008 2.18588 A20 2.02055 -0.00008 -0.00055 -0.00006 -0.00060 2.01995 A21 2.07660 0.00008 0.00055 0.00012 0.00068 2.07728 A22 2.12690 0.00002 -0.00004 0.00014 0.00010 2.12700 A23 2.12245 0.00002 0.00031 -0.00014 0.00016 2.12261 A24 2.03383 -0.00004 -0.00026 0.00000 -0.00026 2.03357 D1 -3.10484 0.00000 -0.00017 -0.00123 -0.00140 -3.10624 D2 1.15633 -0.00003 -0.00073 -0.00152 -0.00225 1.15408 D3 -0.96175 -0.00002 -0.00055 -0.00134 -0.00189 -0.96364 D4 -1.08283 0.00004 0.00039 -0.00095 -0.00056 -1.08338 D5 -3.10484 0.00000 -0.00017 -0.00123 -0.00140 -3.10624 D6 1.06027 0.00001 0.00000 -0.00105 -0.00105 1.05922 D7 1.06027 0.00001 0.00000 -0.00105 -0.00105 1.05922 D8 -0.96175 -0.00002 -0.00055 -0.00134 -0.00189 -0.96364 D9 -3.07982 -0.00001 -0.00038 -0.00116 -0.00154 -3.08136 D10 2.10031 0.00000 -0.00468 -0.00026 -0.00494 2.09537 D11 -1.05517 -0.00001 -0.00401 -0.00090 -0.00491 -1.06008 D12 0.06091 -0.00002 -0.00490 -0.00042 -0.00532 0.05559 D13 -3.09457 -0.00003 -0.00424 -0.00106 -0.00530 -3.09987 D14 -2.07529 -0.00001 -0.00472 -0.00032 -0.00504 -2.08033 D15 1.05242 -0.00001 -0.00406 -0.00095 -0.00501 1.04741 D16 -2.07529 -0.00001 -0.00472 -0.00032 -0.00504 -2.08033 D17 1.05242 -0.00001 -0.00406 -0.00095 -0.00501 1.04741 D18 0.06091 -0.00002 -0.00490 -0.00042 -0.00532 0.05559 D19 -3.09457 -0.00003 -0.00424 -0.00106 -0.00530 -3.09987 D20 2.10031 0.00000 -0.00468 -0.00026 -0.00494 2.09537 D21 -1.05517 -0.00001 -0.00401 -0.00090 -0.00491 -1.06008 D22 3.13487 -0.00001 0.00063 -0.00065 -0.00001 3.13486 D23 -0.01203 0.00001 0.00081 -0.00008 0.00073 -0.01130 D24 0.00757 -0.00001 -0.00004 0.00001 -0.00003 0.00754 D25 -3.13933 0.00001 0.00014 0.00057 0.00072 -3.13862 D26 3.13487 -0.00001 0.00063 -0.00065 -0.00001 3.13486 D27 -0.01203 0.00001 0.00081 -0.00008 0.00073 -0.01130 D28 0.00757 -0.00001 -0.00004 0.00001 -0.00003 0.00754 D29 -3.13933 0.00001 0.00014 0.00057 0.00072 -3.13862 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.011319 0.001800 NO RMS Displacement 0.003933 0.001200 NO Predicted change in Energy=-7.144603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410929 -0.655751 -0.293688 2 1 0 1.078725 -0.648342 -1.169032 3 1 0 1.056320 -0.680979 0.592899 4 6 0 -0.410929 0.655751 -0.293688 5 1 0 -1.056320 0.680979 0.592899 6 1 0 -1.078725 0.648342 -1.169032 7 6 0 0.456858 1.883596 -0.335481 8 6 0 0.491356 2.833628 0.599613 9 1 0 1.110056 1.973143 -1.205967 10 1 0 1.145839 3.697291 0.516282 11 1 0 -0.139236 2.785504 1.485437 12 6 0 -0.456858 -1.883596 -0.335481 13 6 0 -0.491356 -2.833628 0.599613 14 1 0 -1.145839 -3.697291 0.516282 15 1 0 0.139236 -2.785504 1.485437 16 1 0 -1.110056 -1.973143 -1.205967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101014 0.000000 3 H 1.096907 1.762375 0.000000 4 C 1.547736 2.164706 2.173869 0.000000 5 H 2.173869 3.070816 2.513599 1.096907 0.000000 6 H 2.164706 2.517137 3.070816 1.101014 1.762375 7 C 2.540106 2.737194 2.792541 1.504129 2.144269 8 C 3.602807 3.949331 3.559732 2.520963 2.651272 9 H 2.869166 2.621932 3.206738 2.209337 3.098192 10 H 4.488331 4.661471 4.379855 3.511488 3.735441 11 H 3.912826 4.507874 3.773921 2.788361 2.463066 12 C 1.504129 2.139784 2.144269 2.540106 2.792541 13 C 2.520963 3.220052 2.651272 3.602807 3.559732 14 H 3.511488 4.133408 3.735441 4.488331 4.379855 15 H 2.788361 3.535012 2.463066 3.912826 3.773921 16 H 2.209337 2.558755 3.098192 2.869166 3.206738 6 7 8 9 10 6 H 0.000000 7 C 2.139784 0.000000 8 C 3.220052 1.333474 0.000000 9 H 2.558755 1.091985 2.093644 0.000000 10 H 4.133408 2.118888 1.086833 2.437234 0.000000 11 H 3.535012 2.117667 1.088415 3.076414 1.849874 12 C 2.737194 3.876417 4.901603 4.252928 5.868597 13 C 3.949331 4.901603 5.751827 5.378632 6.733517 14 H 4.661471 5.868597 6.733517 6.341059 7.741552 15 H 4.507874 5.021665 5.699414 5.552555 6.631677 16 H 2.621932 4.252928 5.378632 4.527921 6.341059 11 12 13 14 15 11 H 0.000000 12 C 5.021665 0.000000 13 C 5.699414 1.333474 0.000000 14 H 6.631677 2.118888 1.086833 0.000000 15 H 5.577964 2.117667 1.088415 1.849874 0.000000 16 H 5.552555 1.091985 2.093644 2.437234 3.076414 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 -0.422720 0.648212 -0.295527 2 1 0 -1.090273 0.628728 -1.170870 3 1 0 -1.068463 0.661765 0.591061 4 6 0 0.422720 -0.648212 -0.295527 5 1 0 1.068463 -0.661765 0.591061 6 1 0 1.090273 -0.628728 -1.170870 7 6 0 -0.422720 -1.891549 -0.337319 8 6 0 -0.440032 -2.842050 0.597775 9 1 0 -1.074192 -1.992894 -1.207805 10 1 0 -1.078789 -3.717408 0.514444 11 1 0 0.189587 -2.782531 1.483599 12 6 0 0.422720 1.891549 -0.337319 13 6 0 0.440032 2.842050 0.597775 14 1 0 1.078789 3.717408 0.514444 15 1 0 -0.189587 2.782531 1.483599 16 1 0 1.074192 1.992894 -1.207805 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8034847 1.3822508 1.3451455 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 211.6574134233 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\yhl211\year 3\phy computational\ANTI 1 C2 b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000531 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=0.30D-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 0.000027163 0.000003616 -0.000006012 2 1 -0.000001046 0.000005348 -0.000000258 3 1 -0.000005495 0.000002048 0.000000282 4 6 -0.000027163 -0.000003616 -0.000006012 5 1 0.000005495 -0.000002048 0.000000282 6 1 0.000001046 -0.000005348 -0.000000258 7 6 0.000015934 0.000009385 0.000018915 8 6 0.000010313 -0.000010692 -0.000011136 9 1 -0.000005831 -0.000003746 -0.000007982 10 1 -0.000006280 0.000006502 0.000005080 11 1 -0.000007218 0.000002226 0.000001110 12 6 -0.000015934 -0.000009385 0.000018915 13 6 -0.000010313 0.000010692 -0.000011136 14 1 0.000006280 -0.000006502 0.000005080 15 1 0.000007218 -0.000002226 0.000001110 16 1 0.000005831 0.000003746 -0.000007982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027163 RMS 0.000009516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011938 RMS 0.000004996 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= -8.84D-07 DEPred=-7.14D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.84D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00231 0.00252 0.00650 0.01706 0.01736 Eigenvalues --- 0.03136 0.03198 0.03198 0.03279 0.04027 Eigenvalues --- 0.04048 0.04846 0.05391 0.09229 0.09338 Eigenvalues --- 0.12812 0.12843 0.14686 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16114 0.21608 0.21943 Eigenvalues --- 0.22000 0.22059 0.27210 0.30041 0.31475 Eigenvalues --- 0.34939 0.35183 0.35562 0.35570 0.36354 Eigenvalues --- 0.36421 0.36655 0.36715 0.36807 0.37852 Eigenvalues --- 0.62903 0.68124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.00098484D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95018 0.11115 -0.08085 0.01696 0.00255 Iteration 1 RMS(Cart)= 0.00006593 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.97D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08062 0.00000 -0.00002 0.00001 -0.00001 2.08061 R2 2.07285 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R3 2.92480 0.00000 0.00003 -0.00002 0.00001 2.92481 R4 2.84239 0.00001 0.00004 0.00000 0.00005 2.84244 R5 2.07285 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R6 2.08062 0.00000 -0.00002 0.00001 -0.00001 2.08061 R7 2.84239 0.00001 0.00004 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 1.86073 0.00000 0.00006 0.00000 0.00007 1.86079 A2 1.89269 0.00000 0.00001 -0.00001 0.00000 1.89269 A3 1.91063 0.00001 -0.00001 0.00007 0.00006 1.91069 A4 1.90913 0.00000 -0.00001 -0.00002 -0.00003 1.90910 A5 1.92105 0.00000 0.00002 -0.00002 -0.00001 1.92105 A6 1.96640 -0.00001 -0.00006 -0.00001 -0.00008 1.96632 A7 1.90913 0.00000 -0.00001 -0.00002 -0.00003 1.90910 A8 1.89269 0.00000 0.00001 -0.00001 0.00000 1.89269 A9 1.96640 -0.00001 -0.00006 -0.00001 -0.00008 1.96632 A10 1.86073 0.00000 0.00006 0.00000 0.00007 1.86079 A11 1.92105 0.00000 0.00002 -0.00002 -0.00001 1.92105 A12 1.91063 0.00001 -0.00001 0.00007 0.00006 1.91069 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 0.00007 2.07736 A16 2.12700 0.00001 0.00000 0.00008 0.00007 2.12707 A17 2.12261 -0.00001 0.00002 -0.00005 -0.00003 2.12258 A18 2.03357 -0.00001 -0.00002 -0.00002 -0.00004 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 0.00007 2.07736 A22 2.12700 0.00001 0.00000 0.00008 0.00007 2.12707 A23 2.12261 -0.00001 0.00002 -0.00005 -0.00003 2.12258 A24 2.03357 -0.00001 -0.00002 -0.00002 -0.00004 2.03352 D1 -3.10624 0.00000 0.00017 -0.00010 0.00006 -3.10618 D2 1.15408 0.00000 0.00009 -0.00009 0.00000 1.15409 D3 -0.96364 0.00000 0.00014 -0.00016 -0.00002 -0.96366 D4 -1.08338 0.00000 0.00024 -0.00012 0.00012 -1.08326 D5 -3.10624 0.00000 0.00017 -0.00010 0.00006 -3.10618 D6 1.05922 0.00000 0.00022 -0.00018 0.00004 1.05926 D7 1.05922 0.00000 0.00022 -0.00018 0.00004 1.05926 D8 -0.96364 0.00000 0.00014 -0.00016 -0.00002 -0.96366 D9 -3.08136 0.00000 0.00019 -0.00023 -0.00004 -3.08140 D10 2.09537 0.00000 0.00010 -0.00007 0.00003 2.09540 D11 -1.06008 0.00001 0.00016 0.00002 0.00018 -1.05990 D12 0.05559 -0.00001 0.00002 -0.00010 -0.00008 0.05550 D13 -3.09987 0.00000 0.00008 -0.00001 0.00007 -3.09979 D14 -2.08033 0.00000 0.00006 -0.00004 0.00002 -2.08031 D15 1.04741 0.00000 0.00012 0.00005 0.00017 1.04758 D16 -2.08033 0.00000 0.00006 -0.00004 0.00002 -2.08031 D17 1.04741 0.00000 0.00012 0.00005 0.00017 1.04758 D18 0.05559 -0.00001 0.00002 -0.00010 -0.00008 0.05550 D19 -3.09987 0.00000 0.00008 -0.00001 0.00007 -3.09979 D20 2.09537 0.00000 0.00010 -0.00007 0.00003 2.09540 D21 -1.06008 0.00001 0.00016 0.00002 0.00018 -1.05990 D22 3.13486 0.00000 0.00005 0.00010 0.00015 3.13501 D23 -0.01130 0.00000 -0.00001 -0.00003 -0.00005 -0.01135 D24 0.00754 0.00000 -0.00001 0.00001 0.00000 0.00754 D25 -3.13862 -0.00001 -0.00008 -0.00013 -0.00020 -3.13882 D26 3.13486 0.00000 0.00005 0.00010 0.00015 3.13501 D27 -0.01130 0.00000 -0.00001 -0.00003 -0.00005 -0.01135 D28 0.00754 0.00000 -0.00001 0.00001 0.00000 0.00754 D29 -3.13862 -0.00001 -0.00008 -0.00013 -0.00020 -3.13882 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-8.925947D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.101 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5477 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5041 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0969 -DE/DX = 0.0 ! ! R6 R(4,6) 1.101 -DE/DX = 0.0 ! ! R7 R(4,7) 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(12,16) 1.092 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6117 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4434 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.4711 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3853 -DE/DX = 0.0 ! ! A5 A(3,1,12) 110.0682 -DE/DX = 0.0 ! ! A6 A(4,1,12) 112.6663 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3853 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4434 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6663 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6117 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.0682 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.4711 -DE/DX = 0.0 ! ! A13 A(4,7,8) 125.2416 -DE/DX = 0.0 ! ! A14 A(4,7,9) 115.7344 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.0195 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8682 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6166 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.5147 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.2416 -DE/DX = 0.0 ! ! A20 A(1,12,16) 115.7344 -DE/DX = 0.0 ! ! A21 A(13,12,16) 119.0195 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.8682 -DE/DX = 0.0 ! ! A23 A(12,13,15) 121.6166 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.5147 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.9746 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.1241 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -55.2125 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -62.0733 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.9746 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 60.6888 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 60.6888 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -55.2125 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) -176.549 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 120.0559 -DE/DX = 0.0 ! ! D11 D(2,1,12,16) -60.7381 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 3.1848 -DE/DX = 0.0 ! ! D13 D(3,1,12,16) -177.6092 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -119.194 -DE/DX = 0.0 ! ! D15 D(4,1,12,16) 60.0119 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -119.194 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 60.0119 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 3.1848 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -177.6092 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 120.0559 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -60.7381 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) 179.614 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) -0.6474 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.432 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.8294 -DE/DX = 0.0 ! ! D26 D(1,12,13,14) 179.614 -DE/DX = 0.0 ! ! D27 D(1,12,13,15) -0.6474 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) 0.432 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) -179.8294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410929 -0.655751 -0.293688 2 1 0 1.078725 -0.648342 -1.169032 3 1 0 1.056320 -0.680979 0.592899 4 6 0 -0.410929 0.655751 -0.293688 5 1 0 -1.056320 0.680979 0.592899 6 1 0 -1.078725 0.648342 -1.169032 7 6 0 0.456858 1.883596 -0.335481 8 6 0 0.491356 2.833628 0.599613 9 1 0 1.110056 1.973143 -1.205967 10 1 0 1.145839 3.697291 0.516282 11 1 0 -0.139236 2.785504 1.485437 12 6 0 -0.456858 -1.883596 -0.335481 13 6 0 -0.491356 -2.833628 0.599613 14 1 0 -1.145839 -3.697291 0.516282 15 1 0 0.139236 -2.785504 1.485437 16 1 0 -1.110056 -1.973143 -1.205967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101014 0.000000 3 H 1.096907 1.762375 0.000000 4 C 1.547736 2.164706 2.173869 0.000000 5 H 2.173869 3.070816 2.513599 1.096907 0.000000 6 H 2.164706 2.517137 3.070816 1.101014 1.762375 7 C 2.540106 2.737194 2.792541 1.504129 2.144269 8 C 3.602807 3.949331 3.559732 2.520963 2.651272 9 H 2.869166 2.621932 3.206738 2.209337 3.098192 10 H 4.488331 4.661471 4.379855 3.511488 3.735441 11 H 3.912826 4.507874 3.773921 2.788361 2.463066 12 C 1.504129 2.139784 2.144269 2.540106 2.792541 13 C 2.520963 3.220052 2.651272 3.602807 3.559732 14 H 3.511488 4.133408 3.735441 4.488331 4.379855 15 H 2.788361 3.535012 2.463066 3.912826 3.773921 16 H 2.209337 2.558755 3.098192 2.869166 3.206738 6 7 8 9 10 6 H 0.000000 7 C 2.139784 0.000000 8 C 3.220052 1.333474 0.000000 9 H 2.558755 1.091985 2.093644 0.000000 10 H 4.133408 2.118888 1.086833 2.437234 0.000000 11 H 3.535012 2.117667 1.088415 3.076414 1.849874 12 C 2.737194 3.876417 4.901603 4.252928 5.868597 13 C 3.949331 4.901603 5.751827 5.378632 6.733517 14 H 4.661471 5.868597 6.733517 6.341059 7.741552 15 H 4.507874 5.021665 5.699414 5.552555 6.631677 16 H 2.621932 4.252928 5.378632 4.527921 6.341059 11 12 13 14 15 11 H 0.000000 12 C 5.021665 0.000000 13 C 5.699414 1.333474 0.000000 14 H 6.631677 2.118888 1.086833 0.000000 15 H 5.577964 2.117667 1.088415 1.849874 0.000000 16 H 5.552555 1.091985 2.093644 2.437234 3.076414 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 -0.422720 0.648212 -0.295527 2 1 0 -1.090273 0.628728 -1.170870 3 1 0 -1.068463 0.661765 0.591061 4 6 0 0.422720 -0.648212 -0.295527 5 1 0 1.068463 -0.661765 0.591061 6 1 0 1.090273 -0.628728 -1.170870 7 6 0 -0.422720 -1.891549 -0.337319 8 6 0 -0.440032 -2.842050 0.597775 9 1 0 -1.074192 -1.992894 -1.207805 10 1 0 -1.078789 -3.717408 0.514444 11 1 0 0.189587 -2.782531 1.483599 12 6 0 0.422720 1.891549 -0.337319 13 6 0 0.440032 2.842050 0.597775 14 1 0 1.078789 3.717408 0.514444 15 1 0 -0.189587 2.782531 1.483599 16 1 0 1.074192 1.992894 -1.207805 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8034847 1.3822508 1.3451455 ********************************************************************** 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 1.27472 1.35271 Alpha virt. eigenvalues -- 1.44360 1.48254 1.52646 1.52880 1.62171 Alpha virt. eigenvalues -- 1.68752 1.70496 1.80197 1.85685 1.86617 Alpha virt. eigenvalues -- 1.92443 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 2.35157 2.43026 2.45002 2.53009 Alpha virt. eigenvalues -- 2.60305 2.61657 2.74829 2.81636 2.86259 Alpha virt. eigenvalues -- 2.93104 4.10224 4.13136 4.18585 4.32560 Alpha virt. eigenvalues -- 4.39040 4.51439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057366 0.365669 0.366380 0.350903 -0.036616 -0.046363 2 H 0.365669 0.605617 -0.035355 -0.046363 0.005781 -0.004216 3 H 0.366380 -0.035355 0.587655 -0.036616 -0.004919 0.005781 4 C 0.350903 -0.046363 -0.036616 5.057366 0.366380 0.365669 5 H -0.036616 0.005781 -0.004919 0.366380 0.587655 -0.035355 6 H -0.046363 -0.004216 0.005781 0.365669 -0.035355 0.605617 7 C -0.040648 -0.002587 0.000821 0.385979 -0.037111 -0.033930 8 C -0.001322 0.000133 0.001436 -0.032842 -0.006359 0.000647 9 H -0.002087 0.004504 -0.000162 -0.057110 0.005275 -0.001787 10 H -0.000103 0.000006 -0.000044 0.004939 0.000060 -0.000214 11 H 0.000173 0.000020 0.000069 -0.012194 0.006864 0.000166 12 C 0.385979 -0.033930 -0.037111 -0.040648 0.000821 -0.002587 13 C -0.032842 0.000647 -0.006359 -0.001322 0.001436 0.000133 14 H 0.004939 -0.000214 0.000060 -0.000103 -0.000044 0.000006 15 H -0.012194 0.000166 0.006864 0.000173 0.000069 0.000020 16 H -0.057110 -0.001787 0.005275 -0.002087 -0.000162 0.004504 7 8 9 10 11 12 1 C -0.040648 -0.001322 -0.002087 -0.000103 0.000173 0.385979 2 H -0.002587 0.000133 0.004504 0.000006 0.000020 -0.033930 3 H 0.000821 0.001436 -0.000162 -0.000044 0.000069 -0.037111 4 C 0.385979 -0.032842 -0.057110 0.004939 -0.012194 -0.040648 5 H -0.037111 -0.006359 0.005275 0.000060 0.006864 0.000821 6 H -0.033930 0.000647 -0.001787 -0.000214 0.000166 -0.002587 7 C 4.772219 0.687049 0.366161 -0.024989 -0.035141 0.004139 8 C 0.687049 5.004146 -0.047008 0.365697 0.368826 -0.000014 9 H 0.366161 -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 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024989 15 H -0.000008 -0.000001 0.000000 0.000000 0.000000 -0.035141 16 H -0.000020 -0.000001 0.000004 0.000000 0.000000 0.366161 13 14 15 16 1 C -0.032842 0.004939 -0.012194 -0.057110 2 H 0.000647 -0.000214 0.000166 -0.001787 3 H -0.006359 0.000060 0.006864 0.005275 4 C -0.001322 -0.000103 0.000173 -0.002087 5 H 0.001436 -0.000044 0.000069 -0.000162 6 H 0.000133 0.000006 0.000020 0.004504 7 C -0.000014 0.000002 -0.000008 -0.000020 8 C 0.000002 0.000000 -0.000001 -0.000001 9 H -0.000001 0.000000 0.000000 0.000004 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.687049 -0.024989 -0.035141 0.366161 13 C 5.004146 0.365697 0.368826 -0.047008 14 H 0.365697 0.568604 -0.043702 -0.008271 15 H 0.368826 -0.043702 0.573558 0.006127 16 H -0.047008 -0.008271 0.006127 0.611335 Mulliken charges: 1 1 C -0.302124 2 H 0.141910 3 H 0.146225 4 C -0.302124 5 H 0.146225 6 H 0.141910 7 C -0.041922 8 C -0.340388 9 H 0.123040 10 H 0.138016 11 H 0.135244 12 C -0.041922 13 C -0.340388 14 H 0.138016 15 H 0.135244 16 H 0.123040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013989 4 C -0.013989 7 C 0.081118 8 C -0.067128 12 C 0.081118 13 C -0.067128 Electronic spatial extent (au): = 912.2512 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= -3.7036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.3511 YYYY= -1005.4593 ZZZZ= -121.0417 XXXY= -74.2414 XXXZ= 0.0000 YYYX= -34.2693 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.5179 XXZZ= -38.6238 YYZZ= -186.0274 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.8361 N-N= 2.116574134233D+02 E-N=-9.652859771310D+02 KE= 2.322229591235D+02 Symmetry A KE= 1.174776301553D+02 Symmetry B KE= 1.147453289682D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C6H10|YHL211|17-Ma r-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required| |0,1|C,0.4109288962,-0.6557508899,-0.293688395|H,1.078724928,-0.648341 721,-1.1690315746|H,1.0563204493,-0.6809787368,0.592899233|C,-0.410928 8962,0.6557508899,-0.293688395|H,-1.0563204493,0.6809787368,0.59289923 3|H,-1.078724928,0.648341721,-1.1690315746|C,0.4568584395,1.883595598, -0.3354810786|C,0.4913558358,2.833627819,0.5996130377|H,1.1100562929,1 .9731426601,-1.2059671025|H,1.1458391035,3.6972910069,0.5162824774|H,- 0.1392357465,2.7855042637,1.4854374025|C,-0.4568584395,-1.883595598,-0 .3354810786|C,-0.4913558358,-2.833627819,0.5996130377|H,-1.1458391035, -3.6972910069,0.5162824774|H,0.1392357465,-2.7855042637,1.4854374025|H ,-1.1100562929,-1.9731426601,-1.2059671025||Version=EM64W-G09RevD.01|S tate=1-A|HF=-234.6118004|RMSD=2.969e-009|RMSF=9.516e-006|Dipole=0.,0., -0.1024191|Quadrupole=-0.3890492,-0.6516025,1.0406516,1.073747,0.,0.|P G=C02 [X(C6H10)]||@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 12:02:43 2014.