Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4604. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc min c heck.chk Default route: MaxDisk=10GB -------------------------------------------- # opt rhf/3-21g scrf=check geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.06662 1.02217 -0.45467 H 1.98742 1.02742 -1.5267 H 2.61413 1.83354 -0.01428 C 1.51904 0.07616 0.27788 C 0.7303 -1.08995 -0.26232 H 1.61515 0.10851 1.35045 H 0.72557 -1.06638 -1.34694 H 1.2059 -2.01825 0.0428 C -0.73087 -1.08957 0.2623 H -0.72612 -1.06603 1.34693 H -1.20695 -2.01762 -0.04284 C -1.519 0.07696 -0.27787 C -2.06609 1.02323 0.45469 H -1.6151 0.10937 -1.35045 H -1.98689 1.02843 1.52672 H -2.61317 1.8349 0.01431 Add virtual bond connecting atoms C9 and C5 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.5079 estimate D2E/DX2 ! ! R5 R(4,6) 1.0774 estimate D2E/DX2 ! ! R6 R(5,7) 1.0849 estimate D2E/DX2 ! ! R7 R(5,8) 1.0868 estimate D2E/DX2 ! ! R8 R(5,9) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0849 estimate D2E/DX2 ! ! R10 R(9,11) 1.0868 estimate D2E/DX2 ! ! R11 R(9,12) 1.5079 estimate D2E/DX2 ! ! R12 R(12,13) 1.3158 estimate D2E/DX2 ! ! R13 R(12,14) 1.0774 estimate D2E/DX2 ! ! R14 R(13,15) 1.075 estimate D2E/DX2 ! ! R15 R(13,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3001 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8742 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8254 estimate D2E/DX2 ! ! A4 A(1,4,5) 125.045 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.7052 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2484 estimate D2E/DX2 ! ! A7 A(4,5,7) 110.0989 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.3343 estimate D2E/DX2 ! ! A9 A(4,5,9) 111.7806 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.5277 estimate D2E/DX2 ! ! A11 A(7,5,9) 109.4956 estimate D2E/DX2 ! ! A12 A(8,5,9) 108.4946 estimate D2E/DX2 ! ! A13 A(5,9,10) 109.4956 estimate D2E/DX2 ! ! A14 A(5,9,11) 108.4946 estimate D2E/DX2 ! ! A15 A(5,9,12) 111.7806 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5277 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.0989 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.3343 estimate D2E/DX2 ! ! A19 A(9,12,13) 125.045 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.2484 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7052 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8742 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8254 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3001 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.102 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.6328 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.6631 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.1323 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 3.1057 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 121.0268 estimate D2E/DX2 ! ! D7 D(1,4,5,9) -118.8263 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -177.3449 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -59.4238 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 60.7231 estimate D2E/DX2 ! ! D11 D(4,5,9,10) -55.0821 estimate D2E/DX2 ! ! D12 D(4,5,9,11) -172.1665 estimate D2E/DX2 ! ! D13 D(4,5,9,12) 67.1961 estimate D2E/DX2 ! ! D14 D(7,5,9,10) -177.3603 estimate D2E/DX2 ! ! D15 D(7,5,9,11) 65.5554 estimate D2E/DX2 ! ! D16 D(7,5,9,12) -55.0821 estimate D2E/DX2 ! ! D17 D(8,5,9,10) 65.5554 estimate D2E/DX2 ! ! D18 D(8,5,9,11) -51.529 estimate D2E/DX2 ! ! D19 D(8,5,9,12) -172.1665 estimate D2E/DX2 ! ! D20 D(5,9,12,13) -118.8263 estimate D2E/DX2 ! ! D21 D(5,9,12,14) 60.7231 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 3.1057 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -177.3449 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 121.0268 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -59.4238 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -0.102 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 179.6631 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -179.6328 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 0.1323 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066620 1.022165 -0.454673 2 1 0 1.987422 1.027419 -1.526697 3 1 0 2.614126 1.833543 -0.014279 4 6 0 1.519036 0.076161 0.277876 5 6 0 0.730300 -1.089950 -0.262324 6 1 0 1.615152 0.108508 1.350452 7 1 0 0.725569 -1.066382 -1.346945 8 1 0 1.205902 -2.018250 0.042805 9 6 0 -0.730867 -1.089574 0.262305 10 1 0 -0.726123 -1.066029 1.346926 11 1 0 -1.206952 -2.017622 -0.042842 12 6 0 -1.518996 0.076956 -0.277875 13 6 0 -2.066087 1.023232 0.454692 14 1 0 -1.615096 0.109373 -1.350450 15 1 0 -1.986887 1.028425 1.526715 16 1 0 -2.613172 1.834903 0.014312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 H 1.073334 1.824830 0.000000 4 C 1.315827 2.093027 2.091165 0.000000 5 C 2.506747 2.768076 3.486709 1.507891 0.000000 6 H 2.072938 3.043184 2.415820 1.077360 2.195521 7 H 2.637536 2.451242 3.708398 2.138934 1.084887 8 H 3.198819 3.514287 4.101545 2.130697 1.086758 9 C 3.577629 3.882175 4.450853 2.534017 1.552496 10 H 3.925013 4.472534 4.627922 2.736458 2.170582 11 H 4.486221 4.655977 5.425212 3.452216 2.159095 12 C 3.712320 3.841602 4.498642 3.088446 2.534017 13 C 4.231573 4.511857 4.772938 3.712320 3.577629 14 H 3.897517 3.721828 4.758617 3.532044 2.850135 15 H 4.511857 5.011832 4.918557 3.841602 3.882175 16 H 4.772938 4.918557 5.227376 4.498642 4.450853 6 7 8 9 10 6 H 0.000000 7 H 3.073707 0.000000 8 H 2.529926 1.751621 0.000000 9 C 2.850135 2.170582 2.159095 0.000000 10 H 2.619374 3.060122 2.517971 1.084887 0.000000 11 H 3.798153 2.517971 2.414374 1.086758 1.751621 12 C 3.532044 2.736458 3.452216 1.507891 2.138934 13 C 3.897517 3.925013 4.486221 2.506747 2.637536 14 H 4.210627 2.619374 3.798153 2.195521 3.073707 15 H 3.721828 4.472534 4.655977 2.768076 2.451242 16 H 4.758617 4.627922 5.425212 3.486709 3.708398 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 C 3.198819 1.315827 0.000000 14 H 2.529926 1.077360 2.072938 0.000000 15 H 3.514287 2.093027 1.074958 3.043184 0.000000 16 H 4.101545 2.091165 1.073334 2.415820 1.824830 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 0.468964 2.063159 -1.025137 2 1 0 1.540415 1.976547 -1.030361 3 1 0 0.032373 2.613488 -1.836662 4 6 0 -0.267362 1.520902 -0.078997 5 6 0 0.267362 0.728751 1.087324 6 1 0 -1.339247 1.624426 -0.111379 7 1 0 1.351924 0.716512 1.063767 8 1 0 -0.034477 1.206694 2.015498 9 6 0 -0.267362 -0.728751 1.087324 10 1 0 -1.351924 -0.716512 1.063767 11 1 0 0.034477 -1.206694 2.015498 12 6 0 0.267362 -1.520902 -0.078997 13 6 0 -0.468964 -2.063159 -1.025137 14 1 0 1.339247 -1.624426 -0.111379 15 1 0 -1.540415 -1.976547 -1.030361 16 1 0 -0.032373 -2.613488 -1.836662 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5323576 2.2749741 1.8234510 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2363813692 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (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=5820854. 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(RHF) = -231.691578548 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19376 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43687 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84928 0.89770 0.93256 Alpha virt. eigenvalues -- 0.94327 0.95040 1.01878 1.02723 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62491 1.62996 1.66647 Alpha virt. eigenvalues -- 1.71651 1.77848 1.97616 2.18221 2.27664 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185859 0.399826 0.396277 0.548310 -0.078621 -0.040427 2 H 0.399826 0.471515 -0.021811 -0.054758 -0.002003 0.002328 3 H 0.396277 -0.021811 0.467700 -0.051179 0.002621 -0.002170 4 C 0.548310 -0.054758 -0.051179 5.267899 0.268847 0.398272 5 C -0.078621 -0.002003 0.002621 0.268847 5.459647 -0.041344 6 H -0.040427 0.002328 -0.002170 0.398272 -0.041344 0.462425 7 H 0.001886 0.002350 0.000054 -0.049949 0.391173 0.002264 8 H 0.000915 0.000067 -0.000063 -0.048454 0.387635 -0.000442 9 C 0.000742 -0.000006 -0.000071 -0.091710 0.246642 -0.000211 10 H 0.000118 0.000006 0.000000 -0.001502 -0.041276 0.001932 11 H -0.000048 0.000000 0.000001 0.003914 -0.044727 -0.000032 12 C 0.000819 0.000060 0.000007 0.001073 -0.091710 0.000144 13 C -0.000011 0.000002 0.000009 0.000819 0.000742 0.000025 14 H 0.000025 0.000032 0.000000 0.000144 -0.000211 0.000013 15 H 0.000002 0.000000 0.000000 0.000060 -0.000006 0.000032 16 H 0.000009 0.000000 0.000000 0.000007 -0.000071 0.000000 7 8 9 10 11 12 1 C 0.001886 0.000915 0.000742 0.000118 -0.000048 0.000819 2 H 0.002350 0.000067 -0.000006 0.000006 0.000000 0.000060 3 H 0.000054 -0.000063 -0.000071 0.000000 0.000001 0.000007 4 C -0.049949 -0.048454 -0.091710 -0.001502 0.003914 0.001073 5 C 0.391173 0.387635 0.246642 -0.041276 -0.044727 -0.091710 6 H 0.002264 -0.000442 -0.000211 0.001932 -0.000032 0.000144 7 H 0.500304 -0.023300 -0.041276 0.002894 -0.000988 -0.001502 8 H -0.023300 0.504489 -0.044727 -0.000988 -0.001539 0.003914 9 C -0.041276 -0.044727 5.459647 0.391173 0.387635 0.268847 10 H 0.002894 -0.000988 0.391173 0.500304 -0.023300 -0.049949 11 H -0.000988 -0.001539 0.387635 -0.023300 0.504489 -0.048454 12 C -0.001502 0.003914 0.268847 -0.049949 -0.048454 5.267899 13 C 0.000118 -0.000048 -0.078621 0.001886 0.000915 0.548310 14 H 0.001932 -0.000032 -0.041344 0.002264 -0.000442 0.398272 15 H 0.000006 0.000000 -0.002003 0.002350 0.000067 -0.054758 16 H 0.000000 0.000001 0.002621 0.000054 -0.000063 -0.051179 13 14 15 16 1 C -0.000011 0.000025 0.000002 0.000009 2 H 0.000002 0.000032 0.000000 0.000000 3 H 0.000009 0.000000 0.000000 0.000000 4 C 0.000819 0.000144 0.000060 0.000007 5 C 0.000742 -0.000211 -0.000006 -0.000071 6 H 0.000025 0.000013 0.000032 0.000000 7 H 0.000118 0.001932 0.000006 0.000000 8 H -0.000048 -0.000032 0.000000 0.000001 9 C -0.078621 -0.041344 -0.002003 0.002621 10 H 0.001886 0.002264 0.002350 0.000054 11 H 0.000915 -0.000442 0.000067 -0.000063 12 C 0.548310 0.398272 -0.054758 -0.051179 13 C 5.185859 -0.040427 0.399826 0.396277 14 H -0.040427 0.462425 0.002328 -0.002170 15 H 0.399826 0.002328 0.471515 -0.021811 16 H 0.396277 -0.002170 -0.021811 0.467700 Mulliken charges: 1 1 C -0.415683 2 H 0.202394 3 H 0.208624 4 C -0.191794 5 C -0.457338 6 H 0.217191 7 H 0.214035 8 H 0.222572 9 C -0.457338 10 H 0.214035 11 H 0.222572 12 C -0.191794 13 C -0.415683 14 H 0.217191 15 H 0.202394 16 H 0.208624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004665 4 C 0.025397 5 C -0.020731 9 C -0.020731 12 C 0.025397 13 C -0.004665 Electronic spatial extent (au): = 723.6799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3630 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3295 YY= -41.9396 ZZ= -38.1956 XY= -0.6280 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4921 YY= -3.1180 ZZ= 0.6259 XY= -0.6280 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8833 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0918 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5650 XYZ= -0.9782 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6299 YYYY= -679.0686 ZZZZ= -258.8152 XXXY= -30.4084 XXXZ= 0.0000 YYYX= -40.2511 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8815 XXZZ= -63.1820 YYZZ= -131.5644 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.9923 N-N= 2.192363813692D+02 E-N=-9.767340758717D+02 KE= 2.312753305702D+02 Symmetry A KE= 1.166859028781D+02 Symmetry B KE= 1.145894276921D+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 0.000027878 -0.000378227 -0.000027609 2 1 0.000039691 -0.000076337 0.000339997 3 1 0.000012403 -0.000007924 -0.000029102 4 6 0.000154630 0.000370331 -0.000099107 5 6 0.000016933 -0.000000163 0.000031472 6 1 -0.000028323 0.000064034 -0.000328590 7 1 0.000009140 -0.000001702 0.000039893 8 1 -0.000015115 0.000029932 0.000000440 9 6 -0.000016933 -0.000000153 -0.000031472 10 1 -0.000009141 -0.000001697 -0.000039893 11 1 0.000015130 0.000029924 -0.000000439 12 6 -0.000154437 0.000370410 0.000099113 13 6 -0.000028074 -0.000378213 0.000027602 14 1 0.000028356 0.000064013 0.000328591 15 1 -0.000039731 -0.000076310 -0.000339998 16 1 -0.000012407 -0.000007918 0.000029102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378227 RMS 0.000152273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773529 RMS 0.000214008 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12730 0.12730 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.24425954D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02654435 RMS(Int)= 0.00022657 Iteration 2 RMS(Cart)= 0.00033182 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 1.24D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R2 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R5 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R6 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93463 R9 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R10 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R13 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R14 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A2 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A3 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A4 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A5 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A6 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A7 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A8 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A9 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A12 1.89359 -0.00035 0.00000 -0.00239 -0.00238 1.89120 A13 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A14 1.89359 -0.00035 0.00000 -0.00239 -0.00238 1.89120 A15 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A16 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A17 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A18 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A19 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A20 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A21 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A22 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 -0.00178 0.00001 0.00000 0.00188 0.00188 0.00010 D2 -3.13518 -0.00010 0.00000 -0.00470 -0.00469 -3.13988 D3 3.13571 0.00007 0.00000 0.00373 0.00373 3.13944 D4 0.00231 -0.00004 0.00000 -0.00285 -0.00285 -0.00054 D5 0.05420 -0.00006 0.00000 -0.02084 -0.02084 0.03336 D6 2.11232 -0.00022 0.00000 -0.02270 -0.02270 2.08962 D7 -2.07391 -0.00027 0.00000 -0.02390 -0.02390 -2.09782 D8 -3.09525 0.00005 0.00000 -0.01453 -0.01453 -3.10978 D9 -1.03714 -0.00011 0.00000 -0.01639 -0.01639 -1.05353 D10 1.05982 -0.00016 0.00000 -0.01759 -0.01759 1.04223 D11 -0.96136 -0.00009 0.00000 -0.01733 -0.01733 -0.97869 D12 -3.00487 0.00003 0.00000 -0.01556 -0.01556 -3.02043 D13 1.17279 -0.00001 0.00000 -0.01512 -0.01511 1.15768 D14 -3.09552 -0.00018 0.00000 -0.01954 -0.01954 -3.11506 D15 1.14416 -0.00006 0.00000 -0.01777 -0.01777 1.12639 D16 -0.96136 -0.00009 0.00000 -0.01733 -0.01733 -0.97869 D17 1.14416 -0.00006 0.00000 -0.01777 -0.01777 1.12639 D18 -0.89935 0.00006 0.00000 -0.01600 -0.01600 -0.91535 D19 -3.00487 0.00003 0.00000 -0.01556 -0.01556 -3.02043 D20 -2.07391 -0.00027 0.00000 -0.02390 -0.02390 -2.09782 D21 1.05982 -0.00016 0.00000 -0.01759 -0.01759 1.04223 D22 0.05420 -0.00006 0.00000 -0.02084 -0.02084 0.03336 D23 -3.09525 0.00005 0.00000 -0.01453 -0.01453 -3.10978 D24 2.11232 -0.00022 0.00000 -0.02270 -0.02270 2.08962 D25 -1.03714 -0.00011 0.00000 -0.01639 -0.01639 -1.05353 D26 -0.00178 0.00001 0.00000 0.00188 0.00188 0.00010 D27 3.13571 0.00007 0.00000 0.00373 0.00373 3.13944 D28 -3.13518 -0.00010 0.00000 -0.00470 -0.00469 -3.13988 D29 0.00231 -0.00004 0.00000 -0.00285 -0.00285 -0.00054 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082671 0.001800 NO RMS Displacement 0.026482 0.001200 NO Predicted change in Energy=-2.641909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090574 1.011670 -0.468235 2 1 0 2.031153 0.995540 -1.540932 3 1 0 2.639526 1.825590 -0.034420 4 6 0 1.519935 0.086361 0.272417 5 6 0 0.731514 -1.083799 -0.259584 6 1 0 1.600133 0.137235 1.345103 7 1 0 0.731679 -1.070226 -1.344326 8 1 0 1.206199 -2.009180 0.055508 9 6 0 -0.732077 -1.083423 0.259564 10 1 0 -0.732236 -1.069870 1.344307 11 1 0 -1.207244 -2.008551 -0.055544 12 6 0 -1.519890 0.087157 -0.272415 13 6 0 -2.090047 1.012749 0.468253 14 1 0 -1.600061 0.138092 -1.345101 15 1 0 -2.030635 0.996569 1.540951 16 1 0 -2.638576 1.826963 0.034453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 H 1.073317 1.824467 0.000000 4 C 1.315443 2.091934 2.091064 0.000000 5 C 2.506307 2.766690 3.486511 1.507949 0.000000 6 H 2.072043 3.041656 2.415360 1.076883 2.195552 7 H 2.635986 2.448403 3.706951 2.138434 1.084827 8 H 3.190919 3.501074 4.094872 2.129970 1.086710 9 C 3.589773 3.898631 4.462790 2.537740 1.552937 10 H 3.947958 4.497427 4.653317 2.749199 2.171457 11 H 4.490841 4.660275 5.431273 3.454522 2.157679 12 C 3.732093 3.878686 4.514370 3.088265 2.537740 13 C 4.284228 4.584912 4.825169 3.732093 3.589773 14 H 3.892663 3.736213 4.747592 3.514743 2.847386 15 H 4.584912 5.098640 4.997947 3.878686 3.898631 16 H 4.825169 4.997947 5.278552 4.514370 4.462790 6 7 8 9 10 6 H 0.000000 7 H 3.073305 0.000000 8 H 2.534826 1.751096 0.000000 9 C 2.847386 2.171457 2.157679 0.000000 10 H 2.626223 3.061339 2.510147 1.084827 0.000000 11 H 3.800997 2.510147 2.415996 1.086710 1.751096 12 C 3.514743 2.749199 3.454522 1.507949 2.138434 13 C 3.892663 3.947958 4.490841 2.506307 2.635986 14 H 4.180722 2.626223 3.800997 2.195552 3.073305 15 H 3.736213 4.497427 4.660275 2.766690 2.448403 16 H 4.747592 4.653317 5.431273 3.486511 3.706951 11 12 13 14 15 11 H 0.000000 12 C 2.129970 0.000000 13 C 3.190919 1.315443 0.000000 14 H 2.534826 1.076883 2.072043 0.000000 15 H 3.501074 2.091934 1.074463 3.041656 0.000000 16 H 4.094872 2.091064 1.073317 2.415360 1.824467 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 0.145464 2.137169 -1.013374 2 1 0 1.214747 2.241299 -0.997219 3 1 0 -0.366625 2.613688 -1.827441 4 6 0 -0.500012 1.460935 -0.087923 5 6 0 0.145464 0.762721 1.082447 6 1 0 -1.572438 1.377334 -0.138828 7 1 0 1.217607 0.927568 1.068884 8 1 0 -0.238088 1.184303 2.007702 9 6 0 -0.145464 -0.762721 1.082447 10 1 0 -1.217607 -0.927568 1.068884 11 1 0 0.238088 -1.184303 2.007702 12 6 0 0.500012 -1.460935 -0.087923 13 6 0 -0.145464 -2.137169 -1.013374 14 1 0 1.572438 -1.377334 -0.138828 15 1 0 -1.214747 -2.241299 -0.997219 16 1 0 0.366625 -2.613688 -1.827441 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5980579 2.2418098 1.8083855 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0095353592 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc min check.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996898 0.000000 0.000000 -0.078705 Ang= -9.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.691618313 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 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 0.000224994 -0.000047396 -0.000103823 2 1 -0.000064762 0.000068348 -0.000060682 3 1 0.000017742 -0.000027978 -0.000005493 4 6 -0.000057925 -0.000115136 0.000127451 5 6 -0.000302132 0.000002245 0.000120794 6 1 -0.000209128 0.000139239 0.000027470 7 1 -0.000114985 0.000047625 -0.000024314 8 1 0.000057877 -0.000066831 -0.000017025 9 6 0.000302133 0.000002090 -0.000120794 10 1 0.000115010 0.000047565 0.000024315 11 1 -0.000057912 -0.000066801 0.000017024 12 6 0.000057865 -0.000115164 -0.000127453 13 6 -0.000225019 -0.000047281 0.000103822 14 1 0.000209201 0.000139130 -0.000027468 15 1 0.000064798 0.000068313 0.000060683 16 1 -0.000017756 -0.000027968 0.000005492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302133 RMS 0.000112569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444047 RMS 0.000085398 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.98D-05 DEPred=-2.64D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0454D-01 2.5721D-01 Trust test= 1.51D+00 RLast= 8.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29581 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38606 Eigenvalues --- 0.62983 0.65770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.83283980D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04863 -1.04863 Iteration 1 RMS(Cart)= 0.05575820 RMS(Int)= 0.00121403 Iteration 2 RMS(Cart)= 0.00166545 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 ClnCor: largest displacement from symmetrization is 4.35D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R2 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R4 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R5 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R6 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R7 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R8 2.93463 -0.00044 0.00087 -0.00346 -0.00258 2.93205 R9 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R10 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R12 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R13 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 A1 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A2 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A3 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A4 2.18220 -0.00010 -0.00026 -0.00093 -0.00120 2.18101 A5 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A6 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A7 1.92088 -0.00002 -0.00074 -0.00039 -0.00113 1.91975 A8 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A9 1.95480 0.00003 0.00405 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 A11 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00250 -0.00015 -0.00265 1.88856 A13 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A14 1.89120 -0.00005 -0.00250 -0.00015 -0.00265 1.88856 A15 1.95480 0.00003 0.00405 -0.00044 0.00360 1.95840 A16 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 A17 1.92088 -0.00002 -0.00074 -0.00039 -0.00113 1.91975 A18 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A19 2.18220 -0.00010 -0.00026 -0.00093 -0.00120 2.18101 A20 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A21 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 D1 0.00010 0.00007 0.00197 0.00346 0.00543 0.00553 D2 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D3 3.13944 0.00002 0.00391 -0.00011 0.00380 -3.13994 D4 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 D5 0.03336 -0.00011 -0.02186 -0.02779 -0.04965 -0.01629 D6 2.08962 -0.00008 -0.02380 -0.02653 -0.05034 2.03928 D7 -2.09782 -0.00009 -0.02507 -0.02619 -0.05126 -2.14907 D8 -3.10978 -0.00013 -0.01524 -0.03107 -0.04630 3.12710 D9 -1.05353 -0.00010 -0.01718 -0.02981 -0.04699 -1.10052 D10 1.04223 -0.00011 -0.01845 -0.02946 -0.04791 0.99432 D11 -0.97869 -0.00004 -0.01817 -0.02396 -0.04213 -1.02082 D12 -3.02043 -0.00003 -0.01631 -0.02418 -0.04049 -3.06092 D13 1.15768 -0.00006 -0.01585 -0.02532 -0.04116 1.11652 D14 -3.11506 -0.00002 -0.02049 -0.02261 -0.04310 3.12503 D15 1.12639 -0.00001 -0.01863 -0.02283 -0.04146 1.08493 D16 -0.97869 -0.00004 -0.01817 -0.02396 -0.04213 -1.02082 D17 1.12639 -0.00001 -0.01863 -0.02283 -0.04146 1.08493 D18 -0.91535 0.00000 -0.01678 -0.02305 -0.03983 -0.95518 D19 -3.02043 -0.00003 -0.01631 -0.02418 -0.04049 -3.06092 D20 -2.09782 -0.00009 -0.02507 -0.02619 -0.05126 -2.14907 D21 1.04223 -0.00011 -0.01845 -0.02946 -0.04791 0.99432 D22 0.03336 -0.00011 -0.02186 -0.02779 -0.04965 -0.01629 D23 -3.10978 -0.00013 -0.01524 -0.03107 -0.04630 3.12710 D24 2.08962 -0.00008 -0.02380 -0.02653 -0.05034 2.03928 D25 -1.05353 -0.00010 -0.01718 -0.02981 -0.04699 -1.10052 D26 0.00010 0.00007 0.00197 0.00346 0.00543 0.00553 D27 3.13944 0.00002 0.00391 -0.00011 0.00380 -3.13994 D28 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D29 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159303 0.001800 NO RMS Displacement 0.055483 0.001200 NO Predicted change in Energy=-3.724385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130694 0.989426 -0.497629 2 1 0 2.115416 0.924918 -1.569797 3 1 0 2.674445 1.814402 -0.078539 4 6 0 1.513474 0.108385 0.259383 5 6 0 0.732958 -1.075469 -0.253400 6 1 0 1.548426 0.207985 1.330713 7 1 0 0.741871 -1.083928 -1.338181 8 1 0 1.208694 -1.992557 0.084219 9 6 0 -0.733517 -1.075092 0.253380 10 1 0 -0.742435 -1.083566 1.338161 11 1 0 -1.209731 -1.991927 -0.084256 12 6 0 -1.513417 0.109178 -0.259381 13 6 0 -2.130179 0.990526 0.497647 14 1 0 -1.548317 0.208815 -1.330709 15 1 0 -2.114934 0.925990 1.569813 16 1 0 -2.673500 1.815792 0.078572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074215 0.000000 3 H 1.073260 1.824156 0.000000 4 C 1.315394 2.091640 2.091062 0.000000 5 C 2.505415 2.765075 3.485872 1.507867 0.000000 6 H 2.071840 3.041122 2.415468 1.076517 2.195827 7 H 2.633278 2.444531 3.704302 2.137567 1.084851 8 H 3.175037 3.474130 4.082629 2.130149 1.086905 9 C 3.609703 3.929432 4.480352 2.539611 1.551571 10 H 3.990275 4.545057 4.698971 2.770133 2.170234 11 H 4.496419 4.665985 5.438289 3.456189 2.154656 12 C 3.756481 3.943482 4.525338 3.071024 2.539611 13 C 4.375571 4.722680 4.908684 3.756481 3.609703 14 H 3.852078 3.740709 4.688023 3.451528 2.830936 15 H 4.722680 5.268113 5.142421 3.943482 3.929432 16 H 4.908684 5.142421 5.350253 4.525338 4.480352 6 7 8 9 10 6 H 0.000000 7 H 3.072876 0.000000 8 H 2.551774 1.751215 0.000000 9 C 2.830936 2.170234 2.154656 0.000000 10 H 2.629868 3.060388 2.491092 1.084851 0.000000 11 H 3.801207 2.491092 2.424286 1.086905 1.751215 12 C 3.451528 2.770133 3.456189 1.507867 2.137567 13 C 3.852078 3.990275 4.496419 2.505415 2.633278 14 H 4.083257 2.629868 3.801207 2.195827 3.072876 15 H 3.740709 4.545057 4.665985 2.765075 2.444531 16 H 4.688023 4.698971 5.438289 3.485872 3.704302 11 12 13 14 15 11 H 0.000000 12 C 2.130149 0.000000 13 C 3.175037 1.315394 0.000000 14 H 2.551774 1.076517 2.071840 0.000000 15 H 3.474130 2.091640 1.074215 3.041122 0.000000 16 H 4.082629 2.091062 1.073260 2.415468 1.824156 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 0.123340 2.184306 -0.989375 2 1 0 1.182119 2.353901 -0.924853 3 1 0 -0.383080 2.647556 -1.814496 4 6 0 -0.516125 1.446171 -0.108180 5 6 0 0.123340 0.765918 1.075881 6 1 0 -1.577464 1.296091 -0.207799 7 1 0 1.190381 0.961502 1.084348 8 1 0 -0.291207 1.176643 1.992843 9 6 0 -0.123340 -0.765918 1.075881 10 1 0 -1.190381 -0.961502 1.084348 11 1 0 0.291207 -1.176643 1.992843 12 6 0 0.516125 -1.446171 -0.108180 13 6 0 -0.123340 -2.184306 -0.989375 14 1 0 1.577464 -1.296091 -0.207799 15 1 0 -1.182119 -2.353901 -0.924853 16 1 0 0.383080 -2.647556 -1.814496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224670 2.1935071 1.7868379 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7654148621 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc min check.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008266 Ang= -0.95 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.691658970 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 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 0.000082391 0.000240809 -0.000003160 2 1 0.000015622 0.000021038 -0.000289722 3 1 0.000050521 -0.000027081 0.000027529 4 6 -0.000169647 -0.000181546 0.000191572 5 6 -0.000289800 -0.000158420 -0.000044385 6 1 -0.000112765 0.000087712 0.000238832 7 1 -0.000027244 0.000038892 -0.000059960 8 1 0.000169019 -0.000021330 -0.000145682 9 6 0.000289718 -0.000158572 0.000044382 10 1 0.000027264 0.000038877 0.000059960 11 1 -0.000169030 -0.000021245 0.000145682 12 6 0.000169552 -0.000181630 -0.000191575 13 6 -0.000082266 0.000240852 0.000003165 14 1 0.000112811 0.000087657 -0.000238831 15 1 -0.000015612 0.000021040 0.000289722 16 1 -0.000050535 -0.000027054 -0.000027530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289800 RMS 0.000143830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548023 RMS 0.000157254 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= -4.07D-05 DEPred=-3.72D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.3003D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24963 0.29953 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40097 Eigenvalues --- 0.62983 0.67080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.01380999D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14438 -0.37591 0.23153 Iteration 1 RMS(Cart)= 0.00839128 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 4.59D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R2 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R3 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R5 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R6 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93205 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R10 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R11 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R13 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 A1 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A3 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A4 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A5 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A6 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A7 1.91975 0.00018 0.00000 0.00000 0.00000 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00041 1.87553 A11 1.91173 0.00012 -0.00017 0.00059 0.00041 1.91214 A12 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A13 1.91173 0.00012 -0.00017 0.00059 0.00041 1.91214 A14 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A15 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A16 1.87594 -0.00011 0.00014 -0.00055 -0.00041 1.87553 A17 1.91975 0.00018 0.00000 0.00000 0.00000 1.91975 A18 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A19 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A20 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A21 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 0.00553 -0.00001 0.00035 -0.00077 -0.00043 0.00510 D2 -3.13793 0.00002 0.00137 -0.00181 -0.00044 -3.13838 D3 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D4 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D5 -0.01629 -0.00005 -0.00234 -0.00989 -0.01224 -0.02852 D6 2.03928 -0.00004 -0.00201 -0.01077 -0.01279 2.02649 D7 -2.14907 0.00005 -0.00187 -0.00985 -0.01171 -2.16079 D8 3.12710 -0.00009 -0.00332 -0.00890 -0.01222 3.11489 D9 -1.10052 -0.00008 -0.00299 -0.00977 -0.01277 -1.11328 D10 0.99432 0.00001 -0.00284 -0.00885 -0.01170 0.98262 D11 -1.02082 0.00007 -0.00207 0.00835 0.00628 -1.01453 D12 -3.06092 -0.00003 -0.00224 0.00784 0.00559 -3.05533 D13 1.11652 0.00001 -0.00244 0.00798 0.00553 1.12206 D14 3.12503 0.00013 -0.00170 0.00873 0.00703 3.13206 D15 1.08493 0.00003 -0.00187 0.00821 0.00634 1.09126 D16 -1.02082 0.00007 -0.00207 0.00835 0.00628 -1.01453 D17 1.08493 0.00003 -0.00187 0.00821 0.00634 1.09126 D18 -0.95518 -0.00007 -0.00205 0.00769 0.00565 -0.94953 D19 -3.06092 -0.00003 -0.00224 0.00784 0.00559 -3.05533 D20 -2.14907 0.00005 -0.00187 -0.00985 -0.01171 -2.16079 D21 0.99432 0.00001 -0.00284 -0.00885 -0.01170 0.98262 D22 -0.01629 -0.00005 -0.00234 -0.00989 -0.01224 -0.02852 D23 3.12710 -0.00009 -0.00332 -0.00890 -0.01222 3.11489 D24 2.03928 -0.00004 -0.00201 -0.01077 -0.01279 2.02649 D25 -1.10052 -0.00008 -0.00299 -0.00977 -0.01277 -1.11328 D26 0.00553 -0.00001 0.00035 -0.00077 -0.00043 0.00510 D27 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D28 -3.13793 0.00002 0.00137 -0.00181 -0.00044 -3.13838 D29 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027209 0.001800 NO RMS Displacement 0.008397 0.001200 NO Predicted change in Energy=-4.946413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138650 0.986074 -0.498877 2 1 0 2.129811 0.918329 -1.571199 3 1 0 2.684374 1.809317 -0.078892 4 6 0 1.513729 0.109510 0.257383 5 6 0 0.731735 -1.073188 -0.256420 6 1 0 1.542903 0.212320 1.328804 7 1 0 0.736538 -1.078052 -1.341326 8 1 0 1.209602 -1.991153 0.075952 9 6 0 -0.732294 -1.072812 0.256401 10 1 0 -0.737099 -1.077693 1.341306 11 1 0 -1.210638 -1.990522 -0.075988 12 6 0 -1.513672 0.110302 -0.257381 13 6 0 -2.138137 0.987178 0.498895 14 1 0 -1.542792 0.213147 -1.328800 15 1 0 -2.129333 0.919409 1.571216 16 1 0 -2.683432 1.810712 0.078925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074497 0.000000 3 H 1.073280 1.824384 0.000000 4 C 1.315606 2.092238 2.091132 0.000000 5 C 2.505745 2.765755 3.486136 1.508072 0.000000 6 H 2.072203 3.041863 2.415567 1.076737 2.196237 7 H 2.633678 2.445320 3.704687 2.137802 1.084927 8 H 3.171347 3.467705 4.079522 2.130304 1.086962 9 C 3.612724 3.936548 4.482489 2.538209 1.551247 10 H 3.989403 4.548182 4.696622 2.765966 2.170305 11 H 4.500744 4.675005 5.441498 3.455929 2.155661 12 C 3.763609 3.956513 4.532339 3.070854 2.538209 13 C 4.391635 4.743986 4.926089 3.763609 3.612724 14 H 3.852169 3.747540 4.688172 3.445148 2.824559 15 H 4.743986 5.292928 5.165904 3.956513 3.936548 16 H 4.926089 5.165904 5.370125 4.532339 4.482489 6 7 8 9 10 6 H 0.000000 7 H 3.073252 0.000000 8 H 2.556564 1.751062 0.000000 9 C 2.824559 2.170305 2.155661 0.000000 10 H 2.619675 3.060738 2.495030 1.084927 0.000000 11 H 3.795779 2.495030 2.425005 1.086962 1.751062 12 C 3.445148 2.765966 3.455929 1.508072 2.137802 13 C 3.852169 3.989403 4.500744 2.505745 2.633678 14 H 4.072392 2.619675 3.795779 2.196237 3.073252 15 H 3.747540 4.548182 4.675005 2.765755 2.445320 16 H 4.688172 4.696622 5.441498 3.486136 3.704687 11 12 13 14 15 11 H 0.000000 12 C 2.130304 0.000000 13 C 3.171347 1.315606 0.000000 14 H 2.556564 1.076737 2.072203 0.000000 15 H 3.467705 2.092238 1.074497 3.041863 0.000000 16 H 4.079522 2.091132 1.073280 2.415567 1.824384 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 0.128310 2.192065 -0.986013 2 1 0 1.186540 2.365564 -0.918256 3 1 0 -0.378245 2.658287 -1.809402 4 6 0 -0.510824 1.447962 -0.109293 5 6 0 0.128310 0.764937 1.073613 6 1 0 -1.571618 1.294646 -0.212120 7 1 0 1.196625 0.954001 1.078486 8 1 0 -0.280470 1.179618 1.991450 9 6 0 -0.128310 -0.764937 1.073613 10 1 0 -1.196625 -0.954001 1.078486 11 1 0 0.280470 -1.179618 1.991450 12 6 0 0.510824 -1.447962 -0.109293 13 6 0 -0.128310 -2.192065 -0.986013 14 1 0 1.571618 -1.294646 -0.212120 15 1 0 -1.186540 -2.365564 -0.918256 16 1 0 0.378245 -2.658287 -1.809402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477683 2.1837418 1.7825002 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7037963840 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc min check.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001323 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) (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= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.691665664 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0018 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 0.000119153 0.000005825 0.000014622 2 1 -0.000048006 0.000042524 -0.000073521 3 1 -0.000019730 0.000013477 0.000007870 4 6 -0.000034096 0.000024403 0.000008606 5 6 -0.000181036 -0.000140522 0.000090556 6 1 -0.000071226 0.000028592 0.000064645 7 1 -0.000035630 0.000024459 -0.000001855 8 1 0.000072996 0.000001293 -0.000049253 9 6 0.000180963 -0.000140614 -0.000090558 10 1 0.000035642 0.000024440 0.000001856 11 1 -0.000072996 0.000001330 0.000049253 12 6 0.000034109 0.000024385 -0.000008605 13 6 -0.000119150 0.000005888 -0.000014621 14 1 0.000071241 0.000028556 -0.000064645 15 1 0.000048028 0.000042497 0.000073522 16 1 0.000019737 0.000013467 -0.000007870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181036 RMS 0.000066723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267252 RMS 0.000073241 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= -6.69D-06 DEPred=-4.95D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3944D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21296 0.21965 Eigenvalues --- 0.22000 0.22616 0.28736 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37784 Eigenvalues --- 0.62983 0.65027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.64554531D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13783 0.00442 -0.47994 0.33769 Iteration 1 RMS(Cart)= 0.00230568 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 4.79D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R2 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R5 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R6 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R10 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R11 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R12 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R13 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A3 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A4 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A5 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A6 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A7 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A12 1.89024 0.00016 0.00066 0.00096 0.00162 1.89185 A13 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A14 1.89024 0.00016 0.00066 0.00096 0.00162 1.89185 A15 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A16 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A17 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A18 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A19 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A20 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A21 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D2 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D3 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D4 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D5 -0.02852 -0.00003 -0.00171 -0.00110 -0.00281 -0.03133 D6 2.02649 0.00000 -0.00126 -0.00156 -0.00282 2.02367 D7 -2.16079 0.00006 -0.00083 -0.00062 -0.00145 -2.16224 D8 3.11489 -0.00006 -0.00336 -0.00056 -0.00393 3.11096 D9 -1.11328 -0.00003 -0.00291 -0.00103 -0.00394 -1.11722 D10 0.98262 0.00003 -0.00249 -0.00008 -0.00257 0.98005 D11 -1.01453 0.00001 0.00072 -0.00087 -0.00014 -1.01468 D12 -3.05533 -0.00004 0.00026 -0.00116 -0.00090 -3.05623 D13 1.12206 -0.00004 0.00001 -0.00152 -0.00151 1.12055 D14 3.13206 0.00007 0.00144 -0.00021 0.00123 3.13329 D15 1.09126 0.00002 0.00098 -0.00050 0.00047 1.09174 D16 -1.01453 0.00001 0.00072 -0.00087 -0.00014 -1.01468 D17 1.09126 0.00002 0.00098 -0.00050 0.00047 1.09174 D18 -0.94953 -0.00004 0.00051 -0.00080 -0.00028 -0.94982 D19 -3.05533 -0.00004 0.00026 -0.00116 -0.00090 -3.05623 D20 -2.16079 0.00006 -0.00083 -0.00062 -0.00145 -2.16224 D21 0.98262 0.00003 -0.00249 -0.00008 -0.00257 0.98005 D22 -0.02852 -0.00003 -0.00171 -0.00110 -0.00281 -0.03133 D23 3.11489 -0.00006 -0.00336 -0.00056 -0.00393 3.11096 D24 2.02649 0.00000 -0.00126 -0.00156 -0.00282 2.02367 D25 -1.11328 -0.00003 -0.00291 -0.00103 -0.00394 -1.11722 D26 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D27 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D28 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D29 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008540 0.001800 NO RMS Displacement 0.002307 0.001200 NO Predicted change in Energy=-1.352745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137253 0.986093 -0.499063 2 1 0 2.129678 0.917895 -1.571464 3 1 0 2.680839 1.810639 -0.078833 4 6 0 1.511856 0.109595 0.256986 5 6 0 0.731474 -1.074466 -0.256697 6 1 0 1.538385 0.213988 1.328412 7 1 0 0.735567 -1.078702 -1.341613 8 1 0 1.211030 -1.991882 0.074794 9 6 0 -0.732033 -1.074090 0.256678 10 1 0 -0.736128 -1.078344 1.341593 11 1 0 -1.212066 -1.991250 -0.074831 12 6 0 -1.511799 0.110386 -0.256984 13 6 0 -2.136740 0.987197 0.499081 14 1 0 -1.538273 0.214813 -1.328408 15 1 0 -2.129200 0.918974 1.571481 16 1 0 -2.679896 1.812032 0.078866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073291 1.824477 0.000000 4 C 1.315668 2.092434 2.091135 0.000000 5 C 2.506164 2.766421 3.486472 1.508266 0.000000 6 H 2.072306 3.042103 2.415540 1.076826 2.196313 7 H 2.634008 2.445972 3.704995 2.137801 1.084931 8 H 3.171047 3.467114 4.079596 2.130703 1.086974 9 C 3.612244 3.936940 4.481286 2.536956 1.550938 10 H 3.988263 4.547935 4.694624 2.764237 2.169886 11 H 4.501388 4.676569 5.441423 3.455923 2.156599 12 C 3.760458 3.954780 4.527782 3.067027 2.536956 13 C 4.388999 4.742814 4.921494 3.760458 3.612244 14 H 3.846060 3.742628 4.680705 3.439161 2.821800 15 H 4.742814 5.293028 5.162856 3.954780 3.936940 16 H 4.921494 5.162856 5.363054 4.527782 4.481286 6 7 8 9 10 6 H 0.000000 7 H 3.073206 0.000000 8 H 2.558238 1.751049 0.000000 9 C 2.821800 2.169886 2.156599 0.000000 10 H 2.616048 3.060307 2.496148 1.084931 0.000000 11 H 3.794357 2.496148 2.427711 1.086974 1.751049 12 C 3.439161 2.764237 3.455923 1.508266 2.137801 13 C 3.846060 3.988263 4.501388 2.506164 2.634008 14 H 4.065035 2.616048 3.794357 2.196313 3.073206 15 H 3.742628 4.547935 4.676569 2.766421 2.445972 16 H 4.680705 4.694624 5.441423 3.486472 3.704995 11 12 13 14 15 11 H 0.000000 12 C 2.130703 0.000000 13 C 3.171047 1.315668 0.000000 14 H 2.558238 1.076826 2.072306 0.000000 15 H 3.467114 2.092434 1.074594 3.042103 0.000000 16 H 4.079596 2.091135 1.073291 2.415540 1.824477 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 0.128572 2.190730 -0.986287 2 1 0 1.186651 2.365565 -0.918077 3 1 0 -0.377896 2.654766 -1.810978 4 6 0 -0.510220 1.446146 -0.109633 5 6 0 0.128572 0.764736 1.074635 6 1 0 -1.570558 1.290146 -0.214043 7 1 0 1.197004 0.953180 1.078881 8 1 0 -0.279658 1.181202 1.991924 9 6 0 -0.128572 -0.764736 1.074635 10 1 0 -1.197004 -0.953180 1.078881 11 1 0 0.279658 -1.181202 1.991924 12 6 0 0.510220 -1.446146 -0.109633 13 6 0 -0.128572 -2.190730 -0.986287 14 1 0 1.570558 -1.290146 -0.214043 15 1 0 -1.186651 -2.365565 -0.918077 16 1 0 0.377896 -2.654766 -1.810978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429557 2.1870318 1.7840783 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7376113117 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc min check.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) (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=5820854. 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(RHF) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 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 -0.000026295 0.000001702 -0.000005419 2 1 0.000009109 -0.000002192 0.000002271 3 1 0.000004021 -0.000010660 0.000000980 4 6 0.000021522 0.000030523 0.000009436 5 6 -0.000047500 -0.000021661 -0.000011075 6 1 -0.000006420 -0.000008948 0.000002263 7 1 -0.000002234 -0.000001871 -0.000010972 8 1 -0.000014077 0.000013125 0.000010042 9 6 0.000047489 -0.000021686 0.000011075 10 1 0.000002233 -0.000001872 0.000010972 11 1 0.000014084 0.000013117 -0.000010042 12 6 -0.000021506 0.000030534 -0.000009436 13 6 0.000026296 0.000001688 0.000005419 14 1 0.000006416 -0.000008952 -0.000002263 15 1 -0.000009110 -0.000002188 -0.000002271 16 1 -0.000004026 -0.000010658 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047500 RMS 0.000015819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057569 RMS 0.000010100 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= -1.33D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5176D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19917 0.21963 Eigenvalues --- 0.22000 0.22428 0.27940 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37551 Eigenvalues --- 0.62983 0.65035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68565547D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88882 0.14242 -0.00086 -0.07236 0.04198 Iteration 1 RMS(Cart)= 0.00082969 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.42D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R2 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R5 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R6 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R10 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R13 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A3 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A4 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A5 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A6 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A7 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A12 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A14 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A15 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A16 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A17 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A18 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A19 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A20 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A21 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D2 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D3 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D4 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D5 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D6 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D7 -2.16224 -0.00001 -0.00076 -0.00009 -0.00085 -2.16308 D8 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D9 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D10 0.98005 -0.00001 -0.00080 0.00003 -0.00076 0.97929 D11 -1.01468 0.00000 -0.00034 -0.00034 -0.00068 -1.01535 D12 -3.05623 0.00000 -0.00030 -0.00042 -0.00073 -3.05695 D13 1.12055 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D14 3.13329 0.00000 -0.00041 -0.00037 -0.00077 3.13251 D15 1.09174 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D16 -1.01468 0.00000 -0.00034 -0.00034 -0.00068 -1.01535 D17 1.09174 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D18 -0.94982 -0.00001 -0.00033 -0.00054 -0.00088 -0.95069 D19 -3.05623 0.00000 -0.00030 -0.00042 -0.00073 -3.05695 D20 -2.16224 -0.00001 -0.00076 -0.00009 -0.00085 -2.16308 D21 0.98005 -0.00001 -0.00080 0.00003 -0.00076 0.97929 D22 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D23 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D24 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D25 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D26 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D27 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D28 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D29 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002416 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-3.575536D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137685 0.985831 -0.499492 2 1 0 2.130956 0.916847 -1.571846 3 1 0 2.681307 1.810426 -0.079426 4 6 0 1.511635 0.109967 0.256739 5 6 0 0.731421 -1.074353 -0.256673 6 1 0 1.537463 0.215009 1.328120 7 1 0 0.735592 -1.078985 -1.341602 8 1 0 1.210999 -1.991582 0.075249 9 6 0 -0.731980 -1.073977 0.256654 10 1 0 -0.736154 -1.078626 1.341582 11 1 0 -1.212035 -1.990950 -0.075285 12 6 0 -1.511577 0.110758 -0.256737 13 6 0 -2.137171 0.986934 0.499510 14 1 0 -1.537351 0.215834 -1.328116 15 1 0 -2.130479 0.917927 1.571863 16 1 0 -2.680364 1.811820 0.079459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073284 1.824469 0.000000 4 C 1.315660 2.092448 2.091101 0.000000 5 C 2.506171 2.766452 3.486462 1.508290 0.000000 6 H 2.072341 3.042139 2.415557 1.076828 2.196298 7 H 2.634098 2.446098 3.705076 2.137882 1.084947 8 H 3.170814 3.466728 4.079337 2.130687 1.086957 9 C 3.612414 3.937410 4.481435 2.536834 1.550822 10 H 3.988795 4.548659 4.695202 2.764451 2.169842 11 H 4.501311 4.676598 5.441378 3.455788 2.156403 12 C 3.760558 3.955672 4.527757 3.066507 2.536834 13 C 4.390034 4.744717 4.922503 3.760558 3.612414 14 H 3.845178 3.742633 4.679639 3.437918 2.821329 15 H 4.744717 5.295540 5.164939 3.955672 3.937410 16 H 4.922503 5.164939 5.364025 4.527757 4.481435 6 7 8 9 10 6 H 0.000000 7 H 3.073244 0.000000 8 H 2.558380 1.751089 0.000000 9 C 2.821329 2.169842 2.156403 0.000000 10 H 2.615914 3.060313 2.495695 1.084947 0.000000 11 H 3.794146 2.495695 2.427706 1.086957 1.751089 12 C 3.437918 2.764451 3.455788 1.508290 2.137882 13 C 3.845178 3.988795 4.501311 2.506171 2.634098 14 H 4.063258 2.615914 3.794146 2.196298 3.073244 15 H 3.742633 4.548659 4.676598 2.766452 2.446098 16 H 4.679639 4.695202 5.441378 3.486462 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.130687 0.000000 13 C 3.170814 1.315660 0.000000 14 H 2.558380 1.076828 2.072341 0.000000 15 H 3.466728 2.092448 1.074592 3.042139 0.000000 16 H 4.079337 2.091101 1.073284 2.415557 1.824469 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 0.128362 2.191260 -0.985976 2 1 0 1.186207 2.367192 -0.916981 3 1 0 -0.378069 2.655231 -1.810717 4 6 0 -0.510307 1.445840 -0.109956 5 6 0 0.128362 0.764712 1.074571 6 1 0 -1.570442 1.288886 -0.215016 7 1 0 1.196745 0.953509 1.079212 8 1 0 -0.280402 1.181022 1.991672 9 6 0 -0.128362 -0.764712 1.074571 10 1 0 -1.196745 -0.953509 1.079212 11 1 0 0.280402 -1.181022 1.991672 12 6 0 0.510307 -1.445840 -0.109956 13 6 0 -0.128362 -2.191260 -0.985976 14 1 0 1.570442 -1.288886 -0.215016 15 1 0 -1.186207 -2.367192 -0.916981 16 1 0 0.378069 -2.655231 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446596 2.1866096 1.7839106 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382860219 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\chair boat\chair irc min check.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000091 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) (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=5820854. 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(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0018 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 0.000005297 -0.000006977 0.000000128 2 1 -0.000002305 0.000001721 0.000001499 3 1 -0.000002848 0.000003115 -0.000000022 4 6 0.000014636 0.000007125 -0.000002995 5 6 -0.000009273 -0.000004962 0.000002051 6 1 -0.000003536 -0.000002601 -0.000001132 7 1 0.000001415 0.000001260 0.000002369 8 1 0.000004076 0.000001317 0.000000554 9 6 0.000009270 -0.000004967 -0.000002051 10 1 -0.000001414 0.000001261 -0.000002369 11 1 -0.000004076 0.000001319 -0.000000554 12 6 -0.000014632 0.000007133 0.000002995 13 6 -0.000005301 -0.000006974 -0.000000128 14 1 0.000003535 -0.000002603 0.000001132 15 1 0.000002306 0.000001720 -0.000001499 16 1 0.000002849 0.000003114 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014636 RMS 0.000004753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010275 RMS 0.000003238 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= -2.78D-08 DEPred=-3.58D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.42D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03270 0.03731 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20597 0.21963 Eigenvalues --- 0.22000 0.22799 0.28645 0.31563 0.32098 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36411 0.36610 0.36812 0.36876 0.37722 Eigenvalues --- 0.62983 0.65005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61306128D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84605 0.15550 -0.00233 0.00477 -0.00399 Iteration 1 RMS(Cart)= 0.00009048 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.07D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R10 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A3 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A4 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A5 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A6 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A14 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A15 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A16 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A17 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A18 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A19 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A20 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A21 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D2 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D3 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D4 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D5 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D6 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D7 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D8 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D9 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D11 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D14 3.13251 0.00000 -0.00006 0.00005 -0.00001 3.13251 D15 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D16 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D17 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D18 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D19 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D20 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D21 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D22 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D23 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D24 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D25 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D26 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D27 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D28 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D29 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.414753D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(5,8) 1.087 -DE/DX = 0.0 ! ! R8 R(5,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8623 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8382 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.9751 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.7048 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(4,5,7) 109.9836 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(4,5,9) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,5,9) 109.5498 -DE/DX = 0.0 ! ! A12 A(8,5,9) 108.389 -DE/DX = 0.0 ! ! A13 A(5,9,10) 109.5498 -DE/DX = 0.0 ! ! A14 A(5,9,11) 108.389 -DE/DX = 0.0 ! ! A15 A(5,9,12) 112.0405 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4615 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9836 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2943 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.9751 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.3201 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7048 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.3267 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.7198 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.8392 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.1143 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -1.8382 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 115.9105 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -123.9356 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 178.2065 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -64.0448 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 56.1091 -DE/DX = 0.0 ! ! D11 D(4,5,9,10) -58.1754 -DE/DX = 0.0 ! ! D12 D(4,5,9,11) -175.1506 -DE/DX = 0.0 ! ! D13 D(4,5,9,12) 64.1694 -DE/DX = 0.0 ! ! D14 D(7,5,9,10) 179.4799 -DE/DX = 0.0 ! ! D15 D(7,5,9,11) 62.5047 -DE/DX = 0.0 ! ! D16 D(7,5,9,12) -58.1754 -DE/DX = 0.0 ! ! D17 D(8,5,9,10) 62.5047 -DE/DX = 0.0 ! ! D18 D(8,5,9,11) -54.4706 -DE/DX = 0.0 ! ! D19 D(8,5,9,12) -175.1506 -DE/DX = 0.0 ! ! D20 D(5,9,12,13) -123.9356 -DE/DX = 0.0 ! ! D21 D(5,9,12,14) 56.1091 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -1.8382 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 178.2065 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 115.9105 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -64.0448 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 0.3267 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -179.8392 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -179.7198 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 0.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137685 0.985831 -0.499492 2 1 0 2.130956 0.916847 -1.571846 3 1 0 2.681307 1.810426 -0.079426 4 6 0 1.511635 0.109967 0.256739 5 6 0 0.731421 -1.074353 -0.256673 6 1 0 1.537463 0.215009 1.328120 7 1 0 0.735592 -1.078985 -1.341602 8 1 0 1.210999 -1.991582 0.075249 9 6 0 -0.731980 -1.073977 0.256654 10 1 0 -0.736154 -1.078626 1.341582 11 1 0 -1.212035 -1.990950 -0.075285 12 6 0 -1.511577 0.110758 -0.256737 13 6 0 -2.137171 0.986934 0.499510 14 1 0 -1.537351 0.215834 -1.328116 15 1 0 -2.130479 0.917927 1.571863 16 1 0 -2.680364 1.811820 0.079459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073284 1.824469 0.000000 4 C 1.315660 2.092448 2.091101 0.000000 5 C 2.506171 2.766452 3.486462 1.508290 0.000000 6 H 2.072341 3.042139 2.415557 1.076828 2.196298 7 H 2.634098 2.446098 3.705076 2.137882 1.084947 8 H 3.170814 3.466728 4.079337 2.130687 1.086957 9 C 3.612414 3.937410 4.481435 2.536834 1.550822 10 H 3.988795 4.548659 4.695202 2.764451 2.169842 11 H 4.501311 4.676598 5.441378 3.455788 2.156403 12 C 3.760558 3.955672 4.527757 3.066507 2.536834 13 C 4.390034 4.744717 4.922503 3.760558 3.612414 14 H 3.845178 3.742633 4.679639 3.437918 2.821329 15 H 4.744717 5.295540 5.164939 3.955672 3.937410 16 H 4.922503 5.164939 5.364025 4.527757 4.481435 6 7 8 9 10 6 H 0.000000 7 H 3.073244 0.000000 8 H 2.558380 1.751089 0.000000 9 C 2.821329 2.169842 2.156403 0.000000 10 H 2.615914 3.060313 2.495695 1.084947 0.000000 11 H 3.794146 2.495695 2.427706 1.086957 1.751089 12 C 3.437918 2.764451 3.455788 1.508290 2.137882 13 C 3.845178 3.988795 4.501311 2.506171 2.634098 14 H 4.063258 2.615914 3.794146 2.196298 3.073244 15 H 3.742633 4.548659 4.676598 2.766452 2.446098 16 H 4.679639 4.695202 5.441378 3.486462 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.130687 0.000000 13 C 3.170814 1.315660 0.000000 14 H 2.558380 1.076828 2.072341 0.000000 15 H 3.466728 2.092448 1.074592 3.042139 0.000000 16 H 4.079337 2.091101 1.073284 2.415557 1.824469 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 0.128362 2.191260 -0.985976 2 1 0 1.186207 2.367192 -0.916981 3 1 0 -0.378069 2.655231 -1.810717 4 6 0 -0.510307 1.445840 -0.109956 5 6 0 0.128362 0.764712 1.074571 6 1 0 -1.570442 1.288886 -0.215016 7 1 0 1.196745 0.953509 1.079212 8 1 0 -0.280402 1.181022 1.991672 9 6 0 -0.128362 -0.764712 1.074571 10 1 0 -1.196745 -0.953509 1.079212 11 1 0 0.280402 -1.181022 1.991672 12 6 0 0.510307 -1.445840 -0.109956 13 6 0 -0.128362 -2.191260 -0.985976 14 1 0 1.570442 -1.288886 -0.215016 15 1 0 -1.186207 -2.367192 -0.916981 16 1 0 0.378069 -2.655231 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446596 2.1866096 1.7839106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.399978 0.396374 0.549010 -0.078349 -0.040205 2 H 0.399978 0.472004 -0.021818 -0.055068 -0.001964 0.002328 3 H 0.396374 -0.021818 0.467188 -0.051146 0.002631 -0.002165 4 C 0.549010 -0.055068 -0.051146 5.266748 0.267077 0.398152 5 C -0.078349 -0.001964 0.002631 0.267077 5.458653 -0.041260 6 H -0.040205 0.002328 -0.002165 0.398152 -0.041260 0.461019 7 H 0.001954 0.002358 0.000056 -0.050528 0.391223 0.002267 8 H 0.000533 0.000080 -0.000064 -0.048813 0.387702 -0.000154 9 C 0.000848 0.000001 -0.000071 -0.090307 0.248416 -0.000404 10 H 0.000080 0.000004 0.000001 -0.001258 -0.041200 0.001946 11 H -0.000049 0.000000 0.000001 0.003923 -0.045026 -0.000024 12 C 0.000696 0.000027 0.000006 0.001762 -0.090307 0.000186 13 C -0.000064 0.000000 0.000004 0.000696 0.000848 0.000060 14 H 0.000060 0.000028 0.000001 0.000186 -0.000404 0.000019 15 H 0.000000 0.000000 0.000000 0.000027 0.000001 0.000028 16 H 0.000004 0.000000 0.000000 0.000006 -0.000071 0.000001 7 8 9 10 11 12 1 C 0.001954 0.000533 0.000848 0.000080 -0.000049 0.000696 2 H 0.002358 0.000080 0.000001 0.000004 0.000000 0.000027 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 C -0.050528 -0.048813 -0.090307 -0.001258 0.003923 0.001762 5 C 0.391223 0.387702 0.248416 -0.041200 -0.045026 -0.090307 6 H 0.002267 -0.000154 -0.000404 0.001946 -0.000024 0.000186 7 H 0.501007 -0.023223 -0.041200 0.002908 -0.001294 -0.001258 8 H -0.023223 0.503809 -0.045026 -0.001294 -0.001409 0.003923 9 C -0.041200 -0.045026 5.458653 0.391223 0.387702 0.267077 10 H 0.002908 -0.001294 0.391223 0.501007 -0.023223 -0.050528 11 H -0.001294 -0.001409 0.387702 -0.023223 0.503809 -0.048813 12 C -0.001258 0.003923 0.267077 -0.050528 -0.048813 5.266748 13 C 0.000080 -0.000049 -0.078349 0.001954 0.000533 0.549010 14 H 0.001946 -0.000024 -0.041260 0.002267 -0.000154 0.398152 15 H 0.000004 0.000000 -0.001964 0.002358 0.000080 -0.055068 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051146 13 14 15 16 1 C -0.000064 0.000060 0.000000 0.000004 2 H 0.000000 0.000028 0.000000 0.000000 3 H 0.000004 0.000001 0.000000 0.000000 4 C 0.000696 0.000186 0.000027 0.000006 5 C 0.000848 -0.000404 0.000001 -0.000071 6 H 0.000060 0.000019 0.000028 0.000001 7 H 0.000080 0.001946 0.000004 0.000001 8 H -0.000049 -0.000024 0.000000 0.000001 9 C -0.078349 -0.041260 -0.001964 0.002631 10 H 0.001954 0.002267 0.002358 0.000056 11 H 0.000533 -0.000154 0.000080 -0.000064 12 C 0.549010 0.398152 -0.055068 -0.051146 13 C 5.187656 -0.040205 0.399978 0.396374 14 H -0.040205 0.461019 0.002328 -0.002165 15 H 0.399978 0.002328 0.472004 -0.021818 16 H 0.396374 -0.002165 -0.021818 0.467188 Mulliken charges: 1 1 C -0.418525 2 H 0.202042 3 H 0.209003 4 C -0.190465 5 C -0.457970 6 H 0.218208 7 H 0.213698 8 H 0.224008 9 C -0.457970 10 H 0.213698 11 H 0.224008 12 C -0.190465 13 C -0.418525 14 H 0.218208 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C 0.027743 5 C -0.020263 9 C -0.020263 12 C 0.027743 13 C -0.007480 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7678 YYYY= -710.6062 ZZZZ= -250.2973 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382860219D+02 E-N=-9.757276521087D+02 KE= 2.312793206813D+02 Symmetry A KE= 1.166988400284D+02 Symmetry B KE= 1.145804806529D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G|C6H10|YHL211|13-Mar-2014 |0||# opt rhf/3-21g scrf=check geom=connectivity||Title Card Required| |0,1|C,2.1376845197,0.9858306987,-0.4994918837|H,2.1309563638,0.916846 6999,-1.5718463166|H,2.6813066911,1.8104258735,-0.0794261548|C,1.51163 45687,0.1099665647,0.2567388482|C,0.7314211279,-1.074353009,-0.2566730 563|H,1.5374628854,0.2150094783,1.3281196381|H,0.7355924238,-1.0789847 9,-1.3416018575|H,1.2109990893,-1.9915821401,0.075248932|C,-0.73198015 45,-1.0739768743,0.2566535317|H,-0.7361538655,-1.0786262066,1.34158224 86|H,-1.212035405,-1.9909502593,-0.0752851285|C,-1.5115771292,0.110757 9203,-0.2567368394|C,-2.1371711711,0.9869340046,0.4995098176|H,-1.5373 507696,0.2158337381,-1.3281157194|H,-2.1304789227,0.9179270194,1.57186 29963|H,-2.6803641211,1.8118196224,0.0794590817||Version=EM64W-G09RevD .01|State=1-A|HF=-231.691667|RMSD=4.781e-009|RMSF=4.753e-006|Dipole=-0 .000039,-0.1497264,-0.0000014|Quadrupole=-2.207326,0.3270806,1.8802454 ,0.0006584,0.118237,-0.0000449|PG=C02 [X(C6H10)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:30:24 2014.