Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4208. 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 29-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Anti 3_alix.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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 -4.43626 0.69645 -1.65015 C -3.45976 0.08775 -2.30893 H -5.28687 1.17249 -2.15615 H -4.46001 0.7654 -0.55431 H -3.43601 0.01879 -3.40477 C -2.26423 -0.63612 -1.66214 H -1.58781 0.09914 -2.04522 H -2.20996 -1.51887 -2.26439 C -1.88032 -0.9803 -0.21102 H -2.64708 -1.58452 0.22704 H -1.77184 -0.07748 0.35293 C -0.54896 -1.75426 -0.20205 C 0.17213 -1.95246 -1.29695 H -0.24518 -2.12877 0.78468 H 1.12159 -2.50443 -1.29056 H -0.13166 -1.57795 -2.28368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.3695 estimate D2E/DX2 ! ! A6 A(5,2,6) 111.8861 estimate D2E/DX2 ! ! A7 A(2,6,7) 90.9974 estimate D2E/DX2 ! ! A8 A(2,6,8) 100.9978 estimate D2E/DX2 ! ! A9 A(2,6,9) 133.9744 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(9,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -177.9754 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 2.0232 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -112.9504 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 136.9896 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 5.7386 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 68.8838 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -41.1763 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -172.4272 estimate D2E/DX2 ! ! D11 D(2,6,9,10) 58.9077 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -61.0922 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 178.9078 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 170.4245 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 50.4245 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -69.5755 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -69.5755 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 170.4245 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 50.4245 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 5.73 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -174.2687 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 125.73 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -54.2688 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -114.27 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 65.7313 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 -4.436260 0.696446 -1.650149 2 6 0 -3.459763 0.087747 -2.308930 3 1 0 -5.286867 1.172494 -2.156148 4 1 0 -4.460013 0.765402 -0.554311 5 1 0 -3.436009 0.018794 -3.404769 6 6 0 -2.264235 -0.636117 -1.662143 7 1 0 -1.587814 0.099143 -2.045220 8 1 0 -2.209961 -1.518870 -2.264391 9 6 0 -1.880318 -0.980302 -0.211025 10 1 0 -2.647084 -1.584516 0.227036 11 1 0 -1.771838 -0.077478 0.352925 12 6 0 -0.548965 -1.754264 -0.202053 13 6 0 0.172128 -1.952457 -1.296950 14 1 0 -0.245177 -2.128772 0.784678 15 1 0 1.121587 -2.504432 -1.290555 16 1 0 -0.131658 -1.577947 -2.283681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.548247 1.540000 3.556884 2.830723 2.199706 7 H 2.937090 1.890467 3.853231 3.303973 2.295790 8 H 3.200207 2.035978 4.089317 3.633869 2.273338 9 C 3.378669 2.834886 4.474663 3.133712 3.690307 10 H 3.453659 3.144524 4.499903 3.069092 4.047593 11 H 3.422048 3.156242 4.495922 2.959697 4.110839 12 C 4.818094 4.037905 5.901874 4.665737 4.662204 13 C 5.327164 4.286860 6.348557 5.421715 4.620323 14 H 5.610295 4.981659 6.705629 5.285260 5.687258 15 H 6.423752 5.361459 7.438906 6.510616 5.622121 16 H 4.909564 3.721754 5.844431 5.216959 3.837337 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.019918 2.530335 1.070000 0.000000 11 H 2.148263 2.411671 3.019918 1.070000 1.747303 12 C 2.514809 2.812754 2.658487 1.540000 2.148263 13 C 2.793202 2.804704 2.607353 2.517311 3.225813 14 H 3.505930 3.843774 3.678203 2.232508 2.525140 15 H 3.884902 3.832620 3.608171 3.535505 4.165598 16 H 2.412723 2.233804 2.079232 2.776850 3.554027 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.164907 1.325916 0.000000 14 H 2.593243 1.098263 2.130353 0.000000 15 H 4.118621 2.130336 1.098267 2.513117 0.000000 16 H 3.448665 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790384 0.298299 0.050695 2 6 0 1.845669 -0.626558 -0.050326 3 1 0 3.861468 0.060669 0.000688 4 1 0 2.565197 1.364016 0.191129 5 1 0 2.070855 -1.692275 -0.190757 6 6 0 0.329428 -0.357651 -0.032902 7 1 0 0.231608 -0.863316 0.904986 8 1 0 -0.001089 -1.001202 -0.821255 9 6 0 -0.529805 0.920289 -0.019155 10 1 0 -0.305903 1.509935 -0.883496 11 1 0 -0.314534 1.485338 0.863612 12 6 0 -2.021117 0.536330 -0.031928 13 6 0 -2.438787 -0.718741 0.059731 14 1 0 -2.710664 1.386265 -0.123127 15 1 0 -3.502331 -0.992567 0.050603 16 1 0 -1.749239 -1.568675 0.150934 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7835231 1.6210777 1.4355756 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6794192871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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 canonical form, NReq=4722836. 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) = -231.656190309 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18333 -11.18303 -11.17350 -11.16489 -11.16359 Alpha occ. eigenvalues -- -11.15809 -1.09747 -1.04581 -0.96576 -0.89132 Alpha occ. eigenvalues -- -0.76277 -0.71824 -0.65088 -0.63499 -0.62129 Alpha occ. eigenvalues -- -0.58036 -0.56496 -0.52598 -0.49601 -0.46610 Alpha occ. eigenvalues -- -0.44936 -0.36526 -0.35276 Alpha virt. eigenvalues -- 0.18935 0.20086 0.26803 0.28464 0.30131 Alpha virt. eigenvalues -- 0.31529 0.33266 0.34516 0.34728 0.37687 Alpha virt. eigenvalues -- 0.38392 0.39458 0.41483 0.49737 0.53522 Alpha virt. eigenvalues -- 0.58513 0.62971 0.89116 0.90533 0.92395 Alpha virt. eigenvalues -- 0.94708 0.97468 0.99596 1.05348 1.06942 Alpha virt. eigenvalues -- 1.08978 1.09152 1.10802 1.11768 1.12564 Alpha virt. eigenvalues -- 1.22716 1.24992 1.30054 1.31110 1.31645 Alpha virt. eigenvalues -- 1.34129 1.37387 1.38370 1.38934 1.43816 Alpha virt. eigenvalues -- 1.47800 1.51627 1.56856 1.62638 1.66826 Alpha virt. eigenvalues -- 1.71991 1.78860 2.01598 2.04935 2.15474 Alpha virt. eigenvalues -- 2.65908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207852 0.539937 0.389571 0.399662 -0.034571 -0.085075 2 C 0.539937 5.264563 -0.047597 -0.051265 0.400152 0.281076 3 H 0.389571 -0.047597 0.481815 -0.023688 -0.001835 0.002558 4 H 0.399662 -0.051265 -0.023688 0.475045 0.001889 -0.003489 5 H -0.034571 0.400152 -0.001835 0.001889 0.455922 -0.045929 6 C -0.085075 0.281076 0.002558 -0.003489 -0.045929 5.464645 7 H 0.001454 -0.094309 -0.000153 0.000229 -0.000437 0.379835 8 H 0.002538 -0.059711 -0.000068 0.000056 -0.001884 0.387801 9 C 0.000253 -0.018084 0.000003 0.000829 0.001265 0.256305 10 H 0.000908 -0.001319 -0.000009 0.000168 -0.000010 -0.045476 11 H 0.000497 0.000149 -0.000004 0.000190 -0.000018 -0.043248 12 C -0.000043 0.001845 0.000000 -0.000009 -0.000038 -0.078517 13 C -0.000009 0.000318 0.000000 0.000000 0.000012 -0.019206 14 H 0.000001 -0.000015 0.000000 0.000000 0.000000 0.002330 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000205 16 H -0.000003 0.000004 0.000000 0.000000 0.000049 -0.002405 7 8 9 10 11 12 1 C 0.001454 0.002538 0.000253 0.000908 0.000497 -0.000043 2 C -0.094309 -0.059711 -0.018084 -0.001319 0.000149 0.001845 3 H -0.000153 -0.000068 0.000003 -0.000009 -0.000004 0.000000 4 H 0.000229 0.000056 0.000829 0.000168 0.000190 -0.000009 5 H -0.000437 -0.001884 0.001265 -0.000010 -0.000018 -0.000038 6 C 0.379835 0.387801 0.256305 -0.045476 -0.043248 -0.078517 7 H 0.549728 -0.026373 -0.046891 0.003645 -0.003330 -0.001156 8 H -0.026373 0.517287 -0.045754 -0.001937 0.003344 -0.001723 9 C -0.046891 -0.045754 5.387761 0.384089 0.384853 0.290952 10 H 0.003645 -0.001937 0.384089 0.499516 -0.024975 -0.046018 11 H -0.003330 0.003344 0.384853 -0.024975 0.496315 -0.045944 12 C -0.001156 -0.001723 0.290952 -0.046018 -0.045944 5.238623 13 C -0.001252 -0.001033 -0.076539 0.001662 0.000849 0.544664 14 H 0.000008 0.000053 -0.039023 -0.000692 -0.000114 0.399757 15 H 0.000007 0.000015 0.002455 -0.000042 -0.000046 -0.045907 16 H 0.000605 -0.000466 -0.003833 0.000121 0.000090 -0.049448 13 14 15 16 1 C -0.000009 0.000001 0.000000 -0.000003 2 C 0.000318 -0.000015 0.000000 0.000004 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000012 0.000000 0.000000 0.000049 6 C -0.019206 0.002330 0.000205 -0.002405 7 H -0.001252 0.000008 0.000007 0.000605 8 H -0.001033 0.000053 0.000015 -0.000466 9 C -0.076539 -0.039023 0.002455 -0.003833 10 H 0.001662 -0.000692 -0.000042 0.000121 11 H 0.000849 -0.000114 -0.000046 0.000090 12 C 0.544664 0.399757 -0.045907 -0.049448 13 C 5.220194 -0.036033 0.390991 0.399132 14 H -0.036033 0.450262 -0.002109 0.001723 15 H 0.390991 -0.002109 0.469864 -0.023029 16 H 0.399132 0.001723 -0.023029 0.462584 Mulliken charges: 1 1 C -0.422972 2 C -0.215743 3 H 0.199406 4 H 0.200384 5 H 0.225434 6 C -0.451411 7 H 0.238390 8 H 0.227856 9 C -0.478642 10 H 0.230368 11 H 0.231393 12 C -0.207038 13 C -0.423748 14 H 0.223853 15 H 0.207596 16 H 0.214874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023182 2 C 0.009691 6 C 0.014835 9 C -0.016880 12 C 0.016815 13 C -0.001278 Electronic spatial extent (au): = 842.3214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2497 Y= -0.0665 Z= 0.0374 Tot= 0.2611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0153 YY= -35.6696 ZZ= -42.4827 XY= -0.9294 XZ= 0.2549 YZ= 0.2132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0406 YY= 3.3862 ZZ= -3.4268 XY= -0.9294 XZ= 0.2549 YZ= 0.2132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6915 YYY= -0.9309 ZZZ= 0.0303 XYY= -0.2177 XXY= 0.0355 XXZ= -0.6862 XZZ= -0.3081 YZZ= 0.8694 YYZ= -0.1874 XYZ= 1.5346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.4793 YYYY= -170.1874 ZZZZ= -57.4324 XXXY= 0.6454 XXXZ= 0.2459 YYYX= -4.2555 YYYZ= 0.8520 ZZZX= 0.4622 ZZZY= 0.1489 XXYY= -171.5979 XXZZ= -191.5174 YYZZ= -38.8906 XXYZ= 0.8475 YYXZ= 0.0126 ZZXY= -1.0861 N-N= 2.146794192871D+02 E-N=-9.672653481262D+02 KE= 2.310256629525D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.008616226 0.006512436 -0.003458056 2 6 -0.034545408 -0.008194618 0.036615997 3 1 0.015097343 -0.005168479 0.005674701 4 1 0.002130732 -0.004513266 -0.016932782 5 1 -0.001719626 0.003379409 0.017051606 6 6 -0.006091484 0.020922421 -0.036776229 7 1 0.036080925 -0.008082502 -0.000033376 8 1 0.010729755 -0.009821376 -0.001745644 9 6 -0.006806193 0.000856769 -0.017904202 10 1 -0.006690563 -0.005398729 0.008277812 11 1 0.000116244 0.007315005 0.009230307 12 6 -0.003071067 0.002806788 -0.002923297 13 6 0.012263355 -0.005906101 -0.003290531 14 1 -0.001174807 0.004490856 -0.016783616 15 1 -0.015031821 0.008211218 0.003398760 16 1 0.007328843 -0.007409831 0.019598550 ------------------------------------------------------------------- Cartesian Forces: Max 0.036776229 RMS 0.013703895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072145598 RMS 0.014683903 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01477 0.01507 Eigenvalues --- 0.02098 0.03069 0.03069 0.03069 0.03069 Eigenvalues --- 0.04356 0.04590 0.05410 0.08669 0.12376 Eigenvalues --- 0.12389 0.14583 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.22000 Eigenvalues --- 0.22001 0.22211 0.28519 0.28519 0.28519 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-5.39449499D-02 EMin= 2.36824013D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.19714906 RMS(Int)= 0.01077266 Iteration 2 RMS(Cart)= 0.01841213 RMS(Int)= 0.00205683 Iteration 3 RMS(Cart)= 0.00004163 RMS(Int)= 0.00205672 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00205672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01511 0.00000 -0.01593 -0.01593 2.48969 R2 2.07542 -0.01655 0.00000 -0.02926 -0.02926 2.04616 R3 2.07542 -0.01722 0.00000 -0.03046 -0.03046 2.04496 R4 2.07542 -0.01726 0.00000 -0.03052 -0.03052 2.04489 R5 2.91018 0.00136 0.00000 0.00277 0.00277 2.91295 R6 2.02201 0.01727 0.00000 0.02813 0.02813 2.05014 R7 2.02201 0.00963 0.00000 0.01569 0.01569 2.03769 R8 2.91018 -0.00474 0.00000 -0.00971 -0.00971 2.90047 R9 2.02201 0.01123 0.00000 0.01830 0.01830 2.04030 R10 2.02201 0.01105 0.00000 0.01800 0.01800 2.04001 R11 2.91018 -0.00083 0.00000 -0.00170 -0.00170 2.90848 R12 2.50562 -0.01303 0.00000 -0.01373 -0.01373 2.49188 R13 2.07542 -0.01694 0.00000 -0.02995 -0.02995 2.04547 R14 2.07542 -0.01710 0.00000 -0.03024 -0.03024 2.04518 R15 2.07542 -0.02216 0.00000 -0.03919 -0.03919 2.03623 A1 2.14180 -0.00059 0.00000 -0.00190 -0.00191 2.13989 A2 2.14183 -0.00309 0.00000 -0.01003 -0.01004 2.13179 A3 1.99956 0.00368 0.00000 0.01194 0.01193 2.01149 A4 2.14183 -0.00775 0.00000 -0.02118 -0.02127 2.12057 A5 2.18811 0.01058 0.00000 0.02692 0.02684 2.21495 A6 1.95278 -0.00276 0.00000 -0.00507 -0.00515 1.94763 A7 1.58820 0.04541 0.00000 0.15539 0.15571 1.74391 A8 1.76274 0.03329 0.00000 0.08136 0.07640 1.83915 A9 2.33829 -0.07215 0.00000 -0.17590 -0.17477 2.16352 A10 1.91063 -0.00833 0.00000 -0.03177 -0.03795 1.87269 A11 1.91063 -0.00566 0.00000 -0.02154 -0.01369 1.89694 A12 1.91063 0.01395 0.00000 0.01366 0.01362 1.92425 A13 1.91063 -0.00539 0.00000 -0.00733 -0.00732 1.90331 A14 1.91063 -0.00456 0.00000 -0.00461 -0.00449 1.90615 A15 1.91063 0.02663 0.00000 0.07305 0.07286 1.98350 A16 1.91063 0.00130 0.00000 -0.01513 -0.01567 1.89496 A17 1.91063 -0.00846 0.00000 -0.02062 -0.02120 1.88944 A18 1.91063 -0.00951 0.00000 -0.02536 -0.02596 1.88468 A19 2.14180 0.03068 0.00000 0.07775 0.07775 2.21954 A20 1.99956 -0.01115 0.00000 -0.02529 -0.02529 1.97426 A21 2.14183 -0.01953 0.00000 -0.05247 -0.05248 2.08936 A22 2.14180 -0.00561 0.00000 -0.01820 -0.01820 2.12359 A23 2.14183 0.00390 0.00000 0.01266 0.01265 2.15448 A24 1.99956 0.00171 0.00000 0.00554 0.00554 2.00509 D1 0.00003 -0.00130 0.00000 -0.00860 -0.00868 -0.00865 D2 -3.10626 -0.00388 0.00000 -0.03390 -0.03382 -3.14008 D3 -3.14159 -0.00052 0.00000 -0.00219 -0.00227 3.13932 D4 0.03531 -0.00310 0.00000 -0.02750 -0.02742 0.00790 D5 -1.97136 0.00127 0.00000 -0.00585 0.00118 -1.97017 D6 2.39092 -0.00287 0.00000 -0.01378 -0.01818 2.37274 D7 0.10016 0.00367 0.00000 0.03800 0.03556 0.13572 D8 1.20225 -0.00095 0.00000 -0.02842 -0.02151 1.18074 D9 -0.71866 -0.00509 0.00000 -0.03635 -0.04087 -0.75953 D10 -3.00942 0.00145 0.00000 0.01543 0.01287 -2.99655 D11 1.02813 -0.00700 0.00000 -0.04948 -0.04931 0.97883 D12 -1.06626 -0.00249 0.00000 -0.02364 -0.02318 -1.08944 D13 3.12253 -0.00435 0.00000 -0.03448 -0.03422 3.08831 D14 2.97447 0.00341 0.00000 0.03757 0.03860 3.01307 D15 0.88007 0.00791 0.00000 0.06341 0.06473 0.94480 D16 -1.21432 0.00605 0.00000 0.05256 0.05369 -1.16063 D17 -1.21432 -0.00171 0.00000 -0.00616 -0.00775 -1.22207 D18 2.97447 0.00279 0.00000 0.01968 0.01838 2.99285 D19 0.88007 0.00093 0.00000 0.00883 0.00734 0.88742 D20 0.10001 0.00101 0.00000 0.01030 0.01026 0.11027 D21 -3.04156 0.00032 0.00000 0.00333 0.00323 -3.03833 D22 2.19440 0.00553 0.00000 0.03343 0.03312 2.22752 D23 -0.94717 0.00484 0.00000 0.02646 0.02609 -0.92108 D24 -1.99439 -0.00388 0.00000 -0.01325 -0.01281 -2.00720 D25 1.14723 -0.00457 0.00000 -0.02022 -0.01984 1.12739 D26 -3.14157 -0.00050 0.00000 -0.00484 -0.00480 3.13682 D27 0.00003 0.00021 0.00000 0.00099 0.00104 0.00107 D28 0.00000 0.00024 0.00000 0.00269 0.00265 0.00265 D29 -3.14159 0.00095 0.00000 0.00853 0.00848 -3.13310 Item Value Threshold Converged? Maximum Force 0.072146 0.000450 NO RMS Force 0.014684 0.000300 NO Maximum Displacement 0.615708 0.001800 NO RMS Displacement 0.196663 0.001200 NO Predicted change in Energy=-2.735704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.444561 0.664691 -1.498365 2 6 0 -3.542752 0.112894 -2.284518 3 1 0 -5.331774 1.153270 -1.881201 4 1 0 -4.345712 0.665584 -0.420744 5 1 0 -3.653139 0.116182 -3.360978 6 6 0 -2.250846 -0.606424 -1.848988 7 1 0 -1.511497 0.088258 -2.233379 8 1 0 -2.200633 -1.496343 -2.455828 9 6 0 -1.903544 -0.937291 -0.391005 10 1 0 -2.702849 -1.523166 0.037453 11 1 0 -1.811585 -0.019235 0.169433 12 6 0 -0.590423 -1.724333 -0.232547 13 6 0 0.279985 -2.020449 -1.177818 14 1 0 -0.405084 -2.041136 0.785742 15 1 0 1.182428 -2.578562 -0.964737 16 1 0 0.159740 -1.729070 -2.208207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317488 0.000000 3 H 1.082783 2.108470 0.000000 4 H 1.082146 2.103299 1.828412 0.000000 5 H 2.096792 1.082110 2.466395 3.070257 0.000000 6 C 2.559503 1.541468 3.548193 2.836609 2.185108 7 H 3.078212 2.032048 3.981557 3.413463 2.420513 8 H 3.259144 2.102445 4.141822 3.662904 2.351448 9 C 3.201463 2.715747 4.282977 2.921349 3.604390 10 H 3.190458 2.962039 4.213762 2.774810 3.890995 11 H 3.190905 3.006039 4.239293 2.690556 3.984151 12 C 4.707878 4.037602 5.786110 4.455257 4.749190 13 C 5.443719 4.515447 6.485298 5.402316 4.980045 14 H 5.371780 4.889918 6.448960 4.930567 5.692026 15 H 6.516629 5.595809 7.563154 6.432787 6.032108 16 H 5.237706 4.136074 6.210600 5.406339 4.389975 6 7 8 9 10 6 C 0.000000 7 H 1.084885 0.000000 8 H 1.078301 1.742226 0.000000 9 C 1.534864 2.144713 2.159698 0.000000 10 H 2.145550 3.028644 2.543500 1.079682 0.000000 11 H 2.147502 2.423864 3.037302 1.079524 1.753162 12 C 2.572860 2.852577 2.754585 1.539101 2.139091 13 C 2.975743 2.961464 2.839272 2.561271 3.259060 14 H 3.522362 3.856625 3.745473 2.201951 2.471427 15 H 4.056920 3.997326 3.852227 3.542056 4.148930 16 H 2.683337 2.469079 2.384710 2.861168 3.644146 11 12 13 14 15 11 H 0.000000 12 C 2.135458 0.000000 13 C 3.192900 1.318648 0.000000 14 H 2.538929 1.082417 2.079739 0.000000 15 H 4.098854 2.099717 1.082264 2.423468 0.000000 16 H 3.530273 2.113291 1.077526 3.062701 1.820369 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745259 0.388498 0.047545 2 6 0 1.899372 -0.616555 -0.053053 3 1 0 3.818890 0.253721 0.007911 4 1 0 2.412853 1.409527 0.181877 5 1 0 2.243245 -1.633487 -0.189301 6 6 0 0.360414 -0.538888 -0.011827 7 1 0 0.172142 -1.056651 0.922759 8 1 0 0.020292 -1.181214 -0.808361 9 6 0 -0.432124 0.775526 -0.014142 10 1 0 -0.150153 1.355556 -0.880036 11 1 0 -0.186579 1.339998 0.872679 12 6 0 -1.957995 0.576279 -0.043290 13 6 0 -2.614579 -0.563446 0.050291 14 1 0 -2.505802 1.504021 -0.147351 15 1 0 -3.695889 -0.600186 0.023541 16 1 0 -2.131082 -1.519772 0.163136 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4650873 1.5828999 1.4166119 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3690836442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Anti 3_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.002801 0.002023 0.009477 Ang= 1.16 deg. 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 canonical form, NReq=4722824. 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) = -231.681451313 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003236621 0.002911531 0.002369646 2 6 -0.001254498 -0.012289237 0.018847594 3 1 0.006539358 -0.002659890 0.000508004 4 1 -0.000019153 -0.001418094 -0.005873828 5 1 -0.001825979 0.002569375 0.005180532 6 6 -0.000760462 0.017641292 -0.021265961 7 1 0.012353019 -0.006341154 -0.000248060 8 1 0.003620403 -0.005629887 -0.000068349 9 6 -0.000801607 -0.002638779 -0.007850494 10 1 -0.002807297 -0.001269955 0.004433484 11 1 -0.001566724 0.002803721 0.004706589 12 6 -0.007316894 0.004373072 -0.000255395 13 6 0.003614476 -0.001528354 -0.000562826 14 1 0.000547988 0.000752770 -0.004720160 15 1 -0.005743257 0.003151955 0.000706567 16 1 -0.001342752 -0.000428367 0.004092655 ------------------------------------------------------------------- Cartesian Forces: Max 0.021265961 RMS 0.006393505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037504159 RMS 0.006563011 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.53D-02 DEPred=-2.74D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9716D-01 Trust test= 9.23D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01449 0.01496 Eigenvalues --- 0.02866 0.03068 0.03069 0.03069 0.03086 Eigenvalues --- 0.03895 0.05020 0.05361 0.09365 0.11156 Eigenvalues --- 0.12850 0.13907 0.15401 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.17165 0.22000 Eigenvalues --- 0.22023 0.25984 0.28503 0.28519 0.30978 Eigenvalues --- 0.33792 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.36462 0.37161 0.37230 0.37230 0.39765 Eigenvalues --- 0.60396 0.60570 RFO step: Lambda=-1.20461122D-02 EMin= 2.36715198D-03 Quartic linear search produced a step of 0.68608. Iteration 1 RMS(Cart)= 0.16648273 RMS(Int)= 0.00894677 Iteration 2 RMS(Cart)= 0.02824836 RMS(Int)= 0.00491808 Iteration 3 RMS(Cart)= 0.00027534 RMS(Int)= 0.00491627 Iteration 4 RMS(Cart)= 0.00000365 RMS(Int)= 0.00491627 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00491627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48969 -0.00452 -0.01093 -0.00037 -0.01130 2.47839 R2 2.04616 -0.00674 -0.02007 -0.00939 -0.02947 2.01670 R3 2.04496 -0.00585 -0.02090 -0.00425 -0.02515 2.01981 R4 2.04489 -0.00496 -0.02094 0.00005 -0.02089 2.02400 R5 2.91295 -0.01119 0.00190 -0.06502 -0.06311 2.84984 R6 2.05014 0.00445 0.01930 -0.00231 0.01699 2.06712 R7 2.03769 0.00485 0.01076 0.00902 0.01978 2.05747 R8 2.90047 -0.00409 -0.00666 -0.01532 -0.02198 2.87849 R9 2.04030 0.00453 0.01255 0.00559 0.01815 2.05845 R10 2.04001 0.00469 0.01235 0.00655 0.01890 2.05890 R11 2.90848 -0.01205 -0.00117 -0.06628 -0.06745 2.84103 R12 2.49188 -0.00560 -0.00942 -0.00491 -0.01433 2.47755 R13 2.04547 -0.00457 -0.02054 0.00147 -0.01908 2.02639 R14 2.04518 -0.00628 -0.02075 -0.00643 -0.02718 2.01800 R15 2.03623 -0.00388 -0.02689 0.01189 -0.01499 2.02124 A1 2.13989 -0.00190 -0.00131 -0.01679 -0.01811 2.12178 A2 2.13179 -0.00022 -0.00689 0.00632 -0.00057 2.13122 A3 2.01149 0.00212 0.00819 0.01052 0.01870 2.03018 A4 2.12057 -0.00310 -0.01459 -0.01308 -0.02791 2.09265 A5 2.21495 -0.00060 0.01841 -0.02593 -0.00777 2.20718 A6 1.94763 0.00370 -0.00353 0.03918 0.03538 1.98301 A7 1.74391 0.02075 0.10683 0.09331 0.20216 1.94608 A8 1.83915 0.01564 0.05242 0.02426 0.05542 1.89456 A9 2.16352 -0.03750 -0.11991 -0.12674 -0.24382 1.91971 A10 1.87269 -0.00533 -0.02603 0.00634 -0.03139 1.84129 A11 1.89694 0.00250 -0.00939 0.03776 0.04772 1.94467 A12 1.92425 0.00714 0.00934 -0.01318 -0.00891 1.91534 A13 1.90331 0.00205 -0.00502 0.03234 0.02730 1.93061 A14 1.90615 0.00142 -0.00308 0.01957 0.01654 1.92268 A15 1.98350 -0.00176 0.04999 -0.06661 -0.01667 1.96682 A16 1.89496 -0.00208 -0.01075 -0.01863 -0.02992 1.86504 A17 1.88944 0.00001 -0.01454 0.01524 0.00039 1.88983 A18 1.88468 0.00025 -0.01781 0.01883 0.00069 1.88536 A19 2.21954 -0.00036 0.05334 -0.06552 -0.01219 2.20736 A20 1.97426 0.00172 -0.01735 0.03627 0.01891 1.99317 A21 2.08936 -0.00136 -0.03600 0.02930 -0.00671 2.08265 A22 2.12359 -0.00145 -0.01249 0.00135 -0.01116 2.11243 A23 2.15448 -0.00121 0.00868 -0.02241 -0.01375 2.14073 A24 2.00509 0.00266 0.00380 0.02113 0.02492 2.03001 D1 -0.00865 -0.00026 -0.00595 0.00801 0.00164 -0.00701 D2 -3.14008 -0.00132 -0.02320 -0.01585 -0.03864 3.10447 D3 3.13932 -0.00031 -0.00156 -0.00193 -0.00391 3.13542 D4 0.00790 -0.00136 -0.01881 -0.02579 -0.04418 -0.03629 D5 -1.97017 0.00245 0.00081 -0.02917 -0.01475 -1.98493 D6 2.37274 -0.00393 -0.01247 -0.07697 -0.09547 2.27727 D7 0.13572 0.00161 0.02440 0.02809 0.04578 0.18149 D8 1.18074 0.00151 -0.01476 -0.05083 -0.05256 1.12818 D9 -0.75953 -0.00486 -0.02804 -0.09863 -0.13328 -0.89281 D10 -2.99655 0.00068 0.00883 0.00643 0.00796 -2.98859 D11 0.97883 -0.00272 -0.03383 -0.03710 -0.06744 0.91139 D12 -1.08944 -0.00223 -0.01590 -0.04488 -0.05723 -1.14667 D13 3.08831 -0.00240 -0.02348 -0.03869 -0.05868 3.02964 D14 3.01307 0.00185 0.02648 0.03791 0.06556 3.07862 D15 0.94480 0.00235 0.04441 0.03014 0.07577 1.02057 D16 -1.16063 0.00218 0.03684 0.03633 0.07432 -1.08631 D17 -1.22207 0.00097 -0.00531 0.06034 0.05031 -1.17176 D18 2.99285 0.00146 0.01261 0.05256 0.06052 3.05337 D19 0.88742 0.00129 0.00504 0.05875 0.05907 0.94649 D20 0.11027 -0.00025 0.00704 -0.03284 -0.02583 0.08444 D21 -3.03833 -0.00032 0.00222 -0.02553 -0.02337 -3.06170 D22 2.22752 0.00122 0.02272 -0.02430 -0.00181 2.22571 D23 -0.92108 0.00115 0.01790 -0.01699 0.00065 -0.92043 D24 -2.00720 -0.00109 -0.00879 -0.02798 -0.03647 -2.04367 D25 1.12739 -0.00117 -0.01361 -0.02068 -0.03401 1.09337 D26 3.13682 -0.00006 -0.00329 0.00399 0.00072 3.13754 D27 0.00107 -0.00026 0.00071 -0.01089 -0.01016 -0.00910 D28 0.00265 0.00000 0.00182 -0.00373 -0.00193 0.00071 D29 -3.13310 -0.00019 0.00582 -0.01862 -0.01282 3.13726 Item Value Threshold Converged? Maximum Force 0.037504 0.000450 NO RMS Force 0.006563 0.000300 NO Maximum Displacement 0.536724 0.001800 NO RMS Displacement 0.191908 0.001200 NO Predicted change in Energy=-9.847791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.306526 0.536234 -1.338448 2 6 0 -3.491058 0.073608 -2.255532 3 1 0 -5.225551 1.013041 -1.597179 4 1 0 -4.090256 0.458786 -0.294587 5 1 0 -3.745839 0.165163 -3.291804 6 6 0 -2.150789 -0.575626 -2.017944 7 1 0 -1.333666 0.035851 -2.411598 8 1 0 -2.113091 -1.507796 -2.579239 9 6 0 -1.966428 -0.861301 -0.533143 10 1 0 -2.817703 -1.416179 -0.140737 11 1 0 -1.913545 0.072757 0.025250 12 6 0 -0.717717 -1.647177 -0.244431 13 6 0 0.202249 -1.994825 -1.111433 14 1 0 -0.603361 -1.928586 0.783968 15 1 0 1.060873 -2.553103 -0.809009 16 1 0 0.140160 -1.745975 -2.149820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311508 0.000000 3 H 1.067190 2.079526 0.000000 4 H 1.068839 2.086314 1.814619 0.000000 5 H 2.065832 1.071054 2.404204 3.031196 0.000000 6 C 2.518958 1.508070 3.486412 2.793117 2.171561 7 H 3.199989 2.163359 4.094503 3.501343 2.571005 8 H 3.244807 2.122361 4.123890 3.605033 2.443851 9 C 2.842126 2.482978 3.907329 2.512008 3.439498 10 H 2.731853 2.673057 3.717535 2.271245 3.645724 11 H 2.792998 2.773178 3.806021 2.233692 3.790606 12 C 4.340933 3.833673 5.406224 3.976382 4.662680 13 C 5.175601 4.384962 6.224485 5.011291 5.000697 14 H 4.928835 4.646088 5.973916 4.361337 5.556157 15 H 6.215568 5.450883 7.270332 5.989177 6.054563 16 H 5.063577 4.062979 6.058748 5.118523 4.478567 6 7 8 9 10 6 C 0.000000 7 H 1.093873 0.000000 8 H 1.088767 1.737370 0.000000 9 C 1.523231 2.175745 2.150808 0.000000 10 H 2.162223 3.076942 2.539914 1.089285 0.000000 11 H 2.156693 2.505165 3.053086 1.089525 1.749852 12 C 2.519378 2.812222 2.723569 1.503407 2.115196 13 C 2.893557 2.858865 2.784323 2.514449 3.224467 14 H 3.475017 3.821518 3.710460 2.175277 2.453763 15 H 3.960646 3.873603 3.781592 3.478915 4.096650 16 H 2.575956 2.327143 2.306138 2.798929 3.590840 11 12 13 14 15 11 H 0.000000 12 C 2.112086 0.000000 13 C 3.169153 1.311064 0.000000 14 H 2.509504 1.072321 2.060568 0.000000 15 H 4.054417 2.074328 1.067882 2.386896 0.000000 16 H 3.500917 2.091942 1.069593 3.032042 1.815749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532639 0.483095 0.028354 2 6 0 1.821458 -0.615180 -0.061475 3 1 0 3.598457 0.464253 -0.022353 4 1 0 2.081185 1.443385 0.156610 5 1 0 2.310620 -1.558553 -0.195362 6 6 0 0.320625 -0.721895 0.040436 7 1 0 0.017823 -1.276691 0.933224 8 1 0 -0.043099 -1.306739 -0.802818 9 6 0 -0.303455 0.667298 0.010428 10 1 0 0.056130 1.230805 -0.849630 11 1 0 -0.014566 1.228028 0.898791 12 6 0 -1.805254 0.627311 -0.046451 13 6 0 -2.559394 -0.443162 0.018734 14 1 0 -2.267142 1.589873 -0.146474 15 1 0 -3.623812 -0.370334 -0.026883 16 1 0 -2.155315 -1.428826 0.114738 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1822955 1.7669110 1.5565916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7834905506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 6.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Anti 3_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002779 0.001594 0.006369 Ang= -0.82 deg. 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 canonical form, NReq=4722996. 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) = -231.685645351 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001596827 0.000191932 0.002400442 2 6 0.007067518 0.004752340 -0.013623816 3 1 -0.004424657 0.000865867 -0.001354111 4 1 -0.001571822 0.001998717 0.002165653 5 1 -0.004107886 0.002451838 -0.003610074 6 6 -0.009434331 -0.002564895 0.001411516 7 1 -0.006823858 0.001192675 0.004403056 8 1 -0.001615160 0.000518672 0.002399382 9 6 0.012838826 -0.004232410 0.004468712 10 1 0.001482698 0.001573504 -0.003683404 11 1 -0.000812648 -0.001449608 -0.001798243 12 6 -0.000896405 0.000135722 0.007133937 13 6 0.002891044 -0.001803217 -0.002182231 14 1 0.002061106 -0.001427019 0.003173750 15 1 0.003719303 -0.002163557 0.000498055 16 1 0.001223098 -0.000040560 -0.001802623 ------------------------------------------------------------------- Cartesian Forces: Max 0.013623816 RMS 0.004193802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030493412 RMS 0.006108745 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.19D-03 DEPred=-9.85D-03 R= 4.26D-01 Trust test= 4.26D-01 RLast= 4.51D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00239 0.01433 0.01453 Eigenvalues --- 0.03069 0.03069 0.03072 0.03086 0.03910 Eigenvalues --- 0.03990 0.05181 0.05421 0.08976 0.09366 Eigenvalues --- 0.12677 0.12801 0.15244 0.15999 0.16000 Eigenvalues --- 0.16000 0.16034 0.16077 0.21417 0.21986 Eigenvalues --- 0.24882 0.26346 0.28518 0.29023 0.33534 Eigenvalues --- 0.33781 0.33875 0.33875 0.33875 0.34503 Eigenvalues --- 0.37108 0.37220 0.37230 0.37641 0.39845 Eigenvalues --- 0.60513 0.61321 RFO step: Lambda=-2.78269671D-03 EMin= 2.36196063D-03 Quartic linear search produced a step of -0.36230. Iteration 1 RMS(Cart)= 0.10162963 RMS(Int)= 0.00356442 Iteration 2 RMS(Cart)= 0.00610645 RMS(Int)= 0.00117949 Iteration 3 RMS(Cart)= 0.00003017 RMS(Int)= 0.00117938 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00117938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47839 0.00805 0.00409 0.00566 0.00976 2.48815 R2 2.01670 0.00453 0.01068 -0.00019 0.01049 2.02718 R3 2.01981 0.00165 0.00911 -0.00379 0.00532 2.02513 R4 2.02400 0.00468 0.00757 0.00336 0.01093 2.03493 R5 2.84984 0.01074 0.02287 -0.00052 0.02235 2.87219 R6 2.06712 -0.00602 -0.00615 -0.00615 -0.01231 2.05481 R7 2.05747 -0.00174 -0.00717 0.00305 -0.00411 2.05336 R8 2.87849 0.01015 0.00796 0.01468 0.02265 2.90114 R9 2.05845 -0.00329 -0.00657 -0.00036 -0.00693 2.05152 R10 2.05890 -0.00220 -0.00685 0.00176 -0.00509 2.05382 R11 2.84103 0.01155 0.02444 -0.00003 0.02441 2.86544 R12 2.47755 0.00887 0.00519 0.00527 0.01046 2.48801 R13 2.02639 0.00364 0.00691 0.00207 0.00898 2.03537 R14 2.01800 0.00426 0.00985 0.00025 0.01010 2.02810 R15 2.02124 0.00167 0.00543 0.00069 0.00612 2.02736 A1 2.12178 -0.00225 0.00656 -0.01606 -0.00951 2.11227 A2 2.13122 0.00389 0.00021 0.01559 0.01579 2.14701 A3 2.03018 -0.00164 -0.00677 0.00048 -0.00630 2.02389 A4 2.09265 -0.00742 0.01011 -0.03512 -0.02495 2.06770 A5 2.20718 0.00731 0.00282 0.01542 0.01830 2.22547 A6 1.98301 0.00013 -0.01282 0.01915 0.00639 1.98941 A7 1.94608 -0.01279 -0.07324 0.03623 -0.03741 1.90866 A8 1.89456 -0.00792 -0.02008 0.00389 -0.01041 1.88415 A9 1.91971 0.03049 0.08833 0.00674 0.09533 2.01504 A10 1.84129 0.00642 0.01137 0.00002 0.01286 1.85416 A11 1.94467 -0.00938 -0.01729 -0.01443 -0.03612 1.90854 A12 1.91534 -0.00833 0.00323 -0.03366 -0.02897 1.88636 A13 1.93061 -0.00619 -0.00989 -0.01063 -0.02074 1.90987 A14 1.92268 -0.00422 -0.00599 -0.00530 -0.01154 1.91115 A15 1.96682 0.01469 0.00604 0.03401 0.04000 2.00683 A16 1.86504 0.00254 0.01084 -0.01845 -0.00781 1.85722 A17 1.88983 -0.00310 -0.00014 0.00102 0.00101 1.89084 A18 1.88536 -0.00426 -0.00025 -0.00313 -0.00339 1.88197 A19 2.20736 0.00512 0.00442 0.00359 0.00801 2.21536 A20 1.99317 -0.00081 -0.00685 0.00923 0.00238 1.99556 A21 2.08265 -0.00431 0.00243 -0.01282 -0.01039 2.07225 A22 2.11243 0.00010 0.00404 -0.00282 0.00122 2.11366 A23 2.14073 0.00134 0.00498 -0.00149 0.00350 2.14423 A24 2.03001 -0.00144 -0.00903 0.00430 -0.00472 2.02529 D1 -0.00701 0.00075 -0.00059 0.01977 0.01927 0.01226 D2 3.10447 0.00141 0.01400 -0.00426 0.00965 3.11412 D3 3.13542 0.00050 0.00141 0.01047 0.01197 -3.13580 D4 -0.03629 0.00115 0.01601 -0.01357 0.00235 -0.03394 D5 -1.98493 -0.00200 0.00534 -0.11429 -0.11187 -2.09679 D6 2.27727 0.00215 0.03459 -0.13705 -0.10102 2.17625 D7 0.18149 -0.00107 -0.01658 -0.10239 -0.11768 0.06381 D8 1.12818 -0.00150 0.01904 -0.13785 -0.12160 1.00657 D9 -0.89281 0.00265 0.04829 -0.16061 -0.11076 -1.00357 D10 -2.98859 -0.00057 -0.00288 -0.12594 -0.12741 -3.11601 D11 0.91139 0.00028 0.02443 0.07312 0.09667 1.00806 D12 -1.14667 0.00357 0.02073 0.10568 0.12531 -1.02136 D13 3.02964 0.00206 0.02126 0.09043 0.11062 3.14026 D14 3.07862 -0.00078 -0.02375 0.11436 0.09011 -3.11445 D15 1.02057 0.00251 -0.02745 0.14692 0.11874 1.13931 D16 -1.08631 0.00099 -0.02693 0.13168 0.10406 -0.98226 D17 -1.17176 -0.00362 -0.01823 0.08501 0.06858 -1.10317 D18 3.05337 -0.00033 -0.02193 0.11758 0.09722 -3.13259 D19 0.94649 -0.00184 -0.02140 0.10233 0.08253 1.02902 D20 0.08444 0.00046 0.00936 -0.07074 -0.06142 0.02303 D21 -3.06170 0.00037 0.00847 -0.07103 -0.06261 -3.12431 D22 2.22571 0.00011 0.00065 -0.06104 -0.06026 2.16546 D23 -0.92043 0.00002 -0.00023 -0.06133 -0.06145 -0.98188 D24 -2.04367 -0.00072 0.01321 -0.08378 -0.07064 -2.11430 D25 1.09337 -0.00081 0.01232 -0.08407 -0.07183 1.02154 D26 3.13754 -0.00011 -0.00026 -0.00174 -0.00199 3.13555 D27 -0.00910 0.00017 0.00368 -0.00494 -0.00125 -0.01034 D28 0.00071 -0.00002 0.00070 -0.00149 -0.00079 -0.00008 D29 3.13726 0.00025 0.00464 -0.00468 -0.00004 3.13722 Item Value Threshold Converged? Maximum Force 0.030493 0.000450 NO RMS Force 0.006109 0.000300 NO Maximum Displacement 0.344068 0.001800 NO RMS Displacement 0.103317 0.001200 NO Predicted change in Energy=-3.937734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381884 0.586515 -1.387171 2 6 0 -3.509642 0.133988 -2.263550 3 1 0 -5.258926 1.117141 -1.703404 4 1 0 -4.272329 0.449240 -0.330009 5 1 0 -3.689663 0.318273 -3.309119 6 6 0 -2.210282 -0.602043 -1.980695 7 1 0 -1.377957 -0.033968 -2.389205 8 1 0 -2.232591 -1.542235 -2.524956 9 6 0 -1.936750 -0.913571 -0.502515 10 1 0 -2.754184 -1.504269 -0.100719 11 1 0 -1.918638 0.012473 0.066099 12 6 0 -0.638747 -1.649521 -0.232685 13 6 0 0.262804 -2.014683 -1.119984 14 1 0 -0.465350 -1.877544 0.805595 15 1 0 1.156135 -2.529963 -0.822902 16 1 0 0.155758 -1.824963 -2.170467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316673 0.000000 3 H 1.072739 2.083350 0.000000 4 H 1.071652 2.102298 1.818153 0.000000 5 H 2.060341 1.076839 2.383085 3.038379 0.000000 6 C 2.545741 1.519897 3.510942 2.842885 2.190949 7 H 3.226864 2.141980 4.105764 3.584852 2.512827 8 H 3.231964 2.123421 4.111682 3.597818 2.489871 9 C 3.001925 2.583140 4.074651 2.709602 3.530887 10 H 2.945462 2.816459 3.964104 2.484660 3.806653 11 H 2.917036 2.823707 3.938141 2.426423 3.823890 12 C 4.510407 3.943014 5.582427 4.197283 4.758650 13 C 5.330173 4.489530 6.374810 5.221341 5.084977 14 H 5.120453 4.767979 6.183977 4.603977 5.669979 15 H 6.379693 5.562515 7.431666 6.211828 6.146176 16 H 5.197978 4.157079 6.180042 5.307282 4.547224 6 7 8 9 10 6 C 0.000000 7 H 1.087361 0.000000 8 H 1.086591 1.738878 0.000000 9 C 1.535215 2.155353 2.138459 0.000000 10 H 2.155029 3.048434 2.480005 1.085617 0.000000 11 H 2.156861 2.514559 3.037968 1.086833 1.739676 12 C 2.573416 2.794105 2.793986 1.516325 2.124520 13 C 2.975320 2.868143 2.902439 2.536090 3.225157 14 H 3.526343 3.799785 3.785253 2.192125 2.489879 15 H 4.048471 3.886504 3.918681 3.504470 4.106603 16 H 2.670148 2.368077 2.431010 2.826887 3.585312 11 12 13 14 15 11 H 0.000000 12 C 2.118872 0.000000 13 C 3.205439 1.316600 0.000000 14 H 2.496209 1.077072 2.063218 0.000000 15 H 4.087607 2.084499 1.073225 2.388905 0.000000 16 H 3.561112 2.101671 1.072832 3.040639 1.820360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.631070 0.464320 0.030404 2 6 0 1.872132 -0.610418 -0.020366 3 1 0 3.700860 0.385680 0.041998 4 1 0 2.233510 1.459155 0.056621 5 1 0 2.349451 -1.575518 -0.038581 6 6 0 0.353531 -0.672325 -0.010206 7 1 0 0.022029 -1.248313 0.850432 8 1 0 0.035063 -1.227535 -0.888273 9 6 0 -0.362256 0.685777 -0.019722 10 1 0 -0.052855 1.250906 -0.893486 11 1 0 -0.052657 1.265134 0.846131 12 6 0 -1.876740 0.611560 -0.011293 13 6 0 -2.615185 -0.477775 0.027256 14 1 0 -2.368228 1.569663 -0.035034 15 1 0 -3.686883 -0.421087 0.035209 16 1 0 -2.195593 -1.464921 0.048545 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3988535 1.6610205 1.4759638 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7560820692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Anti 3_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000878 -0.000186 -0.002803 Ang= -0.34 deg. 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 canonical form, NReq=4722892. 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) = -231.688806357 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000602746 -0.001988040 -0.000079164 2 6 0.005244415 0.003273130 0.000660591 3 1 -0.000681732 -0.000182602 -0.000114975 4 1 0.000623752 0.000155988 0.000855673 5 1 0.000059405 -0.000983232 -0.000176989 6 6 -0.001783728 -0.004705283 -0.000413626 7 1 -0.002216353 0.001781379 0.000281136 8 1 -0.000163299 -0.000030224 -0.001343967 9 6 0.000234570 0.002343166 0.002459014 10 1 -0.000808141 -0.000572667 -0.000343281 11 1 -0.000232932 0.000552533 -0.000231828 12 6 -0.000460204 0.000400564 -0.001424165 13 6 -0.000397967 -0.000358922 -0.000068506 14 1 -0.000461386 0.000369572 -0.000198603 15 1 0.000145802 -0.000093439 -0.000129937 16 1 0.000295050 0.000038078 0.000268627 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244415 RMS 0.001425351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079779 RMS 0.001089113 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.16D-03 DEPred=-3.94D-03 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 8.4853D-01 1.3952D+00 Trust test= 8.03D-01 RLast= 4.65D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00242 0.01423 0.01438 Eigenvalues --- 0.03068 0.03069 0.03072 0.03078 0.03548 Eigenvalues --- 0.03674 0.05147 0.05393 0.09607 0.09804 Eigenvalues --- 0.13043 0.13189 0.15242 0.15995 0.15999 Eigenvalues --- 0.16000 0.16030 0.16078 0.21421 0.21946 Eigenvalues --- 0.25349 0.27072 0.28394 0.29237 0.33703 Eigenvalues --- 0.33790 0.33873 0.33875 0.33875 0.35449 Eigenvalues --- 0.37046 0.37212 0.37230 0.38322 0.43662 Eigenvalues --- 0.60490 0.61450 RFO step: Lambda=-6.00016737D-04 EMin= 2.28950772D-03 Quartic linear search produced a step of -0.10283. Iteration 1 RMS(Cart)= 0.03727289 RMS(Int)= 0.00047079 Iteration 2 RMS(Cart)= 0.00071345 RMS(Int)= 0.00015354 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48815 -0.00061 -0.00100 0.00027 -0.00073 2.48742 R2 2.02718 0.00050 -0.00108 0.00262 0.00154 2.02872 R3 2.02513 0.00089 -0.00055 0.00260 0.00205 2.02718 R4 2.03493 -0.00001 -0.00112 0.00098 -0.00014 2.03479 R5 2.87219 -0.00508 -0.00230 -0.00998 -0.01228 2.85991 R6 2.05481 -0.00087 0.00127 -0.00330 -0.00203 2.05278 R7 2.05336 0.00070 0.00042 0.00111 0.00153 2.05489 R8 2.90114 -0.00052 -0.00233 0.00230 -0.00003 2.90110 R9 2.05152 0.00079 0.00071 0.00106 0.00177 2.05329 R10 2.05382 0.00035 0.00052 0.00024 0.00076 2.05458 R11 2.86544 -0.00120 -0.00251 0.00248 -0.00003 2.86541 R12 2.48801 0.00010 -0.00108 0.00165 0.00057 2.48858 R13 2.03537 -0.00034 -0.00092 -0.00026 -0.00119 2.03419 R14 2.02810 0.00013 -0.00104 0.00144 0.00041 2.02851 R15 2.02736 -0.00029 -0.00063 -0.00116 -0.00179 2.02556 A1 2.11227 0.00031 0.00098 0.00081 0.00179 2.11406 A2 2.14701 -0.00048 -0.00162 -0.00067 -0.00229 2.14472 A3 2.02389 0.00018 0.00065 -0.00015 0.00050 2.02439 A4 2.06770 0.00189 0.00257 0.00542 0.00745 2.07515 A5 2.22547 -0.00265 -0.00188 -0.00580 -0.00821 2.21726 A6 1.98941 0.00079 -0.00066 0.00231 0.00112 1.99053 A7 1.90866 -0.00074 0.00385 -0.03017 -0.02667 1.88199 A8 1.88415 0.00084 0.00107 0.01006 0.01119 1.89534 A9 2.01504 -0.00341 -0.00980 -0.00122 -0.01132 2.00372 A10 1.85416 -0.00016 -0.00132 0.01045 0.00928 1.86344 A11 1.90854 0.00159 0.00371 -0.00832 -0.00514 1.90341 A12 1.88636 0.00215 0.00298 0.02137 0.02441 1.91077 A13 1.90987 -0.00015 0.00213 -0.00965 -0.00750 1.90237 A14 1.91115 -0.00010 0.00119 -0.00330 -0.00209 1.90905 A15 2.00683 -0.00105 -0.00411 0.00548 0.00136 2.00819 A16 1.85722 0.00011 0.00080 0.00286 0.00368 1.86091 A17 1.89084 0.00044 -0.00010 -0.00073 -0.00086 1.88998 A18 1.88197 0.00084 0.00035 0.00544 0.00578 1.88776 A19 2.21536 0.00078 -0.00082 0.00880 0.00798 2.22334 A20 1.99556 -0.00091 -0.00025 -0.00611 -0.00636 1.98920 A21 2.07225 0.00013 0.00107 -0.00267 -0.00160 2.07065 A22 2.11366 0.00010 -0.00013 0.00027 0.00014 2.11379 A23 2.14423 0.00015 -0.00036 0.00260 0.00224 2.14647 A24 2.02529 -0.00025 0.00049 -0.00285 -0.00236 2.02292 D1 0.01226 -0.00007 -0.00198 -0.01701 -0.01905 -0.00680 D2 3.11412 0.00095 -0.00099 0.04675 0.04581 -3.12325 D3 -3.13580 -0.00008 -0.00123 -0.01776 -0.01905 3.12833 D4 -0.03394 0.00093 -0.00024 0.04600 0.04582 0.01188 D5 -2.09679 -0.00025 0.01150 -0.02419 -0.01287 -2.10966 D6 2.17625 -0.00012 0.01039 -0.02620 -0.01574 2.16051 D7 0.06381 -0.00127 0.01210 -0.06055 -0.04820 0.01561 D8 1.00657 0.00075 0.01250 0.03723 0.04945 1.05603 D9 -1.00357 0.00087 0.01139 0.03521 0.04658 -0.95699 D10 -3.11601 -0.00027 0.01310 0.00086 0.01412 -3.10188 D11 1.00806 0.00089 -0.00994 -0.00155 -0.01153 0.99653 D12 -1.02136 0.00090 -0.01289 0.00237 -0.01053 -1.03189 D13 3.14026 0.00061 -0.01138 -0.00607 -0.01746 3.12280 D14 -3.11445 -0.00135 -0.00927 -0.04937 -0.05861 3.11012 D15 1.13931 -0.00134 -0.01221 -0.04545 -0.05761 1.08170 D16 -0.98226 -0.00162 -0.01070 -0.05389 -0.06454 -1.04679 D17 -1.10317 0.00046 -0.00705 -0.02979 -0.03688 -1.14005 D18 -3.13259 0.00047 -0.01000 -0.02588 -0.03588 3.11471 D19 1.02902 0.00018 -0.00849 -0.03431 -0.04281 0.98622 D20 0.02303 0.00000 0.00632 -0.01433 -0.00801 0.01502 D21 -3.12431 0.00011 0.00644 -0.00924 -0.00280 -3.12711 D22 2.16546 -0.00058 0.00620 -0.02366 -0.01748 2.14798 D23 -0.98188 -0.00047 0.00632 -0.01857 -0.01227 -0.99415 D24 -2.11430 0.00020 0.00726 -0.01789 -0.01062 -2.12493 D25 1.02154 0.00031 0.00739 -0.01280 -0.00541 1.01613 D26 3.13555 0.00008 0.00021 0.00310 0.00331 3.13886 D27 -0.01034 0.00022 0.00013 0.00862 0.00876 -0.00159 D28 -0.00008 -0.00003 0.00008 -0.00218 -0.00210 -0.00218 D29 3.13722 0.00012 0.00000 0.00334 0.00334 3.14056 Item Value Threshold Converged? Maximum Force 0.005080 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.115208 0.001800 NO RMS Displacement 0.037402 0.001200 NO Predicted change in Energy=-3.328473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.378921 0.556002 -1.375551 2 6 0 -3.496735 0.149444 -2.263844 3 1 0 -5.279800 1.056175 -1.676815 4 1 0 -4.253494 0.408487 -0.320431 5 1 0 -3.693571 0.320319 -3.308582 6 6 0 -2.200953 -0.583742 -1.992258 7 1 0 -1.388311 0.020009 -2.386102 8 1 0 -2.203477 -1.513071 -2.556866 9 6 0 -1.929552 -0.885042 -0.511585 10 1 0 -2.758362 -1.461791 -0.110293 11 1 0 -1.900270 0.047355 0.046856 12 6 0 -0.645143 -1.642050 -0.235122 13 6 0 0.250145 -2.045211 -1.112704 14 1 0 -0.479295 -1.856228 0.806682 15 1 0 1.130748 -2.575282 -0.803130 16 1 0 0.154744 -1.870501 -2.165941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316285 0.000000 3 H 1.073554 2.084727 0.000000 4 H 1.072739 2.101580 1.820050 0.000000 5 H 2.064427 1.076763 2.391708 3.041435 0.000000 6 C 2.534341 1.513397 3.502589 2.827091 2.185850 7 H 3.201913 2.115928 4.089060 3.553474 2.501075 8 H 3.226317 2.126578 4.103569 3.591183 2.479269 9 C 2.970261 2.568392 4.043544 2.666545 3.519637 10 H 2.880725 2.789096 3.892531 2.403647 3.778833 11 H 2.902702 2.810420 3.925556 2.408938 3.814368 12 C 4.480302 3.931506 5.553283 4.151166 4.752889 13 C 5.316357 4.492299 6.365306 5.189518 5.096127 14 H 5.078196 4.749294 6.139601 4.543555 5.657236 15 H 6.363101 5.565197 7.419295 6.174620 6.159209 16 H 5.202571 4.174094 6.191845 5.294549 4.573275 6 7 8 9 10 6 C 0.000000 7 H 1.086285 0.000000 8 H 1.087401 1.744703 0.000000 9 C 1.535198 2.150784 2.156995 0.000000 10 H 2.150224 3.041722 2.509232 1.086554 0.000000 11 H 2.155616 2.486390 3.050612 1.087235 1.743141 12 C 2.574507 2.818058 2.799202 1.516311 2.124563 13 C 2.986200 2.927664 2.896384 2.541342 3.224333 14 H 3.523832 3.813193 3.795262 2.187299 2.488085 15 H 4.059617 3.948037 3.914197 3.508183 4.104273 16 H 2.689837 2.450208 2.416978 2.837659 3.588720 11 12 13 14 15 11 H 0.000000 12 C 2.123427 0.000000 13 C 3.216784 1.316902 0.000000 14 H 2.494019 1.076445 2.061999 0.000000 15 H 4.097288 2.085029 1.073440 2.387629 0.000000 16 H 3.577390 2.102396 1.071883 3.039522 1.818393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611754 0.474240 -0.000190 2 6 0 1.869437 -0.612755 -0.003801 3 1 0 3.683317 0.414569 -0.026842 4 1 0 2.196454 1.463051 0.023206 5 1 0 2.353980 -1.573633 -0.040533 6 6 0 0.357787 -0.684397 0.008585 7 1 0 0.058292 -1.238371 0.893701 8 1 0 0.031138 -1.265410 -0.850581 9 6 0 -0.351567 0.677087 0.005497 10 1 0 -0.026893 1.243119 -0.863292 11 1 0 -0.044556 1.245852 0.879757 12 6 0 -1.866422 0.612025 -0.007943 13 6 0 -2.620515 -0.467573 -0.001329 14 1 0 -2.345454 1.575870 -0.024173 15 1 0 -3.691538 -0.396088 -0.009808 16 1 0 -2.217580 -1.460725 0.013654 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3768066 1.6708679 1.4831614 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0363516007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Anti 3_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001099 -0.000073 0.000192 Ang= 0.13 deg. 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 canonical form, NReq=4722892. 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) = -231.688990821 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000392873 0.000178122 0.000043766 2 6 -0.001545913 -0.002947393 -0.000135328 3 1 0.000310255 0.000409543 0.000135492 4 1 -0.000029256 0.000169036 -0.000185092 5 1 0.000225802 0.000948962 0.000126577 6 6 0.001970273 0.001560499 0.000222470 7 1 0.001122174 -0.000533445 -0.000520668 8 1 -0.000483710 0.000561327 0.000592048 9 6 0.000196424 -0.000931766 0.000145848 10 1 0.000168168 -0.000291287 0.000353360 11 1 -0.000089698 -0.000146745 -0.000444645 12 6 -0.000491641 0.000314974 -0.000613809 13 6 -0.000639332 0.000406806 0.000445769 14 1 0.000015028 0.000096201 0.000328540 15 1 -0.000090564 -0.000077705 0.000060065 16 1 -0.000245137 0.000282871 -0.000554391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947393 RMS 0.000723773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801300 RMS 0.000522254 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.84D-04 DEPred=-3.33D-04 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.4270D+00 5.3163D-01 Trust test= 5.54D-01 RLast= 1.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00238 0.00252 0.01426 0.01730 Eigenvalues --- 0.03002 0.03069 0.03072 0.03118 0.03661 Eigenvalues --- 0.04143 0.05253 0.05372 0.09475 0.09732 Eigenvalues --- 0.13063 0.13263 0.15172 0.15975 0.16000 Eigenvalues --- 0.16014 0.16034 0.16079 0.21577 0.22246 Eigenvalues --- 0.25584 0.27034 0.28778 0.29953 0.33746 Eigenvalues --- 0.33778 0.33872 0.33875 0.33905 0.35560 Eigenvalues --- 0.37155 0.37227 0.37611 0.38290 0.43106 Eigenvalues --- 0.60692 0.61403 RFO step: Lambda=-5.68449932D-05 EMin= 2.12379160D-03 Quartic linear search produced a step of -0.31033. Iteration 1 RMS(Cart)= 0.01920920 RMS(Int)= 0.00017854 Iteration 2 RMS(Cart)= 0.00022574 RMS(Int)= 0.00002764 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48742 0.00030 0.00023 0.00022 0.00045 2.48786 R2 2.02872 -0.00011 -0.00048 0.00047 -0.00001 2.02871 R3 2.02718 -0.00021 -0.00064 0.00036 -0.00028 2.02691 R4 2.03479 -0.00001 0.00004 0.00005 0.00010 2.03488 R5 2.85991 0.00063 0.00381 -0.00290 0.00091 2.86082 R6 2.05278 0.00073 0.00063 0.00033 0.00096 2.05374 R7 2.05489 -0.00079 -0.00048 -0.00080 -0.00127 2.05362 R8 2.90110 -0.00041 0.00001 -0.00051 -0.00050 2.90060 R9 2.05329 0.00016 -0.00055 0.00088 0.00033 2.05362 R10 2.05458 -0.00036 -0.00024 -0.00036 -0.00060 2.05398 R11 2.86541 -0.00180 0.00001 -0.00379 -0.00378 2.86163 R12 2.48858 -0.00082 -0.00018 -0.00050 -0.00067 2.48791 R13 2.03419 0.00030 0.00037 0.00023 0.00059 2.03478 R14 2.02851 -0.00002 -0.00013 0.00021 0.00008 2.02859 R15 2.02556 0.00061 0.00056 0.00053 0.00109 2.02665 A1 2.11406 0.00006 -0.00056 0.00065 0.00008 2.11414 A2 2.14472 0.00005 0.00071 -0.00032 0.00037 2.14509 A3 2.02439 -0.00010 -0.00016 -0.00027 -0.00044 2.02395 A4 2.07515 -0.00047 -0.00231 0.00038 -0.00188 2.07327 A5 2.21726 0.00040 0.00255 -0.00139 0.00121 2.21847 A6 1.99053 0.00008 -0.00035 0.00120 0.00091 1.99143 A7 1.88199 0.00072 0.00828 -0.00253 0.00583 1.88782 A8 1.89534 -0.00031 -0.00347 -0.00101 -0.00450 1.89083 A9 2.00372 -0.00013 0.00351 -0.00294 0.00064 2.00437 A10 1.86344 -0.00014 -0.00288 0.00139 -0.00150 1.86194 A11 1.90341 -0.00005 0.00159 0.00065 0.00238 1.90579 A12 1.91077 -0.00009 -0.00757 0.00463 -0.00295 1.90783 A13 1.90237 0.00089 0.00233 0.00110 0.00343 1.90580 A14 1.90905 0.00009 0.00065 -0.00246 -0.00181 1.90724 A15 2.00819 -0.00160 -0.00042 -0.00365 -0.00407 2.00412 A16 1.86091 -0.00017 -0.00114 0.00236 0.00122 1.86212 A17 1.88998 0.00023 0.00027 0.00037 0.00065 1.89063 A18 1.88776 0.00065 -0.00179 0.00276 0.00096 1.88871 A19 2.22334 -0.00151 -0.00248 -0.00111 -0.00358 2.21976 A20 1.98920 0.00065 0.00197 -0.00056 0.00141 1.99061 A21 2.07065 0.00087 0.00050 0.00167 0.00217 2.07282 A22 2.11379 0.00007 -0.00004 0.00026 0.00022 2.11402 A23 2.14647 -0.00030 -0.00069 -0.00026 -0.00095 2.14552 A24 2.02292 0.00023 0.00073 -0.00001 0.00073 2.02365 D1 -0.00680 -0.00006 0.00591 0.00066 0.00658 -0.00022 D2 -3.12325 -0.00083 -0.01422 -0.00891 -0.02314 3.13679 D3 3.12833 0.00049 0.00591 0.01236 0.01828 -3.13657 D4 0.01188 -0.00028 -0.01422 0.00279 -0.01144 0.00044 D5 -2.10966 0.00019 0.00399 -0.01779 -0.01374 -2.12341 D6 2.16051 0.00013 0.00489 -0.01757 -0.01270 2.14781 D7 0.01561 0.00057 0.01496 -0.02078 -0.00587 0.00974 D8 1.05603 -0.00055 -0.01535 -0.02695 -0.04224 1.01379 D9 -0.95699 -0.00060 -0.01446 -0.02674 -0.04120 -0.99818 D10 -3.10188 -0.00016 -0.00438 -0.02994 -0.03437 -3.13625 D11 0.99653 -0.00020 0.00358 0.01777 0.02136 1.01789 D12 -1.03189 -0.00055 0.00327 0.01571 0.01899 -1.01291 D13 3.12280 -0.00034 0.00542 0.01656 0.02198 -3.13840 D14 3.11012 0.00060 0.01819 0.01298 0.03117 3.14129 D15 1.08170 0.00025 0.01788 0.01092 0.02880 1.11050 D16 -1.04679 0.00047 0.02003 0.01177 0.03179 -1.01500 D17 -1.14005 0.00036 0.01145 0.01762 0.02906 -1.11099 D18 3.11471 0.00001 0.01114 0.01556 0.02669 3.14140 D19 0.98622 0.00023 0.01328 0.01641 0.02969 1.01590 D20 0.01502 -0.00022 0.00248 -0.00674 -0.00426 0.01076 D21 -3.12711 -0.00025 0.00087 -0.00657 -0.00570 -3.13281 D22 2.14798 0.00001 0.00542 -0.00753 -0.00211 2.14587 D23 -0.99415 -0.00002 0.00381 -0.00736 -0.00355 -0.99770 D24 -2.12493 0.00027 0.00330 -0.00314 0.00016 -2.12477 D25 1.01613 0.00024 0.00168 -0.00297 -0.00129 1.01484 D26 3.13886 0.00007 -0.00103 0.00221 0.00119 3.14004 D27 -0.00159 0.00004 -0.00272 0.00392 0.00120 -0.00039 D28 -0.00218 0.00011 0.00065 0.00204 0.00269 0.00051 D29 3.14056 0.00008 -0.00104 0.00374 0.00270 -3.13992 Item Value Threshold Converged? Maximum Force 0.001801 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.062974 0.001800 NO RMS Displacement 0.019207 0.001200 NO Predicted change in Energy=-7.815568D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.376826 0.559556 -1.378119 2 6 0 -3.495125 0.145099 -2.263587 3 1 0 -5.262135 1.085960 -1.680834 4 1 0 -4.261452 0.402465 -0.323382 5 1 0 -3.675354 0.342815 -3.306638 6 6 0 -2.205835 -0.599432 -1.989301 7 1 0 -1.383917 -0.013316 -2.391839 8 1 0 -2.225087 -1.532840 -2.545497 9 6 0 -1.935529 -0.896782 -0.507903 10 1 0 -2.757541 -1.482603 -0.105302 11 1 0 -1.916194 0.037130 0.047818 12 6 0 -0.643681 -1.637709 -0.233519 13 6 0 0.250985 -2.030725 -1.115791 14 1 0 -0.470721 -1.847271 0.808392 15 1 0 1.139016 -2.551385 -0.811353 16 1 0 0.147150 -1.856091 -2.168828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316521 0.000000 3 H 1.073550 2.084981 0.000000 4 H 1.072594 2.101878 1.819672 0.000000 5 H 2.063548 1.076814 2.390267 3.040869 0.000000 6 C 2.535745 1.513878 3.503807 2.829248 2.186936 7 H 3.211436 2.121024 4.093227 3.568136 2.492864 8 H 3.220385 2.123194 4.102367 3.581897 2.490119 9 C 2.972899 2.569101 4.046398 2.670582 3.520867 10 H 2.900441 2.802078 3.918266 2.421319 3.797774 11 H 2.891529 2.801299 3.909425 2.402394 3.800061 12 C 4.480453 3.928144 5.553666 4.154354 4.749482 13 C 5.309898 4.481628 6.358262 5.187525 5.084254 14 H 5.082450 4.749064 6.144732 4.551029 5.656820 15 H 6.357963 5.554752 7.413569 6.174820 6.146625 16 H 5.189117 4.156911 6.176906 5.286069 4.554266 6 7 8 9 10 6 C 0.000000 7 H 1.086793 0.000000 8 H 1.086727 1.743598 0.000000 9 C 1.534934 2.152673 2.154112 0.000000 10 H 2.152632 3.045308 2.498116 1.086728 0.000000 11 H 2.153824 2.497557 3.047212 1.086919 1.743817 12 C 2.569264 2.800883 2.803049 1.514309 2.123418 13 C 2.974489 2.893293 2.902220 2.536967 3.220677 14 H 3.520626 3.799841 3.798056 2.186715 2.489451 15 H 4.047926 3.912150 3.919422 3.504657 4.101702 16 H 2.673568 2.406184 2.423609 2.831342 3.582578 11 12 13 14 15 11 H 0.000000 12 C 2.122151 0.000000 13 C 3.213515 1.316546 0.000000 14 H 2.493758 1.076759 2.063249 0.000000 15 H 4.095472 2.084875 1.073484 2.389687 0.000000 16 H 3.571442 2.102029 1.072457 3.040671 1.819331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612375 0.471286 0.008371 2 6 0 1.866095 -0.613213 -0.004122 3 1 0 3.684022 0.407566 0.013161 4 1 0 2.200801 1.461715 0.019087 5 1 0 2.349560 -1.575377 -0.009741 6 6 0 0.353750 -0.681274 -0.006369 7 1 0 0.038794 -1.247487 0.866170 8 1 0 0.038378 -1.249406 -0.877426 9 6 0 -0.353066 0.681236 -0.005881 10 1 0 -0.037902 1.247545 -0.878202 11 1 0 -0.037413 1.248907 0.865614 12 6 0 -1.865826 0.612787 -0.003742 13 6 0 -2.613255 -0.470948 0.008985 14 1 0 -2.348707 1.575162 -0.012055 15 1 0 -3.684771 -0.406005 0.010664 16 1 0 -2.203199 -1.461863 0.019275 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3659637 1.6748235 1.4860712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1444873564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Anti 3_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000733 0.000039 0.000007 Ang= -0.08 deg. 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 canonical form, NReq=4722892. 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) = -231.689065770 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000096477 0.000325194 -0.000022675 2 6 -0.000052242 0.000143339 0.000142570 3 1 0.000017207 -0.000167608 0.000039638 4 1 -0.000111188 -0.000179057 -0.000073675 5 1 -0.000116497 -0.000119405 0.000023965 6 6 0.000374942 0.000232095 -0.000056630 7 1 0.000099200 -0.000096272 -0.000075564 8 1 0.000028622 -0.000048549 0.000146319 9 6 -0.000070574 -0.000061006 -0.000099366 10 1 0.000039509 -0.000003629 0.000078530 11 1 -0.000079818 -0.000058057 -0.000118221 12 6 -0.000070304 0.000053196 0.000005148 13 6 -0.000049400 0.000066394 0.000068696 14 1 0.000043532 -0.000076665 0.000015765 15 1 -0.000053802 0.000016962 -0.000012858 16 1 -0.000095664 -0.000026931 -0.000061642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374942 RMS 0.000112629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349118 RMS 0.000113632 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 3 4 5 6 DE= -7.49D-05 DEPred=-7.82D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.4270D+00 3.4047D-01 Trust test= 9.59D-01 RLast= 1.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00193 0.00238 0.00276 0.01425 0.01922 Eigenvalues --- 0.03061 0.03071 0.03089 0.03435 0.03694 Eigenvalues --- 0.04117 0.05234 0.05378 0.09434 0.09798 Eigenvalues --- 0.12851 0.13271 0.15173 0.15978 0.16003 Eigenvalues --- 0.16019 0.16039 0.16083 0.21604 0.22156 Eigenvalues --- 0.25290 0.27043 0.28680 0.29416 0.33716 Eigenvalues --- 0.33807 0.33873 0.33874 0.33889 0.35559 Eigenvalues --- 0.37073 0.37161 0.37291 0.38292 0.40521 Eigenvalues --- 0.60537 0.61266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.61938250D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97587 0.02413 Iteration 1 RMS(Cart)= 0.01304960 RMS(Int)= 0.00005525 Iteration 2 RMS(Cart)= 0.00008985 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48786 -0.00005 -0.00001 0.00004 0.00003 2.48789 R2 2.02871 -0.00011 0.00000 -0.00029 -0.00029 2.02843 R3 2.02691 -0.00006 0.00001 -0.00027 -0.00027 2.02664 R4 2.03488 -0.00003 0.00000 -0.00007 -0.00008 2.03481 R5 2.86082 0.00012 -0.00002 0.00086 0.00084 2.86166 R6 2.05374 0.00005 -0.00002 0.00025 0.00023 2.05397 R7 2.05362 -0.00003 0.00003 -0.00026 -0.00023 2.05339 R8 2.90060 -0.00016 0.00001 -0.00033 -0.00032 2.90028 R9 2.05362 0.00000 -0.00001 0.00007 0.00006 2.05368 R10 2.05398 -0.00011 0.00001 -0.00036 -0.00034 2.05364 R11 2.86163 -0.00021 0.00009 -0.00086 -0.00077 2.86086 R12 2.48791 -0.00015 0.00002 -0.00026 -0.00024 2.48767 R13 2.03478 0.00004 -0.00001 0.00015 0.00013 2.03491 R14 2.02859 -0.00006 0.00000 -0.00016 -0.00016 2.02843 R15 2.02665 0.00007 -0.00003 0.00019 0.00017 2.02682 A1 2.11414 0.00003 0.00000 0.00010 0.00009 2.11423 A2 2.14509 -0.00001 -0.00001 0.00011 0.00010 2.14518 A3 2.02395 -0.00001 0.00001 -0.00019 -0.00018 2.02377 A4 2.07327 -0.00005 0.00005 -0.00095 -0.00090 2.07237 A5 2.21847 -0.00001 -0.00003 0.00051 0.00048 2.21895 A6 1.99143 0.00006 -0.00002 0.00045 0.00043 1.99186 A7 1.88782 0.00018 -0.00014 0.00301 0.00287 1.89069 A8 1.89083 0.00011 0.00011 -0.00087 -0.00076 1.89007 A9 2.00437 -0.00026 -0.00002 -0.00048 -0.00050 2.00386 A10 1.86194 -0.00004 0.00004 -0.00046 -0.00043 1.86152 A11 1.90579 0.00010 -0.00006 0.00112 0.00106 1.90686 A12 1.90783 -0.00007 0.00007 -0.00229 -0.00222 1.90561 A13 1.90580 0.00019 -0.00008 0.00118 0.00109 1.90689 A14 1.90724 -0.00004 0.00004 -0.00110 -0.00106 1.90618 A15 2.00412 -0.00029 0.00010 -0.00086 -0.00076 2.00336 A16 1.86212 -0.00005 -0.00003 0.00002 -0.00001 1.86211 A17 1.89063 -0.00001 -0.00002 -0.00040 -0.00042 1.89021 A18 1.88871 0.00021 -0.00002 0.00123 0.00121 1.88992 A19 2.21976 -0.00035 0.00009 -0.00134 -0.00126 2.21850 A20 1.99061 0.00024 -0.00003 0.00116 0.00112 1.99173 A21 2.07282 0.00011 -0.00005 0.00019 0.00014 2.07296 A22 2.11402 0.00004 -0.00001 0.00016 0.00015 2.11417 A23 2.14552 -0.00008 0.00002 -0.00043 -0.00041 2.14511 A24 2.02365 0.00004 -0.00002 0.00027 0.00026 2.02391 D1 -0.00022 0.00006 -0.00016 0.00067 0.00052 0.00030 D2 3.13679 0.00017 0.00056 0.00435 0.00491 -3.14148 D3 -3.13657 -0.00024 -0.00044 -0.00670 -0.00714 3.13947 D4 0.00044 -0.00012 0.00028 -0.00302 -0.00275 -0.00231 D5 -2.12341 -0.00007 0.00033 -0.01545 -0.01512 -2.13853 D6 2.14781 -0.00017 0.00031 -0.01603 -0.01572 2.13209 D7 0.00974 0.00001 0.00014 -0.01206 -0.01192 -0.00218 D8 1.01379 0.00004 0.00102 -0.01192 -0.01090 1.00289 D9 -0.99818 -0.00006 0.00099 -0.01250 -0.01150 -1.00969 D10 -3.13625 0.00012 0.00083 -0.00853 -0.00770 3.13924 D11 1.01789 -0.00007 -0.00052 -0.00645 -0.00697 1.01092 D12 -1.01291 -0.00009 -0.00046 -0.00652 -0.00698 -1.01988 D13 -3.13840 -0.00013 -0.00053 -0.00668 -0.00721 3.13757 D14 3.14129 0.00006 -0.00075 -0.00202 -0.00277 3.13852 D15 1.11050 0.00004 -0.00069 -0.00208 -0.00278 1.10772 D16 -1.01500 0.00000 -0.00077 -0.00225 -0.00302 -1.01802 D17 -1.11099 0.00002 -0.00070 -0.00323 -0.00393 -1.11492 D18 3.14140 0.00000 -0.00064 -0.00329 -0.00394 3.13746 D19 1.01590 -0.00004 -0.00072 -0.00346 -0.00418 1.01173 D20 0.01076 -0.00009 0.00010 -0.01186 -0.01175 -0.00099 D21 -3.13281 -0.00005 0.00014 -0.00958 -0.00944 3.14093 D22 2.14587 -0.00004 0.00005 -0.01123 -0.01118 2.13470 D23 -0.99770 0.00000 0.00009 -0.00895 -0.00886 -1.00656 D24 -2.12477 0.00000 0.00000 -0.01077 -0.01078 -2.13555 D25 1.01484 0.00004 0.00003 -0.00849 -0.00846 1.00638 D26 3.14004 0.00003 -0.00003 0.00180 0.00178 -3.14137 D27 -0.00039 -0.00004 -0.00003 -0.00029 -0.00032 -0.00071 D28 0.00051 -0.00001 -0.00006 -0.00057 -0.00063 -0.00013 D29 -3.13992 -0.00008 -0.00007 -0.00266 -0.00273 3.14053 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.042345 0.001800 NO RMS Displacement 0.013053 0.001200 NO Predicted change in Energy=-6.366476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.381931 0.550188 -1.379485 2 6 0 -3.491467 0.150227 -2.262872 3 1 0 -5.269926 1.071117 -1.683265 4 1 0 -4.274774 0.380057 -0.326048 5 1 0 -3.667913 0.355234 -3.305120 6 6 0 -2.199659 -0.590550 -1.987816 7 1 0 -1.377399 -0.004979 -2.390775 8 1 0 -2.217626 -1.524932 -2.542178 9 6 0 -1.930738 -0.888172 -0.506397 10 1 0 -2.754355 -1.471006 -0.102654 11 1 0 -1.908485 0.046329 0.047870 12 6 0 -0.641804 -1.633570 -0.232650 13 6 0 0.244012 -2.039981 -1.117587 14 1 0 -0.463553 -1.836141 0.809823 15 1 0 1.130517 -2.564161 -0.815042 16 1 0 0.132854 -1.874789 -2.171489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316536 0.000000 3 H 1.073398 2.084922 0.000000 4 H 1.072453 2.101827 1.819321 0.000000 5 H 2.062983 1.076775 2.389424 3.040356 0.000000 6 C 2.536467 1.514323 3.504344 2.830133 2.187595 7 H 3.218405 2.123613 4.100039 3.578566 2.492436 8 H 3.215929 2.122933 4.098017 3.573804 2.494081 9 C 2.973131 2.568920 4.046481 2.671224 3.520893 10 H 2.892149 2.799691 3.910092 2.405829 3.798096 11 H 2.899854 2.802884 3.917436 2.418784 3.799152 12 C 4.480243 3.927379 5.553298 4.154742 4.748973 13 C 5.308194 4.479117 6.356291 5.186767 5.081882 14 H 5.083436 4.749250 6.145637 4.552707 5.657103 15 H 6.356481 5.552193 7.411796 6.174520 6.143964 16 H 5.185660 4.152679 6.173067 5.283670 4.550160 6 7 8 9 10 6 C 0.000000 7 H 1.086914 0.000000 8 H 1.086605 1.743320 0.000000 9 C 1.534764 2.153392 2.152249 0.000000 10 H 2.153306 3.046431 2.498452 1.086760 0.000000 11 H 2.152770 2.496333 3.045124 1.086738 1.743691 12 C 2.568152 2.801948 2.798023 1.513904 2.122780 13 C 2.971477 2.896760 2.890397 2.535696 3.216213 14 H 3.520276 3.798960 3.795989 2.187170 2.492732 15 H 4.044825 3.914331 3.908075 3.503638 4.098135 16 H 2.669011 2.413533 2.405112 2.829197 3.574786 11 12 13 14 15 11 H 0.000000 12 C 2.122553 0.000000 13 C 3.216243 1.316417 0.000000 14 H 2.492407 1.076829 2.063277 0.000000 15 H 4.098146 2.084779 1.073400 2.389824 0.000000 16 H 3.575376 2.101756 1.072546 3.040628 1.819481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.612405 0.470786 -0.003456 2 6 0 1.865370 -0.613276 0.000510 3 1 0 3.683874 0.406484 -0.005017 4 1 0 2.201662 1.461458 -0.007498 5 1 0 2.349036 -1.575308 0.002463 6 6 0 0.352566 -0.681061 0.002985 7 1 0 0.037273 -1.248338 0.874862 8 1 0 0.035103 -1.247203 -0.868456 9 6 0 -0.353221 0.681790 0.003531 10 1 0 -0.035622 1.250247 -0.866546 11 1 0 -0.039289 1.246819 0.877138 12 6 0 -1.865570 0.613261 0.000479 13 6 0 -2.611499 -0.471418 -0.003556 14 1 0 -2.349616 1.575165 0.001539 15 1 0 -3.683026 -0.408070 -0.005656 16 1 0 -2.199699 -1.461756 -0.005791 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3643466 1.6758763 1.4868336 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1747965658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Anti 3_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000218 0.000011 0.000021 Ang= -0.03 deg. 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 canonical form, NReq=4722892. 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) = -231.689069373 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000002360 -0.000223354 -0.000022827 2 6 0.000108785 0.000085804 0.000013825 3 1 0.000009418 0.000015555 -0.000009141 4 1 0.000080901 0.000097725 0.000069935 5 1 0.000058824 0.000012850 -0.000023065 6 6 -0.000038396 -0.000075671 -0.000040965 7 1 -0.000134261 -0.000007710 0.000086288 8 1 -0.000071468 -0.000057989 -0.000138102 9 6 -0.000077169 0.000211245 0.000007879 10 1 0.000026502 -0.000002246 -0.000024192 11 1 -0.000062097 0.000001534 0.000055655 12 6 -0.000016958 -0.000041837 0.000118976 13 6 0.000034995 -0.000085223 -0.000082351 14 1 0.000026396 0.000026600 -0.000029126 15 1 0.000011931 0.000007468 -0.000012229 16 1 0.000040236 0.000035248 0.000029439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223354 RMS 0.000072743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232846 RMS 0.000064507 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -3.60D-06 DEPred=-6.37D-06 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 1.4270D+00 1.3039D-01 Trust test= 5.66D-01 RLast= 4.35D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.00240 0.00314 0.01431 0.01907 Eigenvalues --- 0.03051 0.03071 0.03110 0.03665 0.03973 Eigenvalues --- 0.04154 0.05289 0.05403 0.09455 0.09859 Eigenvalues --- 0.12723 0.13306 0.15177 0.15952 0.15991 Eigenvalues --- 0.16015 0.16045 0.16094 0.21553 0.22405 Eigenvalues --- 0.24739 0.26973 0.28873 0.30186 0.33665 Eigenvalues --- 0.33803 0.33870 0.33874 0.33927 0.35667 Eigenvalues --- 0.36941 0.37148 0.37532 0.38270 0.39408 Eigenvalues --- 0.60896 0.61127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.78818643D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69675 0.30251 0.00074 Iteration 1 RMS(Cart)= 0.00523391 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00001317 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48789 -0.00007 -0.00001 -0.00008 -0.00008 2.48781 R2 2.02843 0.00000 0.00009 -0.00011 -0.00003 2.02840 R3 2.02664 0.00006 0.00008 0.00002 0.00011 2.02675 R4 2.03481 0.00002 0.00002 0.00001 0.00003 2.03484 R5 2.86166 -0.00023 -0.00026 -0.00020 -0.00046 2.86120 R6 2.05397 -0.00014 -0.00007 -0.00018 -0.00025 2.05372 R7 2.05339 0.00012 0.00007 0.00014 0.00021 2.05360 R8 2.90028 0.00003 0.00010 -0.00007 0.00003 2.90032 R9 2.05368 -0.00003 -0.00002 -0.00004 -0.00006 2.05362 R10 2.05364 0.00003 0.00010 -0.00009 0.00001 2.05365 R11 2.86086 0.00012 0.00024 0.00002 0.00025 2.86111 R12 2.48767 0.00012 0.00007 0.00004 0.00011 2.48778 R13 2.03491 -0.00003 -0.00004 0.00000 -0.00004 2.03487 R14 2.02843 0.00000 0.00005 -0.00006 -0.00001 2.02842 R15 2.02682 -0.00003 -0.00005 0.00001 -0.00004 2.02678 A1 2.11423 0.00000 -0.00003 0.00002 -0.00001 2.11423 A2 2.14518 -0.00001 -0.00003 -0.00002 -0.00005 2.14514 A3 2.02377 0.00002 0.00006 -0.00001 0.00005 2.02382 A4 2.07237 0.00014 0.00028 0.00016 0.00044 2.07281 A5 2.21895 -0.00017 -0.00015 -0.00037 -0.00051 2.21844 A6 1.99186 0.00004 -0.00013 0.00020 0.00007 1.99194 A7 1.89069 -0.00001 -0.00087 0.00043 -0.00045 1.89024 A8 1.89007 0.00000 0.00023 -0.00017 0.00006 1.89014 A9 2.00386 -0.00014 0.00015 -0.00073 -0.00058 2.00328 A10 1.86152 0.00000 0.00013 0.00022 0.00035 1.86187 A11 1.90686 0.00002 -0.00032 0.00019 -0.00014 1.90672 A12 1.90561 0.00014 0.00068 0.00013 0.00081 1.90641 A13 1.90689 -0.00003 -0.00033 0.00015 -0.00019 1.90671 A14 1.90618 0.00003 0.00032 -0.00004 0.00028 1.90646 A15 2.00336 0.00001 0.00023 -0.00025 -0.00002 2.00334 A16 1.86211 -0.00002 0.00000 -0.00023 -0.00023 1.86189 A17 1.89021 0.00001 0.00013 -0.00030 -0.00017 1.89004 A18 1.88992 0.00000 -0.00037 0.00067 0.00030 1.89022 A19 2.21850 0.00002 0.00038 -0.00049 -0.00010 2.21840 A20 1.99173 0.00001 -0.00034 0.00053 0.00019 1.99192 A21 2.07296 -0.00003 -0.00004 -0.00004 -0.00009 2.07287 A22 2.11417 0.00001 -0.00005 0.00012 0.00007 2.11424 A23 2.14511 0.00001 0.00013 -0.00013 -0.00001 2.14510 A24 2.02391 -0.00002 -0.00008 0.00002 -0.00006 2.02385 D1 0.00030 -0.00001 -0.00016 -0.00009 -0.00025 0.00004 D2 -3.14148 -0.00002 -0.00147 0.00189 0.00042 -3.14106 D3 3.13947 0.00011 0.00215 -0.00062 0.00153 3.14100 D4 -0.00231 0.00011 0.00084 0.00136 0.00220 -0.00011 D5 -2.13853 0.00004 0.00460 -0.00098 0.00361 -2.13491 D6 2.13209 0.00004 0.00478 -0.00138 0.00340 2.13549 D7 -0.00218 -0.00003 0.00362 -0.00091 0.00270 0.00053 D8 1.00289 0.00003 0.00334 0.00092 0.00426 1.00715 D9 -1.00969 0.00004 0.00352 0.00053 0.00405 -1.00564 D10 3.13924 -0.00004 0.00236 0.00099 0.00335 -3.14060 D11 1.01092 0.00005 0.00210 0.00376 0.00586 1.01678 D12 -1.01988 0.00007 0.00210 0.00397 0.00607 -1.01381 D13 3.13757 0.00004 0.00217 0.00331 0.00548 -3.14014 D14 3.13852 -0.00004 0.00082 0.00395 0.00477 -3.13990 D15 1.10772 -0.00002 0.00082 0.00416 0.00498 1.11270 D16 -1.01802 -0.00005 0.00089 0.00350 0.00439 -1.01363 D17 -1.11492 0.00005 0.00117 0.00440 0.00557 -1.10935 D18 3.13746 0.00006 0.00117 0.00461 0.00578 -3.13994 D19 1.01173 0.00004 0.00124 0.00394 0.00519 1.01691 D20 -0.00099 0.00004 0.00357 -0.00200 0.00156 0.00057 D21 3.14093 0.00002 0.00287 -0.00184 0.00102 -3.14123 D22 2.13470 0.00001 0.00339 -0.00221 0.00118 2.13588 D23 -1.00656 -0.00001 0.00269 -0.00205 0.00064 -1.00592 D24 -2.13555 -0.00001 0.00327 -0.00228 0.00098 -2.13456 D25 1.00638 -0.00002 0.00257 -0.00212 0.00044 1.00683 D26 -3.14137 -0.00002 -0.00054 0.00007 -0.00047 3.14135 D27 -0.00071 0.00004 0.00010 0.00042 0.00052 -0.00019 D28 -0.00013 0.00000 0.00019 -0.00010 0.00009 -0.00003 D29 3.14053 0.00005 0.00083 0.00025 0.00108 -3.14157 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.014220 0.001800 NO RMS Displacement 0.005235 0.001200 NO Predicted change in Energy=-1.388928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.378757 0.554005 -1.378567 2 6 0 -3.491582 0.149501 -2.263127 3 1 0 -5.266112 1.076516 -1.681445 4 1 0 -4.268605 0.387581 -0.324790 5 1 0 -3.669788 0.351955 -3.305591 6 6 0 -2.201662 -0.594317 -1.988751 7 1 0 -1.378515 -0.010135 -2.391561 8 1 0 -2.221903 -1.528524 -2.543551 9 6 0 -1.933379 -0.891978 -0.507207 10 1 0 -2.755665 -1.477598 -0.104874 11 1 0 -1.914794 0.042095 0.047931 12 6 0 -0.642546 -1.634029 -0.232584 13 6 0 0.246001 -2.036056 -1.116876 14 1 0 -0.465058 -1.837631 0.809796 15 1 0 1.133830 -2.557736 -0.813909 16 1 0 0.136288 -1.868777 -2.170580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316492 0.000000 3 H 1.073384 2.084867 0.000000 4 H 1.072509 2.101809 1.819386 0.000000 5 H 2.063222 1.076789 2.389789 3.040564 0.000000 6 C 2.535884 1.514081 3.503851 2.829337 2.187439 7 H 3.216499 2.122977 4.098596 3.575241 2.493289 8 H 3.216541 2.122850 4.098374 3.575382 2.492645 9 C 2.971533 2.568255 4.044863 2.669051 3.520432 10 H 2.895537 2.801265 3.912981 2.411690 3.798352 11 H 2.892760 2.799783 3.910512 2.408051 3.797647 12 C 4.478844 3.926969 5.551902 4.152555 4.748862 13 C 5.307097 4.478848 6.355331 5.184890 5.081975 14 H 5.081918 4.748831 6.143994 4.550366 5.656941 15 H 6.355343 5.551919 7.410780 6.172555 6.144064 16 H 5.184861 4.152523 6.172514 5.282157 4.550397 6 7 8 9 10 6 C 0.000000 7 H 1.086783 0.000000 8 H 1.086718 1.743534 0.000000 9 C 1.534781 2.153210 2.152936 0.000000 10 H 2.153160 3.046134 2.496927 1.086728 0.000000 11 H 2.152995 2.498288 3.045807 1.086746 1.743525 12 C 2.568261 2.799976 2.801083 1.514036 2.122746 13 C 2.971503 2.892790 2.895434 2.535805 3.216523 14 H 3.520438 3.797740 3.798287 2.187400 2.492614 15 H 4.044846 3.910388 3.913039 3.503796 4.098487 16 H 2.668955 2.407906 2.411627 2.829217 3.575410 11 12 13 14 15 11 H 0.000000 12 C 2.122898 0.000000 13 C 3.216290 1.316478 0.000000 14 H 2.493099 1.076806 2.063260 0.000000 15 H 4.098292 2.084870 1.073396 2.389855 0.000000 16 H 3.574935 2.101789 1.072526 3.040596 1.819426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611386 0.471202 0.001347 2 6 0 1.865213 -0.613406 -0.000057 3 1 0 3.682891 0.407728 0.001505 4 1 0 2.199813 1.461598 0.001820 5 1 0 2.349206 -1.575292 -0.001017 6 6 0 0.352668 -0.681576 -0.001101 7 1 0 0.035991 -1.248795 0.870148 8 1 0 0.037281 -1.247798 -0.873386 9 6 0 -0.352694 0.681514 -0.001142 10 1 0 -0.037339 1.248013 -0.873269 11 1 0 -0.036054 1.248454 0.870256 12 6 0 -1.865199 0.613426 -0.000183 13 6 0 -2.611375 -0.471163 0.001256 14 1 0 -2.349130 1.575362 -0.000578 15 1 0 -3.682892 -0.407686 0.002059 16 1 0 -2.199768 -1.461563 0.001747 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3613571 1.6765279 1.4872900 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1895075224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Anti 3_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000008 -0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689070550 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000012172 -0.000046592 0.000007465 2 6 -0.000017705 -0.000026724 -0.000029304 3 1 -0.000003293 0.000025069 -0.000002449 4 1 0.000007297 0.000017657 0.000003637 5 1 0.000018018 0.000015732 0.000001750 6 6 0.000007770 -0.000002540 0.000008127 7 1 -0.000036812 0.000003884 0.000024205 8 1 -0.000003643 -0.000008921 -0.000026012 9 6 0.000000843 0.000036107 -0.000001391 10 1 -0.000023836 0.000005545 -0.000013103 11 1 0.000028780 -0.000013291 0.000015531 12 6 0.000021531 0.000014396 0.000042487 13 6 0.000009233 -0.000006398 -0.000025616 14 1 -0.000005605 0.000001126 -0.000013654 15 1 0.000002402 -0.000009256 -0.000001732 16 1 0.000007190 -0.000005794 0.000010058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046592 RMS 0.000018143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034849 RMS 0.000014706 Search for a local minimum. Step number 8 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 3 4 5 6 7 8 DE= -1.18D-06 DEPred=-1.39D-06 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 1.4270D+00 5.6542D-02 Trust test= 8.48D-01 RLast= 1.88D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00183 0.00240 0.00454 0.01451 0.01907 Eigenvalues --- 0.03043 0.03073 0.03169 0.03603 0.03810 Eigenvalues --- 0.04168 0.05271 0.05361 0.09439 0.09822 Eigenvalues --- 0.12936 0.13161 0.15177 0.15969 0.16004 Eigenvalues --- 0.16020 0.16031 0.16079 0.21598 0.22235 Eigenvalues --- 0.25071 0.26944 0.28807 0.29947 0.33688 Eigenvalues --- 0.33838 0.33873 0.33894 0.33918 0.35392 Eigenvalues --- 0.36945 0.37201 0.37454 0.37889 0.39303 Eigenvalues --- 0.60664 0.61177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.56921218D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68810 0.20750 0.09876 0.00564 Iteration 1 RMS(Cart)= 0.00156689 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48781 0.00001 0.00002 -0.00002 0.00000 2.48781 R2 2.02840 0.00002 0.00004 -0.00001 0.00003 2.02843 R3 2.02675 0.00000 0.00000 0.00002 0.00001 2.02676 R4 2.03484 0.00000 0.00000 0.00000 0.00000 2.03484 R5 2.86120 0.00000 0.00005 -0.00008 -0.00003 2.86117 R6 2.05372 -0.00003 0.00005 -0.00014 -0.00009 2.05363 R7 2.05360 0.00002 -0.00004 0.00009 0.00006 2.05366 R8 2.90032 0.00001 0.00003 0.00002 0.00005 2.90036 R9 2.05362 0.00001 0.00001 0.00000 0.00001 2.05363 R10 2.05365 0.00000 0.00003 -0.00004 0.00000 2.05365 R11 2.86111 0.00003 0.00002 0.00009 0.00012 2.86123 R12 2.48778 0.00003 -0.00001 0.00006 0.00005 2.48783 R13 2.03487 -0.00001 0.00000 -0.00003 -0.00003 2.03483 R14 2.02842 0.00001 0.00002 -0.00001 0.00001 2.02844 R15 2.02678 -0.00001 -0.00001 -0.00002 -0.00003 2.02675 A1 2.11423 0.00000 -0.00001 0.00000 -0.00001 2.11422 A2 2.14514 0.00000 0.00000 0.00001 0.00001 2.14515 A3 2.02382 0.00000 0.00001 -0.00001 0.00000 2.02381 A4 2.07281 0.00001 -0.00003 0.00010 0.00007 2.07288 A5 2.21844 0.00000 0.00010 -0.00014 -0.00003 2.21841 A6 1.99194 -0.00001 -0.00007 0.00004 -0.00004 1.99190 A7 1.89024 -0.00001 -0.00019 0.00004 -0.00016 1.89009 A8 1.89014 -0.00003 0.00009 -0.00015 -0.00006 1.89007 A9 2.00328 0.00003 0.00023 -0.00017 0.00006 2.00334 A10 1.86187 0.00001 -0.00006 0.00015 0.00009 1.86196 A11 1.90672 -0.00002 -0.00008 -0.00009 -0.00017 1.90655 A12 1.90641 0.00001 0.00000 0.00025 0.00024 1.90665 A13 1.90671 -0.00003 -0.00008 -0.00010 -0.00017 1.90653 A14 1.90646 0.00002 0.00003 0.00013 0.00016 1.90663 A15 2.00334 0.00003 0.00011 -0.00002 0.00009 2.00343 A16 1.86189 0.00001 0.00006 -0.00007 0.00000 1.86189 A17 1.89004 0.00001 0.00009 -0.00008 0.00002 1.89005 A18 1.89022 -0.00003 -0.00023 0.00012 -0.00011 1.89012 A19 2.21840 0.00002 0.00018 -0.00013 0.00006 2.21845 A20 1.99192 -0.00001 -0.00018 0.00016 -0.00002 1.99189 A21 2.07287 -0.00001 0.00000 -0.00003 -0.00003 2.07284 A22 2.11424 0.00000 -0.00004 0.00004 0.00000 2.11424 A23 2.14510 0.00001 0.00005 -0.00001 0.00004 2.14514 A24 2.02385 -0.00001 -0.00001 -0.00003 -0.00004 2.02381 D1 0.00004 -0.00001 -0.00001 -0.00007 -0.00008 -0.00004 D2 -3.14106 -0.00002 -0.00051 -0.00028 -0.00079 3.14133 D3 3.14100 0.00002 0.00017 0.00079 0.00096 -3.14123 D4 -0.00011 0.00001 -0.00034 0.00058 0.00025 0.00014 D5 -2.13491 0.00000 0.00053 -0.00093 -0.00040 -2.13531 D6 2.13549 0.00001 0.00065 -0.00104 -0.00039 2.13510 D7 0.00053 -0.00001 0.00043 -0.00113 -0.00069 -0.00017 D8 1.00715 -0.00001 0.00005 -0.00113 -0.00108 1.00606 D9 -1.00564 0.00000 0.00017 -0.00124 -0.00107 -1.00671 D10 -3.14060 -0.00002 -0.00005 -0.00133 -0.00138 3.14121 D11 1.01678 -0.00001 -0.00122 -0.00047 -0.00169 1.01509 D12 -1.01381 -0.00001 -0.00127 -0.00041 -0.00168 -1.01549 D13 -3.14014 0.00000 -0.00108 -0.00066 -0.00174 3.14131 D14 -3.13990 -0.00001 -0.00137 -0.00061 -0.00198 3.14130 D15 1.11270 -0.00002 -0.00143 -0.00055 -0.00198 1.11073 D16 -1.01363 -0.00001 -0.00123 -0.00080 -0.00203 -1.01566 D17 -1.10935 -0.00001 -0.00149 -0.00035 -0.00184 -1.11119 D18 -3.13994 -0.00001 -0.00154 -0.00028 -0.00183 3.14142 D19 1.01691 0.00000 -0.00135 -0.00053 -0.00188 1.01503 D20 0.00057 0.00000 0.00076 -0.00151 -0.00075 -0.00018 D21 -3.14123 0.00001 0.00070 -0.00114 -0.00044 3.14151 D22 2.13588 -0.00001 0.00081 -0.00171 -0.00089 2.13498 D23 -1.00592 0.00000 0.00075 -0.00134 -0.00059 -1.00651 D24 -2.13456 -0.00001 0.00082 -0.00176 -0.00094 -2.13550 D25 1.00683 -0.00001 0.00075 -0.00139 -0.00064 1.00619 D26 3.14135 0.00001 -0.00005 0.00033 0.00028 -3.14156 D27 -0.00019 0.00000 -0.00013 0.00037 0.00024 0.00004 D28 -0.00003 0.00000 0.00002 -0.00006 -0.00003 -0.00007 D29 -3.14157 0.00000 -0.00007 -0.00001 -0.00008 3.14154 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004050 0.001800 NO RMS Displacement 0.001567 0.001200 NO Predicted change in Energy=-1.561616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.379673 0.552441 -1.378711 2 6 0 -3.491712 0.149428 -2.263167 3 1 0 -5.267102 1.074875 -1.681568 4 1 0 -4.269690 0.385645 -0.324969 5 1 0 -3.669305 0.352927 -3.305532 6 6 0 -2.201163 -0.593228 -1.988690 7 1 0 -1.378622 -0.008046 -2.391160 8 1 0 -2.220428 -1.527297 -2.543819 9 6 0 -1.932685 -0.890752 -0.507129 10 1 0 -2.755376 -1.475684 -0.104604 11 1 0 -1.913246 0.043341 0.047942 12 6 0 -0.642320 -1.633759 -0.232548 13 6 0 0.245416 -2.037442 -1.116937 14 1 0 -0.464596 -1.836812 0.809880 15 1 0 1.132804 -2.559879 -0.813959 16 1 0 0.135451 -1.870889 -2.170714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316494 0.000000 3 H 1.073401 2.084879 0.000000 4 H 1.072516 2.101823 1.819404 0.000000 5 H 2.063266 1.076789 2.389859 3.040607 0.000000 6 C 2.535851 1.514065 3.503837 2.829304 2.187400 7 H 3.216444 2.122812 4.098356 3.575250 2.492711 8 H 3.216384 2.122813 4.098414 3.575208 2.492928 9 C 2.971568 2.568309 4.044915 2.669075 3.520461 10 H 2.893957 2.800460 3.911641 2.409617 3.798029 11 H 2.894440 2.800720 3.911983 2.410199 3.798074 12 C 4.478947 3.927112 5.552023 4.152630 4.748977 13 C 5.307304 4.479104 6.355563 5.185050 5.082209 14 H 5.081958 4.748916 6.144046 4.550378 5.657007 15 H 6.355540 5.552180 7.411004 6.172695 6.144316 16 H 5.185185 4.152895 6.172873 5.282422 4.550751 6 7 8 9 10 6 C 0.000000 7 H 1.086735 0.000000 8 H 1.086749 1.743578 0.000000 9 C 1.534805 2.153074 2.153158 0.000000 10 H 2.153059 3.045940 2.497719 1.086735 0.000000 11 H 2.153134 2.497535 3.046061 1.086743 1.743528 12 C 2.568410 2.800837 2.800666 1.514098 2.122819 13 C 2.971777 2.894752 2.894241 2.535919 3.216386 14 H 3.520535 3.798221 3.798163 2.187425 2.492863 15 H 4.045126 3.912374 3.911880 3.503905 4.098366 16 H 2.669328 2.410642 2.409861 2.829376 3.575175 11 12 13 14 15 11 H 0.000000 12 C 2.122873 0.000000 13 C 3.216586 1.316503 0.000000 14 H 2.492812 1.076788 2.063248 0.000000 15 H 4.098542 2.084900 1.073403 2.389846 0.000000 16 H 3.575453 2.101820 1.072510 3.040585 1.819397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611424 0.471246 -0.000327 2 6 0 1.865303 -0.613401 0.000014 3 1 0 3.682949 0.407814 -0.000211 4 1 0 2.199811 1.461633 -0.000373 5 1 0 2.349274 -1.575298 0.000381 6 6 0 0.352774 -0.681593 0.000226 7 1 0 0.036979 -1.248225 0.872117 8 1 0 0.036754 -1.248442 -0.871461 9 6 0 -0.352698 0.681468 0.000243 10 1 0 -0.036668 1.248198 -0.871498 11 1 0 -0.036800 1.248220 0.872029 12 6 0 -1.865266 0.613409 0.000069 13 6 0 -2.611542 -0.471143 -0.000276 14 1 0 -2.349145 1.575351 0.000160 15 1 0 -3.683061 -0.407584 -0.000405 16 1 0 -2.200056 -1.461576 -0.000437 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614478 1.6763934 1.4871857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1851149009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\conformers\Anti 3_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689070655 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000010303 0.000027367 0.000004043 2 6 -0.000001821 0.000021138 -0.000000734 3 1 -0.000008965 -0.000007641 -0.000000732 4 1 -0.000007875 -0.000011518 -0.000005619 5 1 -0.000004640 -0.000011730 0.000001321 6 6 0.000013556 -0.000008389 0.000010948 7 1 0.000003492 -0.000000214 -0.000007306 8 1 0.000003269 0.000002694 0.000008156 9 6 -0.000005983 -0.000013302 -0.000004627 10 1 -0.000000767 -0.000007207 0.000005666 11 1 0.000005130 0.000000514 -0.000006588 12 6 0.000006107 -0.000006655 -0.000007512 13 6 -0.000009017 0.000008465 0.000003380 14 1 -0.000003149 0.000006069 0.000000374 15 1 0.000000391 -0.000001800 0.000001459 16 1 -0.000000033 0.000002210 -0.000002228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027367 RMS 0.000008070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020032 RMS 0.000006321 Search for a local minimum. Step number 9 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 3 4 5 6 7 8 9 DE= -1.05D-07 DEPred=-1.56D-07 R= 6.70D-01 Trust test= 6.70D-01 RLast= 6.42D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00183 0.00240 0.00508 0.01493 0.01937 Eigenvalues --- 0.03029 0.03096 0.03172 0.03688 0.04126 Eigenvalues --- 0.04424 0.05308 0.05394 0.09405 0.09799 Eigenvalues --- 0.12860 0.13585 0.15123 0.15945 0.15992 Eigenvalues --- 0.16017 0.16035 0.16085 0.21572 0.22397 Eigenvalues --- 0.24862 0.26948 0.28919 0.30586 0.33684 Eigenvalues --- 0.33797 0.33856 0.33873 0.33954 0.35609 Eigenvalues --- 0.36837 0.37122 0.37665 0.37865 0.39364 Eigenvalues --- 0.60869 0.61130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.20648704D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.69309 0.24147 0.05074 0.01196 0.00275 Iteration 1 RMS(Cart)= 0.00029698 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48781 0.00001 0.00000 0.00000 0.00000 2.48782 R2 2.02843 0.00000 0.00000 0.00001 0.00001 2.02844 R3 2.02676 0.00000 -0.00001 0.00000 -0.00001 2.02675 R4 2.03484 0.00000 0.00000 -0.00001 -0.00001 2.03483 R5 2.86117 0.00002 0.00002 0.00003 0.00005 2.86122 R6 2.05363 0.00001 0.00004 -0.00002 0.00001 2.05364 R7 2.05366 -0.00001 -0.00003 0.00001 -0.00001 2.05365 R8 2.90036 -0.00001 -0.00001 -0.00002 -0.00003 2.90033 R9 2.05363 0.00001 0.00000 0.00002 0.00001 2.05365 R10 2.05365 0.00000 0.00001 -0.00001 0.00000 2.05364 R11 2.86123 -0.00001 -0.00003 0.00001 -0.00002 2.86121 R12 2.48783 -0.00001 -0.00002 0.00000 -0.00001 2.48782 R13 2.03483 0.00000 0.00001 -0.00002 -0.00001 2.03483 R14 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R15 2.02675 0.00000 0.00001 0.00000 0.00000 2.02675 A1 2.11422 0.00000 0.00000 0.00001 0.00001 2.11423 A2 2.14515 0.00000 0.00000 0.00000 -0.00001 2.14514 A3 2.02381 0.00000 0.00000 -0.00001 0.00000 2.02381 A4 2.07288 -0.00001 -0.00003 0.00003 0.00000 2.07288 A5 2.21841 0.00001 0.00003 0.00001 0.00004 2.21845 A6 1.99190 -0.00001 0.00000 -0.00004 -0.00004 1.99186 A7 1.89009 -0.00001 0.00002 -0.00004 -0.00002 1.89007 A8 1.89007 0.00000 0.00004 -0.00003 0.00001 1.89008 A9 2.00334 0.00001 0.00003 0.00003 0.00005 2.00340 A10 1.86196 0.00000 -0.00004 0.00001 -0.00003 1.86192 A11 1.90655 0.00000 0.00004 -0.00001 0.00003 1.90659 A12 1.90665 -0.00001 -0.00009 0.00004 -0.00005 1.90661 A13 1.90653 0.00001 0.00004 0.00002 0.00006 1.90660 A14 1.90663 0.00000 -0.00005 0.00002 -0.00003 1.90660 A15 2.00343 -0.00001 0.00000 -0.00005 -0.00005 2.00338 A16 1.86189 0.00000 0.00001 0.00004 0.00005 1.86194 A17 1.89005 0.00000 0.00001 0.00002 0.00003 1.89008 A18 1.89012 0.00000 -0.00001 -0.00005 -0.00006 1.89006 A19 2.21845 -0.00001 0.00002 -0.00003 -0.00001 2.21844 A20 1.99189 0.00000 -0.00003 0.00000 -0.00003 1.99186 A21 2.07284 0.00001 0.00001 0.00003 0.00004 2.07288 A22 2.11424 0.00000 -0.00001 0.00000 -0.00001 2.11423 A23 2.14514 0.00000 0.00000 0.00001 0.00000 2.14514 A24 2.02381 0.00000 0.00001 -0.00001 0.00000 2.02381 D1 -0.00004 0.00001 0.00002 0.00002 0.00004 0.00000 D2 3.14133 0.00001 0.00021 0.00006 0.00027 -3.14158 D3 -3.14123 -0.00002 -0.00034 -0.00003 -0.00037 3.14159 D4 0.00014 -0.00001 -0.00015 0.00001 -0.00014 0.00000 D5 -2.13531 -0.00001 0.00015 -0.00006 0.00009 -2.13522 D6 2.13510 0.00000 0.00016 -0.00003 0.00013 2.13523 D7 -0.00017 0.00000 0.00023 -0.00008 0.00015 -0.00002 D8 1.00606 0.00000 0.00033 -0.00002 0.00031 1.00637 D9 -1.00671 0.00000 0.00035 0.00001 0.00035 -1.00636 D10 3.14121 0.00001 0.00041 -0.00004 0.00037 3.14158 D11 1.01509 0.00000 0.00018 0.00005 0.00023 1.01532 D12 -1.01549 0.00000 0.00017 -0.00002 0.00015 -1.01534 D13 3.14131 0.00000 0.00022 0.00006 0.00028 -3.14159 D14 3.14130 0.00001 0.00025 0.00002 0.00027 3.14157 D15 1.11073 0.00000 0.00024 -0.00006 0.00019 1.11091 D16 -1.01566 0.00001 0.00029 0.00002 0.00032 -1.01534 D17 -1.11119 0.00000 0.00018 0.00004 0.00022 -1.11097 D18 3.14142 0.00000 0.00017 -0.00003 0.00014 3.14155 D19 1.01503 0.00000 0.00022 0.00005 0.00027 1.01530 D20 -0.00018 0.00000 0.00031 -0.00008 0.00023 0.00005 D21 3.14151 0.00000 0.00022 -0.00010 0.00012 -3.14155 D22 2.13498 0.00000 0.00037 -0.00007 0.00030 2.13528 D23 -1.00651 0.00000 0.00028 -0.00009 0.00019 -1.00633 D24 -2.13550 0.00001 0.00038 -0.00004 0.00034 -2.13516 D25 1.00619 0.00000 0.00030 -0.00006 0.00023 1.00642 D26 -3.14156 0.00000 -0.00009 0.00006 -0.00002 -3.14158 D27 0.00004 0.00000 -0.00011 0.00008 -0.00003 0.00002 D28 -0.00007 0.00000 0.00001 0.00008 0.00009 0.00002 D29 3.14154 0.00000 -0.00001 0.00010 0.00009 -3.14156 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000969 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.428727D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0725 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.136 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.908 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.956 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.7673 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.1053 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.1275 -DE/DX = 0.0 ! ! A7 A(2,6,7) 108.2939 -DE/DX = 0.0 ! ! A8 A(2,6,8) 108.2932 -DE/DX = 0.0 ! ! A9 A(2,6,9) 114.7831 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6822 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2374 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2432 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2363 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2417 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7882 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6782 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2922 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2959 -DE/DX = 0.0 ! ! A19 A(9,12,13) 127.108 -DE/DX = 0.0 ! ! A20 A(9,12,14) 114.1271 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7649 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1371 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.9073 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9556 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.0022 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.015 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0208 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0079 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -122.3444 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 122.3321 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -0.0096 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 57.6432 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -57.6803 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 179.978 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) 58.1602 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -58.1834 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -180.0161 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.9835 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 63.6399 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1928 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.6665 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.9899 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1572 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -0.0101 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -180.0045 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 122.3254 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -57.669 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -122.3553 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 57.6503 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.9979 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.0026 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0038 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -180.0033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.379673 0.552441 -1.378711 2 6 0 -3.491712 0.149428 -2.263167 3 1 0 -5.267102 1.074875 -1.681568 4 1 0 -4.269690 0.385645 -0.324969 5 1 0 -3.669305 0.352927 -3.305532 6 6 0 -2.201163 -0.593228 -1.988690 7 1 0 -1.378622 -0.008046 -2.391160 8 1 0 -2.220428 -1.527297 -2.543819 9 6 0 -1.932685 -0.890752 -0.507129 10 1 0 -2.755376 -1.475684 -0.104604 11 1 0 -1.913246 0.043341 0.047942 12 6 0 -0.642320 -1.633759 -0.232548 13 6 0 0.245416 -2.037442 -1.116937 14 1 0 -0.464596 -1.836812 0.809880 15 1 0 1.132804 -2.559879 -0.813959 16 1 0 0.135451 -1.870889 -2.170714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316494 0.000000 3 H 1.073401 2.084879 0.000000 4 H 1.072516 2.101823 1.819404 0.000000 5 H 2.063266 1.076789 2.389859 3.040607 0.000000 6 C 2.535851 1.514065 3.503837 2.829304 2.187400 7 H 3.216444 2.122812 4.098356 3.575250 2.492711 8 H 3.216384 2.122813 4.098414 3.575208 2.492928 9 C 2.971568 2.568309 4.044915 2.669075 3.520461 10 H 2.893957 2.800460 3.911641 2.409617 3.798029 11 H 2.894440 2.800720 3.911983 2.410199 3.798074 12 C 4.478947 3.927112 5.552023 4.152630 4.748977 13 C 5.307304 4.479104 6.355563 5.185050 5.082209 14 H 5.081958 4.748916 6.144046 4.550378 5.657007 15 H 6.355540 5.552180 7.411004 6.172695 6.144316 16 H 5.185185 4.152895 6.172873 5.282422 4.550751 6 7 8 9 10 6 C 0.000000 7 H 1.086735 0.000000 8 H 1.086749 1.743578 0.000000 9 C 1.534805 2.153074 2.153158 0.000000 10 H 2.153059 3.045940 2.497719 1.086735 0.000000 11 H 2.153134 2.497535 3.046061 1.086743 1.743528 12 C 2.568410 2.800837 2.800666 1.514098 2.122819 13 C 2.971777 2.894752 2.894241 2.535919 3.216386 14 H 3.520535 3.798221 3.798163 2.187425 2.492863 15 H 4.045126 3.912374 3.911880 3.503905 4.098366 16 H 2.669328 2.410642 2.409861 2.829376 3.575175 11 12 13 14 15 11 H 0.000000 12 C 2.122873 0.000000 13 C 3.216586 1.316503 0.000000 14 H 2.492812 1.076788 2.063248 0.000000 15 H 4.098542 2.084900 1.073403 2.389846 0.000000 16 H 3.575453 2.101820 1.072510 3.040585 1.819397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611424 0.471246 -0.000327 2 6 0 1.865303 -0.613401 0.000014 3 1 0 3.682949 0.407814 -0.000211 4 1 0 2.199811 1.461633 -0.000373 5 1 0 2.349274 -1.575298 0.000381 6 6 0 0.352774 -0.681593 0.000226 7 1 0 0.036979 -1.248225 0.872117 8 1 0 0.036754 -1.248442 -0.871461 9 6 0 -0.352698 0.681468 0.000243 10 1 0 -0.036668 1.248198 -0.871498 11 1 0 -0.036800 1.248220 0.872029 12 6 0 -1.865266 0.613409 0.000069 13 6 0 -2.611542 -0.471143 -0.000276 14 1 0 -2.349145 1.575351 0.000160 15 1 0 -3.683061 -0.407584 -0.000405 16 1 0 -2.200056 -1.461576 -0.000437 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614478 1.6763934 1.4871857 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57492 -0.51287 -0.49861 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27679 0.28662 0.30995 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34755 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40717 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89157 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95011 0.98937 0.99537 1.06351 1.08500 Alpha virt. eigenvalues -- 1.08905 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39651 1.39911 1.43164 1.46119 Alpha virt. eigenvalues -- 1.48548 1.51031 1.51822 1.63342 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75684 2.00389 2.02910 2.21540 Alpha virt. eigenvalues -- 2.71089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208958 0.547283 0.397391 0.399106 -0.044728 -0.070130 2 C 0.547283 5.232719 -0.051215 -0.051207 0.404362 0.277186 3 H 0.397391 -0.051215 0.465044 -0.022282 -0.002738 0.002532 4 H 0.399106 -0.051207 -0.022282 0.465835 0.002247 -0.002792 5 H -0.044728 0.404362 -0.002738 0.002247 0.462457 -0.042501 6 C -0.070130 0.277186 0.002532 -0.002792 -0.042501 5.433074 7 H 0.000963 -0.048087 -0.000051 0.000052 -0.000715 0.384248 8 H 0.000963 -0.048090 -0.000051 0.000052 -0.000714 0.384249 9 C -0.005782 -0.068939 0.000057 0.000771 0.002377 0.253798 10 H 0.000897 -0.000253 -0.000017 0.000415 -0.000004 -0.044001 11 H 0.000898 -0.000250 -0.000017 0.000414 -0.000004 -0.043986 12 C 0.000026 0.003223 0.000000 0.000024 -0.000038 -0.068921 13 C -0.000006 0.000025 0.000000 -0.000001 0.000003 -0.005774 14 H 0.000003 -0.000038 0.000000 0.000004 0.000000 0.002376 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 16 H -0.000001 0.000024 0.000000 0.000000 0.000004 0.000772 7 8 9 10 11 12 1 C 0.000963 0.000963 -0.005782 0.000897 0.000898 0.000026 2 C -0.048087 -0.048090 -0.068939 -0.000253 -0.000250 0.003223 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 H 0.000052 0.000052 0.000771 0.000415 0.000414 0.000024 5 H -0.000715 -0.000714 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384248 0.384249 0.253798 -0.044001 -0.043986 -0.068921 7 H 0.508626 -0.029539 -0.043995 0.003389 -0.002967 -0.000251 8 H -0.029539 0.508619 -0.043985 -0.002965 0.003388 -0.000252 9 C -0.043995 -0.043985 5.433061 0.384244 0.384247 0.277205 10 H 0.003389 -0.002965 0.384244 0.508639 -0.029547 -0.048088 11 H -0.002967 0.003388 0.384247 -0.029547 0.508623 -0.048078 12 C -0.000251 -0.000252 0.277205 -0.048088 -0.048078 5.232673 13 C 0.000899 0.000897 -0.070118 0.000962 0.000963 0.547285 14 H -0.000004 -0.000004 -0.042500 -0.000714 -0.000714 0.404359 15 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051213 16 H 0.000414 0.000416 -0.002792 0.000052 0.000052 -0.051207 13 14 15 16 1 C -0.000006 0.000003 0.000000 -0.000001 2 C 0.000025 -0.000038 0.000000 0.000024 3 H 0.000000 0.000000 0.000000 0.000000 4 H -0.000001 0.000004 0.000000 0.000000 5 H 0.000003 0.000000 0.000000 0.000004 6 C -0.005774 0.002376 0.000057 0.000772 7 H 0.000899 -0.000004 -0.000017 0.000414 8 H 0.000897 -0.000004 -0.000017 0.000416 9 C -0.070118 -0.042500 0.002532 -0.002792 10 H 0.000962 -0.000714 -0.000051 0.000052 11 H 0.000963 -0.000714 -0.000051 0.000052 12 C 0.547285 0.404359 -0.051213 -0.051207 13 C 5.208947 -0.044734 0.397390 0.399103 14 H -0.044734 0.462468 -0.002737 0.002247 15 H 0.397390 -0.002737 0.465045 -0.022283 16 H 0.399103 0.002247 -0.022283 0.465839 Mulliken charges: 1 1 C -0.435841 2 C -0.196744 3 H 0.211346 4 H 0.207362 5 H 0.219993 6 C -0.460186 7 H 0.227035 8 H 0.227034 9 C -0.460179 10 H 0.227041 11 H 0.227030 12 C -0.196746 13 C -0.435842 14 H 0.219988 15 H 0.211346 16 H 0.207360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017132 2 C 0.023249 6 C -0.006117 9 C -0.006108 12 C 0.023242 13 C -0.017135 Electronic spatial extent (au): = 817.1190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0005 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3120 YY= -35.9384 ZZ= -42.4110 XY= -0.3892 XZ= 0.0016 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5751 YY= 2.9487 ZZ= -3.5238 XY= -0.3892 XZ= 0.0016 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= 0.0000 ZZZ= 0.0031 XYY= 0.0003 XXY= -0.0002 XXZ= 0.0006 XZZ= 0.0003 YZZ= -0.0004 YYZ= 0.0005 XYZ= -0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4054 YYYY= -164.3790 ZZZZ= -56.7001 XXXY= 0.1431 XXXZ= 0.0176 YYYX= -3.2402 YYYZ= 0.0003 ZZZX= 0.0022 ZZZY= -0.0001 XXYY= -168.3110 XXZZ= -184.6196 YYZZ= -37.7092 XXYZ= -0.0002 YYXZ= 0.0029 ZZXY= -0.1448 N-N= 2.171851149009D+02 E-N=-9.725163110722D+02 KE= 2.312755213987D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|AAC211|29-Oct-2013 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-4.37 96732658,0.5524414066,-1.3787114549|C,-3.4917122976,0.1494283376,-2.26 31673963|H,-5.2671020705,1.0748750642,-1.6815675872|H,-4.2696897751,0. 3856445557,-0.3249687749|H,-3.6693047492,0.3529267534,-3.3055318058|C, -2.2011629473,-0.5932276372,-1.9886904034|H,-1.3786215449,-0.008046179 7,-2.3911598846|H,-2.2204281098,-1.5272967648,-2.5438188616|C,-1.93268 46883,-0.890751931,-0.5071290373|H,-2.7553756972,-1.4756841061,-0.1046 039662|H,-1.9132462388,0.0433408922,0.0479417189|C,-0.6423204727,-1.63 37585486,-0.2325476081|C,0.2454162243,-2.0374418669,-1.1169370004|H,-0 .4645955266,-1.8368116906,0.8098798712|H,1.1328040339,-2.5598792899,-0 .8139591025|H,0.1354507354,-1.870888615,-2.170713937||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6890707|RMSD=2.953e-009|RMSF=8.070e-006|Dip ole=0.0000683,0.0001933,0.0000011|Quadrupole=-0.2998596,-1.8925614,2.1 92421,-1.2552842,-0.317315,-0.3074876|PG=C01 [X(C6H10)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 12:09:42 2013.