Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5264. 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 20-Jan-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\Anti2 optimisa tion\anti2 optimisation redone.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 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; ------------------------- anti2 optimisation redone ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95606 -0.21907 0.14665 H 2.97482 -1.29355 0.15292 H 3.87267 0.27433 0.40837 C 1.87017 0.45429 -0.16916 H 1.89033 1.53103 -0.16487 C 0.54392 -0.16943 -0.52776 H 0.20985 0.19891 -1.49266 H 0.6493 -1.24636 -0.60372 C -0.54392 0.16943 0.52776 H -0.6493 1.24636 0.60372 H -0.20985 -0.19891 1.49266 C -1.87017 -0.45429 0.16916 H -1.89033 -1.53103 0.16487 C -2.95606 0.21907 -0.14665 H -2.97482 1.29355 -0.15292 H -3.87267 -0.27433 -0.40837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5088 estimate D2E/DX2 ! ! R6 R(6,7) 1.0855 estimate D2E/DX2 ! ! R7 R(6,8) 1.0847 estimate D2E/DX2 ! ! R8 R(6,9) 1.5532 estimate D2E/DX2 ! ! R9 R(9,10) 1.0847 estimate D2E/DX2 ! ! R10 R(9,11) 1.0855 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3127 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8246 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8623 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6774 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8019 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5122 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9689 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9779 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3427 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7302 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3307 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4042 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4042 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3307 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3427 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7302 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9779 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9689 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5122 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8019 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6774 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8246 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8623 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3127 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9567 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.1545 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.2 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.0888 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2923 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.8122 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6261 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.7775 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2576 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3042 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2281 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.955 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8169 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.955 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8169 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2281 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3042 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6261 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2576 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.8122 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.7775 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2923 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1545 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0888 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9567 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956062 -0.219074 0.146646 2 1 0 2.974818 -1.293553 0.152920 3 1 0 3.872670 0.274326 0.408370 4 6 0 1.870168 0.454291 -0.169159 5 1 0 1.890325 1.531032 -0.164871 6 6 0 0.543920 -0.169428 -0.527757 7 1 0 0.209849 0.198909 -1.492656 8 1 0 0.649299 -1.246365 -0.603717 9 6 0 -0.543920 0.169428 0.527757 10 1 0 -0.649299 1.246365 0.603717 11 1 0 -0.209849 -0.198909 1.492656 12 6 0 -1.870168 -0.454291 0.169159 13 1 0 -1.890325 -1.531032 0.164871 14 6 0 -2.956062 0.219074 -0.146646 15 1 0 -2.974818 1.293553 -0.152920 16 1 0 -3.872670 -0.274326 -0.408370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073365 1.824729 0.000000 4 C 1.316176 2.092593 2.091875 0.000000 5 H 2.072609 3.042268 2.416114 1.076938 0.000000 6 C 2.505137 2.763375 3.486234 1.508825 2.199103 7 H 3.225478 3.546888 4.127450 2.138580 2.522214 8 H 2.634298 2.445969 3.704989 2.138128 3.073543 9 C 3.542041 3.829143 4.419448 2.528766 2.873891 10 H 3.918552 4.448441 4.629387 2.751805 2.668605 11 H 3.440224 3.624257 4.250481 2.741308 3.186036 12 C 4.832011 4.917165 5.793815 3.863948 4.265488 13 H 5.020860 4.870950 6.044065 4.265488 4.876298 14 C 5.935588 6.128060 6.851472 4.832011 5.020860 15 H 6.128060 6.494985 6.945643 4.917165 4.870950 16 H 6.851472 6.945643 7.807584 5.793815 6.044065 6 7 8 9 10 6 C 0.000000 7 H 1.085498 0.000000 8 H 1.084743 1.752754 0.000000 9 C 1.553167 2.156642 2.169902 0.000000 10 H 2.169902 2.496013 3.059078 1.084743 0.000000 11 H 2.156642 3.040805 2.496013 1.085498 1.752754 12 C 2.528766 2.741308 2.751805 1.508825 2.138128 13 H 2.873891 3.186036 2.668605 2.199103 3.073543 14 C 3.542041 3.440224 3.918552 2.505137 2.634298 15 H 3.829143 3.624257 4.448441 2.763375 2.445969 16 H 4.419448 4.250481 4.629387 3.486234 3.704989 11 12 13 14 15 11 H 0.000000 12 C 2.138580 0.000000 13 H 2.522214 1.076938 0.000000 14 C 3.225478 1.316176 2.072609 0.000000 15 H 3.546888 2.092593 3.042268 1.074661 0.000000 16 H 4.127450 2.091875 2.416114 1.073365 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956062 -0.219074 0.146646 2 1 0 2.974818 -1.293553 0.152920 3 1 0 3.872670 0.274326 0.408370 4 6 0 1.870168 0.454291 -0.169159 5 1 0 1.890325 1.531032 -0.164871 6 6 0 0.543920 -0.169428 -0.527757 7 1 0 0.209849 0.198909 -1.492656 8 1 0 0.649299 -1.246365 -0.603717 9 6 0 -0.543920 0.169428 0.527757 10 1 0 -0.649299 1.246365 0.603717 11 1 0 -0.209849 -0.198909 1.492656 12 6 0 -1.870168 -0.454291 0.169159 13 1 0 -1.890325 -1.531032 0.164871 14 6 0 -2.956062 0.219074 -0.146646 15 1 0 -2.974818 1.293553 -0.152920 16 1 0 -3.872670 -0.274326 -0.408370 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982989 1.3639930 1.3467953 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951751158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535162 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195600 0.399803 0.396011 0.544538 -0.040978 -0.080130 2 H 0.399803 0.469523 -0.021665 -0.054800 0.002309 -0.001949 3 H 0.396011 -0.021665 0.466157 -0.051146 -0.002115 0.002628 4 C 0.544538 -0.054800 -0.051146 5.268918 0.398249 0.273799 5 H -0.040978 0.002309 -0.002115 0.398249 0.459279 -0.040138 6 C -0.080130 -0.001949 0.002628 0.273799 -0.040138 5.462845 7 H 0.000956 0.000058 -0.000059 -0.045537 -0.000554 0.382627 8 H 0.001782 0.002262 0.000055 -0.049618 0.002210 0.391660 9 C 0.000756 0.000056 -0.000070 -0.082152 -0.000138 0.234723 10 H 0.000182 0.000003 0.000000 -0.000101 0.001402 -0.043475 11 H 0.000921 0.000062 -0.000010 0.000962 0.000209 -0.049128 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082152 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000756 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000956 0.001782 0.000756 0.000182 0.000921 -0.000055 2 H 0.000058 0.002262 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045537 -0.049618 -0.082152 -0.000101 0.000962 0.004458 5 H -0.000554 0.002210 -0.000138 0.001402 0.000209 -0.000032 6 C 0.382627 0.391660 0.234723 -0.043475 -0.049128 -0.082152 7 H 0.501005 -0.022558 -0.049128 -0.001042 0.003368 0.000962 8 H -0.022558 0.499209 -0.043475 0.002810 -0.001042 -0.000101 9 C -0.049128 -0.043475 5.462845 0.391660 0.382627 0.273799 10 H -0.001042 0.002810 0.391660 0.499209 -0.022558 -0.049618 11 H 0.003368 -0.001042 0.382627 -0.022558 0.501005 -0.045537 12 C 0.000962 -0.000101 0.273799 -0.049618 -0.045537 5.268918 13 H 0.000209 0.001402 -0.040138 0.002210 -0.000554 0.398249 14 C 0.000921 0.000182 -0.080130 0.001782 0.000956 0.544538 15 H 0.000062 0.000003 -0.001949 0.002262 0.000058 -0.054800 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051146 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000756 0.000056 -0.000070 7 H 0.000209 0.000921 0.000062 -0.000010 8 H 0.001402 0.000182 0.000003 0.000000 9 C -0.040138 -0.080130 -0.001949 0.002628 10 H 0.002210 0.001782 0.002262 0.000055 11 H -0.000554 0.000956 0.000058 -0.000059 12 C 0.398249 0.544538 -0.054800 -0.051146 13 H 0.459279 -0.040978 0.002309 -0.002115 14 C -0.040978 5.195600 0.399803 0.396011 15 H 0.002309 0.399803 0.469523 -0.021665 16 H -0.002115 0.396011 -0.021665 0.466157 Mulliken charges: 1 1 C -0.419389 2 H 0.204340 3 H 0.210213 4 C -0.207483 5 H 0.220296 6 C -0.451916 7 H 0.228722 8 H 0.215218 9 C -0.451916 10 H 0.215218 11 H 0.228722 12 C -0.207483 13 H 0.220296 14 C -0.419389 15 H 0.204340 16 H 0.210213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004837 4 C 0.012812 6 C -0.007975 9 C -0.007975 12 C 0.012812 14 C -0.004837 Electronic spatial extent (au): = 910.1984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= -0.0384 XZ= 1.6263 YZ= -0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= -0.0384 XZ= 1.6263 YZ= -0.2346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0617 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= 3.8764 XXXZ= 36.2286 YYYX= -1.7138 YYYZ= -0.1118 ZZZX= 1.0237 ZZZY= -1.3293 XXYY= -183.1788 XXZZ= -217.8677 YYZZ= -33.4110 XXYZ= 1.2676 YYXZ= 0.6122 ZZXY= -0.2016 N-N= 2.130951751158D+02 E-N=-9.643652992307D+02 KE= 2.312827041405D+02 Symmetry AG KE= 1.171594910017D+02 Symmetry AU KE= 1.141232131389D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002124 0.000032477 -0.000085584 2 1 -0.000010029 0.000008034 0.000036852 3 1 0.000011162 -0.000005938 0.000011686 4 6 0.000037449 -0.000047291 0.000091157 5 1 -0.000006020 -0.000006204 -0.000004081 6 6 -0.000094743 0.000083058 0.000059774 7 1 -0.000022952 -0.000020019 -0.000044297 8 1 -0.000002549 0.000000484 -0.000006283 9 6 0.000094743 -0.000083058 -0.000059774 10 1 0.000002549 -0.000000484 0.000006283 11 1 0.000022952 0.000020019 0.000044297 12 6 -0.000037449 0.000047291 -0.000091157 13 1 0.000006020 0.000006204 0.000004081 14 6 -0.000002124 -0.000032477 0.000085584 15 1 0.000010029 -0.000008034 -0.000036852 16 1 -0.000011162 0.000005938 -0.000011686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094743 RMS 0.000043121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109903 RMS 0.000021756 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62894 0.62894 RFO step: Lambda=-3.32239025D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026173 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.97D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 -0.00001 0.00000 -0.00002 -0.00002 2.03079 R2 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 R3 2.48721 -0.00002 0.00000 -0.00004 -0.00004 2.48717 R4 2.03512 -0.00001 0.00000 -0.00002 -0.00002 2.03510 R5 2.85127 0.00003 0.00000 0.00011 0.00011 2.85138 R6 2.05129 0.00004 0.00000 0.00011 0.00011 2.05141 R7 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R8 2.93506 -0.00011 0.00000 -0.00040 -0.00040 2.93466 R9 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R10 2.05129 0.00004 0.00000 0.00011 0.00011 2.05141 R11 2.85127 0.00003 0.00000 0.00011 0.00011 2.85138 R12 2.03512 -0.00001 0.00000 -0.00002 -0.00002 2.03510 R13 2.48721 -0.00002 0.00000 -0.00004 -0.00004 2.48717 R14 2.03081 -0.00001 0.00000 -0.00002 -0.00002 2.03079 R15 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 A1 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.02999 A2 2.12624 -0.00001 0.00000 -0.00004 -0.00004 2.12620 A3 2.12690 0.00002 0.00000 0.00010 0.00010 2.12699 A4 2.08876 -0.00001 0.00000 -0.00003 -0.00003 2.08874 A5 2.17820 0.00003 0.00000 0.00016 0.00016 2.17836 A6 2.01607 -0.00002 0.00000 -0.00011 -0.00011 2.01595 A7 1.91932 0.00002 0.00000 0.00031 0.00031 1.91963 A8 1.91948 0.00000 0.00000 -0.00012 -0.00012 1.91936 A9 1.94330 -0.00001 0.00000 -0.00001 -0.00001 1.94328 A10 1.88025 -0.00001 0.00000 -0.00020 -0.00020 1.88005 A11 1.89073 0.00001 0.00000 0.00014 0.00014 1.89087 A12 1.90946 0.00000 0.00000 -0.00012 -0.00012 1.90934 A13 1.90946 0.00000 0.00000 -0.00012 -0.00012 1.90934 A14 1.89073 0.00001 0.00000 0.00014 0.00014 1.89087 A15 1.94330 -0.00001 0.00000 -0.00001 -0.00001 1.94328 A16 1.88025 -0.00001 0.00000 -0.00020 -0.00020 1.88005 A17 1.91948 0.00000 0.00000 -0.00012 -0.00012 1.91936 A18 1.91932 0.00002 0.00000 0.00031 0.00031 1.91963 A19 2.01607 -0.00002 0.00000 -0.00011 -0.00011 2.01595 A20 2.17820 0.00003 0.00000 0.00016 0.00016 2.17836 A21 2.08876 -0.00001 0.00000 -0.00003 -0.00003 2.08874 A22 2.12624 -0.00001 0.00000 -0.00004 -0.00004 2.12620 A23 2.12690 0.00002 0.00000 0.00010 0.00010 2.12699 A24 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.02999 D1 -3.14084 -0.00003 0.00000 -0.00067 -0.00067 -3.14151 D2 0.02015 -0.00004 0.00000 -0.00139 -0.00139 0.01876 D3 -0.00349 0.00001 0.00000 0.00058 0.00058 -0.00291 D4 -3.12569 0.00000 0.00000 -0.00014 -0.00014 -3.12583 D5 -2.18676 0.00001 0.00000 0.00049 0.00049 -2.18627 D6 -0.11889 0.00001 0.00000 0.00036 0.00036 -0.11853 D7 2.00060 0.00000 0.00000 0.00012 0.00012 2.00072 D8 0.97350 0.00000 0.00000 -0.00021 -0.00021 0.97329 D9 3.04137 0.00000 0.00000 -0.00034 -0.00034 3.04103 D10 -1.12232 -0.00001 0.00000 -0.00058 -0.00058 -1.12290 D11 1.01627 0.00001 0.00000 0.00024 0.00024 1.01651 D12 -1.02896 0.00002 0.00000 0.00047 0.00047 -1.02849 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09636 -0.00001 0.00000 -0.00023 -0.00023 -1.09659 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02896 -0.00002 0.00000 -0.00047 -0.00047 1.02849 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09636 0.00001 0.00000 0.00023 0.00023 1.09659 D19 -1.01627 -0.00001 0.00000 -0.00024 -0.00024 -1.01651 D20 1.12232 0.00001 0.00000 0.00058 0.00058 1.12290 D21 -2.00060 0.00000 0.00000 -0.00012 -0.00012 -2.00072 D22 -3.04137 0.00000 0.00000 0.00034 0.00034 -3.04103 D23 0.11889 -0.00001 0.00000 -0.00036 -0.00036 0.11853 D24 -0.97350 0.00000 0.00000 0.00021 0.00021 -0.97329 D25 2.18676 -0.00001 0.00000 -0.00049 -0.00049 2.18627 D26 -0.02015 0.00004 0.00000 0.00139 0.00139 -0.01876 D27 3.12569 0.00000 0.00000 0.00014 0.00014 3.12583 D28 3.14084 0.00003 0.00000 0.00067 0.00067 3.14151 D29 0.00349 -0.00001 0.00000 -0.00058 -0.00058 0.00291 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.661248D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0847 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0847 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3127 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8246 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8623 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6774 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8019 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5122 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9689 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9779 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3427 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7302 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3307 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4042 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4042 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3307 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3427 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7302 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9779 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9689 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5122 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8019 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8246 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3127 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9567 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1545 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.0888 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2923 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.8122 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6261 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.7775 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2576 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3042 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2281 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.955 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8169 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.955 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8169 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2281 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3042 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6261 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2576 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.8122 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.7775 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2923 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1545 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0888 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9567 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956062 -0.219074 0.146646 2 1 0 2.974818 -1.293553 0.152920 3 1 0 3.872670 0.274326 0.408370 4 6 0 1.870168 0.454291 -0.169159 5 1 0 1.890325 1.531032 -0.164871 6 6 0 0.543920 -0.169428 -0.527757 7 1 0 0.209849 0.198909 -1.492656 8 1 0 0.649299 -1.246365 -0.603717 9 6 0 -0.543920 0.169428 0.527757 10 1 0 -0.649299 1.246365 0.603717 11 1 0 -0.209849 -0.198909 1.492656 12 6 0 -1.870168 -0.454291 0.169159 13 1 0 -1.890325 -1.531032 0.164871 14 6 0 -2.956062 0.219074 -0.146646 15 1 0 -2.974818 1.293553 -0.152920 16 1 0 -3.872670 -0.274326 -0.408370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073365 1.824729 0.000000 4 C 1.316176 2.092593 2.091875 0.000000 5 H 2.072609 3.042268 2.416114 1.076938 0.000000 6 C 2.505137 2.763375 3.486234 1.508825 2.199103 7 H 3.225478 3.546888 4.127450 2.138580 2.522214 8 H 2.634298 2.445969 3.704989 2.138128 3.073543 9 C 3.542041 3.829143 4.419448 2.528766 2.873891 10 H 3.918552 4.448441 4.629387 2.751805 2.668605 11 H 3.440224 3.624257 4.250481 2.741308 3.186036 12 C 4.832011 4.917165 5.793815 3.863948 4.265488 13 H 5.020860 4.870950 6.044065 4.265488 4.876298 14 C 5.935588 6.128060 6.851472 4.832011 5.020860 15 H 6.128060 6.494985 6.945643 4.917165 4.870950 16 H 6.851472 6.945643 7.807584 5.793815 6.044065 6 7 8 9 10 6 C 0.000000 7 H 1.085498 0.000000 8 H 1.084743 1.752754 0.000000 9 C 1.553167 2.156642 2.169902 0.000000 10 H 2.169902 2.496013 3.059078 1.084743 0.000000 11 H 2.156642 3.040805 2.496013 1.085498 1.752754 12 C 2.528766 2.741308 2.751805 1.508825 2.138128 13 H 2.873891 3.186036 2.668605 2.199103 3.073543 14 C 3.542041 3.440224 3.918552 2.505137 2.634298 15 H 3.829143 3.624257 4.448441 2.763375 2.445969 16 H 4.419448 4.250481 4.629387 3.486234 3.704989 11 12 13 14 15 11 H 0.000000 12 C 2.138580 0.000000 13 H 2.522214 1.076938 0.000000 14 C 3.225478 1.316176 2.072609 0.000000 15 H 3.546888 2.092593 3.042268 1.074661 0.000000 16 H 4.127450 2.091875 2.416114 1.073365 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956062 -0.219074 0.146646 2 1 0 2.974818 -1.293553 0.152920 3 1 0 3.872670 0.274326 0.408370 4 6 0 1.870168 0.454291 -0.169159 5 1 0 1.890325 1.531032 -0.164871 6 6 0 0.543920 -0.169428 -0.527757 7 1 0 0.209849 0.198909 -1.492656 8 1 0 0.649299 -1.246365 -0.603717 9 6 0 -0.543920 0.169428 0.527757 10 1 0 -0.649299 1.246365 0.603717 11 1 0 -0.209849 -0.198909 1.492656 12 6 0 -1.870168 -0.454291 0.169159 13 1 0 -1.890325 -1.531032 0.164871 14 6 0 -2.956062 0.219074 -0.146646 15 1 0 -2.974818 1.293553 -0.152920 16 1 0 -3.872670 -0.274326 -0.408370 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982989 1.3639930 1.3467953 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|PM3412|20-Jan-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||anti2 op timisation redone||0,1|C,2.95606197,-0.21907429,0.14664627|H,2.9748178 8,-1.29355329,0.15291998|H,3.87266998,0.27432556,0.40836951|C,1.870168 06,0.45429089,-0.16915865|H,1.89032515,1.53103189,-0.16487135|C,0.5439 2004,-0.1694279,-0.52775697|H,0.20984918,0.1989094,-1.4926559|H,0.6492 9896,-1.24636489,-0.60371725|C,-0.54392004,0.1694279,0.52775697|H,-0.6 4929896,1.24636489,0.60371725|H,-0.20984918,-0.1989094,1.4926559|C,-1. 87016806,-0.45429089,0.16915865|H,-1.89032515,-1.53103189,0.16487135|C ,-2.95606197,0.21907429,-0.14664627|H,-2.97481788,1.29355329,-0.152919 98|H,-3.87266998,-0.27432556,-0.40836951||Version=EM64W-G09RevD.01|Sta te=1-AG|HF=-231.6925352|RMSD=4.108e-009|RMSF=4.312e-005|Dipole=0.,0.,0 .|Quadrupole=0.1201216,2.133576,-2.2536976,-0.0285861,1.2090835,-0.174 4019|PG=CI [X(C6H10)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 14:35:22 2015.