Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5516. 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 05-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\anti_4.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; --------- optianti4 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.76474 -0.57835 -0.0366 H -3.77337 -0.226 -0.09501 H -2.54642 -1.60904 -0.22348 H -1.98209 1.31147 0.46095 C -1.76377 0.28079 0.27407 C -0.3121 -0.22634 0.35815 C 0.65217 0.91148 -0.02545 C 2.10384 0.40436 0.05862 C 2.38035 -0.90105 -0.17807 H 3.38898 -1.2534 -0.11965 H 1.59003 -1.57938 -0.42336 H 2.89415 1.08269 0.30391 H 0.44421 1.23369 -1.02437 H 0.52147 1.7322 0.64853 H -0.10414 -0.54854 1.35706 H -0.18141 -1.04705 -0.31583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(5,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,15) 1.07 estimate D2E/DX2 ! ! R8 R(6,16) 1.07 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,13) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.07 estimate D2E/DX2 ! ! R12 R(8,9) 1.3552 estimate D2E/DX2 ! ! R13 R(8,12) 1.07 estimate D2E/DX2 ! ! R14 R(9,10) 1.07 estimate D2E/DX2 ! ! R15 R(9,11) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,5,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,5,6) 120.0 estimate D2E/DX2 ! ! A6 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A7 A(5,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(5,6,15) 109.4712 estimate D2E/DX2 ! ! A9 A(5,6,16) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,15) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,16) 109.4712 estimate D2E/DX2 ! ! A12 A(15,6,16) 109.4712 estimate D2E/DX2 ! ! A13 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,13) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,14) 109.4712 estimate D2E/DX2 ! ! A16 A(8,7,13) 109.4712 estimate D2E/DX2 ! ! A17 A(8,7,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,7,14) 109.4712 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(7,8,12) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,12) 120.0 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A23 A(8,9,11) 120.0 estimate D2E/DX2 ! ! A24 A(10,9,11) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,5,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,5,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,5,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,5,6,15) -90.0 estimate D2E/DX2 ! ! D7 D(1,5,6,16) 30.0 estimate D2E/DX2 ! ! D8 D(4,5,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(4,5,6,15) 90.0 estimate D2E/DX2 ! ! D10 D(4,5,6,16) -150.0 estimate D2E/DX2 ! ! D11 D(5,6,7,8) 180.0 estimate D2E/DX2 ! ! D12 D(5,6,7,13) -60.0 estimate D2E/DX2 ! ! D13 D(5,6,7,14) 60.0 estimate D2E/DX2 ! ! D14 D(15,6,7,8) 60.0 estimate D2E/DX2 ! ! D15 D(15,6,7,13) 180.0 estimate D2E/DX2 ! ! D16 D(15,6,7,14) -60.0 estimate D2E/DX2 ! ! D17 D(16,6,7,8) -60.0 estimate D2E/DX2 ! ! D18 D(16,6,7,13) 60.0 estimate D2E/DX2 ! ! D19 D(16,6,7,14) 180.0 estimate D2E/DX2 ! ! D20 D(6,7,8,9) 30.0 estimate D2E/DX2 ! ! D21 D(6,7,8,12) -150.0 estimate D2E/DX2 ! ! D22 D(13,7,8,9) -90.0 estimate D2E/DX2 ! ! D23 D(13,7,8,12) 90.0 estimate D2E/DX2 ! ! D24 D(14,7,8,9) 150.0 estimate D2E/DX2 ! ! D25 D(14,7,8,12) -30.0 estimate D2E/DX2 ! ! D26 D(7,8,9,10) -179.9999 estimate D2E/DX2 ! ! D27 D(7,8,9,11) 0.0001 estimate D2E/DX2 ! ! D28 D(12,8,9,10) 0.0001 estimate D2E/DX2 ! ! D29 D(12,8,9,11) -179.9999 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 -2.764740 -0.578352 -0.036598 2 1 0 -3.773370 -0.225999 -0.095012 3 1 0 -2.546423 -1.609038 -0.223476 4 1 0 -1.982091 1.311473 0.460951 5 6 0 -1.763774 0.280786 0.274074 6 6 0 -0.312100 -0.226339 0.358146 7 6 0 0.652167 0.911484 -0.025452 8 6 0 2.103841 0.404360 0.058621 9 6 0 2.380348 -0.901048 -0.178068 10 1 0 3.388978 -1.253401 -0.119653 11 1 0 1.590034 -1.579381 -0.423360 12 1 0 2.894154 1.082693 0.303912 13 1 0 0.444209 1.233688 -1.024370 14 1 0 0.521473 1.732199 0.648527 15 1 0 -0.104142 -0.548543 1.357065 16 1 0 -0.181406 -1.047053 -0.315832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 H 2.105120 2.425200 3.052261 0.000000 5 C 1.355200 2.105120 2.105120 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 2.272510 1.540000 7 C 3.727598 4.569911 4.077159 2.708485 2.514809 8 C 4.967682 5.912914 5.075263 4.204707 3.875582 9 C 5.157138 6.191190 4.977588 4.932997 4.333003 10 H 6.191190 7.235703 5.946952 5.980306 5.390696 11 H 4.485053 5.541260 4.141390 4.679650 3.898034 12 H 5.907461 6.806445 6.092900 4.884134 4.726546 13 H 3.815302 4.558767 4.203142 2.845902 2.732978 14 H 4.075197 4.778395 4.619116 2.545589 2.732978 15 H 3.003658 3.959267 3.096368 2.790944 2.148263 16 H 2.640315 3.691218 2.432624 3.067328 2.148263 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 C 2.514809 1.540000 0.000000 9 C 2.827019 2.509019 1.355200 0.000000 10 H 3.870547 3.490808 2.105120 1.070000 0.000000 11 H 2.461624 2.691159 2.105120 1.070000 1.853294 12 H 3.463607 2.272510 1.070000 2.105120 2.425200 13 H 2.148263 1.070000 2.148263 3.003658 3.959267 14 H 2.148263 1.070000 2.148263 3.327561 4.210284 15 H 1.070000 2.148263 2.732978 2.941697 3.857384 16 H 1.070000 2.148263 2.732978 2.569607 3.581719 11 12 13 14 15 11 H 0.000000 12 H 3.052261 0.000000 13 H 3.096367 2.790944 0.000000 14 H 3.641061 2.483995 1.747303 0.000000 15 H 2.665103 3.572092 3.024610 2.468846 0.000000 16 H 1.852819 3.791962 2.468846 3.024610 1.747303 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 2.815414 0.501767 -0.137795 2 1 0 3.813678 0.140270 -0.270798 3 1 0 2.614248 1.551093 -0.195654 4 1 0 2.007024 -1.418722 0.161798 5 6 0 1.805857 -0.369396 0.103939 6 6 0 0.369104 0.150889 0.295363 7 6 0 -0.631633 -0.916169 -0.185793 8 6 0 -2.068387 -0.395883 0.005631 9 6 0 -2.323172 0.933132 -0.067649 10 1 0 -3.321436 1.294629 0.065354 11 1 0 -1.526075 1.620960 -0.258512 12 1 0 -2.865484 -1.083712 0.196492 13 1 0 -0.462157 -1.122656 -1.221911 14 1 0 -0.498164 -1.812576 0.383012 15 1 0 0.199628 0.357376 1.331481 16 1 0 0.235635 1.047297 -0.273442 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3617414 1.6285621 1.4529472 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 215.3561397287 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= 8.12D-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=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. Keep R1 ints in memory in canonical form, NReq=4722648. 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) = -231.676245363 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17837 -11.17684 -11.16662 -11.16483 -11.15942 Alpha occ. eigenvalues -- -11.15938 -1.09753 -1.04007 -0.96518 -0.87011 Alpha occ. eigenvalues -- -0.76562 -0.74681 -0.65289 -0.64340 -0.60508 Alpha occ. eigenvalues -- -0.58615 -0.55444 -0.52287 -0.50696 -0.48367 Alpha occ. eigenvalues -- -0.45820 -0.35381 -0.35253 Alpha virt. eigenvalues -- 0.17755 0.18248 0.28206 0.28798 0.30183 Alpha virt. eigenvalues -- 0.32502 0.33648 0.34346 0.36789 0.38164 Alpha virt. eigenvalues -- 0.39602 0.43018 0.43589 0.49323 0.53074 Alpha virt. eigenvalues -- 0.57775 0.58397 0.89457 0.90030 0.94079 Alpha virt. eigenvalues -- 0.96793 0.98405 0.99378 1.01581 1.05699 Alpha virt. eigenvalues -- 1.08613 1.09675 1.10087 1.10208 1.13050 Alpha virt. eigenvalues -- 1.20055 1.22870 1.27067 1.32608 1.33645 Alpha virt. eigenvalues -- 1.37586 1.38703 1.40435 1.40699 1.44927 Alpha virt. eigenvalues -- 1.46175 1.49151 1.61728 1.65024 1.69304 Alpha virt. eigenvalues -- 1.74980 1.80050 2.02140 2.04242 2.17766 Alpha virt. eigenvalues -- 2.59994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213097 0.393539 0.400207 -0.038837 0.540816 -0.085174 2 H 0.393539 0.465518 -0.019014 -0.001299 -0.051050 0.002684 3 H 0.400207 -0.019014 0.464062 0.001989 -0.054140 -0.001527 4 H -0.038837 -0.001299 0.001989 0.447660 0.398150 -0.032511 5 C 0.540816 -0.051050 -0.054140 0.398150 5.282018 0.272978 6 C -0.085174 0.002684 -0.001527 -0.032511 0.272978 5.455602 7 C 0.003020 -0.000074 0.000019 -0.002372 -0.080681 0.245633 8 C -0.000078 0.000000 0.000000 0.000019 0.004778 -0.076445 9 C -0.000002 0.000000 -0.000002 -0.000005 0.000239 -0.015879 10 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000206 11 H -0.000015 0.000000 -0.000001 -0.000002 0.000127 -0.001484 12 H 0.000000 0.000000 0.000000 -0.000001 -0.000029 0.002041 13 H 0.000115 -0.000003 0.000008 0.000510 0.001235 -0.045344 14 H 0.000077 0.000000 0.000001 0.001590 -0.002211 -0.043204 15 H -0.001390 -0.000057 0.000269 0.001033 -0.043892 0.383802 16 H 0.000597 0.000054 0.001609 0.001719 -0.047217 0.391769 7 8 9 10 11 12 1 C 0.003020 -0.000078 -0.000002 0.000000 -0.000015 0.000000 2 H -0.000074 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000019 0.000000 -0.000002 0.000000 -0.000001 0.000000 4 H -0.002372 0.000019 -0.000005 0.000000 -0.000002 -0.000001 5 C -0.080681 0.004778 0.000239 -0.000001 0.000127 -0.000029 6 C 0.245633 -0.076445 -0.015879 0.000206 -0.001484 0.002041 7 C 5.450774 0.275070 -0.084850 0.002516 -0.001725 -0.031009 8 C 0.275070 5.278377 0.533238 -0.048936 -0.054195 0.402341 9 C -0.084850 0.533238 5.243623 0.394601 0.399570 -0.039961 10 H 0.002516 -0.048936 0.394601 0.459017 -0.018608 -0.001482 11 H -0.001725 -0.054195 0.399570 -0.018608 0.461821 0.001874 12 H -0.031009 0.402341 -0.039961 -0.001482 0.001874 0.442808 13 H 0.382919 -0.042273 -0.000711 -0.000065 0.000158 0.000663 14 H 0.387801 -0.045000 0.002799 -0.000041 0.000043 -0.001683 15 H -0.047112 0.000536 0.001930 -0.000050 -0.000320 0.000006 16 H -0.043397 -0.002129 -0.002806 0.000034 0.002135 -0.000009 13 14 15 16 1 C 0.000115 0.000077 -0.001390 0.000597 2 H -0.000003 0.000000 -0.000057 0.000054 3 H 0.000008 0.000001 0.000269 0.001609 4 H 0.000510 0.001590 0.001033 0.001719 5 C 0.001235 -0.002211 -0.043892 -0.047217 6 C -0.045344 -0.043204 0.383802 0.391769 7 C 0.382919 0.387801 -0.047112 -0.043397 8 C -0.042273 -0.045000 0.000536 -0.002129 9 C -0.000711 0.002799 0.001930 -0.002806 10 H -0.000065 -0.000041 -0.000050 0.000034 11 H 0.000158 0.000043 -0.000320 0.002135 12 H 0.000663 -0.001683 0.000006 -0.000009 13 H 0.487066 -0.024714 0.003203 -0.001703 14 H -0.024714 0.505426 -0.001900 0.003123 15 H 0.003203 -0.001900 0.485281 -0.022736 16 H -0.001703 0.003123 -0.022736 0.489771 Mulliken charges: 1 1 C -0.425973 2 H 0.209701 3 H 0.206520 4 H 0.222356 5 C -0.221119 6 C -0.453147 7 C -0.456533 8 C -0.225304 9 C -0.431784 10 H 0.212809 11 H 0.210621 12 H 0.224441 13 H 0.238935 14 H 0.217894 15 H 0.241396 16 H 0.229185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009752 5 C 0.001237 6 C 0.017435 7 C 0.000296 8 C -0.000862 9 C -0.008354 Electronic spatial extent (au): = 836.7663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1241 Y= -0.3025 Z= 0.0424 Tot= 0.3297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5785 YY= -36.2312 ZZ= -42.2352 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4365 YY= 2.7837 ZZ= -3.2202 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8543 YYY= 0.4378 ZZZ= 0.5592 XYY= 0.3133 XXY= -1.8979 XXZ= 0.2078 XZZ= -0.4036 YZZ= -1.2341 YYZ= -0.1640 XYZ= -0.1906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.3390 YYYY= -169.1530 ZZZZ= -62.8023 XXXY= -4.5178 XXXZ= -19.2149 YYYX= 0.7908 YYYZ= -3.7662 ZZZX= -0.0727 ZZZY= 1.2597 XXYY= -170.5602 XXZZ= -188.1967 YYZZ= -41.2484 XXYZ= -2.4308 YYXZ= -1.0021 ZZXY= 1.3280 N-N= 2.153561397287D+02 E-N=-9.687875155907D+02 KE= 2.311442892999D+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 0.034227290 0.040557935 0.012265012 2 1 -0.003773116 -0.004414915 -0.000859331 3 1 -0.004130905 -0.002775479 -0.001720730 4 1 0.002804452 0.003190409 0.002187346 5 6 -0.025424581 -0.052758802 -0.014003104 6 6 -0.023252408 0.031577390 -0.004664925 7 6 0.023494569 -0.019076693 0.009565070 8 6 -0.006001877 -0.047864767 -0.013000744 9 6 -0.001067780 0.051123741 0.009903725 10 1 0.000377935 -0.004831612 -0.001450626 11 1 0.008858223 -0.005008959 -0.000434080 12 1 0.000312264 0.003752703 -0.000096052 13 1 -0.002663101 0.006136964 -0.009138375 14 1 -0.002006734 0.009061504 0.004599331 15 1 0.003789160 -0.003539168 0.008777163 16 1 -0.005543391 -0.005130252 -0.001929680 ------------------------------------------------------------------- Cartesian Forces: Max 0.052758802 RMS 0.017676246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042816445 RMS 0.011218100 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 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.81638231D-02 EMin= 2.36824132D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.21005452 RMS(Int)= 0.01241054 Iteration 2 RMS(Cart)= 0.01848522 RMS(Int)= 0.00061438 Iteration 3 RMS(Cart)= 0.00020118 RMS(Int)= 0.00060982 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00060982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00215 0.00000 0.00522 0.00522 2.02723 R2 2.02201 0.00213 0.00000 0.00518 0.00518 2.02718 R3 2.56096 -0.04282 0.00000 -0.07339 -0.07339 2.48756 R4 2.02201 0.00288 0.00000 0.00700 0.00700 2.02901 R5 2.91018 -0.00871 0.00000 -0.02704 -0.02704 2.88314 R6 2.91018 0.00840 0.00000 0.02606 0.02606 2.93624 R7 2.02201 0.01000 0.00000 0.02428 0.02428 2.04629 R8 2.02201 0.00447 0.00000 0.01087 0.01087 2.03287 R9 2.91018 0.00299 0.00000 0.00928 0.00928 2.91946 R10 2.02201 0.01090 0.00000 0.02647 0.02647 2.04848 R11 2.02201 0.01009 0.00000 0.02451 0.02451 2.04652 R12 2.56096 -0.03950 0.00000 -0.06771 -0.06771 2.49325 R13 2.02201 0.00259 0.00000 0.00629 0.00629 2.02829 R14 2.02201 0.00187 0.00000 0.00454 0.00454 2.02654 R15 2.02201 -0.00327 0.00000 -0.00794 -0.00794 2.01407 A1 2.09440 -0.00689 0.00000 -0.03560 -0.03560 2.05880 A2 2.09440 0.00411 0.00000 0.02123 0.02123 2.11562 A3 2.09440 0.00278 0.00000 0.01437 0.01437 2.10876 A4 2.09440 -0.00406 0.00000 -0.01130 -0.01130 2.08309 A5 2.09440 0.01548 0.00000 0.06066 0.06066 2.15505 A6 2.09440 -0.01142 0.00000 -0.04937 -0.04937 2.04502 A7 1.91063 0.00847 0.00000 0.03605 0.03601 1.94665 A8 1.91063 -0.00122 0.00000 -0.00228 -0.00241 1.90822 A9 1.91063 -0.00643 0.00000 -0.03714 -0.03763 1.87301 A10 1.91063 -0.00348 0.00000 -0.01177 -0.01175 1.89888 A11 1.91063 0.00214 0.00000 0.02290 0.02324 1.93387 A12 1.91063 0.00052 0.00000 -0.00776 -0.00798 1.90265 A13 1.91063 0.03520 0.00000 0.15096 0.15003 2.06066 A14 1.91063 -0.00801 0.00000 -0.01604 -0.01869 1.89194 A15 1.91063 -0.00992 0.00000 -0.04158 -0.04100 1.86963 A16 1.91063 -0.00909 0.00000 -0.01679 -0.01963 1.89101 A17 1.91063 -0.01121 0.00000 -0.04585 -0.04530 1.86533 A18 1.91063 0.00302 0.00000 -0.03070 -0.03270 1.87793 A19 2.09440 0.03660 0.00000 0.14347 0.14336 2.23775 A20 2.09440 -0.02092 0.00000 -0.08525 -0.08536 2.00903 A21 2.09440 -0.01569 0.00000 -0.05821 -0.05833 2.03607 A22 2.09440 -0.00019 0.00000 -0.00097 -0.00100 2.09339 A23 2.09440 0.00983 0.00000 0.05083 0.05080 2.14519 A24 2.09440 -0.00964 0.00000 -0.04986 -0.04989 2.04450 D1 0.00000 -0.00034 0.00000 -0.00520 -0.00516 -0.00516 D2 -3.14159 -0.00061 0.00000 -0.01158 -0.01161 3.12998 D3 3.14159 -0.00038 0.00000 -0.00583 -0.00579 3.13580 D4 0.00000 -0.00064 0.00000 -0.01221 -0.01224 -0.01225 D5 2.61799 0.00060 0.00000 -0.01403 -0.01434 2.60366 D6 -1.57080 0.00078 0.00000 -0.00776 -0.00790 -1.57870 D7 0.52360 -0.00327 0.00000 -0.04141 -0.04104 0.48256 D8 -0.52360 0.00034 0.00000 -0.02040 -0.02066 -0.54426 D9 1.57080 0.00052 0.00000 -0.01414 -0.01423 1.55657 D10 -2.61799 -0.00353 0.00000 -0.04778 -0.04736 -2.66536 D11 3.14159 -0.00106 0.00000 -0.03497 -0.03571 3.10588 D12 -1.04720 0.00446 0.00000 0.02709 0.02703 -1.02017 D13 1.04720 -0.00282 0.00000 -0.04580 -0.04556 1.00164 D14 1.04720 -0.00263 0.00000 -0.04705 -0.04762 0.99958 D15 3.14159 0.00290 0.00000 0.01501 0.01512 -3.12647 D16 -1.04720 -0.00438 0.00000 -0.05788 -0.05746 -1.10466 D17 -1.04720 -0.00244 0.00000 -0.04435 -0.04470 -1.09190 D18 1.04720 0.00309 0.00000 0.01771 0.01804 1.06524 D19 3.14159 -0.00419 0.00000 -0.05518 -0.05455 3.08705 D20 0.52360 0.00231 0.00000 0.04672 0.04733 0.57093 D21 -2.61799 0.00111 0.00000 0.01767 0.01844 -2.59956 D22 -1.57080 -0.00387 0.00000 -0.01580 -0.01588 -1.58667 D23 1.57080 -0.00507 0.00000 -0.04485 -0.04477 1.52602 D24 2.61799 0.00486 0.00000 0.06016 0.05940 2.67739 D25 -0.52360 0.00365 0.00000 0.03111 0.03050 -0.49310 D26 -3.14159 -0.00102 0.00000 -0.02190 -0.02201 3.11959 D27 0.00000 -0.00014 0.00000 -0.00630 -0.00641 -0.00641 D28 0.00000 0.00019 0.00000 0.00715 0.00727 0.00727 D29 -3.14159 0.00107 0.00000 0.02275 0.02286 -3.11873 Item Value Threshold Converged? Maximum Force 0.042816 0.000450 NO RMS Force 0.011218 0.000300 NO Maximum Displacement 0.926489 0.001800 NO RMS Displacement 0.216433 0.001200 NO Predicted change in Energy=-1.577507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900964 -0.445574 -0.018063 2 1 0 -3.878658 -0.005470 -0.053317 3 1 0 -2.812642 -1.492651 -0.233934 4 1 0 -1.954311 1.320902 0.486598 5 6 0 -1.839412 0.273581 0.279810 6 6 0 -0.428477 -0.301518 0.358957 7 6 0 0.640814 0.754471 -0.035728 8 6 0 2.128676 0.345210 0.038627 9 6 0 2.660395 -0.842331 -0.179907 10 1 0 3.722361 -0.974338 -0.110287 11 1 0 2.080311 -1.697236 -0.441761 12 1 0 2.808747 1.141238 0.274998 13 1 0 0.430385 1.094432 -1.043308 14 1 0 0.513872 1.600392 0.628451 15 1 0 -0.233284 -0.634439 1.370701 16 1 0 -0.390657 -1.149142 -0.302361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072763 0.000000 3 H 1.072739 1.838674 0.000000 4 H 2.066706 2.398725 3.028527 0.000000 5 C 1.316361 2.085035 2.081030 1.073706 0.000000 6 C 2.505212 3.487315 2.730303 2.230854 1.525693 7 C 3.739600 4.582952 4.124948 2.707090 2.546043 8 C 5.091741 6.018263 5.279075 4.221780 3.976055 9 C 5.577843 6.593602 5.511803 5.139973 4.658848 10 H 6.645038 7.662731 6.556691 6.152154 5.713387 11 H 5.153570 6.206632 4.901636 5.123396 4.446236 12 H 5.933351 6.792946 6.228675 4.771140 4.728449 13 H 3.810595 4.556064 4.226737 2.842301 2.752529 14 H 4.032997 4.726301 4.623453 2.488004 2.723954 15 H 3.013445 3.963859 3.156654 2.750805 2.143405 16 H 2.622494 3.679153 2.447180 3.027968 2.112334 6 7 8 9 10 6 C 0.000000 7 C 1.553793 0.000000 8 C 2.657047 1.544913 0.000000 9 C 3.181821 2.578619 1.319369 0.000000 10 H 4.231115 3.534158 2.074419 1.072401 0.000000 11 H 2.980469 2.871913 2.098737 1.065800 1.824496 12 H 3.545168 2.223977 1.073326 2.040463 2.336406 13 H 2.157004 1.084006 2.148513 3.077248 3.998430 14 H 2.139606 1.082973 2.128606 3.350806 4.179637 15 H 1.082849 2.161286 2.883225 3.289527 4.237451 16 H 1.075750 2.181460 2.948965 3.068883 4.121209 11 12 13 14 15 11 H 0.000000 12 H 3.016836 0.000000 13 H 3.298109 2.719692 0.000000 14 H 3.804397 2.366897 1.748640 0.000000 15 H 3.125265 3.688841 3.042513 2.470556 0.000000 16 H 2.534861 3.976854 2.501346 3.040480 1.757504 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 2.933245 0.437808 -0.152062 2 1 0 3.911553 0.014543 -0.272813 3 1 0 2.830395 1.501510 -0.245489 4 1 0 2.017258 -1.383772 0.185712 5 6 0 1.888195 -0.321118 0.102320 6 6 0 0.477816 0.226892 0.297904 7 6 0 -0.599263 -0.789207 -0.172965 8 6 0 -2.085685 -0.406238 0.002083 9 6 0 -2.632560 0.792757 -0.061745 10 1 0 -3.691893 0.905159 0.061639 11 1 0 -2.068078 1.677563 -0.247235 12 1 0 -2.751408 -1.230718 0.172597 13 1 0 -0.425253 -1.011936 -1.219475 14 1 0 -0.441992 -1.702866 0.386787 15 1 0 0.319232 0.442316 1.347192 16 1 0 0.409698 1.142843 -0.262125 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1215380 1.4520273 1.3356322 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 212.3900127851 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\anti_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.003738 -0.001989 -0.011492 Ang= 1.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722491. 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) = -231.685246731 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0020 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 0.002894177 0.003454541 0.000155146 2 1 -0.001093516 -0.002220699 -0.000243243 3 1 -0.003088171 -0.001437010 -0.001067768 4 1 0.001450125 0.001905859 0.001961030 5 6 0.003742762 -0.002965559 -0.000654030 6 6 0.001348207 0.007206044 -0.000921360 7 6 0.008430086 -0.003673486 0.002295562 8 6 -0.009776660 -0.005252202 -0.000464687 9 6 -0.004450394 0.008356911 0.001158688 10 1 0.000495490 -0.002475588 -0.000530025 11 1 -0.002881616 -0.005403623 -0.000350418 12 1 -0.002136188 0.004788833 0.000908171 13 1 0.000081664 0.002269023 -0.001221859 14 1 -0.000522392 0.002966514 -0.000953114 15 1 0.001327238 -0.001498381 0.001094880 16 1 0.004179187 -0.006021179 -0.001166975 ------------------------------------------------------------------- Cartesian Forces: Max 0.009776660 RMS 0.003477271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018026042 RMS 0.004200847 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= -9.00D-03 DEPred=-1.58D-02 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0411D+00 Trust test= 5.71D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01237 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02686 0.03483 Eigenvalues --- 0.04121 0.05270 0.05361 0.09107 0.10030 Eigenvalues --- 0.12680 0.13310 0.15138 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.21205 0.22005 Eigenvalues --- 0.22026 0.25834 0.28339 0.28519 0.34661 Eigenvalues --- 0.36436 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38859 Eigenvalues --- 0.52730 0.54469 RFO step: Lambda=-3.48183132D-03 EMin= 2.35988250D-03 Quartic linear search produced a step of -0.22183. Iteration 1 RMS(Cart)= 0.10035397 RMS(Int)= 0.00356425 Iteration 2 RMS(Cart)= 0.00521227 RMS(Int)= 0.00013327 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00013287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02723 0.00009 -0.00116 0.00198 0.00082 2.02805 R2 2.02718 0.00136 -0.00115 0.00460 0.00345 2.03063 R3 2.48756 0.00141 0.01628 -0.02391 -0.00763 2.47993 R4 2.02901 0.00208 -0.00155 0.00671 0.00516 2.03417 R5 2.88314 -0.00410 0.00600 -0.02003 -0.01403 2.86911 R6 2.93624 -0.00655 -0.00578 -0.00900 -0.01478 2.92147 R7 2.04629 0.00172 -0.00539 0.01189 0.00650 2.05279 R8 2.03287 0.00561 -0.00241 0.01534 0.01293 2.04580 R9 2.91946 -0.01803 -0.00206 -0.04552 -0.04758 2.87188 R10 2.04848 0.00183 -0.00587 0.01286 0.00699 2.05547 R11 2.04652 0.00179 -0.00544 0.01212 0.00668 2.05320 R12 2.49325 -0.00323 0.01502 -0.02856 -0.01354 2.47971 R13 2.02829 0.00240 -0.00139 0.00712 0.00573 2.03402 R14 2.02654 0.00076 -0.00101 0.00313 0.00212 2.02867 R15 2.01407 0.00599 0.00176 0.00969 0.01145 2.02552 A1 2.05880 -0.00388 0.00790 -0.02906 -0.02117 2.03763 A2 2.11562 0.00110 -0.00471 0.01157 0.00686 2.12249 A3 2.10876 0.00278 -0.00319 0.01749 0.01430 2.12307 A4 2.08309 0.00032 0.00251 -0.00046 0.00204 2.08514 A5 2.15505 0.00317 -0.01346 0.03040 0.01694 2.17199 A6 2.04502 -0.00350 0.01095 -0.02999 -0.01904 2.02599 A7 1.94665 -0.00302 -0.00799 0.00384 -0.00412 1.94253 A8 1.90822 0.00089 0.00053 0.00373 0.00428 1.91251 A9 1.87301 0.00400 0.00835 0.01905 0.02751 1.90052 A10 1.89888 0.00116 0.00261 -0.00512 -0.00255 1.89633 A11 1.93387 -0.00139 -0.00515 -0.00509 -0.01037 1.92350 A12 1.90265 -0.00160 0.00177 -0.01665 -0.01499 1.88766 A13 2.06066 -0.01712 -0.03328 -0.01637 -0.04956 2.01110 A14 1.89194 0.00507 0.00415 0.00004 0.00407 1.89601 A15 1.86963 0.00601 0.00909 0.01954 0.02880 1.89844 A16 1.89101 0.00481 0.00435 -0.00699 -0.00256 1.88845 A17 1.86533 0.00526 0.01005 0.01089 0.02132 1.88665 A18 1.87793 -0.00334 0.00725 -0.00628 0.00123 1.87916 A19 2.23775 -0.00924 -0.03180 0.01375 -0.01822 2.21953 A20 2.00903 -0.00021 0.01894 -0.03361 -0.01484 1.99419 A21 2.03607 0.00946 0.01294 0.02060 0.03336 2.06943 A22 2.09339 0.00293 0.00022 0.01375 0.01386 2.10725 A23 2.14519 -0.00085 -0.01127 0.01117 -0.00021 2.14498 A24 2.04450 -0.00207 0.01107 -0.02458 -0.01363 2.03087 D1 -0.00516 -0.00021 0.00114 -0.00379 -0.00263 -0.00779 D2 3.12998 -0.00044 0.00258 -0.01198 -0.00942 3.12056 D3 3.13580 -0.00017 0.00128 -0.00285 -0.00155 3.13425 D4 -0.01225 -0.00040 0.00272 -0.01104 -0.00834 -0.02059 D5 2.60366 -0.00105 0.00318 -0.05545 -0.05220 2.55146 D6 -1.57870 -0.00094 0.00175 -0.05693 -0.05519 -1.63389 D7 0.48256 -0.00011 0.00910 -0.06397 -0.05495 0.42761 D8 -0.54426 -0.00127 0.00458 -0.06338 -0.05871 -0.60297 D9 1.55657 -0.00116 0.00316 -0.06486 -0.06170 1.49487 D10 -2.66536 -0.00033 0.01051 -0.07190 -0.06146 -2.72682 D11 3.10588 0.00005 0.00792 0.05668 0.06460 -3.11270 D12 -1.02017 -0.00195 -0.00600 0.03486 0.02891 -0.99126 D13 1.00164 -0.00018 0.01011 0.03768 0.04790 1.04955 D14 0.99958 0.00008 0.01056 0.05299 0.06354 1.06312 D15 -3.12647 -0.00191 -0.00335 0.03118 0.02784 -3.09863 D16 -1.10466 -0.00015 0.01275 0.03399 0.04684 -1.05782 D17 -1.09190 0.00217 0.00992 0.07985 0.08962 -1.00227 D18 1.06524 0.00017 -0.00400 0.05803 0.05393 1.11917 D19 3.08705 0.00194 0.01210 0.06085 0.07293 -3.12321 D20 0.57093 -0.00170 -0.01050 -0.14521 -0.15544 0.41549 D21 -2.59956 -0.00126 -0.00409 -0.11278 -0.11701 -2.71657 D22 -1.58667 0.00015 0.00352 -0.12692 -0.12336 -1.71003 D23 1.52602 0.00059 0.00993 -0.09449 -0.08493 1.44109 D24 2.67739 -0.00104 -0.01318 -0.12173 -0.13460 2.54279 D25 -0.49310 -0.00060 -0.00677 -0.08930 -0.09617 -0.58927 D26 3.11959 0.00015 0.00488 0.01639 0.02157 3.14116 D27 -0.00641 -0.00086 0.00142 -0.01038 -0.00866 -0.01507 D28 0.00727 -0.00015 -0.00161 -0.01570 -0.01760 -0.01033 D29 -3.11873 -0.00116 -0.00507 -0.04247 -0.04784 3.11662 Item Value Threshold Converged? Maximum Force 0.018026 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.323050 0.001800 NO RMS Displacement 0.099822 0.001200 NO Predicted change in Energy=-2.198084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.843989 -0.471005 -0.062102 2 1 0 -3.833390 -0.055604 -0.079042 3 1 0 -2.747161 -1.501596 -0.350538 4 1 0 -1.939696 1.276443 0.569959 5 6 0 -1.803418 0.244935 0.294038 6 6 0 -0.381769 -0.283118 0.366266 7 6 0 0.643092 0.809110 -0.016787 8 6 0 2.096179 0.364012 -0.012395 9 6 0 2.551214 -0.858766 -0.152525 10 1 0 3.606068 -1.057202 -0.133459 11 1 0 1.909361 -1.708067 -0.277380 12 1 0 2.802964 1.162890 0.131805 13 1 0 0.403437 1.176876 -1.011985 14 1 0 0.542780 1.640794 0.675120 15 1 0 -0.169373 -0.619664 1.377034 16 1 0 -0.289142 -1.132510 -0.298534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.074565 1.828796 0.000000 4 H 2.066597 2.404502 3.035921 0.000000 5 C 1.312324 2.085736 2.087223 1.076435 0.000000 6 C 2.506258 3.487656 2.755644 2.213788 1.518270 7 C 3.714900 4.559660 4.116378 2.689510 2.529885 8 C 5.010487 5.944771 5.201228 4.178510 3.913430 9 C 5.409876 6.435343 5.340900 5.024876 4.514466 10 H 6.477033 7.506776 6.372451 6.057739 5.580400 11 H 4.916401 5.979059 4.661671 4.943735 4.233847 12 H 5.881776 6.750583 6.175437 4.764209 4.699757 13 H 3.763451 4.509999 4.187838 2.828910 2.728447 14 H 4.058743 4.753671 4.663721 2.511273 2.756499 15 H 3.040852 3.982880 3.226034 2.716732 2.142548 16 H 2.649666 3.710740 2.486118 3.046583 2.131087 6 7 8 9 10 6 C 0.000000 7 C 1.545973 0.000000 8 C 2.588897 1.519734 0.000000 9 C 3.033629 2.537945 1.312205 0.000000 10 H 4.092894 3.503707 2.077083 1.073526 0.000000 11 H 2.773812 2.829757 2.097291 1.071857 1.822952 12 H 3.505486 2.193692 1.076357 2.057016 2.375742 13 H 2.155854 1.087707 2.127276 3.081470 4.002469 14 H 2.156761 1.086507 2.125064 3.311587 4.161337 15 H 1.086290 2.155048 2.833877 3.130226 4.089864 16 H 1.082593 2.172172 2.830409 2.857251 3.899434 11 12 13 14 15 11 H 0.000000 12 H 3.034527 0.000000 13 H 3.336217 2.658229 0.000000 14 H 3.740277 2.373187 1.755267 0.000000 15 H 2.871035 3.682781 3.043530 2.471743 0.000000 16 H 2.272692 3.874942 2.514348 3.054720 1.756383 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 2.879256 0.441567 -0.183914 2 1 0 3.866352 0.031080 -0.278246 3 1 0 2.775337 1.496521 -0.359877 4 1 0 1.992555 -1.363048 0.293524 5 6 0 1.849645 -0.308523 0.131460 6 6 0 0.432771 0.207855 0.307431 7 6 0 -0.607652 -0.839417 -0.151671 8 6 0 -2.058509 -0.398500 -0.050683 9 6 0 -2.514784 0.831816 -0.046825 10 1 0 -3.567811 1.026241 0.029277 11 1 0 -1.875314 1.690078 -0.104629 12 1 0 -2.762067 -1.208688 0.033848 13 1 0 -0.403457 -1.101240 -1.187460 14 1 0 -0.485798 -1.738595 0.445929 15 1 0 0.256271 0.437031 1.354499 16 1 0 0.319581 1.121827 -0.261647 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5223582 1.5252510 1.3908625 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 214.3722702719 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= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\anti_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003394 0.001016 0.003436 Ang= 0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722619. 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) = -231.688018144 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0017 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 -0.003225126 -0.001715597 -0.002017884 2 1 -0.000369864 -0.000717022 -0.000332625 3 1 -0.000968478 -0.000153297 -0.000276160 4 1 0.000385788 0.000019010 0.001422510 5 6 0.005318162 0.001194747 0.001887256 6 6 -0.000726791 0.003346029 -0.000736871 7 6 0.002106003 -0.003515879 -0.001689495 8 6 -0.003396021 0.005873184 0.004003977 9 6 0.001569993 -0.004103271 0.000961406 10 1 -0.000204667 -0.001034606 -0.000594481 11 1 -0.000043878 -0.000764409 -0.000590693 12 1 0.000284689 0.000481302 -0.002021488 13 1 -0.000574164 0.002096303 0.001142275 14 1 -0.001080288 0.000029020 -0.001484657 15 1 0.000429421 -0.000167093 -0.000394422 16 1 0.000495220 -0.000868419 0.000721351 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873184 RMS 0.001973536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005982186 RMS 0.001338071 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 1 2 3 DE= -2.77D-03 DEPred=-2.20D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1737D+00 Trust test= 1.26D+00 RLast= 3.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00244 0.01252 0.01297 Eigenvalues --- 0.02678 0.02681 0.02682 0.02742 0.03768 Eigenvalues --- 0.04113 0.05283 0.05387 0.09012 0.09652 Eigenvalues --- 0.12570 0.13023 0.15378 0.15999 0.16000 Eigenvalues --- 0.16000 0.16038 0.16335 0.21360 0.21998 Eigenvalues --- 0.22143 0.24589 0.28156 0.28540 0.31087 Eigenvalues --- 0.37098 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37847 Eigenvalues --- 0.53963 0.58029 RFO step: Lambda=-2.02415824D-03 EMin= 1.91500708D-03 Quartic linear search produced a step of 0.21614. Iteration 1 RMS(Cart)= 0.14184221 RMS(Int)= 0.01101871 Iteration 2 RMS(Cart)= 0.01554224 RMS(Int)= 0.00010736 Iteration 3 RMS(Cart)= 0.00011996 RMS(Int)= 0.00008874 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.00007 0.00018 0.00043 0.00061 2.02866 R2 2.03063 0.00013 0.00075 0.00057 0.00132 2.03195 R3 2.47993 0.00574 -0.00165 0.00858 0.00693 2.48686 R4 2.03417 0.00033 0.00111 0.00122 0.00234 2.03651 R5 2.86911 -0.00158 -0.00303 -0.00708 -0.01012 2.85900 R6 2.92147 -0.00148 -0.00319 -0.00434 -0.00754 2.91393 R7 2.05279 -0.00023 0.00141 0.00030 0.00170 2.05449 R8 2.04580 0.00028 0.00279 0.00110 0.00389 2.04969 R9 2.87188 -0.00184 -0.01028 -0.00582 -0.01611 2.85577 R10 2.05547 -0.00021 0.00151 0.00045 0.00196 2.05743 R11 2.05320 -0.00082 0.00144 -0.00147 -0.00003 2.05317 R12 2.47971 0.00598 -0.00293 0.00945 0.00652 2.48623 R13 2.03402 0.00027 0.00124 0.00100 0.00224 2.03626 R14 2.02867 -0.00002 0.00046 0.00011 0.00057 2.02924 R15 2.02552 0.00070 0.00247 0.00152 0.00400 2.02951 A1 2.03763 -0.00127 -0.00457 -0.00969 -0.01426 2.02337 A2 2.12249 0.00049 0.00148 0.00409 0.00557 2.12805 A3 2.12307 0.00078 0.00309 0.00560 0.00869 2.13175 A4 2.08514 0.00008 0.00044 0.00104 0.00148 2.08661 A5 2.17199 0.00112 0.00366 0.00791 0.01157 2.18356 A6 2.02599 -0.00121 -0.00411 -0.00891 -0.01303 2.01296 A7 1.94253 0.00064 -0.00089 0.00702 0.00612 1.94864 A8 1.91251 -0.00035 0.00093 -0.00104 -0.00012 1.91239 A9 1.90052 0.00050 0.00595 0.00523 0.01119 1.91171 A10 1.89633 0.00022 -0.00055 0.00157 0.00098 1.89731 A11 1.92350 -0.00069 -0.00224 -0.00436 -0.00667 1.91683 A12 1.88766 -0.00036 -0.00324 -0.00891 -0.01220 1.87545 A13 2.01110 -0.00278 -0.01071 -0.00347 -0.01416 1.99694 A14 1.89601 0.00073 0.00088 0.00433 0.00510 1.90111 A15 1.89844 0.00080 0.00623 -0.00134 0.00497 1.90340 A16 1.88845 0.00164 -0.00055 0.01534 0.01469 1.90313 A17 1.88665 0.00109 0.00461 0.00369 0.00841 1.89505 A18 1.87916 -0.00147 0.00027 -0.02006 -0.01986 1.85930 A19 2.21953 -0.00222 -0.00394 -0.00461 -0.00892 2.21061 A20 1.99419 0.00112 -0.00321 0.00260 -0.00097 1.99322 A21 2.06943 0.00110 0.00721 0.00245 0.00929 2.07872 A22 2.10725 0.00122 0.00300 0.00819 0.01106 2.11831 A23 2.14498 -0.00015 -0.00005 0.00112 0.00095 2.14593 A24 2.03087 -0.00106 -0.00295 -0.00891 -0.01198 2.01889 D1 -0.00779 0.00005 -0.00057 0.00112 0.00055 -0.00724 D2 3.12056 0.00007 -0.00204 0.00433 0.00230 3.12286 D3 3.13425 -0.00009 -0.00034 -0.00425 -0.00459 3.12966 D4 -0.02059 -0.00007 -0.00180 -0.00104 -0.00284 -0.02342 D5 2.55146 -0.00102 -0.01128 -0.18240 -0.19365 2.35781 D6 -1.63389 -0.00056 -0.01193 -0.17664 -0.18857 -1.82246 D7 0.42761 -0.00090 -0.01188 -0.18495 -0.19685 0.23076 D8 -0.60297 -0.00099 -0.01269 -0.17921 -0.19188 -0.79485 D9 1.49487 -0.00054 -0.01334 -0.17346 -0.18680 1.30807 D10 -2.72682 -0.00087 -0.01328 -0.18177 -0.19508 -2.92190 D11 -3.11270 -0.00064 0.01396 -0.08385 -0.06991 3.10057 D12 -0.99126 0.00014 0.00625 -0.06299 -0.05673 -1.04799 D13 1.04955 -0.00076 0.01035 -0.08525 -0.07484 0.97470 D14 1.06312 -0.00075 0.01373 -0.08797 -0.07426 0.98885 D15 -3.09863 0.00003 0.00602 -0.06711 -0.06107 3.12348 D16 -1.05782 -0.00087 0.01012 -0.08936 -0.07919 -1.13701 D17 -1.00227 -0.00004 0.01937 -0.07555 -0.05625 -1.05852 D18 1.11917 0.00074 0.01166 -0.05469 -0.04306 1.07611 D19 -3.12321 -0.00016 0.01576 -0.07695 -0.06118 3.09879 D20 0.41549 -0.00020 -0.03360 -0.09932 -0.13289 0.28260 D21 -2.71657 -0.00091 -0.02529 -0.15617 -0.18140 -2.89797 D22 -1.71003 -0.00050 -0.02666 -0.11421 -0.14090 -1.85093 D23 1.44109 -0.00121 -0.01836 -0.17105 -0.18941 1.25169 D24 2.54279 -0.00022 -0.02909 -0.10062 -0.12976 2.41303 D25 -0.58927 -0.00093 -0.02079 -0.15747 -0.17827 -0.76753 D26 3.14116 -0.00076 0.00466 -0.04496 -0.04032 3.10084 D27 -0.01507 0.00005 -0.00187 -0.01128 -0.01317 -0.02824 D28 -0.01033 -0.00003 -0.00380 0.01405 0.01026 -0.00007 D29 3.11662 0.00079 -0.01034 0.04773 0.03741 -3.12915 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.571469 0.001800 NO RMS Displacement 0.143757 0.001200 NO Predicted change in Energy=-1.586335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826974 -0.427410 -0.115629 2 1 0 -3.820631 -0.026674 -0.048508 3 1 0 -2.734245 -1.372629 -0.619763 4 1 0 -1.925954 1.155083 0.872368 5 6 0 -1.786555 0.204133 0.384883 6 6 0 -0.361760 -0.303576 0.351583 7 6 0 0.627692 0.805002 -0.060433 8 6 0 2.077844 0.379777 -0.059904 9 6 0 2.534665 -0.853912 -0.043384 10 1 0 3.587700 -1.060634 -0.081880 11 1 0 1.892826 -1.714024 -0.002577 12 1 0 2.777912 1.197190 -0.113156 13 1 0 0.362943 1.163264 -1.053872 14 1 0 0.514452 1.649887 0.613222 15 1 0 -0.083125 -0.671455 1.335967 16 1 0 -0.289631 -1.136493 -0.339442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073521 0.000000 3 H 1.075263 1.821582 0.000000 4 H 2.071776 2.415442 3.044522 0.000000 5 C 1.315990 2.092502 2.096093 1.077673 0.000000 6 C 2.512151 3.492926 2.777602 2.201273 1.512917 7 C 3.668324 4.525418 4.044447 2.741128 2.527438 8 C 4.971106 5.912473 5.151754 4.183375 3.893876 9 C 5.379061 6.408911 5.325664 4.977126 4.469431 10 H 6.445942 7.480211 6.352453 6.018337 5.540770 11 H 4.893329 5.957587 4.680519 4.855964 4.167409 12 H 5.835587 6.711393 6.102827 4.806182 4.697719 13 H 3.685935 4.464191 4.026386 2.991574 2.758676 14 H 4.001439 4.694858 4.605420 2.503512 2.727083 15 H 3.113743 4.037507 3.368229 2.635751 2.138432 16 H 2.644051 3.712722 2.471939 3.065511 2.136050 6 7 8 9 10 6 C 0.000000 7 C 1.541985 0.000000 8 C 2.566703 1.511210 0.000000 9 C 2.974584 2.527614 1.315655 0.000000 10 H 4.044659 3.498958 2.086848 1.073825 0.000000 11 H 2.682900 2.819468 2.102741 1.073972 1.818188 12 H 3.510815 2.186329 1.077541 2.066653 2.398855 13 H 2.156877 1.088745 2.131363 3.131527 4.036032 14 H 2.156901 1.086491 2.123786 3.283504 4.156314 15 H 1.087190 2.152932 2.779088 2.964578 3.954328 16 H 1.084652 2.165348 2.825271 2.853795 3.886617 11 12 13 14 15 11 H 0.000000 12 H 3.044794 0.000000 13 H 3.424113 2.591944 0.000000 14 H 3.687142 2.419878 1.743261 0.000000 15 H 2.604425 3.711781 3.045734 2.503614 0.000000 16 H 2.282572 3.860971 2.495025 3.052545 1.750971 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 2.861299 0.397394 -0.247423 2 1 0 3.856205 -0.005592 -0.232832 3 1 0 2.754668 1.370595 -0.692056 4 1 0 1.988165 -1.241507 0.671217 5 6 0 1.835370 -0.263613 0.244885 6 6 0 0.410560 0.243728 0.282827 7 6 0 -0.591174 -0.839637 -0.165022 8 6 0 -2.040407 -0.416656 -0.097454 9 6 0 -2.495704 0.813448 0.004987 10 1 0 -3.549269 1.021011 0.009239 11 1 0 -1.852357 1.670310 0.077841 12 1 0 -2.742290 -1.230218 -0.178523 13 1 0 -0.355545 -1.138440 -1.185102 14 1 0 -0.459064 -1.722651 0.454087 15 1 0 0.160795 0.552650 1.294839 16 1 0 0.319031 1.115861 -0.355511 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5016830 1.5421025 1.4154924 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 214.9693306562 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= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\anti_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016853 0.001146 -0.001046 Ang= 1.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722691. 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) = -231.689684256 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000266079 -0.000221850 -0.001695922 2 1 0.000284838 0.000492491 0.000182122 3 1 0.000626164 0.000245534 0.000567621 4 1 -0.000408138 -0.000862684 0.000778993 5 6 0.000814967 0.000310041 0.000854963 6 6 -0.001578655 -0.001088501 -0.001101436 7 6 -0.001755388 -0.000816945 0.000590548 8 6 0.001350834 0.002362721 -0.003170101 9 6 0.000733664 -0.002210350 0.000168910 10 1 -0.000133858 0.000572204 0.000813214 11 1 0.000388350 0.001062198 0.000313886 12 1 0.000373190 -0.001089200 0.000010968 13 1 0.000738129 -0.000041619 0.000838695 14 1 -0.000281869 -0.000128099 0.000368236 15 1 -0.000198192 0.001012387 -0.000075974 16 1 -0.000687959 0.000401673 0.000555276 ------------------------------------------------------------------- Cartesian Forces: Max 0.003170101 RMS 0.000981471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003198145 RMS 0.000768855 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.67D-03 DEPred=-1.59D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 1.4270D+00 1.9459D+00 Trust test= 1.05D+00 RLast= 6.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00226 0.00249 0.01262 0.01548 Eigenvalues --- 0.02681 0.02681 0.02705 0.02940 0.03872 Eigenvalues --- 0.04049 0.05308 0.05446 0.09078 0.09600 Eigenvalues --- 0.12624 0.12989 0.15909 0.16000 0.16000 Eigenvalues --- 0.16013 0.16035 0.16358 0.21735 0.22011 Eigenvalues --- 0.22143 0.25730 0.28013 0.28550 0.33884 Eigenvalues --- 0.37116 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37372 0.39810 Eigenvalues --- 0.54300 0.57425 RFO step: Lambda=-1.41676993D-03 EMin= 1.11373377D-03 Quartic linear search produced a step of 0.54943. Iteration 1 RMS(Cart)= 0.15785241 RMS(Int)= 0.02491948 Iteration 2 RMS(Cart)= 0.04407056 RMS(Int)= 0.00088520 Iteration 3 RMS(Cart)= 0.00126038 RMS(Int)= 0.00012044 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00012044 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02866 -0.00007 0.00033 -0.00002 0.00031 2.02897 R2 2.03195 -0.00043 0.00072 -0.00089 -0.00017 2.03178 R3 2.48686 -0.00040 0.00381 -0.00398 -0.00018 2.48668 R4 2.03651 -0.00036 0.00129 -0.00044 0.00084 2.03735 R5 2.85900 -0.00099 -0.00556 -0.00620 -0.01176 2.84724 R6 2.91393 0.00072 -0.00414 0.00212 -0.00202 2.91191 R7 2.05449 -0.00046 0.00093 -0.00017 0.00076 2.05526 R8 2.04969 -0.00071 0.00214 -0.00055 0.00159 2.05128 R9 2.85577 0.00241 -0.00885 0.00503 -0.00382 2.85196 R10 2.05743 -0.00096 0.00108 -0.00170 -0.00062 2.05681 R11 2.05317 0.00016 -0.00002 0.00199 0.00198 2.05515 R12 2.48623 0.00090 0.00358 -0.00168 0.00191 2.48813 R13 2.03626 -0.00058 0.00123 -0.00113 0.00010 2.03636 R14 2.02924 -0.00027 0.00031 -0.00053 -0.00022 2.02902 R15 2.02951 -0.00107 0.00220 -0.00239 -0.00019 2.02932 A1 2.02337 0.00088 -0.00784 0.00375 -0.00409 2.01928 A2 2.12805 -0.00031 0.00306 -0.00120 0.00186 2.12991 A3 2.13175 -0.00057 0.00477 -0.00253 0.00224 2.13399 A4 2.08661 0.00012 0.00081 -0.00002 0.00079 2.08740 A5 2.18356 -0.00083 0.00636 -0.00151 0.00484 2.18840 A6 2.01296 0.00072 -0.00716 0.00158 -0.00558 2.00738 A7 1.94864 -0.00015 0.00336 -0.00236 0.00099 1.94963 A8 1.91239 -0.00021 -0.00007 -0.00313 -0.00320 1.90919 A9 1.91171 -0.00016 0.00615 -0.00146 0.00470 1.91641 A10 1.89731 0.00019 0.00054 0.00154 0.00207 1.89938 A11 1.91683 0.00012 -0.00366 0.00095 -0.00274 1.91409 A12 1.87545 0.00024 -0.00671 0.00474 -0.00198 1.87347 A13 1.99694 0.00320 -0.00778 0.01700 0.00920 2.00614 A14 1.90111 -0.00079 0.00280 -0.00469 -0.00186 1.89925 A15 1.90340 -0.00089 0.00273 -0.00008 0.00260 1.90601 A16 1.90313 -0.00125 0.00807 -0.01047 -0.00238 1.90075 A17 1.89505 -0.00087 0.00462 -0.00063 0.00393 1.89899 A18 1.85930 0.00043 -0.01091 -0.00238 -0.01330 1.84601 A19 2.21061 0.00079 -0.00490 0.00646 0.00104 2.21165 A20 1.99322 0.00062 -0.00054 0.00218 0.00113 1.99435 A21 2.07872 -0.00139 0.00511 -0.00616 -0.00157 2.07715 A22 2.11831 -0.00046 0.00608 -0.00217 0.00370 2.12200 A23 2.14593 -0.00010 0.00052 0.00060 0.00091 2.14683 A24 2.01889 0.00057 -0.00658 0.00206 -0.00474 2.01415 D1 -0.00724 0.00005 0.00030 -0.00002 0.00027 -0.00696 D2 3.12286 0.00014 0.00126 0.00599 0.00726 3.13012 D3 3.12966 0.00021 -0.00252 0.00730 0.00477 3.13443 D4 -0.02342 0.00030 -0.00156 0.01330 0.01175 -0.01167 D5 2.35781 -0.00071 -0.10640 -0.15901 -0.26538 2.09242 D6 -1.82246 -0.00072 -0.10361 -0.16069 -0.26429 -2.08675 D7 0.23076 -0.00065 -0.10816 -0.15764 -0.26581 -0.03506 D8 -0.79485 -0.00063 -0.10542 -0.15323 -0.25865 -1.05350 D9 1.30807 -0.00063 -0.10263 -0.15492 -0.25756 1.05051 D10 -2.92190 -0.00057 -0.10718 -0.15187 -0.25908 3.10221 D11 3.10057 0.00004 -0.03841 -0.00051 -0.03891 3.06166 D12 -1.04799 0.00004 -0.03117 -0.00586 -0.03702 -1.08501 D13 0.97470 -0.00037 -0.04112 -0.01132 -0.05245 0.92225 D14 0.98885 0.00028 -0.04080 0.00387 -0.03692 0.95193 D15 3.12348 0.00028 -0.03356 -0.00149 -0.03504 3.08845 D16 -1.13701 -0.00013 -0.04351 -0.00695 -0.05046 -1.18748 D17 -1.05852 -0.00019 -0.03090 -0.00328 -0.03418 -1.09270 D18 1.07611 -0.00019 -0.02366 -0.00863 -0.03230 1.04381 D19 3.09879 -0.00060 -0.03361 -0.01409 -0.04772 3.05107 D20 0.28260 -0.00094 -0.07301 -0.17029 -0.24337 0.03923 D21 -2.89797 -0.00019 -0.09967 -0.09456 -0.19420 -3.09217 D22 -1.85093 -0.00119 -0.07741 -0.16810 -0.24554 -2.09647 D23 1.25169 -0.00045 -0.10406 -0.09237 -0.19637 1.05531 D24 2.41303 -0.00056 -0.07129 -0.15929 -0.23062 2.18241 D25 -0.76753 0.00018 -0.09795 -0.08356 -0.18145 -0.94899 D26 3.10084 0.00112 -0.02215 0.07183 0.04961 -3.13274 D27 -0.02824 0.00011 -0.00724 0.02219 0.01489 -0.01336 D28 -0.00007 0.00030 0.00564 -0.00740 -0.00170 -0.00177 D29 -3.12915 -0.00071 0.02056 -0.05705 -0.03642 3.11761 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.697245 0.001800 NO RMS Displacement 0.193240 0.001200 NO Predicted change in Energy=-1.418916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812454 -0.321936 -0.182656 2 1 0 -3.802569 0.063708 -0.028544 3 1 0 -2.725126 -1.102097 -0.917313 4 1 0 -1.910139 0.921487 1.208430 5 6 0 -1.774305 0.132970 0.485842 6 6 0 -0.358370 -0.361185 0.340694 7 6 0 0.594309 0.763187 -0.109440 8 6 0 2.051349 0.375165 -0.173697 9 6 0 2.560972 -0.813699 0.072247 10 1 0 3.617061 -0.996828 0.009073 11 1 0 1.964067 -1.656543 0.366389 12 1 0 2.713055 1.181902 -0.443013 13 1 0 0.280346 1.118110 -1.089291 14 1 0 0.487033 1.612775 0.560955 15 1 0 -0.013049 -0.752815 1.294761 16 1 0 -0.325024 -1.176670 -0.374964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073685 0.000000 3 H 1.075173 1.819311 0.000000 4 H 2.072533 2.418095 3.045961 0.000000 5 C 1.315897 2.093621 2.097211 1.078120 0.000000 6 C 2.509575 3.489897 2.780839 2.192305 1.506695 7 C 3.576156 4.452904 3.892376 2.834449 2.522274 8 C 4.913513 5.863995 5.054698 4.231091 3.889637 9 C 5.401899 6.424535 5.385650 4.928754 4.456665 10 H 6.467682 7.495137 6.410352 5.972297 5.529067 11 H 4.989768 6.030699 4.893244 4.729138 4.146330 12 H 5.732414 6.623859 5.917383 4.916198 4.701003 13 H 3.530033 4.348234 3.740555 3.180630 2.770042 14 H 3.896496 4.598675 4.458001 2.577506 2.703537 15 H 3.194540 4.096133 3.517190 2.531736 2.130958 16 H 2.637208 3.708351 2.461746 3.069526 2.134610 6 7 8 9 10 6 C 0.000000 7 C 1.540919 0.000000 8 C 2.571683 1.509190 0.000000 9 C 2.966376 2.527319 1.316663 0.000000 10 H 4.039563 3.499819 2.089791 1.073710 0.000000 11 H 2.659385 2.820948 2.104079 1.073872 1.815293 12 H 3.525474 2.185333 1.077595 2.066652 2.401765 13 H 2.154328 1.088417 2.127612 3.206604 4.100371 14 H 2.158642 1.087537 2.125670 3.229215 4.112381 15 H 1.087595 2.153817 2.773165 2.850233 3.858787 16 H 1.085493 2.163036 2.845320 2.942909 3.964828 11 12 13 14 15 11 H 0.000000 12 H 3.045142 0.000000 13 H 3.557052 2.517900 0.000000 14 H 3.592760 2.479672 1.735144 0.000000 15 H 2.363808 3.767577 3.044691 2.526770 0.000000 16 H 2.453532 3.846742 2.478457 3.052275 1.750703 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 2.842977 0.277690 -0.343483 2 1 0 3.840019 -0.089532 -0.189033 3 1 0 2.730283 1.005214 -1.127069 4 1 0 1.987017 -0.874150 1.151840 5 6 0 1.826065 -0.137807 0.380972 6 6 0 0.402626 0.335276 0.239044 7 6 0 -0.551177 -0.823909 -0.108775 8 6 0 -2.012731 -0.451472 -0.161739 9 6 0 -2.526426 0.747788 0.015722 10 1 0 -3.585344 0.918719 -0.032541 11 1 0 -1.929729 1.612946 0.236303 12 1 0 -2.673898 -1.279370 -0.358349 13 1 0 -0.258922 -1.242705 -1.069946 14 1 0 -0.419553 -1.624945 0.614933 15 1 0 0.078053 0.788711 1.172807 16 1 0 0.344064 1.099720 -0.529390 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7189591 1.5371821 1.4388203 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 215.3087636505 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= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\anti_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998334 0.057500 0.001363 -0.004497 Ang= 6.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722649. 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) = -231.690736617 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.000689336 -0.000481002 -0.001554716 2 1 0.000551243 0.000841662 0.000357909 3 1 0.001103089 -0.000127700 0.000747626 4 1 -0.000610101 -0.000571717 -0.000343813 5 6 -0.000983707 0.001819058 0.002012833 6 6 0.000960981 -0.004177916 -0.000903510 7 6 -0.002946892 0.002051210 -0.001854047 8 6 0.002340628 0.000356075 0.000777292 9 6 0.000419938 -0.001136504 0.001935967 10 1 -0.000052525 0.000980459 -0.000714631 11 1 -0.000251259 0.000866304 -0.001299352 12 1 -0.000095091 -0.000973119 -0.000815046 13 1 0.000263919 -0.000947624 0.000480159 14 1 0.000774902 -0.000459530 0.001082097 15 1 -0.000895096 0.001130804 -0.000205469 16 1 0.000109309 0.000829538 0.000296701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004177916 RMS 0.001240287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261044 RMS 0.000768859 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.05D-03 DEPred=-1.42D-03 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-01 DXNew= 2.4000D+00 2.5337D+00 Trust test= 7.42D-01 RLast= 8.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00225 0.00305 0.01268 0.01603 Eigenvalues --- 0.02681 0.02683 0.02690 0.03186 0.03853 Eigenvalues --- 0.04038 0.05283 0.05460 0.09088 0.09700 Eigenvalues --- 0.12644 0.13072 0.15949 0.16000 0.16001 Eigenvalues --- 0.16006 0.16034 0.16275 0.21699 0.21940 Eigenvalues --- 0.22282 0.25476 0.28177 0.28551 0.32923 Eigenvalues --- 0.37041 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37346 0.38524 Eigenvalues --- 0.54169 0.57501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.04302635D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02751 -0.02751 Iteration 1 RMS(Cart)= 0.07874357 RMS(Int)= 0.00201711 Iteration 2 RMS(Cart)= 0.00321651 RMS(Int)= 0.00005667 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00005664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02897 -0.00015 0.00001 -0.00034 -0.00033 2.02864 R2 2.03178 -0.00033 0.00000 -0.00075 -0.00076 2.03102 R3 2.48668 -0.00061 0.00000 -0.00197 -0.00198 2.48470 R4 2.03735 -0.00057 0.00002 -0.00119 -0.00117 2.03618 R5 2.84724 0.00119 -0.00032 0.00182 0.00150 2.84874 R6 2.91191 0.00094 -0.00006 0.00248 0.00242 2.91434 R7 2.05526 -0.00087 0.00002 -0.00189 -0.00187 2.05339 R8 2.05128 -0.00082 0.00004 -0.00129 -0.00125 2.05004 R9 2.85196 0.00226 -0.00011 0.00509 0.00498 2.85694 R10 2.05681 -0.00082 -0.00002 -0.00194 -0.00196 2.05485 R11 2.05515 0.00023 0.00005 0.00144 0.00149 2.05664 R12 2.48813 -0.00061 0.00005 -0.00201 -0.00196 2.48618 R13 2.03636 -0.00058 0.00000 -0.00130 -0.00130 2.03506 R14 2.02902 -0.00018 -0.00001 -0.00040 -0.00041 2.02861 R15 2.02932 -0.00090 -0.00001 -0.00193 -0.00193 2.02739 A1 2.01928 0.00148 -0.00011 0.00773 0.00761 2.02690 A2 2.12991 -0.00049 0.00005 -0.00244 -0.00239 2.12752 A3 2.13399 -0.00099 0.00006 -0.00529 -0.00523 2.12877 A4 2.08740 0.00025 0.00002 0.00023 0.00018 2.08758 A5 2.18840 -0.00183 0.00013 -0.00679 -0.00673 2.18167 A6 2.00738 0.00159 -0.00015 0.00664 0.00642 2.01379 A7 1.94963 -0.00160 0.00003 -0.00987 -0.00986 1.93978 A8 1.90919 0.00004 -0.00009 -0.00322 -0.00332 1.90588 A9 1.91641 0.00062 0.00013 0.00364 0.00376 1.92017 A10 1.89938 0.00069 0.00006 0.00379 0.00382 1.90320 A11 1.91409 0.00013 -0.00008 -0.00105 -0.00113 1.91296 A12 1.87347 0.00018 -0.00005 0.00739 0.00733 1.88080 A13 2.00614 0.00189 0.00025 0.00741 0.00767 2.01381 A14 1.89925 -0.00075 -0.00005 -0.00346 -0.00350 1.89575 A15 1.90601 -0.00051 0.00007 -0.00084 -0.00076 1.90525 A16 1.90075 -0.00064 -0.00007 -0.00420 -0.00426 1.89649 A17 1.89899 -0.00091 0.00011 -0.00517 -0.00507 1.89392 A18 1.84601 0.00085 -0.00037 0.00628 0.00591 1.85191 A19 2.21165 0.00077 0.00003 0.00372 0.00361 2.21526 A20 1.99435 0.00010 0.00003 -0.00001 -0.00012 1.99423 A21 2.07715 -0.00086 -0.00004 -0.00344 -0.00362 2.07353 A22 2.12200 -0.00098 0.00010 -0.00508 -0.00519 2.11681 A23 2.14683 -0.00026 0.00002 -0.00094 -0.00113 2.14571 A24 2.01415 0.00127 -0.00013 0.00673 0.00639 2.02054 D1 -0.00696 0.00020 0.00001 0.00108 0.00111 -0.00586 D2 3.13012 0.00050 0.00020 0.02469 0.02487 -3.12820 D3 3.13443 0.00023 0.00013 0.00322 0.00337 3.13780 D4 -0.01167 0.00053 0.00032 0.02683 0.02713 0.01546 D5 2.09242 -0.00040 -0.00730 -0.12266 -0.12999 1.96243 D6 -2.08675 -0.00053 -0.00727 -0.12641 -0.13369 -2.22044 D7 -0.03506 0.00007 -0.00731 -0.11722 -0.12454 -0.15960 D8 -1.05350 -0.00012 -0.00712 -0.10002 -0.10713 -1.16063 D9 1.05051 -0.00024 -0.00709 -0.10377 -0.11083 0.93969 D10 3.10221 0.00036 -0.00713 -0.09457 -0.10169 3.00052 D11 3.06166 0.00003 -0.00107 0.07019 0.06912 3.13078 D12 -1.08501 -0.00005 -0.00102 0.06724 0.06621 -1.01880 D13 0.92225 0.00027 -0.00144 0.07236 0.07091 0.99316 D14 0.95193 0.00053 -0.00102 0.07796 0.07695 1.02888 D15 3.08845 0.00044 -0.00096 0.07500 0.07404 -3.12070 D16 -1.18748 0.00077 -0.00139 0.08013 0.07874 -1.10873 D17 -1.09270 -0.00016 -0.00094 0.06747 0.06654 -1.02617 D18 1.04381 -0.00025 -0.00089 0.06452 0.06363 1.10744 D19 3.05107 0.00008 -0.00131 0.06964 0.06833 3.11940 D20 0.03923 0.00017 -0.00670 -0.02663 -0.03331 0.00592 D21 -3.09217 -0.00032 -0.00534 -0.05807 -0.06343 3.12759 D22 -2.09647 0.00031 -0.00676 -0.02407 -0.03081 -2.12728 D23 1.05531 -0.00017 -0.00540 -0.05552 -0.06093 0.99439 D24 2.18241 0.00014 -0.00635 -0.02650 -0.03284 2.14957 D25 -0.94899 -0.00035 -0.00499 -0.05794 -0.06295 -1.01194 D26 -3.13274 -0.00064 0.00136 -0.02710 -0.02571 3.12474 D27 -0.01336 0.00063 0.00041 0.01387 0.01429 0.00094 D28 -0.00177 -0.00013 -0.00005 0.00571 0.00564 0.00387 D29 3.11761 0.00115 -0.00100 0.04667 0.04564 -3.11993 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.227260 0.001800 NO RMS Displacement 0.078758 0.001200 NO Predicted change in Energy=-2.623100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777626 -0.288906 -0.242370 2 1 0 -3.771374 0.102191 -0.133145 3 1 0 -2.642698 -1.031835 -1.007213 4 1 0 -1.961457 0.866131 1.270770 5 6 0 -1.784063 0.116375 0.517504 6 6 0 -0.361593 -0.371912 0.414183 7 6 0 0.576498 0.748179 -0.079544 8 6 0 2.033647 0.365081 -0.204332 9 6 0 2.567342 -0.808912 0.056031 10 1 0 3.617375 -0.986317 -0.079428 11 1 0 1.992793 -1.648111 0.397555 12 1 0 2.670007 1.156244 -0.563273 13 1 0 0.223703 1.094775 -1.047949 14 1 0 0.499647 1.600689 0.592598 15 1 0 -0.027602 -0.708948 1.391716 16 1 0 -0.307443 -1.217195 -0.263630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073509 0.000000 3 H 1.074771 1.823162 0.000000 4 H 2.071192 2.414619 3.042296 0.000000 5 C 1.314849 2.091160 2.092940 1.077502 0.000000 6 C 2.505029 3.485822 2.767545 2.196829 1.507489 7 C 3.514570 4.395925 3.793710 2.877234 2.515530 8 C 4.855667 5.811407 4.946129 4.288104 3.893304 9 C 5.378488 6.406654 5.322095 4.979094 4.472565 10 H 6.434981 7.468691 6.328615 6.031415 5.545070 11 H 5.001384 6.047381 4.882718 4.766550 4.170424 12 H 5.645188 6.541210 5.762777 4.989824 4.699803 13 H 3.401692 4.216957 3.569367 3.194317 2.727460 14 H 3.874049 4.584083 4.400443 2.656412 2.724731 15 H 3.226346 4.122982 3.563403 2.497057 2.128512 16 H 2.638935 3.708992 2.457781 3.070893 2.137518 6 7 8 9 10 6 C 0.000000 7 C 1.542201 0.000000 8 C 2.581258 1.511827 0.000000 9 C 2.982935 2.531082 1.315628 0.000000 10 H 4.056271 3.500773 2.085683 1.073495 0.000000 11 H 2.678076 2.824132 2.101637 1.072848 1.817898 12 H 3.532886 2.187074 1.076909 2.062987 2.392108 13 H 2.152109 1.087382 2.126039 3.214878 4.097071 14 H 2.159796 1.088326 2.124848 3.220161 4.106634 15 H 1.086606 2.157027 2.819514 2.920237 3.940439 16 H 1.084834 2.162853 2.826272 2.921176 3.935916 11 12 13 14 15 11 H 0.000000 12 H 3.040760 0.000000 13 H 3.569676 2.494613 0.000000 14 H 3.580813 2.498806 1.738818 0.000000 15 H 2.439749 3.818118 3.044428 2.500201 0.000000 16 H 2.431859 3.819451 2.498495 3.053684 1.754080 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 2.803381 0.251357 -0.413806 2 1 0 3.805941 -0.114848 -0.298969 3 1 0 2.635863 0.922487 -1.236397 4 1 0 2.047094 -0.777899 1.216684 5 6 0 1.837333 -0.099543 0.406223 6 6 0 0.404837 0.358039 0.300881 7 6 0 -0.527824 -0.813900 -0.066663 8 6 0 -1.993845 -0.463453 -0.183233 9 6 0 -2.539393 0.721318 -0.011267 10 1 0 -3.595437 0.871594 -0.132011 11 1 0 -1.969611 1.595097 0.239454 12 1 0 -2.626658 -1.291768 -0.453743 13 1 0 -0.195591 -1.239068 -1.010725 14 1 0 -0.419063 -1.603105 0.674809 15 1 0 0.091800 0.774745 1.254336 16 1 0 0.318732 1.139863 -0.446248 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4908026 1.5431272 1.4564118 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 215.4371739791 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\anti_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012544 -0.001120 -0.003201 Ang= 1.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722622. 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) = -231.690905547 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 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 -0.001393454 -0.000803575 -0.001228533 2 1 0.000149183 0.000164146 0.000125695 3 1 0.000310086 -0.000109864 0.000226043 4 1 -0.000079211 -0.000246976 -0.000225402 5 6 0.000130300 0.002085963 0.001097143 6 6 0.001175858 -0.002551240 0.000574810 7 6 -0.000810583 0.002225868 -0.000428667 8 6 0.000040652 0.000188046 -0.001341322 9 6 0.000272064 -0.001813281 -0.000621462 10 1 0.000097411 0.000425852 0.000330175 11 1 -0.000187250 0.000464475 0.000698664 12 1 0.000058895 0.000291952 0.000811978 13 1 0.000114132 -0.000521270 0.000223892 14 1 0.000009992 -0.000480395 0.000157653 15 1 0.000386023 -0.000006857 -0.000510896 16 1 -0.000274101 0.000687155 0.000110230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551240 RMS 0.000828648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001443587 RMS 0.000433276 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 5 6 DE= -1.69D-04 DEPred=-2.62D-04 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1587D+00 Trust test= 6.44D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00225 0.00323 0.01258 0.01673 Eigenvalues --- 0.02627 0.02682 0.02693 0.03650 0.03935 Eigenvalues --- 0.04182 0.05225 0.05317 0.09000 0.09774 Eigenvalues --- 0.12737 0.13105 0.14752 0.15997 0.16000 Eigenvalues --- 0.16002 0.16039 0.16274 0.20538 0.21949 Eigenvalues --- 0.22047 0.25867 0.27890 0.28551 0.33095 Eigenvalues --- 0.36804 0.37219 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37384 0.38239 Eigenvalues --- 0.54217 0.58375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.35018443D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74022 0.24639 0.01339 Iteration 1 RMS(Cart)= 0.02206258 RMS(Int)= 0.00019345 Iteration 2 RMS(Cart)= 0.00028345 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 -0.00007 0.00008 -0.00034 -0.00026 2.02838 R2 2.03102 -0.00005 0.00020 -0.00047 -0.00027 2.03075 R3 2.48470 0.00144 0.00052 0.00211 0.00263 2.48733 R4 2.03618 -0.00032 0.00029 -0.00130 -0.00101 2.03518 R5 2.84874 0.00119 -0.00023 0.00511 0.00488 2.85362 R6 2.91434 0.00038 -0.00060 0.00213 0.00153 2.91587 R7 2.05339 -0.00034 0.00048 -0.00179 -0.00131 2.05207 R8 2.05004 -0.00062 0.00030 -0.00218 -0.00187 2.04816 R9 2.85694 0.00039 -0.00124 0.00407 0.00282 2.85976 R10 2.05485 -0.00040 0.00052 -0.00184 -0.00133 2.05353 R11 2.05664 -0.00028 -0.00041 -0.00049 -0.00091 2.05573 R12 2.48618 0.00098 0.00048 0.00136 0.00185 2.48802 R13 2.03506 -0.00002 0.00034 -0.00070 -0.00037 2.03469 R14 2.02861 -0.00002 0.00011 -0.00025 -0.00014 2.02847 R15 2.02739 -0.00004 0.00051 -0.00095 -0.00045 2.02694 A1 2.02690 0.00041 -0.00192 0.00568 0.00376 2.03066 A2 2.12752 -0.00008 0.00060 -0.00164 -0.00105 2.12647 A3 2.12877 -0.00033 0.00133 -0.00404 -0.00272 2.12605 A4 2.08758 0.00025 -0.00006 0.00075 0.00071 2.08829 A5 2.18167 -0.00076 0.00168 -0.00625 -0.00454 2.17713 A6 2.01379 0.00051 -0.00159 0.00542 0.00385 2.01764 A7 1.93978 -0.00095 0.00255 -0.00764 -0.00509 1.93469 A8 1.90588 0.00069 0.00090 0.00322 0.00412 1.91000 A9 1.92017 0.00010 -0.00104 -0.00020 -0.00125 1.91892 A10 1.90320 -0.00007 -0.00102 0.00078 -0.00023 1.90297 A11 1.91296 0.00033 0.00033 -0.00014 0.00018 1.91314 A12 1.88080 -0.00006 -0.00188 0.00438 0.00250 1.88331 A13 2.01381 -0.00089 -0.00211 -0.00168 -0.00381 2.01000 A14 1.89575 0.00012 0.00094 -0.00036 0.00057 1.89632 A15 1.90525 0.00006 0.00016 -0.00234 -0.00219 1.90306 A16 1.89649 0.00039 0.00114 0.00145 0.00259 1.89908 A17 1.89392 0.00025 0.00126 -0.00286 -0.00161 1.89231 A18 1.85191 0.00014 -0.00136 0.00657 0.00522 1.85713 A19 2.21526 -0.00049 -0.00095 -0.00092 -0.00189 2.21337 A20 1.99423 0.00015 0.00002 0.00119 0.00119 1.99542 A21 2.07353 0.00034 0.00096 -0.00009 0.00086 2.07439 A22 2.11681 -0.00015 0.00130 -0.00321 -0.00190 2.11492 A23 2.14571 -0.00032 0.00028 -0.00225 -0.00196 2.14375 A24 2.02054 0.00048 -0.00160 0.00557 0.00398 2.02452 D1 -0.00586 0.00009 -0.00029 0.00389 0.00359 -0.00227 D2 -3.12820 0.00003 -0.00656 0.00886 0.00231 -3.12589 D3 3.13780 0.00017 -0.00094 0.00651 0.00557 -3.13982 D4 0.01546 0.00011 -0.00721 0.01148 0.00428 0.01974 D5 1.96243 0.00015 0.03732 -0.00642 0.03092 1.99335 D6 -2.22044 -0.00009 0.03827 -0.00816 0.03010 -2.19034 D7 -0.15960 0.00031 0.03591 -0.00102 0.03489 -0.12471 D8 -1.16063 0.00009 0.03129 -0.00160 0.02970 -1.13093 D9 0.93969 -0.00015 0.03224 -0.00334 0.02889 0.96857 D10 3.00052 0.00025 0.02988 0.00380 0.03368 3.03420 D11 3.13078 0.00000 -0.01743 -0.00655 -0.02399 3.10680 D12 -1.01880 -0.00002 -0.01670 -0.00611 -0.02281 -1.04161 D13 0.99316 0.00025 -0.01772 0.00024 -0.01748 0.97568 D14 1.02888 -0.00021 -0.01950 -0.00627 -0.02577 1.00312 D15 -3.12070 -0.00023 -0.01877 -0.00583 -0.02459 3.13789 D16 -1.10873 0.00004 -0.01978 0.00052 -0.01926 -1.12800 D17 -1.02617 -0.00029 -0.01683 -0.01194 -0.02876 -1.05493 D18 1.10744 -0.00030 -0.01610 -0.01149 -0.02759 1.07985 D19 3.11940 -0.00003 -0.01711 -0.00514 -0.02226 3.09714 D20 0.00592 -0.00021 0.01191 -0.00347 0.00843 0.01435 D21 3.12759 0.00031 0.01908 0.00721 0.02629 -3.12931 D22 -2.12728 -0.00005 0.01129 -0.00294 0.00835 -2.11894 D23 0.99439 0.00048 0.01846 0.00774 0.02620 1.02059 D24 2.14957 -0.00056 0.01162 -0.00995 0.00167 2.15124 D25 -1.01194 -0.00003 0.01878 0.00073 0.01952 -0.99242 D26 3.12474 0.00066 0.00602 0.00949 0.01550 3.14024 D27 0.00094 -0.00037 -0.00391 0.00158 -0.00233 -0.00140 D28 0.00387 0.00011 -0.00144 -0.00164 -0.00307 0.00080 D29 -3.11993 -0.00092 -0.01137 -0.00954 -0.02091 -3.14084 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.065887 0.001800 NO RMS Displacement 0.022119 0.001200 NO Predicted change in Energy=-6.598098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786395 -0.293652 -0.226621 2 1 0 -3.776868 0.103618 -0.111425 3 1 0 -2.661191 -1.052514 -0.977138 4 1 0 -1.946108 0.884020 1.257260 5 6 0 -1.780895 0.122536 0.513816 6 6 0 -0.360391 -0.375733 0.394583 7 6 0 0.577297 0.749343 -0.091036 8 6 0 2.037659 0.367738 -0.199941 9 6 0 2.567021 -0.809447 0.059793 10 1 0 3.620911 -0.981226 -0.049949 11 1 0 1.985797 -1.648347 0.389824 12 1 0 2.681395 1.165877 -0.528407 13 1 0 0.232064 1.094677 -1.061826 14 1 0 0.493149 1.597761 0.584623 15 1 0 -0.018610 -0.728174 1.363177 16 1 0 -0.317678 -1.208948 -0.297257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073373 0.000000 3 H 1.074628 1.825057 0.000000 4 H 2.072413 2.415369 3.042046 0.000000 5 C 1.316241 2.091696 2.092513 1.076969 0.000000 6 C 2.505619 3.486851 2.762848 2.201293 1.510072 7 C 3.524294 4.401833 3.810469 2.864196 2.513922 8 C 4.869255 5.821195 4.969944 4.273217 3.892419 9 C 5.385828 6.411547 5.335589 4.966900 4.469799 10 H 6.446514 7.477151 6.350557 6.014951 5.542168 11 H 4.998902 6.043917 4.880380 4.756596 4.164057 12 H 5.667277 6.558310 5.802228 4.968082 4.699661 13 H 3.425801 4.237569 3.603960 3.188569 2.734905 14 H 3.871817 4.577116 4.406010 2.629039 2.711564 15 H 3.221320 4.121993 3.544786 2.515082 2.133253 16 H 2.633879 3.704505 2.445151 3.073894 2.138151 6 7 8 9 10 6 C 0.000000 7 C 1.543011 0.000000 8 C 2.580088 1.513320 0.000000 9 C 2.978244 2.532109 1.316606 0.000000 10 H 4.051543 3.501448 2.085399 1.073422 0.000000 11 H 2.669114 2.822059 2.101216 1.072611 1.819903 12 H 3.532837 2.189068 1.076714 2.064211 2.392000 13 H 2.152727 1.086680 2.128722 3.214925 4.100921 14 H 2.158548 1.087847 2.124620 3.220411 4.103261 15 H 1.085911 2.157058 2.805816 2.896706 3.912425 16 H 1.083842 2.162964 2.836022 2.934038 3.952911 11 12 13 14 15 11 H 0.000000 12 H 3.040865 0.000000 13 H 3.564694 2.507754 0.000000 14 H 3.578151 2.492746 1.741279 0.000000 15 H 2.410764 3.802045 3.044053 2.505597 0.000000 16 H 2.443594 3.832449 2.488668 3.051684 1.754317 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 2.812924 0.255461 -0.396337 2 1 0 3.811997 -0.117950 -0.275726 3 1 0 2.656254 0.946235 -1.204490 4 1 0 2.030505 -0.802637 1.204645 5 6 0 1.833993 -0.109161 0.404434 6 6 0 0.403464 0.359057 0.283291 7 6 0 -0.529842 -0.815027 -0.079133 8 6 0 -1.998178 -0.462674 -0.179019 9 6 0 -2.538064 0.725468 -0.004972 10 1 0 -3.596982 0.873875 -0.099328 11 1 0 -1.960911 1.596685 0.236625 12 1 0 -2.638385 -1.293945 -0.420753 13 1 0 -0.205566 -1.237077 -1.026547 14 1 0 -0.414864 -1.601902 0.663172 15 1 0 0.082473 0.788045 1.227821 16 1 0 0.329697 1.129939 -0.475005 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5586610 1.5418339 1.4522224 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 215.3697443365 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= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\anti_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002208 0.000371 0.000544 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722622. 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) = -231.690968085 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000162293 -0.000037232 0.000239772 2 1 -0.000022673 -0.000063015 0.000006631 3 1 -0.000004361 0.000104156 -0.000074097 4 1 0.000181083 -0.000002466 -0.000022103 5 6 -0.000206319 -0.000138712 -0.000474938 6 6 -0.000263887 -0.000180854 0.000328742 7 6 0.000338790 0.000418494 0.000076617 8 6 -0.000023352 -0.000274791 0.000043415 9 6 -0.000067149 0.000227960 -0.000004632 10 1 -0.000008849 -0.000029071 -0.000003543 11 1 -0.000026570 -0.000018466 0.000000651 12 1 -0.000001339 0.000082209 -0.000076109 13 1 -0.000011819 -0.000062214 0.000057974 14 1 0.000016759 -0.000056968 -0.000056129 15 1 0.000108749 0.000021228 -0.000030435 16 1 -0.000171357 0.000009741 -0.000011817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474938 RMS 0.000154028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000328890 RMS 0.000086980 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 5 6 7 DE= -6.25D-05 DEPred=-6.60D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.0363D+00 3.5452D-01 Trust test= 9.48D-01 RLast= 1.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00227 0.00325 0.01267 0.01674 Eigenvalues --- 0.02678 0.02691 0.02743 0.03791 0.03958 Eigenvalues --- 0.04087 0.05114 0.05327 0.08958 0.09707 Eigenvalues --- 0.12399 0.13072 0.15105 0.15999 0.16001 Eigenvalues --- 0.16037 0.16109 0.16297 0.20774 0.21955 Eigenvalues --- 0.22085 0.25655 0.27864 0.28886 0.33091 Eigenvalues --- 0.36684 0.37214 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37254 0.37365 0.38269 Eigenvalues --- 0.54209 0.58979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.31491500D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91460 0.06007 0.02966 -0.00432 Iteration 1 RMS(Cart)= 0.00454509 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02838 0.00000 0.00003 -0.00002 0.00001 2.02839 R2 2.03075 -0.00002 0.00004 -0.00008 -0.00004 2.03072 R3 2.48733 -0.00020 -0.00018 -0.00027 -0.00045 2.48689 R4 2.03518 -0.00004 0.00012 -0.00023 -0.00011 2.03506 R5 2.85362 -0.00017 -0.00051 0.00001 -0.00049 2.85313 R6 2.91587 0.00033 -0.00020 0.00136 0.00116 2.91703 R7 2.05207 0.00000 0.00016 -0.00012 0.00004 2.05211 R8 2.04816 -0.00001 0.00020 -0.00023 -0.00003 2.04814 R9 2.85976 -0.00012 -0.00038 0.00001 -0.00038 2.85939 R10 2.05353 -0.00007 0.00016 -0.00028 -0.00012 2.05341 R11 2.05573 -0.00008 0.00005 -0.00019 -0.00014 2.05559 R12 2.48802 -0.00020 -0.00010 -0.00038 -0.00048 2.48754 R13 2.03469 0.00008 0.00006 0.00017 0.00023 2.03493 R14 2.02847 0.00000 0.00002 -0.00001 0.00001 2.02848 R15 2.02694 0.00003 0.00009 -0.00002 0.00006 2.02700 A1 2.03066 -0.00005 -0.00053 0.00023 -0.00030 2.03036 A2 2.12647 0.00004 0.00016 0.00011 0.00026 2.12674 A3 2.12605 0.00001 0.00037 -0.00034 0.00004 2.12609 A4 2.08829 0.00012 -0.00006 0.00086 0.00079 2.08909 A5 2.17713 0.00010 0.00058 -0.00008 0.00050 2.17763 A6 2.01764 -0.00022 -0.00052 -0.00075 -0.00126 2.01637 A7 1.93469 0.00006 0.00069 -0.00063 0.00006 1.93475 A8 1.91000 0.00012 -0.00028 0.00179 0.00151 1.91151 A9 1.91892 -0.00018 0.00003 -0.00187 -0.00183 1.91709 A10 1.90297 -0.00012 -0.00007 -0.00035 -0.00042 1.90255 A11 1.91314 0.00010 0.00000 0.00039 0.00039 1.91353 A12 1.88331 0.00003 -0.00041 0.00072 0.00031 1.88362 A13 2.01000 -0.00006 0.00017 -0.00039 -0.00022 2.00978 A14 1.89632 -0.00006 0.00003 -0.00103 -0.00100 1.89532 A15 1.90306 0.00006 0.00022 0.00044 0.00066 1.90372 A16 1.89908 0.00003 -0.00012 -0.00012 -0.00025 1.89884 A17 1.89231 0.00002 0.00028 0.00018 0.00046 1.89278 A18 1.85713 0.00000 -0.00065 0.00105 0.00040 1.85753 A19 2.21337 -0.00006 0.00007 -0.00003 0.00005 2.21342 A20 1.99542 -0.00003 -0.00009 -0.00036 -0.00045 1.99497 A21 2.07439 0.00009 0.00001 0.00039 0.00040 2.07479 A22 2.11492 0.00005 0.00031 -0.00007 0.00025 2.11516 A23 2.14375 -0.00003 0.00020 -0.00035 -0.00014 2.14361 A24 2.02452 -0.00001 -0.00052 0.00041 -0.00010 2.02441 D1 -0.00227 -0.00003 -0.00033 0.00015 -0.00018 -0.00245 D2 -3.12589 -0.00006 -0.00080 -0.00168 -0.00248 -3.12837 D3 -3.13982 -0.00009 -0.00054 -0.00164 -0.00218 3.14118 D4 0.01974 -0.00012 -0.00100 -0.00348 -0.00448 0.01526 D5 1.99335 0.00005 -0.00049 0.00493 0.00443 1.99778 D6 -2.19034 0.00001 -0.00033 0.00525 0.00493 -2.18541 D7 -0.12471 0.00000 -0.00097 0.00610 0.00512 -0.11959 D8 -1.13093 0.00001 -0.00094 0.00315 0.00220 -1.12873 D9 0.96857 -0.00002 -0.00077 0.00347 0.00270 0.97127 D10 3.03420 -0.00003 -0.00142 0.00431 0.00289 3.03709 D11 3.10680 0.00012 0.00013 0.00594 0.00607 3.11287 D12 -1.04161 0.00007 0.00011 0.00471 0.00482 -1.03679 D13 0.97568 0.00008 -0.00053 0.00564 0.00511 0.98079 D14 1.00312 0.00001 0.00009 0.00434 0.00443 1.00755 D15 3.13789 -0.00003 0.00007 0.00311 0.00319 3.14108 D16 -1.12800 -0.00003 -0.00057 0.00404 0.00347 -1.12453 D17 -1.05493 -0.00001 0.00062 0.00345 0.00407 -1.05086 D18 1.07985 -0.00005 0.00060 0.00222 0.00283 1.08267 D19 3.09714 -0.00005 -0.00004 0.00315 0.00311 3.10025 D20 0.01435 -0.00007 -0.00093 -0.00945 -0.01038 0.00397 D21 -3.12931 -0.00008 -0.00148 -0.00930 -0.01078 -3.14008 D22 -2.11894 0.00002 -0.00099 -0.00773 -0.00873 -2.12767 D23 1.02059 0.00001 -0.00154 -0.00758 -0.00913 1.01146 D24 2.15124 -0.00001 -0.00031 -0.00901 -0.00932 2.14192 D25 -0.99242 -0.00002 -0.00086 -0.00886 -0.00972 -1.00214 D26 3.14024 -0.00002 -0.00046 -0.00004 -0.00050 3.13974 D27 -0.00140 0.00000 -0.00010 -0.00020 -0.00029 -0.00169 D28 0.00080 0.00000 0.00011 -0.00020 -0.00008 0.00071 D29 -3.14084 0.00001 0.00047 -0.00035 0.00012 -3.14072 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.018478 0.001800 NO RMS Displacement 0.004542 0.001200 NO Predicted change in Energy=-2.772308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786319 -0.295405 -0.227497 2 1 0 -3.777400 0.100330 -0.112226 3 1 0 -2.660138 -1.053440 -0.978660 4 1 0 -1.946139 0.884787 1.254734 5 6 0 -1.781144 0.122846 0.511797 6 6 0 -0.360617 -0.375082 0.394735 7 6 0 0.578387 0.751079 -0.087767 8 6 0 2.037488 0.367011 -0.202020 9 6 0 2.566542 -0.809303 0.060967 10 1 0 3.619550 -0.983388 -0.053544 11 1 0 1.985807 -1.645630 0.398411 12 1 0 2.680257 1.162887 -0.538186 13 1 0 0.231391 1.100282 -1.056473 14 1 0 0.497249 1.596956 0.591317 15 1 0 -0.019426 -0.729607 1.362800 16 1 0 -0.318329 -1.206793 -0.298914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073377 0.000000 3 H 1.074609 1.824876 0.000000 4 H 2.072622 2.416085 3.042132 0.000000 5 C 1.316004 2.091638 2.092306 1.076909 0.000000 6 C 2.505504 3.486752 2.763003 2.200170 1.509813 7 C 3.526457 4.404197 3.812876 2.862415 2.514267 8 C 4.869143 5.821693 4.968756 4.273115 3.892442 9 C 5.385204 6.411165 5.334662 4.965815 4.469287 10 H 6.445055 7.476146 6.347852 6.014862 5.541738 11 H 4.998805 6.043483 4.881784 4.753577 4.162965 12 H 5.666268 6.558339 5.798788 4.969451 4.699814 13 H 3.426618 4.238149 3.606315 3.182727 2.732242 14 H 3.877280 4.583392 4.411181 2.630104 2.714847 15 H 3.220756 4.121513 3.544103 2.515983 2.134135 16 H 2.631863 3.702513 2.443285 3.072181 2.136591 6 7 8 9 10 6 C 0.000000 7 C 1.543624 0.000000 8 C 2.580257 1.513122 0.000000 9 C 2.977954 2.531733 1.316349 0.000000 10 H 4.051261 3.501174 2.085316 1.073426 0.000000 11 H 2.668334 2.821597 2.100931 1.072644 1.819875 12 H 3.533073 2.188680 1.076837 2.064327 2.392413 13 H 2.152481 1.086619 2.128324 3.216849 4.102093 14 H 2.159516 1.087771 2.124732 3.217659 4.101559 15 H 1.085932 2.157302 2.807513 2.896265 3.913129 16 H 1.083827 2.163780 2.834805 2.934279 3.951835 11 12 13 14 15 11 H 0.000000 12 H 3.040927 0.000000 13 H 3.568570 2.503895 0.000000 14 H 3.573147 2.495940 1.741429 0.000000 15 H 2.406263 3.805728 3.043728 2.505001 0.000000 16 H 2.447014 3.829380 2.489715 3.052652 1.754521 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 2.812946 0.256630 -0.396654 2 1 0 3.812496 -0.115495 -0.275988 3 1 0 2.655625 0.946742 -1.205221 4 1 0 2.030044 -0.804323 1.202473 5 6 0 1.834087 -0.110109 0.402847 6 6 0 0.403729 0.358306 0.283702 7 6 0 -0.530982 -0.816311 -0.075971 8 6 0 -1.998134 -0.461584 -0.181658 9 6 0 -2.537380 0.726051 -0.004136 10 1 0 -3.595524 0.876626 -0.103652 11 1 0 -1.960334 1.595136 0.245408 12 1 0 -2.637751 -1.291035 -0.431615 13 1 0 -0.204724 -1.241864 -1.021065 14 1 0 -0.419297 -1.600606 0.669450 15 1 0 0.083178 0.789180 1.227546 16 1 0 0.330698 1.127741 -0.476113 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5504733 1.5419720 1.4522588 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 215.3740624422 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\anti_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 0.000013 0.000087 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970328 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 -0.000010454 0.000022061 -0.000076601 2 1 0.000005988 -0.000005760 -0.000004152 3 1 -0.000017259 -0.000022131 0.000015211 4 1 -0.000011977 0.000030275 0.000003638 5 6 0.000037223 -0.000036294 0.000190384 6 6 -0.000057710 -0.000000829 -0.000026676 7 6 0.000054325 0.000025669 -0.000060340 8 6 -0.000036497 0.000109478 -0.000077276 9 6 0.000058010 -0.000094361 0.000048674 10 1 -0.000006535 -0.000007173 0.000017195 11 1 -0.000006102 -0.000012002 -0.000022592 12 1 0.000003776 -0.000000574 -0.000002412 13 1 0.000019944 0.000008542 0.000034053 14 1 -0.000038271 -0.000042449 -0.000009600 15 1 -0.000090405 0.000025075 -0.000006002 16 1 0.000095944 0.000000473 -0.000023505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190384 RMS 0.000049476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000128339 RMS 0.000034267 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 5 6 7 8 DE= -2.24D-06 DEPred=-2.77D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 4.0363D+00 8.8093D-02 Trust test= 8.09D-01 RLast= 2.94D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00217 0.00323 0.01305 0.01670 Eigenvalues --- 0.02672 0.02679 0.02832 0.03796 0.03958 Eigenvalues --- 0.04330 0.05109 0.05328 0.08958 0.09661 Eigenvalues --- 0.13032 0.14075 0.15139 0.15994 0.16002 Eigenvalues --- 0.16007 0.16244 0.16401 0.20774 0.21994 Eigenvalues --- 0.22229 0.25335 0.27697 0.28424 0.33119 Eigenvalues --- 0.36535 0.37188 0.37227 0.37228 0.37230 Eigenvalues --- 0.37230 0.37235 0.37316 0.37374 0.38250 Eigenvalues --- 0.54286 0.60075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.76304081D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83039 0.15815 0.00948 0.00126 0.00072 Iteration 1 RMS(Cart)= 0.00068178 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02839 -0.00001 0.00000 -0.00002 -0.00002 2.02837 R2 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03072 R3 2.48689 0.00006 0.00005 0.00001 0.00006 2.48695 R4 2.03506 0.00003 0.00003 0.00002 0.00005 2.03512 R5 2.85313 0.00000 0.00003 -0.00008 -0.00004 2.85309 R6 2.91703 0.00004 -0.00022 0.00041 0.00020 2.91722 R7 2.05211 -0.00004 0.00001 -0.00010 -0.00009 2.05203 R8 2.04814 0.00002 0.00003 0.00002 0.00004 2.04818 R9 2.85939 0.00002 0.00002 -0.00002 0.00001 2.85939 R10 2.05341 -0.00003 0.00004 -0.00012 -0.00008 2.05333 R11 2.05559 -0.00004 0.00003 -0.00012 -0.00009 2.05550 R12 2.48754 0.00013 0.00006 0.00011 0.00017 2.48771 R13 2.03493 0.00000 -0.00003 0.00006 0.00002 2.03495 R14 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02847 R15 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 A1 2.03036 -0.00001 0.00000 -0.00009 -0.00010 2.03026 A2 2.12674 0.00000 -0.00003 0.00004 0.00001 2.12675 A3 2.12609 0.00001 0.00003 0.00005 0.00008 2.12617 A4 2.08909 0.00001 -0.00014 0.00019 0.00005 2.08914 A5 2.17763 -0.00003 -0.00002 -0.00006 -0.00008 2.17755 A6 2.01637 0.00003 0.00016 -0.00014 0.00002 2.01639 A7 1.93475 0.00007 0.00007 0.00024 0.00031 1.93506 A8 1.91151 -0.00010 -0.00029 -0.00038 -0.00067 1.91084 A9 1.91709 0.00007 0.00031 0.00028 0.00059 1.91768 A10 1.90255 0.00004 0.00007 0.00004 0.00010 1.90265 A11 1.91353 -0.00009 -0.00006 -0.00030 -0.00037 1.91317 A12 1.88362 0.00002 -0.00009 0.00012 0.00002 1.88364 A13 2.00978 -0.00001 0.00006 -0.00008 -0.00002 2.00975 A14 1.89532 0.00003 0.00017 0.00000 0.00017 1.89549 A15 1.90372 -0.00004 -0.00009 -0.00024 -0.00033 1.90339 A16 1.89884 -0.00001 0.00002 0.00000 0.00002 1.89886 A17 1.89278 0.00004 -0.00005 0.00029 0.00024 1.89302 A18 1.85753 0.00000 -0.00013 0.00004 -0.00009 1.85745 A19 2.21342 -0.00003 0.00001 -0.00014 -0.00014 2.21328 A20 1.99497 0.00002 0.00006 0.00000 0.00006 1.99503 A21 2.07479 0.00001 -0.00007 0.00015 0.00008 2.07487 A22 2.11516 0.00002 -0.00001 0.00013 0.00012 2.11528 A23 2.14361 -0.00001 0.00005 -0.00009 -0.00004 2.14356 A24 2.02441 -0.00001 -0.00004 -0.00004 -0.00007 2.02434 D1 -0.00245 -0.00001 -0.00001 -0.00069 -0.00070 -0.00315 D2 -3.12837 0.00001 0.00034 0.00008 0.00042 -3.12795 D3 3.14118 0.00002 0.00030 -0.00035 -0.00005 3.14114 D4 0.01526 0.00004 0.00065 0.00042 0.00107 0.01633 D5 1.99778 -0.00003 -0.00066 0.00082 0.00017 1.99795 D6 -2.18541 0.00000 -0.00073 0.00078 0.00005 -2.18536 D7 -0.11959 0.00000 -0.00083 0.00086 0.00003 -0.11956 D8 -1.12873 -0.00001 -0.00032 0.00156 0.00124 -1.12748 D9 0.97127 0.00002 -0.00039 0.00151 0.00113 0.97240 D10 3.03709 0.00002 -0.00049 0.00160 0.00111 3.03819 D11 3.11287 -0.00004 -0.00086 0.00098 0.00012 3.11298 D12 -1.03679 -0.00003 -0.00066 0.00092 0.00026 -1.03653 D13 0.98079 -0.00005 -0.00077 0.00084 0.00007 0.98087 D14 1.00755 0.00002 -0.00058 0.00127 0.00069 1.00824 D15 3.14108 0.00002 -0.00038 0.00122 0.00084 -3.14127 D16 -1.12453 0.00001 -0.00049 0.00114 0.00065 -1.12388 D17 -1.05086 0.00003 -0.00047 0.00128 0.00081 -1.05004 D18 1.08267 0.00003 -0.00027 0.00123 0.00096 1.08363 D19 3.10025 0.00002 -0.00037 0.00115 0.00077 3.10103 D20 0.00397 0.00002 0.00190 -0.00174 0.00017 0.00414 D21 -3.14008 0.00003 0.00179 -0.00096 0.00083 -3.13926 D22 -2.12767 -0.00001 0.00162 -0.00168 -0.00006 -2.12773 D23 1.01146 0.00000 0.00151 -0.00091 0.00060 1.01206 D24 2.14192 -0.00002 0.00179 -0.00189 -0.00010 2.14182 D25 -1.00214 -0.00001 0.00168 -0.00111 0.00057 -1.00157 D26 3.13974 0.00002 -0.00008 0.00081 0.00074 3.14047 D27 -0.00169 0.00003 0.00004 0.00091 0.00095 -0.00074 D28 0.00071 0.00001 0.00004 0.00001 0.00005 0.00076 D29 -3.14072 0.00002 0.00015 0.00010 0.00026 -3.14046 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002630 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.507586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786338 -0.295784 -0.227371 2 1 0 -3.777439 0.099952 -0.112357 3 1 0 -2.660272 -1.054531 -0.977838 4 1 0 -1.946124 0.885520 1.254070 5 6 0 -1.781220 0.122808 0.511864 6 6 0 -0.360619 -0.374815 0.394691 7 6 0 0.578567 0.751353 -0.087768 8 6 0 2.037610 0.367080 -0.202126 9 6 0 2.566348 -0.809535 0.060610 10 1 0 3.619386 -0.983826 -0.053225 11 1 0 1.985184 -1.645995 0.397019 12 1 0 2.680660 1.163095 -0.537464 13 1 0 0.231632 1.100918 -1.056316 14 1 0 0.497303 1.596964 0.591553 15 1 0 -0.019936 -0.729067 1.362982 16 1 0 -0.317586 -1.206608 -0.298851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073367 0.000000 3 H 1.074611 1.824815 0.000000 4 H 2.072705 2.416186 3.042239 0.000000 5 C 1.316036 2.091666 2.092384 1.076937 0.000000 6 C 2.505457 3.486712 2.763015 2.200182 1.509789 7 C 3.526836 4.404511 3.813597 2.862271 2.514601 8 C 4.869343 5.821874 4.969185 4.273105 3.892674 9 C 5.384990 6.410984 5.334413 4.965880 4.469255 10 H 6.444923 7.476035 6.347757 6.014847 5.541706 11 H 4.998035 6.042815 4.880607 4.753766 4.162649 12 H 5.666794 6.558814 5.799772 4.969283 4.700177 13 H 3.427254 4.238590 3.607663 3.182280 2.732666 14 H 3.877555 4.583662 4.411768 2.629719 2.714987 15 H 3.220239 4.121011 3.543549 2.515742 2.133592 16 H 2.632384 3.703034 2.443835 3.072572 2.137014 6 7 8 9 10 6 C 0.000000 7 C 1.543727 0.000000 8 C 2.580330 1.513126 0.000000 9 C 2.977873 2.531731 1.316441 0.000000 10 H 4.051169 3.501232 2.085459 1.073418 0.000000 11 H 2.668088 2.821501 2.100999 1.072655 1.819836 12 H 3.533195 2.188734 1.076849 2.064468 2.392690 13 H 2.152666 1.086575 2.128312 3.216869 4.102344 14 H 2.159328 1.087721 2.124873 3.217776 4.101661 15 H 1.085885 2.157435 2.807952 2.896810 3.913465 16 H 1.083850 2.163621 2.834219 2.933250 3.950913 11 12 13 14 15 11 H 0.000000 12 H 3.041041 0.000000 13 H 3.568284 2.504159 0.000000 14 H 3.573292 2.495991 1.741297 0.000000 15 H 2.407145 3.805941 3.043868 2.504608 0.000000 16 H 2.445413 3.829087 2.489993 3.052356 1.754517 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 2.812957 0.257055 -0.396560 2 1 0 3.812504 -0.115217 -0.276410 3 1 0 2.655752 0.948376 -1.204119 4 1 0 2.030048 -0.805876 1.201356 5 6 0 1.834183 -0.110393 0.402773 6 6 0 0.403775 0.357859 0.283880 7 6 0 -0.531211 -0.816515 -0.076312 8 6 0 -1.998296 -0.461445 -0.181844 9 6 0 -2.537153 0.726411 -0.003942 10 1 0 -3.595308 0.877367 -0.102657 11 1 0 -1.959639 1.595380 0.244975 12 1 0 -2.638236 -1.290796 -0.431360 13 1 0 -0.205089 -1.241933 -1.021463 14 1 0 -0.419401 -1.600927 0.668896 15 1 0 0.083825 0.788005 1.228207 16 1 0 0.330003 1.127784 -0.475400 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521924 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 215.3697058637 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\anti_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 -0.000011 0.000024 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970552 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000017006 -0.000013152 0.000000474 2 1 -0.000001501 0.000001696 0.000001403 3 1 0.000002487 0.000000363 0.000002555 4 1 -0.000012585 -0.000010688 0.000010615 5 6 0.000031175 0.000042777 -0.000015952 6 6 -0.000005728 -0.000022180 -0.000007241 7 6 -0.000019526 -0.000006970 -0.000025590 8 6 0.000011294 0.000021921 0.000030819 9 6 0.000001365 -0.000009156 -0.000000348 10 1 -0.000002854 0.000001908 -0.000006943 11 1 0.000000443 0.000006220 0.000000792 12 1 -0.000001476 -0.000014732 -0.000003019 13 1 -0.000008562 -0.000002294 0.000003875 14 1 0.000008676 -0.000003195 0.000004910 15 1 0.000003139 0.000002736 0.000002905 16 1 0.000010658 0.000004746 0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042777 RMS 0.000012848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013273 RMS 0.000005890 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 5 6 7 8 9 DE= -2.25D-07 DEPred=-2.51D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 3.76D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00213 0.00327 0.01437 0.01750 Eigenvalues --- 0.02669 0.02726 0.02896 0.03804 0.03988 Eigenvalues --- 0.04218 0.05102 0.05329 0.08892 0.09611 Eigenvalues --- 0.12806 0.14208 0.15025 0.15999 0.16000 Eigenvalues --- 0.16015 0.16207 0.16375 0.20737 0.21977 Eigenvalues --- 0.22311 0.25216 0.27818 0.28669 0.33187 Eigenvalues --- 0.36466 0.37154 0.37226 0.37230 0.37230 Eigenvalues --- 0.37234 0.37260 0.37326 0.37341 0.38314 Eigenvalues --- 0.54464 0.59313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.21530455D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85170 0.11966 0.02793 0.00113 -0.00041 Iteration 1 RMS(Cart)= 0.00023596 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R2 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R3 2.48695 0.00001 0.00000 0.00001 0.00001 2.48696 R4 2.03512 0.00000 0.00000 0.00001 0.00001 2.03512 R5 2.85309 0.00000 0.00002 -0.00001 0.00001 2.85310 R6 2.91722 -0.00001 -0.00006 0.00005 -0.00002 2.91721 R7 2.05203 0.00000 0.00001 -0.00001 0.00000 2.05202 R8 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R9 2.85939 0.00001 0.00001 0.00001 0.00002 2.85941 R10 2.05333 0.00000 0.00002 -0.00003 -0.00001 2.05332 R11 2.05550 0.00000 0.00002 -0.00002 0.00000 2.05549 R12 2.48771 0.00000 -0.00001 0.00002 0.00000 2.48771 R13 2.03495 -0.00001 -0.00001 -0.00001 -0.00002 2.03493 R14 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R15 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 A1 2.03026 0.00000 0.00002 -0.00001 0.00002 2.03028 A2 2.12675 0.00000 -0.00001 0.00001 0.00000 2.12675 A3 2.12617 0.00000 -0.00001 0.00000 -0.00001 2.12616 A4 2.08914 -0.00001 -0.00003 -0.00001 -0.00004 2.08910 A5 2.17755 0.00000 0.00000 -0.00001 -0.00001 2.17754 A6 2.01639 0.00001 0.00003 0.00003 0.00006 2.01645 A7 1.93506 -0.00001 -0.00005 0.00002 -0.00003 1.93503 A8 1.91084 0.00000 0.00005 -0.00012 -0.00007 1.91077 A9 1.91768 0.00001 -0.00003 0.00019 0.00016 1.91784 A10 1.90265 0.00000 0.00000 -0.00003 -0.00003 1.90262 A11 1.91317 0.00000 0.00004 -0.00011 -0.00006 1.91310 A12 1.88364 0.00000 -0.00001 0.00004 0.00003 1.88367 A13 2.00975 -0.00001 0.00002 -0.00004 -0.00002 2.00973 A14 1.89549 -0.00001 0.00000 -0.00001 0.00000 1.89549 A15 1.90339 0.00001 0.00003 -0.00007 -0.00003 1.90336 A16 1.89886 0.00001 0.00000 0.00010 0.00010 1.89896 A17 1.89302 -0.00001 -0.00005 -0.00003 -0.00008 1.89294 A18 1.85745 0.00000 0.00000 0.00004 0.00004 1.85749 A19 2.21328 0.00000 0.00002 -0.00004 -0.00002 2.21326 A20 1.99503 0.00001 0.00000 0.00005 0.00005 1.99508 A21 2.07487 -0.00001 -0.00003 0.00000 -0.00003 2.07484 A22 2.11528 0.00000 -0.00003 0.00001 -0.00001 2.11527 A23 2.14356 0.00000 0.00001 -0.00003 -0.00001 2.14355 A24 2.02434 0.00000 0.00001 0.00001 0.00003 2.02437 D1 -0.00315 0.00001 0.00011 0.00025 0.00035 -0.00280 D2 -3.12795 -0.00001 0.00002 -0.00040 -0.00038 -3.12833 D3 3.14114 0.00001 0.00007 0.00038 0.00045 3.14159 D4 0.01633 -0.00001 -0.00002 -0.00026 -0.00028 0.01605 D5 1.99795 0.00001 -0.00023 0.00061 0.00038 1.99833 D6 -2.18536 0.00000 -0.00023 0.00051 0.00028 -2.18507 D7 -0.11956 0.00001 -0.00023 0.00060 0.00037 -0.11919 D8 -1.12748 -0.00001 -0.00031 -0.00001 -0.00032 -1.12781 D9 0.97240 -0.00001 -0.00031 -0.00011 -0.00042 0.97198 D10 3.03819 0.00000 -0.00031 -0.00002 -0.00033 3.03786 D11 3.11298 -0.00001 -0.00015 -0.00010 -0.00025 3.11273 D12 -1.03653 0.00000 -0.00013 0.00000 -0.00014 -1.03666 D13 0.98087 0.00000 -0.00012 0.00001 -0.00011 0.98076 D14 1.00824 -0.00001 -0.00018 0.00005 -0.00013 1.00811 D15 -3.14127 0.00000 -0.00017 0.00015 -0.00002 -3.14129 D16 -1.12388 0.00000 -0.00015 0.00016 0.00001 -1.12386 D17 -1.05004 0.00000 -0.00019 0.00008 -0.00011 -1.05015 D18 1.08363 0.00000 -0.00018 0.00018 0.00000 1.08364 D19 3.10103 0.00001 -0.00016 0.00019 0.00003 3.10106 D20 0.00414 0.00000 0.00025 -0.00034 -0.00008 0.00406 D21 -3.13926 0.00000 0.00014 -0.00051 -0.00037 -3.13963 D22 -2.12773 0.00000 0.00024 -0.00038 -0.00014 -2.12786 D23 1.01206 0.00000 0.00013 -0.00056 -0.00043 1.01164 D24 2.14182 0.00000 0.00027 -0.00047 -0.00020 2.14162 D25 -1.00157 -0.00001 0.00015 -0.00064 -0.00049 -1.00206 D26 3.14047 -0.00001 -0.00012 -0.00013 -0.00025 3.14023 D27 -0.00074 -0.00001 -0.00012 -0.00008 -0.00020 -0.00095 D28 0.00076 0.00000 0.00000 0.00005 0.00005 0.00081 D29 -3.14046 0.00000 -0.00001 0.00010 0.00010 -3.14036 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.147766D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,5) 1.316 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5437 -DE/DX = 0.0 ! ! R7 R(6,15) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,16) 1.0839 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5131 -DE/DX = 0.0 ! ! R10 R(7,13) 1.0866 -DE/DX = 0.0 ! ! R11 R(7,14) 1.0877 -DE/DX = 0.0 ! ! R12 R(8,9) 1.3164 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0768 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3255 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.8538 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.8206 -DE/DX = 0.0 ! ! A4 A(1,5,4) 119.6988 -DE/DX = 0.0 ! ! A5 A(1,5,6) 124.7642 -DE/DX = 0.0 ! ! A6 A(4,5,6) 115.5306 -DE/DX = 0.0 ! ! A7 A(5,6,7) 110.8706 -DE/DX = 0.0 ! ! A8 A(5,6,15) 109.4829 -DE/DX = 0.0 ! ! A9 A(5,6,16) 109.8748 -DE/DX = 0.0 ! ! A10 A(7,6,15) 109.0141 -DE/DX = 0.0 ! ! A11 A(7,6,16) 109.6163 -DE/DX = 0.0 ! ! A12 A(15,6,16) 107.9249 -DE/DX = 0.0 ! ! A13 A(6,7,8) 115.1505 -DE/DX = 0.0 ! ! A14 A(6,7,13) 108.6037 -DE/DX = 0.0 ! ! A15 A(6,7,14) 109.0562 -DE/DX = 0.0 ! ! A16 A(8,7,13) 108.7968 -DE/DX = 0.0 ! ! A17 A(8,7,14) 108.4618 -DE/DX = 0.0 ! ! A18 A(13,7,14) 106.4238 -DE/DX = 0.0 ! ! A19 A(7,8,9) 126.8117 -DE/DX = 0.0 ! ! A20 A(7,8,12) 114.3068 -DE/DX = 0.0 ! ! A21 A(9,8,12) 118.8814 -DE/DX = 0.0 ! ! A22 A(8,9,10) 121.1966 -DE/DX = 0.0 ! ! A23 A(8,9,11) 122.8172 -DE/DX = 0.0 ! ! A24 A(10,9,11) 115.9862 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -0.1805 -DE/DX = 0.0 ! ! D2 D(2,1,5,6) -179.2185 -DE/DX = 0.0 ! ! D3 D(3,1,5,4) 179.9738 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 0.9358 -DE/DX = 0.0 ! ! D5 D(1,5,6,7) 114.4738 -DE/DX = 0.0 ! ! D6 D(1,5,6,15) -125.2118 -DE/DX = 0.0 ! ! D7 D(1,5,6,16) -6.8504 -DE/DX = 0.0 ! ! D8 D(4,5,6,7) -64.6001 -DE/DX = 0.0 ! ! D9 D(4,5,6,15) 55.7143 -DE/DX = 0.0 ! ! D10 D(4,5,6,16) 174.0757 -DE/DX = 0.0 ! ! D11 D(5,6,7,8) 178.3607 -DE/DX = 0.0 ! ! D12 D(5,6,7,13) -59.3886 -DE/DX = 0.0 ! ! D13 D(5,6,7,14) 56.1995 -DE/DX = 0.0 ! ! D14 D(15,6,7,8) 57.7678 -DE/DX = 0.0 ! ! D15 D(15,6,7,13) -179.9814 -DE/DX = 0.0 ! ! D16 D(15,6,7,14) -64.3934 -DE/DX = 0.0 ! ! D17 D(16,6,7,8) -60.1631 -DE/DX = 0.0 ! ! D18 D(16,6,7,13) 62.0876 -DE/DX = 0.0 ! ! D19 D(16,6,7,14) 177.6757 -DE/DX = 0.0 ! ! D20 D(6,7,8,9) 0.2372 -DE/DX = 0.0 ! ! D21 D(6,7,8,12) -179.8661 -DE/DX = 0.0 ! ! D22 D(13,7,8,9) -121.9098 -DE/DX = 0.0 ! ! D23 D(13,7,8,12) 57.987 -DE/DX = 0.0 ! ! D24 D(14,7,8,9) 122.7175 -DE/DX = 0.0 ! ! D25 D(14,7,8,12) -57.3858 -DE/DX = 0.0 ! ! D26 D(7,8,9,10) 179.9359 -DE/DX = 0.0 ! ! D27 D(7,8,9,11) -0.0425 -DE/DX = 0.0 ! ! D28 D(12,8,9,10) 0.0434 -DE/DX = 0.0 ! ! D29 D(12,8,9,11) -179.9351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786338 -0.295784 -0.227371 2 1 0 -3.777439 0.099952 -0.112357 3 1 0 -2.660272 -1.054531 -0.977838 4 1 0 -1.946124 0.885520 1.254070 5 6 0 -1.781220 0.122808 0.511864 6 6 0 -0.360619 -0.374815 0.394691 7 6 0 0.578567 0.751353 -0.087768 8 6 0 2.037610 0.367080 -0.202126 9 6 0 2.566348 -0.809535 0.060610 10 1 0 3.619386 -0.983826 -0.053225 11 1 0 1.985184 -1.645995 0.397019 12 1 0 2.680660 1.163095 -0.537464 13 1 0 0.231632 1.100918 -1.056316 14 1 0 0.497303 1.596964 0.591553 15 1 0 -0.019936 -0.729067 1.362982 16 1 0 -0.317586 -1.206608 -0.298851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073367 0.000000 3 H 1.074611 1.824815 0.000000 4 H 2.072705 2.416186 3.042239 0.000000 5 C 1.316036 2.091666 2.092384 1.076937 0.000000 6 C 2.505457 3.486712 2.763015 2.200182 1.509789 7 C 3.526836 4.404511 3.813597 2.862271 2.514601 8 C 4.869343 5.821874 4.969185 4.273105 3.892674 9 C 5.384990 6.410984 5.334413 4.965880 4.469255 10 H 6.444923 7.476035 6.347757 6.014847 5.541706 11 H 4.998035 6.042815 4.880607 4.753766 4.162649 12 H 5.666794 6.558814 5.799772 4.969283 4.700177 13 H 3.427254 4.238590 3.607663 3.182280 2.732666 14 H 3.877555 4.583662 4.411768 2.629719 2.714987 15 H 3.220239 4.121011 3.543549 2.515742 2.133592 16 H 2.632384 3.703034 2.443835 3.072572 2.137014 6 7 8 9 10 6 C 0.000000 7 C 1.543727 0.000000 8 C 2.580330 1.513126 0.000000 9 C 2.977873 2.531731 1.316441 0.000000 10 H 4.051169 3.501232 2.085459 1.073418 0.000000 11 H 2.668088 2.821501 2.100999 1.072655 1.819836 12 H 3.533195 2.188734 1.076849 2.064468 2.392690 13 H 2.152666 1.086575 2.128312 3.216869 4.102344 14 H 2.159328 1.087721 2.124873 3.217776 4.101661 15 H 1.085885 2.157435 2.807952 2.896810 3.913465 16 H 1.083850 2.163621 2.834219 2.933250 3.950913 11 12 13 14 15 11 H 0.000000 12 H 3.041041 0.000000 13 H 3.568284 2.504159 0.000000 14 H 3.573292 2.495991 1.741297 0.000000 15 H 2.407145 3.805941 3.043868 2.504608 0.000000 16 H 2.445413 3.829087 2.489993 3.052356 1.754517 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 2.812957 0.257055 -0.396560 2 1 0 3.812504 -0.115217 -0.276410 3 1 0 2.655752 0.948376 -1.204119 4 1 0 2.030048 -0.805876 1.201356 5 6 0 1.834183 -0.110393 0.402773 6 6 0 0.403775 0.357859 0.283880 7 6 0 -0.531211 -0.816515 -0.076312 8 6 0 -1.998296 -0.461445 -0.181844 9 6 0 -2.537153 0.726411 -0.003942 10 1 0 -3.595308 0.877367 -0.102657 11 1 0 -1.959639 1.595380 0.244975 12 1 0 -2.638236 -1.290796 -0.431360 13 1 0 -0.205089 -1.241933 -1.021463 14 1 0 -0.419401 -1.600927 0.668896 15 1 0 0.083825 0.788005 1.228207 16 1 0 0.330003 1.127784 -0.475400 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521924 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60016 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50648 -0.50330 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33335 0.34887 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42083 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61154 0.87161 0.89735 0.92706 Alpha virt. eigenvalues -- 0.96653 0.97535 0.99315 1.03592 1.07127 Alpha virt. eigenvalues -- 1.07812 1.09913 1.11735 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20395 1.29479 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40965 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49757 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73414 1.76179 1.99737 2.08582 2.22874 Alpha virt. eigenvalues -- 2.62213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195995 0.395944 0.399759 -0.041038 0.545344 -0.080892 2 H 0.395944 0.466397 -0.021592 -0.002104 -0.051232 0.002644 3 H 0.399759 -0.021592 0.468384 0.002308 -0.054688 -0.001942 4 H -0.041038 -0.002104 0.002308 0.459693 0.398013 -0.040229 5 C 0.545344 -0.051232 -0.054688 0.398013 5.262781 0.281990 6 C -0.080892 0.002644 -0.001942 -0.040229 0.281990 5.442561 7 C 0.000863 -0.000070 0.000070 -0.000211 -0.087229 0.243094 8 C -0.000027 0.000001 -0.000002 -0.000039 0.003910 -0.065702 9 C 0.000000 0.000000 0.000000 0.000000 -0.000019 -0.004998 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 11 H -0.000001 0.000000 0.000000 0.000000 0.000034 0.000925 12 H 0.000000 0.000000 0.000000 0.000000 -0.000037 0.002252 13 H 0.000937 -0.000011 0.000070 0.000202 0.000279 -0.043917 14 H 0.000221 0.000000 0.000004 0.001522 -0.000283 -0.044979 15 H 0.001046 -0.000061 0.000060 -0.000628 -0.046788 0.385752 16 H 0.001749 0.000056 0.002216 0.002180 -0.048453 0.391869 7 8 9 10 11 12 1 C 0.000863 -0.000027 0.000000 0.000000 -0.000001 0.000000 2 H -0.000070 0.000001 0.000000 0.000000 0.000000 0.000000 3 H 0.000070 -0.000002 0.000000 0.000000 0.000000 0.000000 4 H -0.000211 -0.000039 0.000000 0.000000 0.000000 0.000000 5 C -0.087229 0.003910 -0.000019 0.000000 0.000034 -0.000037 6 C 0.243094 -0.065702 -0.004998 0.000052 0.000925 0.002252 7 C 5.454853 0.270208 -0.070857 0.002538 -0.002890 -0.041560 8 C 0.270208 5.243209 0.546106 -0.051175 -0.051095 0.403689 9 C -0.070857 0.546106 5.208893 0.397238 0.398957 -0.044303 10 H 0.002538 -0.051175 0.397238 0.465276 -0.022205 -0.002687 11 H -0.002890 -0.051095 0.398957 -0.022205 0.464372 0.002226 12 H -0.041560 0.403689 -0.044303 -0.002687 0.002226 0.461665 13 H 0.381405 -0.046854 0.000889 -0.000050 0.000057 -0.000702 14 H 0.384063 -0.048981 0.001087 -0.000052 0.000055 -0.000781 15 H -0.049082 0.000401 0.000796 -0.000017 0.000506 -0.000012 16 H -0.042655 -0.000167 0.000923 -0.000016 0.000387 -0.000008 13 14 15 16 1 C 0.000937 0.000221 0.001046 0.001749 2 H -0.000011 0.000000 -0.000061 0.000056 3 H 0.000070 0.000004 0.000060 0.002216 4 H 0.000202 0.001522 -0.000628 0.002180 5 C 0.000279 -0.000283 -0.046788 -0.048453 6 C -0.043917 -0.044979 0.385752 0.391869 7 C 0.381405 0.384063 -0.049082 -0.042655 8 C -0.046854 -0.048981 0.000401 -0.000167 9 C 0.000889 0.001087 0.000796 0.000923 10 H -0.000050 -0.000052 -0.000017 -0.000016 11 H 0.000057 0.000055 0.000506 0.000387 12 H -0.000702 -0.000781 -0.000012 -0.000008 13 H 0.503681 -0.027958 0.003377 -0.002019 14 H -0.027958 0.515695 -0.001964 0.003086 15 H 0.003377 -0.001964 0.505919 -0.024290 16 H -0.002019 0.003086 -0.024290 0.493012 Mulliken charges: 1 1 C -0.419901 2 H 0.210029 3 H 0.205355 4 H 0.220330 5 C -0.203621 6 C -0.468481 7 C -0.442539 8 C -0.203481 9 C -0.434712 10 H 0.211098 11 H 0.208674 12 H 0.220258 13 H 0.230613 14 H 0.219264 15 H 0.224985 16 H 0.222129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004517 5 C 0.016709 6 C -0.021367 7 C 0.007338 8 C 0.016777 9 C -0.014940 Electronic spatial extent (au): = 850.9930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0282 Y= -0.2912 Z= 0.0434 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4141 YY= -38.1399 ZZ= -40.2057 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7800 ZZ= -1.2858 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5993 YYY= -0.0929 ZZZ= 0.7312 XYY= -4.5059 XXY= -2.5093 XXZ= -3.7594 XZZ= 4.2686 YZZ= -0.6310 YYZ= -0.0362 XYZ= -5.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9834 YYYY= -142.4328 ZZZZ= -81.5581 XXXY= -13.2961 XXXZ= -0.6697 YYYX= -0.3553 YYYZ= -1.4746 ZZZX= -1.0853 ZZZY= -1.7992 XXYY= -182.6011 XXZZ= -185.1262 YYZZ= -35.7247 XXYZ= -5.6813 YYXZ= -0.7695 ZZXY= 1.9129 N-N= 2.153697058637D+02 E-N=-9.689067920515D+02 KE= 2.312797384764D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RHF|3-21G|C6H10|MYH11|05-Nov-201 4|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||optiant i4||0,1|C,-2.786337761,-0.2957844855,-0.2273705764|H,-3.7774392279,0.0 999517669,-0.1123569623|H,-2.6602723741,-1.0545308712,-0.977837953|H,- 1.9461243145,0.8855198951,1.2540700443|C,-1.7812197408,0.122807749,0.5 118641552|C,-0.3606192695,-0.3748152866,0.3946912049|C,0.5785668333,0. 751353457,-0.0877675343|C,2.0376098495,0.3670804125,-0.2021263662|C,2. 5663480436,-0.8095345415,0.0606102162|H,3.6193863269,-0.9838264029,-0. 0532248037|H,1.9851839555,-1.645994813,0.3970188593|H,2.6806604725,1.1 630951293,-0.5374635993|H,0.231632333,1.1009175321,-1.0563161595|H,0.4 973033263,1.5969639013,0.5915532894|H,-0.0199355103,-0.729067307,1.362 9818843|H,-0.3175858327,-1.2066075356,-0.2988514789||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6909706|RMSD=3.135e-009|RMSF=1.285e-005|Dipo le=0.0129776,0.1154048,0.0070821|Quadrupole=0.3701852,0.6804028,-1.050 588,-0.1905993,-0.0149414,0.4983042|PG=C01 [X(C6H10)]||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 05 17:27:28 2014.