Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2440. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation. chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- 1,5-hexadiene (anti) - Optimisation ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -3.68874 -0.17198 0.07203 H -3.27732 -1.15962 0.05801 H -4.74483 -0.03376 0.17434 C -2.87224 0.90384 -0.0398 H -2.96943 1.51744 0.83138 H -1.85854 0.57414 -0.13255 C -3.2635 1.71776 -1.28722 H -4.2772 2.04747 -1.19446 H -3.16631 1.10416 -2.15839 C -2.33566 2.94029 -1.41429 H -1.32196 2.61058 -1.50705 H -2.43285 3.55389 -0.54312 C -2.72692 3.75421 -2.66171 C -2.53134 5.09502 -2.68472 H -3.15319 3.26108 -3.51025 H -2.80318 5.66054 -3.55143 H -2.10507 5.58815 -1.83618 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(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.54 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.3552 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A7 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A8 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A9 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(7,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(7,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(7,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(10,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(10,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! A25 A(13,14,16) 120.0 estimate D2E/DX2 ! ! A26 A(13,14,17) 120.0 estimate D2E/DX2 ! ! A27 A(16,14,17) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(1,4,7,8) 60.0 estimate D2E/DX2 ! ! D8 D(1,4,7,9) -60.0 estimate D2E/DX2 ! ! D9 D(1,4,7,10) 180.0 estimate D2E/DX2 ! ! D10 D(5,4,7,8) -60.0 estimate D2E/DX2 ! ! D11 D(5,4,7,9) 180.0 estimate D2E/DX2 ! ! D12 D(5,4,7,10) 60.0 estimate D2E/DX2 ! ! D13 D(6,4,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(6,4,7,9) 60.0 estimate D2E/DX2 ! ! D15 D(6,4,7,10) -60.0 estimate D2E/DX2 ! ! D16 D(4,7,10,11) 60.0 estimate D2E/DX2 ! ! D17 D(4,7,10,12) -60.0 estimate D2E/DX2 ! ! D18 D(4,7,10,13) -180.0 estimate D2E/DX2 ! ! D19 D(8,7,10,11) 180.0 estimate D2E/DX2 ! ! D20 D(8,7,10,12) 60.0 estimate D2E/DX2 ! ! D21 D(8,7,10,13) -60.0 estimate D2E/DX2 ! ! D22 D(9,7,10,11) -60.0 estimate D2E/DX2 ! ! D23 D(9,7,10,12) 180.0 estimate D2E/DX2 ! ! D24 D(9,7,10,13) 60.0 estimate D2E/DX2 ! ! D25 D(7,10,13,14) 150.0 estimate D2E/DX2 ! ! D26 D(7,10,13,15) -30.0 estimate D2E/DX2 ! ! D27 D(11,10,13,14) -90.0 estimate D2E/DX2 ! ! D28 D(11,10,13,15) 90.0 estimate D2E/DX2 ! ! D29 D(12,10,13,14) 30.0 estimate D2E/DX2 ! ! D30 D(12,10,13,15) -150.0 estimate D2E/DX2 ! ! D31 D(10,13,14,16) -179.9999 estimate D2E/DX2 ! ! D32 D(10,13,14,17) -0.0001 estimate D2E/DX2 ! ! D33 D(15,13,14,16) 0.0001 estimate D2E/DX2 ! ! D34 D(15,13,14,17) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 87 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.688739 -0.171981 0.072029 2 1 0 -3.277316 -1.159622 0.058008 3 1 0 -4.744828 -0.033756 0.174344 4 6 0 -2.872240 0.903841 -0.039799 5 1 0 -2.969427 1.517445 0.831376 6 1 0 -1.858539 0.574136 -0.132555 7 6 0 -3.263498 1.717762 -1.287215 8 1 0 -4.277200 2.047467 -1.194459 9 1 0 -3.166312 1.104158 -2.158390 10 6 0 -2.335659 2.940287 -1.414293 11 1 0 -1.321957 2.610582 -1.507049 12 1 0 -2.432845 3.553891 -0.543118 13 6 0 -2.726917 3.754209 -2.661709 14 6 0 -2.531335 5.095024 -2.684724 15 1 0 -3.153186 3.261083 -3.510250 16 1 0 -2.803184 5.660541 -3.551435 17 1 0 -2.105067 5.588149 -1.836182 --------------------------------------------------------------------- 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 C 1.355200 2.105120 2.105120 0.000000 5 H 1.987002 2.803494 2.447441 1.070000 0.000000 6 H 1.987002 2.248368 2.965533 1.070000 1.747303 7 C 2.366327 3.176344 2.719984 1.540000 2.148263 8 H 2.622257 3.585229 2.534520 2.148263 2.468846 9 H 2.622257 3.170086 3.037797 2.148263 3.024610 10 C 3.704887 4.456865 4.144007 2.514809 2.732978 11 H 3.979673 4.526287 4.640652 2.732978 3.062243 12 H 3.979673 4.826147 4.327959 2.732978 2.514809 13 C 4.879897 5.643185 5.144302 3.875582 4.154945 14 C 6.056452 6.870201 6.275206 4.967682 5.035270 15 H 4.990538 5.682474 5.192834 4.204707 4.682281 16 H 6.923295 7.730945 7.076470 5.912914 6.033400 17 H 6.271235 7.105951 6.528122 5.075263 4.943037 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.024610 1.070000 0.000000 9 H 2.468846 1.070000 1.747303 0.000000 10 C 2.732978 1.540000 2.148263 2.148263 0.000000 11 H 2.514809 2.148263 3.024610 2.468846 1.070000 12 H 3.062243 2.148263 2.468846 3.024610 1.070000 13 C 4.154945 2.514809 2.732978 2.732978 1.540000 14 C 5.234945 3.727598 3.815302 4.075197 2.509019 15 H 4.506065 2.708485 2.845902 2.545589 2.272510 16 H 6.201017 4.569910 4.558767 4.778395 3.490808 17 H 5.301269 4.077159 4.203142 4.619116 2.691159 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.148263 2.148263 0.000000 14 C 3.003658 2.640315 1.355200 0.000000 15 H 2.790944 3.067328 1.070000 2.105120 0.000000 16 H 3.959267 3.691218 2.105120 1.070000 2.425200 17 H 3.096368 2.432624 2.105120 1.070000 3.052261 16 17 16 H 0.000000 17 H 1.853294 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -2.957266 -0.274246 -0.154075 2 1 0 -3.720496 -0.281943 0.595806 3 1 0 -3.065201 -0.874163 -1.033477 4 6 0 -1.853898 0.495323 0.009971 5 1 0 -1.787516 1.199399 -0.793005 6 1 0 -1.920208 1.020225 0.940015 7 6 0 -0.600178 -0.398976 0.013504 8 1 0 -0.533869 -0.923879 -0.916539 9 1 0 -0.666560 -1.103052 0.816480 10 6 0 0.653649 0.475534 0.199920 11 1 0 0.587340 1.000436 1.129963 12 1 0 0.720032 1.179610 -0.603056 13 6 0 1.907370 -0.418766 0.203453 14 6 0 3.088744 0.068786 -0.247341 15 1 0 1.845706 -1.425076 0.561833 16 1 0 3.959836 -0.552578 -0.244888 17 1 0 3.150408 1.075096 -0.605722 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3721579 1.3166734 1.2731316 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 222.4649955428 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 8.29D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=9439212. 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(UHF) = -232.224466268 A.U. after 20 cycles NFock= 20 Conv=0.82D-08 -V/T= 1.9997 = 0.0000 = 0.0000 = 0.5000 = 0.7628 S= 0.5064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7628, after 0.7501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (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) (A) Beta Orbitals: 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) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17466 -11.16072 -11.15844 -11.15677 -11.14877 Alpha occ. eigenvalues -- -11.14284 -1.11620 -1.05986 -0.97832 -0.85901 Alpha occ. eigenvalues -- -0.79963 -0.75819 -0.67520 -0.63175 -0.61146 Alpha occ. eigenvalues -- -0.59189 -0.57321 -0.53620 -0.51236 -0.48467 Alpha occ. eigenvalues -- -0.48315 -0.45800 -0.35149 -0.32638 Alpha virt. eigenvalues -- 0.18232 0.27049 0.29621 0.30203 0.30847 Alpha virt. eigenvalues -- 0.31231 0.35029 0.36025 0.36771 0.37699 Alpha virt. eigenvalues -- 0.39786 0.42519 0.44219 0.45963 0.49764 Alpha virt. eigenvalues -- 0.56179 0.57477 0.87437 0.89815 0.93423 Alpha virt. eigenvalues -- 0.93784 0.97291 0.99088 1.01252 1.02755 Alpha virt. eigenvalues -- 1.05379 1.09821 1.10567 1.12019 1.14082 Alpha virt. eigenvalues -- 1.16142 1.23497 1.29220 1.31535 1.33609 Alpha virt. eigenvalues -- 1.35704 1.38203 1.40017 1.41446 1.42728 Alpha virt. eigenvalues -- 1.45359 1.46246 1.46832 1.51077 1.64124 Alpha virt. eigenvalues -- 1.74653 1.79849 1.85721 2.05019 2.13795 Alpha virt. eigenvalues -- 2.33891 2.68697 Beta occ. eigenvalues -- -11.17443 -11.16050 -11.15689 -11.15513 -11.14664 Beta occ. eigenvalues -- -11.12483 -1.09908 -1.04688 -0.96091 -0.83631 Beta occ. eigenvalues -- -0.77239 -0.75110 -0.66724 -0.62791 -0.60214 Beta occ. eigenvalues -- -0.58301 -0.56078 -0.52216 -0.50668 -0.48041 Beta occ. eigenvalues -- -0.47753 -0.44773 -0.34989 Beta virt. eigenvalues -- 0.16661 0.18468 0.27550 0.29871 0.30357 Beta virt. eigenvalues -- 0.31170 0.32592 0.35381 0.36305 0.37256 Beta virt. eigenvalues -- 0.38155 0.40083 0.43126 0.44655 0.46498 Beta virt. eigenvalues -- 0.50898 0.57070 0.57915 0.87955 0.90080 Beta virt. eigenvalues -- 0.93921 0.95954 0.97735 1.00257 1.03081 Beta virt. eigenvalues -- 1.05847 1.09658 1.10330 1.11656 1.13021 Beta virt. eigenvalues -- 1.14636 1.17525 1.24187 1.29356 1.32350 Beta virt. eigenvalues -- 1.33829 1.36191 1.38525 1.40213 1.41648 Beta virt. eigenvalues -- 1.43245 1.45620 1.46633 1.47076 1.51365 Beta virt. eigenvalues -- 1.64285 1.74934 1.80765 1.87668 2.05355 Beta virt. eigenvalues -- 2.14883 2.33978 2.69002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.609325 0.397693 0.394356 0.182558 -0.069090 -0.055996 2 H 0.397693 0.475659 -0.018527 -0.057420 0.002658 -0.005093 3 H 0.394356 -0.018527 0.485083 -0.061024 -0.001130 0.003736 4 C 0.182558 -0.057420 -0.061024 5.594602 0.391727 0.398069 5 H -0.069090 0.002658 -0.001130 0.391727 0.517148 -0.020353 6 H -0.055996 -0.005093 0.003736 0.398069 -0.020353 0.500553 7 C -0.125426 0.003961 -0.001541 0.242606 -0.049644 -0.041989 8 H -0.000109 0.000013 0.002223 -0.047870 -0.001336 0.003062 9 H 0.001950 0.000024 0.000228 -0.047292 0.003224 -0.001138 10 C 0.006867 -0.000101 -0.000055 -0.076595 -0.000737 -0.001616 11 H -0.000020 0.000002 -0.000001 -0.001480 0.000076 0.002225 12 H -0.000037 -0.000001 0.000005 -0.001052 0.002231 0.000111 13 C -0.000156 0.000001 0.000001 0.004546 -0.000013 -0.000017 14 C 0.000001 0.000000 0.000000 -0.000074 0.000001 -0.000001 15 H -0.000002 0.000000 0.000000 0.000014 0.000000 0.000003 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.125426 -0.000109 0.001950 0.006867 -0.000020 -0.000037 2 H 0.003961 0.000013 0.000024 -0.000101 0.000002 -0.000001 3 H -0.001541 0.002223 0.000228 -0.000055 -0.000001 0.000005 4 C 0.242606 -0.047870 -0.047292 -0.076595 -0.001480 -0.001052 5 H -0.049644 -0.001336 0.003224 -0.000737 0.000076 0.002231 6 H -0.041989 0.003062 -0.001138 -0.001616 0.002225 0.000111 7 C 5.525470 0.388753 0.388976 0.234990 -0.046555 -0.043682 8 H 0.388753 0.506773 -0.024335 -0.046304 0.003249 -0.001381 9 H 0.388976 -0.024335 0.508189 -0.046620 -0.001582 0.003061 10 C 0.234990 -0.046304 -0.046620 5.440979 0.384502 0.392133 11 H -0.046555 0.003249 -0.001582 0.384502 0.501756 -0.022968 12 H -0.043682 -0.001381 0.003061 0.392133 -0.022968 0.490704 13 C -0.080821 0.000174 -0.000946 0.279299 -0.046783 -0.045437 14 C 0.003050 0.000142 0.000071 -0.085583 -0.001257 -0.000150 15 H -0.002391 0.000516 0.001627 -0.032228 0.001095 0.001736 16 H -0.000076 -0.000003 0.000001 0.002679 -0.000061 0.000062 17 H 0.000022 0.000008 0.000001 -0.001530 0.000275 0.001618 13 14 15 16 17 1 C -0.000156 0.000001 -0.000002 0.000000 0.000000 2 H 0.000001 0.000000 0.000000 0.000000 0.000000 3 H 0.000001 0.000000 0.000000 0.000000 0.000000 4 C 0.004546 -0.000074 0.000014 0.000000 0.000000 5 H -0.000013 0.000001 0.000000 0.000000 -0.000001 6 H -0.000017 -0.000001 0.000003 0.000000 0.000000 7 C -0.080821 0.003050 -0.002391 -0.000076 0.000022 8 H 0.000174 0.000142 0.000516 -0.000003 0.000008 9 H -0.000946 0.000071 0.001627 0.000001 0.000001 10 C 0.279299 -0.085583 -0.032228 0.002679 -0.001530 11 H -0.046783 -0.001257 0.001095 -0.000061 0.000275 12 H -0.045437 -0.000150 0.001736 0.000062 0.001618 13 C 5.280174 0.539246 0.398493 -0.051140 -0.054116 14 C 0.539246 5.217218 -0.039215 0.393558 0.400425 15 H 0.398493 -0.039215 0.447655 -0.001276 0.001986 16 H -0.051140 0.393558 -0.001276 0.467410 -0.019168 17 H -0.054116 0.400425 0.001986 -0.019168 0.464565 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.514710 -0.019877 -0.019572 -0.104537 -0.029844 -0.005655 2 H -0.019877 -0.096160 0.002157 0.001452 -0.000139 0.000850 3 H -0.019572 0.002157 -0.093760 0.001623 0.000272 -0.000194 4 C -0.104537 0.001452 0.001623 -0.191567 0.023745 0.008398 5 H -0.029844 -0.000139 0.000272 0.023745 0.099188 -0.002198 6 H -0.005655 0.000850 -0.000194 0.008398 -0.002198 0.011401 7 C -0.055725 0.000181 0.001285 0.031124 -0.023173 -0.001141 8 H 0.000163 0.000015 -0.000117 0.002128 0.000017 0.000008 9 H 0.004998 -0.000055 -0.000003 -0.000427 0.000458 -0.000017 10 C 0.002374 -0.000001 -0.000021 -0.000311 0.003281 0.000060 11 H 0.000011 0.000000 0.000000 -0.000029 0.000032 0.000002 12 H 0.000013 0.000000 0.000000 -0.000170 0.000168 0.000006 13 C -0.000060 0.000000 0.000000 -0.000087 -0.000077 0.000001 14 C 0.000000 0.000000 0.000000 0.000002 0.000002 0.000000 15 H -0.000003 0.000000 0.000000 0.000003 -0.000001 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.055725 0.000163 0.004998 0.002374 0.000011 0.000013 2 H 0.000181 0.000015 -0.000055 -0.000001 0.000000 0.000000 3 H 0.001285 -0.000117 -0.000003 -0.000021 0.000000 0.000000 4 C 0.031124 0.002128 -0.000427 -0.000311 -0.000029 -0.000170 5 H -0.023173 0.000017 0.000458 0.003281 0.000032 0.000168 6 H -0.001141 0.000008 -0.000017 0.000060 0.000002 0.000006 7 C 0.165765 -0.003245 -0.008827 -0.022708 -0.000317 0.000164 8 H -0.003245 -0.008366 0.001019 0.000997 -0.000033 0.000064 9 H -0.008827 0.001019 -0.006294 0.003307 0.000084 -0.000025 10 C -0.022708 0.000997 0.003307 0.023487 0.000555 0.000274 11 H -0.000317 -0.000033 0.000084 0.000555 -0.000322 0.000008 12 H 0.000164 0.000064 -0.000025 0.000274 0.000008 -0.000994 13 C 0.000782 -0.000064 -0.000514 -0.003338 -0.000342 -0.000278 14 C 0.000012 0.000002 0.000010 -0.000471 0.000032 0.000060 15 H -0.000119 0.000000 -0.000061 -0.000096 0.000000 -0.000004 16 H -0.000001 0.000000 0.000000 0.000016 -0.000001 -0.000002 17 H -0.000002 0.000000 0.000000 0.000003 0.000000 0.000002 13 14 15 16 17 1 C -0.000060 0.000000 -0.000003 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000087 0.000002 0.000003 0.000000 0.000000 5 H -0.000077 0.000002 -0.000001 0.000000 0.000000 6 H 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000782 0.000012 -0.000119 -0.000001 -0.000002 8 H -0.000064 0.000002 0.000000 0.000000 0.000000 9 H -0.000514 0.000010 -0.000061 0.000000 0.000000 10 C -0.003338 -0.000471 -0.000096 0.000016 0.000003 11 H -0.000342 0.000032 0.000000 -0.000001 0.000000 12 H -0.000278 0.000060 -0.000004 -0.000002 0.000002 13 C 0.013644 -0.000459 0.000147 -0.000055 0.000001 14 C -0.000459 -0.007828 -0.000047 0.000027 0.000137 15 H 0.000147 -0.000047 -0.000539 0.000018 -0.000001 16 H -0.000055 0.000027 0.000018 0.000951 -0.000010 17 H 0.000001 0.000137 -0.000001 -0.000010 0.000490 Mulliken charges and spin densities: 1 2 1 C -0.341913 1.286996 2 H 0.201132 -0.111577 3 H 0.196648 -0.108329 4 C -0.521313 -0.228653 5 H 0.225240 0.071730 6 H 0.218446 0.011520 7 C -0.395702 0.084056 8 H 0.216427 -0.007414 9 H 0.214561 -0.006346 10 C -0.450079 0.007409 11 H 0.227525 -0.000319 12 H 0.223049 -0.000715 13 C -0.222504 0.009301 14 C -0.427432 -0.008522 15 H 0.221987 -0.000702 16 H 0.208015 0.000944 17 H 0.205914 0.000621 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.055867 1.067089 4 C -0.077627 -0.145402 7 C 0.035286 0.070296 10 C 0.000495 0.006375 13 C -0.000517 0.008599 14 C -0.013504 -0.006957 Electronic spatial extent (au): = 953.9514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2645 Y= 0.0464 Z= 0.0974 Tot= 0.2857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2744 YY= -39.0702 ZZ= -40.2225 XY= -0.2384 XZ= -1.0134 YZ= -0.6270 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0854 YY= 1.1189 ZZ= -0.0335 XY= -0.2384 XZ= -1.0134 YZ= -0.6270 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0061 YYY= 0.0727 ZZZ= 0.4800 XYY= 3.6010 XXY= -2.1234 XXZ= 0.0721 XZZ= -5.9949 YZZ= 0.6588 YYZ= -0.1953 XYZ= -3.7764 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.1533 YYYY= -116.0861 ZZZZ= -74.6108 XXXY= -4.5020 XXXZ= -28.2213 YYYX= -1.7798 YYYZ= -2.8456 ZZZX= 0.4735 ZZZY= 0.7459 XXYY= -206.3101 XXZZ= -209.8291 YYZZ= -29.1044 XXYZ= -2.2001 YYXZ= 1.1154 ZZXY= 2.0802 N-N= 2.224649955428D+02 E-N=-9.847194130378D+02 KE= 2.323002474958D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.21108 237.29639 84.67325 79.15355 2 H(1) -0.02769 -123.78049 -44.16796 -41.28873 3 H(1) -0.02687 -120.12393 -42.86320 -40.06903 4 C(13) -0.05939 -66.76716 -23.82418 -22.27113 5 H(1) 0.02753 123.04268 43.90468 41.04262 6 H(1) 0.00317 14.16794 5.05547 4.72592 7 C(13) 0.07032 79.05049 28.20718 26.36841 8 H(1) -0.00196 -8.77399 -3.13078 -2.92669 9 H(1) -0.00224 -10.00257 -3.56917 -3.33650 10 C(13) 0.00254 2.85085 1.01725 0.95094 11 H(1) 0.00004 0.19948 0.07118 0.06654 12 H(1) -0.00015 -0.68592 -0.24475 -0.22880 13 C(13) 0.00332 3.73416 1.33244 1.24558 14 C(13) -0.00061 -0.68935 -0.24598 -0.22994 15 H(1) -0.00011 -0.49031 -0.17496 -0.16355 16 H(1) 0.00025 1.11720 0.39864 0.37266 17 H(1) 0.00016 0.73101 0.26084 0.24384 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.164373 0.326698 -0.162325 2 Atom 0.021359 -0.042251 0.020893 3 Atom -0.064069 0.011303 0.052766 4 Atom 0.004444 0.001857 -0.006301 5 Atom 0.009968 0.004502 -0.014470 6 Atom 0.001972 0.005634 -0.007606 7 Atom 0.065967 -0.025172 -0.040795 8 Atom 0.007084 -0.006509 -0.000575 9 Atom 0.008065 -0.003688 -0.004377 10 Atom 0.009990 -0.001992 -0.007998 11 Atom 0.002246 -0.001013 -0.001233 12 Atom 0.003454 -0.001013 -0.002441 13 Atom 0.001512 -0.004017 0.002506 14 Atom 0.004024 0.000654 -0.004678 15 Atom 0.001877 -0.000344 -0.001533 16 Atom 0.000950 -0.000524 -0.000425 17 Atom 0.001702 -0.001032 -0.000670 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.517111 0.308569 -0.496638 2 Atom -0.024480 -0.072280 -0.023958 3 Atom -0.015401 0.027475 0.056436 4 Atom 0.014811 0.008077 0.006176 5 Atom 0.016118 -0.005162 0.001215 6 Atom 0.011691 0.011727 0.006392 7 Atom -0.042984 -0.005742 0.001345 8 Atom -0.005610 -0.008508 0.006718 9 Atom -0.006586 0.008488 -0.009294 10 Atom 0.010689 0.000064 -0.000457 11 Atom 0.002554 0.002295 0.001885 12 Atom 0.002514 -0.000289 -0.001467 13 Atom -0.000618 0.001293 0.002614 14 Atom -0.000466 -0.003295 -0.002722 15 Atom -0.001240 0.000775 -0.000478 16 Atom 0.000350 -0.000200 -0.000139 17 Atom 0.000508 -0.000366 -0.000006 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4919 -66.015 -23.556 -22.020 0.7948 0.5895 0.1442 1 C(13) Bbb -0.4666 -62.618 -22.344 -20.887 -0.3808 0.2994 0.8748 Bcc 0.9586 128.632 45.899 42.907 -0.4725 0.7502 -0.4625 Baa -0.0812 -43.347 -15.467 -14.459 0.5315 0.6600 0.5310 2 H(1) Bbb -0.0122 -6.491 -2.316 -2.165 -0.4638 0.7513 -0.4696 Bcc 0.0934 49.838 17.783 16.624 0.7088 -0.0033 -0.7054 Baa -0.0805 -42.950 -15.326 -14.327 0.8774 0.3493 -0.3288 3 H(1) Bbb -0.0129 -6.886 -2.457 -2.297 -0.4712 0.7567 -0.4532 Bcc 0.0934 49.836 17.783 16.624 0.0905 0.5526 0.8285 Baa -0.0121 -1.619 -0.578 -0.540 0.7145 -0.6023 -0.3559 4 C(13) Bbb -0.0096 -1.291 -0.461 -0.431 0.0186 -0.4922 0.8703 Bcc 0.0217 2.910 1.038 0.971 0.6994 0.6284 0.3405 Baa -0.0170 -9.077 -3.239 -3.028 0.3577 -0.3176 0.8782 5 H(1) Bbb -0.0068 -3.647 -1.301 -1.217 -0.5310 0.7044 0.4711 Bcc 0.0238 12.724 4.540 4.244 0.7682 0.6348 -0.0834 Baa -0.0156 -8.317 -2.968 -2.774 -0.5917 0.0845 0.8017 6 H(1) Bbb -0.0056 -2.992 -1.068 -0.998 -0.4866 0.7555 -0.4387 Bcc 0.0212 11.308 4.035 3.772 0.6428 0.6497 0.4059 Baa -0.0427 -5.731 -2.045 -1.912 0.3463 0.8129 0.4682 7 C(13) Bbb -0.0406 -5.449 -1.944 -1.818 -0.1344 -0.4510 0.8823 Bcc 0.0833 11.180 3.989 3.729 0.9285 -0.3684 -0.0469 Baa -0.0109 -5.808 -2.072 -1.937 0.0051 0.8398 -0.5429 8 H(1) Bbb -0.0049 -2.604 -0.929 -0.868 0.6485 0.4105 0.6411 Bcc 0.0158 8.412 3.001 2.806 0.7612 -0.3553 -0.5425 Baa -0.0135 -7.195 -2.567 -2.400 -0.0987 0.6491 0.7543 9 H(1) Bbb -0.0039 -2.106 -0.752 -0.703 0.6512 0.6153 -0.4443 Bcc 0.0174 9.302 3.319 3.103 0.7524 -0.4473 0.4834 Baa -0.0086 -1.150 -0.410 -0.384 -0.4017 0.6940 0.5975 10 C(13) Bbb -0.0077 -1.031 -0.368 -0.344 0.3071 -0.5125 0.8019 Bcc 0.0163 2.181 0.778 0.728 0.8627 0.5056 -0.0073 Baa -0.0030 -1.608 -0.574 -0.536 -0.0385 0.7106 -0.7025 11 H(1) Bbb -0.0020 -1.069 -0.382 -0.357 0.6269 -0.5303 -0.5708 Bcc 0.0050 2.677 0.955 0.893 0.7781 0.4624 0.4251 Baa -0.0036 -1.906 -0.680 -0.636 -0.1917 0.6229 0.7584 12 H(1) Bbb -0.0011 -0.597 -0.213 -0.199 -0.4010 0.6556 -0.6399 Bcc 0.0047 2.503 0.893 0.835 0.8958 0.4268 -0.1241 Baa -0.0051 -0.684 -0.244 -0.228 0.1542 0.9259 -0.3448 13 C(13) Bbb 0.0012 0.163 0.058 0.054 0.8988 -0.2764 -0.3403 Bcc 0.0039 0.521 0.186 0.174 0.4103 0.2574 0.8748 Baa -0.0068 -0.911 -0.325 -0.304 0.2872 0.3449 0.8936 14 C(13) Bbb 0.0016 0.216 0.077 0.072 -0.2163 0.9322 -0.2902 Bcc 0.0052 0.695 0.248 0.232 0.9331 0.1099 -0.3424 Baa -0.0017 -0.931 -0.332 -0.311 -0.1350 0.2107 0.9682 15 H(1) Bbb -0.0009 -0.471 -0.168 -0.157 0.4371 0.8896 -0.1326 Bcc 0.0026 1.401 0.500 0.467 0.8892 -0.4053 0.2122 Baa -0.0006 -0.345 -0.123 -0.115 -0.1411 0.8908 0.4319 16 H(1) Bbb -0.0004 -0.222 -0.079 -0.074 0.2316 -0.3944 0.8893 Bcc 0.0011 0.567 0.202 0.189 0.9625 0.2255 -0.1507 Baa -0.0011 -0.604 -0.216 -0.201 -0.1922 0.9715 -0.1389 17 H(1) Bbb -0.0007 -0.381 -0.136 -0.127 0.1144 0.1628 0.9800 Bcc 0.0018 0.985 0.351 0.328 0.9747 0.1724 -0.1425 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.067687386 -0.102978685 0.014666459 2 1 -0.007429169 -0.006559836 0.000687095 3 1 -0.004672321 -0.005285398 0.000897116 4 6 0.050207344 0.070998858 -0.018428706 5 1 0.005805487 0.016544196 0.009183921 6 1 0.014247754 0.005999532 0.000274867 7 6 0.023160448 0.016612604 0.012352556 8 1 -0.010423324 0.002102396 -0.000550860 9 1 -0.001008143 -0.006633929 -0.007915355 10 6 -0.023444321 -0.001603966 -0.031369284 11 1 0.010648168 -0.003681644 0.000109671 12 1 0.001493759 0.006189849 0.007067876 13 6 0.019236757 0.054829463 0.020627078 14 6 -0.011722842 -0.052560308 -0.006959772 15 1 0.000063511 -0.004944490 -0.000767388 16 1 0.001426072 0.005744602 0.000527061 17 1 0.000098205 0.005226757 -0.000402334 ------------------------------------------------------------------- Cartesian Forces: Max 0.102978685 RMS 0.025766837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.140565828 RMS 0.017868016 Search for a local minimum. Step number 1 out of a maximum of 87 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 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.03840 0.04356 Eigenvalues --- 0.04896 0.05005 0.05410 0.05736 0.07655 Eigenvalues --- 0.08669 0.09622 0.11701 0.12376 0.12758 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21948 0.21983 0.21995 0.22000 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-4.85964428D-02 EMin= 2.36824077D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.07191037 RMS(Int)= 0.00286772 Iteration 2 RMS(Cart)= 0.00432206 RMS(Int)= 0.00059747 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00059744 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00319 0.00000 0.00712 0.00712 2.02913 R2 2.02201 0.00401 0.00000 0.00897 0.00897 2.03097 R3 2.56096 0.14057 0.00000 0.22473 0.22473 2.78569 R4 2.02201 0.01644 0.00000 0.03671 0.03671 2.05871 R5 2.02201 0.01163 0.00000 0.02596 0.02596 2.04797 R6 2.91018 0.01472 0.00000 0.04146 0.04146 2.95164 R7 2.02201 0.01047 0.00000 0.02339 0.02339 2.04540 R8 2.02201 0.01016 0.00000 0.02268 0.02268 2.04469 R9 2.91018 0.00690 0.00000 0.01943 0.01943 2.92961 R10 2.02201 0.01121 0.00000 0.02504 0.02504 2.04705 R11 2.02201 0.00917 0.00000 0.02047 0.02047 2.04248 R12 2.91018 -0.00848 0.00000 -0.02387 -0.02387 2.88631 R13 2.56096 -0.04250 0.00000 -0.06795 -0.06795 2.49300 R14 2.02201 0.00286 0.00000 0.00639 0.00639 2.02840 R15 2.02201 0.00225 0.00000 0.00502 0.00502 2.02702 R16 2.02201 0.00213 0.00000 0.00475 0.00475 2.02676 A1 2.09440 -0.01029 0.00000 -0.04637 -0.04637 2.04802 A2 2.09440 0.00873 0.00000 0.03932 0.03932 2.13372 A3 2.09440 0.00156 0.00000 0.00705 0.00705 2.10144 A4 1.91063 0.00144 0.00000 0.02862 0.02966 1.94029 A5 1.91063 0.00052 0.00000 0.02605 0.02663 1.93726 A6 1.91063 0.01593 0.00000 0.06476 0.06462 1.97525 A7 1.91063 -0.00066 0.00000 -0.03083 -0.03347 1.87716 A8 1.91063 -0.00971 0.00000 -0.05095 -0.05274 1.85790 A9 1.91063 -0.00752 0.00000 -0.03765 -0.03966 1.87097 A10 1.91063 -0.00378 0.00000 -0.01147 -0.01165 1.89898 A11 1.91063 -0.00466 0.00000 -0.01641 -0.01668 1.89395 A12 1.91063 0.01401 0.00000 0.05360 0.05353 1.96416 A13 1.91063 0.00124 0.00000 -0.01005 -0.01034 1.90030 A14 1.91063 -0.00386 0.00000 -0.01042 -0.01048 1.90016 A15 1.91063 -0.00295 0.00000 -0.00524 -0.00522 1.90541 A16 1.91063 -0.00346 0.00000 -0.01020 -0.01031 1.90033 A17 1.91063 -0.00224 0.00000 -0.00427 -0.00426 1.90638 A18 1.91063 0.01249 0.00000 0.04743 0.04735 1.95799 A19 1.91063 0.00075 0.00000 -0.00966 -0.00986 1.90077 A20 1.91063 -0.00308 0.00000 -0.00750 -0.00762 1.90301 A21 1.91063 -0.00445 0.00000 -0.01580 -0.01598 1.89465 A22 2.09440 0.01628 0.00000 0.05698 0.05698 2.15137 A23 2.09440 -0.01216 0.00000 -0.04658 -0.04658 2.04782 A24 2.09440 -0.00413 0.00000 -0.01040 -0.01040 2.08399 A25 2.09440 0.00419 0.00000 0.01889 0.01889 2.11328 A26 2.09440 0.00272 0.00000 0.01227 0.01227 2.10666 A27 2.09440 -0.00691 0.00000 -0.03116 -0.03116 2.06324 D1 -2.09440 -0.00069 0.00000 -0.00206 -0.00135 -2.09574 D2 0.00000 -0.00030 0.00000 -0.00634 -0.00704 -0.00704 D3 2.09440 0.00057 0.00000 0.00316 0.00315 2.09755 D4 1.04720 -0.00071 0.00000 -0.00235 -0.00164 1.04556 D5 3.14159 -0.00033 0.00000 -0.00663 -0.00733 3.13426 D6 -1.04720 0.00055 0.00000 0.00287 0.00286 -1.04433 D7 1.04720 -0.00185 0.00000 -0.01657 -0.01662 1.03057 D8 -1.04720 0.00180 0.00000 0.01281 0.01258 -1.03462 D9 3.14159 -0.00031 0.00000 -0.00353 -0.00361 3.13799 D10 -1.04720 -0.00742 0.00000 -0.06008 -0.05871 -1.10590 D11 3.14159 -0.00377 0.00000 -0.03070 -0.02951 3.11209 D12 1.04720 -0.00587 0.00000 -0.04705 -0.04569 1.00151 D13 3.14159 0.00395 0.00000 0.03193 0.03081 -3.11078 D14 1.04720 0.00760 0.00000 0.06132 0.06001 1.10721 D15 -1.04720 0.00549 0.00000 0.04497 0.04383 -1.00337 D16 1.04720 -0.00158 0.00000 -0.01173 -0.01167 1.03552 D17 -1.04720 0.00099 0.00000 0.00896 0.00904 -1.03815 D18 -3.14159 0.00017 0.00000 0.00188 0.00188 -3.13971 D19 3.14159 0.00001 0.00000 0.00066 0.00067 -3.14092 D20 1.04720 0.00259 0.00000 0.02135 0.02139 1.06858 D21 -1.04720 0.00176 0.00000 0.01427 0.01423 -1.03297 D22 -1.04720 -0.00265 0.00000 -0.02124 -0.02128 -1.06848 D23 3.14159 -0.00007 0.00000 -0.00055 -0.00056 3.14103 D24 1.04720 -0.00090 0.00000 -0.00763 -0.00772 1.03947 D25 2.61799 -0.00054 0.00000 -0.01335 -0.01344 2.60456 D26 -0.52360 -0.00060 0.00000 -0.01427 -0.01435 -0.53795 D27 -1.57080 0.00098 0.00000 -0.00139 -0.00143 -1.57223 D28 1.57080 0.00092 0.00000 -0.00232 -0.00235 1.56845 D29 0.52360 -0.00272 0.00000 -0.02749 -0.02738 0.49622 D30 -2.61799 -0.00278 0.00000 -0.02842 -0.02830 -2.64629 D31 -3.14159 -0.00029 0.00000 -0.00375 -0.00376 3.13784 D32 0.00000 -0.00046 0.00000 -0.00580 -0.00581 -0.00581 D33 0.00000 -0.00023 0.00000 -0.00283 -0.00282 -0.00282 D34 3.14159 -0.00040 0.00000 -0.00488 -0.00487 3.13672 Item Value Threshold Converged? Maximum Force 0.140566 0.000450 NO RMS Force 0.017868 0.000300 NO Maximum Displacement 0.292215 0.001800 NO RMS Displacement 0.075660 0.001200 NO Predicted change in Energy=-2.676402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.743776 -0.305602 0.125785 2 1 0 -3.354786 -1.306435 0.125153 3 1 0 -4.804667 -0.188390 0.251663 4 6 0 -2.876868 0.875450 -0.037404 5 1 0 -2.944779 1.535727 0.826465 6 1 0 -1.838775 0.583328 -0.144711 7 6 0 -3.244649 1.740198 -1.285045 8 1 0 -4.270139 2.072877 -1.188935 9 1 0 -3.158464 1.122162 -2.168976 10 6 0 -2.327534 2.980509 -1.439637 11 1 0 -1.301236 2.647705 -1.536519 12 1 0 -2.413374 3.598846 -0.557314 13 6 0 -2.695809 3.821527 -2.660256 14 6 0 -2.527772 5.128849 -2.715657 15 1 0 -3.109920 3.307098 -3.506437 16 1 0 -2.795729 5.684941 -3.592896 17 1 0 -2.119973 5.664421 -1.880700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073769 0.000000 3 H 1.074744 1.835262 0.000000 4 C 1.474125 2.239520 2.220749 0.000000 5 H 2.125992 2.955982 2.600416 1.089425 0.000000 6 H 2.119527 2.437687 3.090175 1.083738 1.753138 7 C 2.534732 3.358982 2.917975 1.561941 2.142476 8 H 2.768160 3.739579 2.733930 2.168193 2.471224 9 H 2.765326 3.346588 3.207339 2.164201 3.031396 10 C 3.905740 4.677787 4.363325 2.588300 2.757463 11 H 4.177472 4.755359 4.849233 2.805504 3.085680 12 H 4.181065 5.041210 4.551470 2.811053 2.540412 13 C 5.088561 5.872712 5.385721 3.948608 4.176612 14 C 6.251857 7.082868 6.500943 5.038483 5.062711 15 H 5.162016 5.876486 5.404990 4.242807 4.683915 16 H 7.114351 7.938247 7.301540 5.981581 6.063740 17 H 6.504144 7.358059 6.783064 5.186991 5.005513 6 7 8 9 10 6 H 0.000000 7 C 2.148299 0.000000 8 H 3.036559 1.082378 0.000000 9 H 2.475797 1.082003 1.760728 0.000000 10 C 2.768066 1.550281 2.158787 2.162368 0.000000 11 H 2.547102 2.159552 3.043950 2.485273 1.083250 12 H 3.097378 2.162217 2.484975 3.047389 1.080835 13 C 4.189082 2.554283 2.775082 2.782441 1.527367 14 C 5.267470 3.747468 3.834799 4.092698 2.506729 15 H 4.509538 2.721747 2.870579 2.562245 2.233932 16 H 6.231549 4.592244 4.582567 4.793546 3.488508 17 H 5.376824 4.125437 4.242752 4.668371 2.727821 11 12 13 14 15 11 H 0.000000 12 H 1.760785 0.000000 13 C 2.141373 2.133476 0.000000 14 C 3.008460 2.648101 1.319240 0.000000 15 H 2.754399 3.044277 1.073382 2.069543 0.000000 16 H 3.960682 3.703073 2.086172 1.072655 2.400069 17 H 3.144736 2.470635 2.082198 1.072516 3.029850 16 17 16 H 0.000000 17 H 1.840838 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.109343 -0.291381 -0.149188 2 1 0 -3.892972 -0.285177 0.584888 3 1 0 -3.253924 -0.903831 -1.020439 4 6 0 -1.876123 0.500397 0.009869 5 1 0 -1.757457 1.212048 -0.806414 6 1 0 -1.893331 1.064284 0.935193 7 6 0 -0.582019 -0.374072 0.025917 8 1 0 -0.522608 -0.926352 -0.903061 9 1 0 -0.651662 -1.075803 0.846559 10 6 0 0.705854 0.473436 0.188651 11 1 0 0.646860 1.025714 1.118673 12 1 0 0.776614 1.174390 -0.631020 13 6 0 1.966234 -0.389203 0.200665 14 6 0 3.133496 0.028765 -0.250112 15 1 0 1.880257 -1.381848 0.599932 16 1 0 3.997677 -0.606033 -0.221638 17 1 0 3.241957 1.014957 -0.657482 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5815986 1.2445399 1.2069442 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 218.4954007833 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.42D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012490 -0.001232 0.002393 Ang= 1.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7642 S= 0.5071 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9438797. 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(UHF) = -232.247667799 A.U. after 23 cycles NFock= 23 Conv=0.18D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.5000 = 0.7642 S= 0.5071 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7642, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011843649 -0.014916359 0.001745193 2 1 0.000853677 0.001001844 -0.000282726 3 1 0.000081630 0.000881438 -0.000004309 4 6 0.012103403 0.021763821 -0.007745755 5 1 0.000779986 -0.002256562 0.001803725 6 1 0.000844100 -0.001364603 0.002704263 7 6 0.002627648 0.000245395 0.003823448 8 1 -0.002355884 -0.000614470 -0.001860781 9 1 -0.002043099 -0.000661229 -0.002206155 10 6 -0.007864817 -0.003002840 -0.007565386 11 1 0.002370289 -0.000591771 0.001185613 12 1 0.002894866 0.000672282 0.002822428 13 6 0.002436326 0.003730357 0.007166012 14 6 -0.002552178 -0.008021864 -0.001035733 15 1 0.000524080 -0.003182228 -0.000895767 16 1 0.001257601 0.002496791 0.000905023 17 1 -0.000113979 0.003819997 -0.000559093 ------------------------------------------------------------------- Cartesian Forces: Max 0.021763821 RMS 0.005310061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017018386 RMS 0.002678939 Search for a local minimum. Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.32D-02 DEPred=-2.68D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8268D-01 Trust test= 8.67D-01 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01238 0.02681 Eigenvalues --- 0.02681 0.02681 0.02682 0.03532 0.04057 Eigenvalues --- 0.04642 0.04818 0.05338 0.06090 0.08167 Eigenvalues --- 0.09104 0.10154 0.12096 0.12689 0.13124 Eigenvalues --- 0.15836 0.16000 0.16000 0.16000 0.16201 Eigenvalues --- 0.21729 0.22002 0.22019 0.23369 0.28324 Eigenvalues --- 0.28519 0.29020 0.37014 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37512 0.52430 0.54648 RFO step: Lambda=-2.87291763D-03 EMin= 2.36785537D-03 Quartic linear search produced a step of 0.11468. Iteration 1 RMS(Cart)= 0.08689679 RMS(Int)= 0.00434794 Iteration 2 RMS(Cart)= 0.00565843 RMS(Int)= 0.00013021 Iteration 3 RMS(Cart)= 0.00001945 RMS(Int)= 0.00012885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 -0.00062 0.00082 -0.00233 -0.00151 2.02762 R2 2.03097 0.00002 0.00103 -0.00055 0.00047 2.03145 R3 2.78569 0.01702 0.02577 0.01913 0.04490 2.83059 R4 2.05871 0.00001 0.00421 -0.00241 0.00180 2.06052 R5 2.04797 0.00091 0.00298 0.00096 0.00394 2.05191 R6 2.95164 -0.00359 0.00476 -0.01648 -0.01173 2.93991 R7 2.04540 0.00188 0.00268 0.00401 0.00670 2.05210 R8 2.04469 0.00202 0.00260 0.00448 0.00708 2.05177 R9 2.92961 -0.00409 0.00223 -0.01702 -0.01479 2.91481 R10 2.04705 0.00232 0.00287 0.00522 0.00809 2.05514 R11 2.04248 0.00246 0.00235 0.00593 0.00828 2.05076 R12 2.88631 -0.00547 -0.00274 -0.01965 -0.02239 2.86392 R13 2.49300 -0.00184 -0.00779 0.00101 -0.00678 2.48622 R14 2.02840 0.00203 0.00073 0.00560 0.00633 2.03473 R15 2.02702 0.00024 0.00058 0.00038 0.00095 2.02798 R16 2.02676 0.00143 0.00055 0.00393 0.00447 2.03123 A1 2.04802 0.00140 -0.00532 0.01194 0.00662 2.05465 A2 2.13372 -0.00101 0.00451 -0.00888 -0.00437 2.12934 A3 2.10144 -0.00039 0.00081 -0.00306 -0.00225 2.09919 A4 1.94029 -0.00051 0.00340 -0.01414 -0.01055 1.92974 A5 1.93726 -0.00001 0.00305 -0.00627 -0.00307 1.93419 A6 1.97525 -0.00424 0.00741 -0.02261 -0.01511 1.96014 A7 1.87716 -0.00155 -0.00384 -0.01156 -0.01607 1.86109 A8 1.85790 0.00335 -0.00605 0.02805 0.02166 1.87956 A9 1.87097 0.00327 -0.00455 0.02940 0.02454 1.89551 A10 1.89898 0.00158 -0.00134 0.01098 0.00966 1.90864 A11 1.89395 0.00174 -0.00191 0.01277 0.01086 1.90481 A12 1.96416 -0.00440 0.00614 -0.02095 -0.01477 1.94939 A13 1.90030 -0.00193 -0.00119 -0.02312 -0.02434 1.87595 A14 1.90016 0.00158 -0.00120 0.01044 0.00927 1.90943 A15 1.90541 0.00144 -0.00060 0.00929 0.00874 1.91415 A16 1.90033 0.00063 -0.00118 0.00190 0.00070 1.90103 A17 1.90638 0.00046 -0.00049 0.00481 0.00426 1.91063 A18 1.95799 -0.00165 0.00543 -0.00600 -0.00061 1.95737 A19 1.90077 -0.00154 -0.00113 -0.02420 -0.02535 1.87542 A20 1.90301 0.00068 -0.00087 0.00550 0.00462 1.90763 A21 1.89465 0.00139 -0.00183 0.01717 0.01528 1.90993 A22 2.15137 0.00442 0.00653 0.01875 0.02523 2.17661 A23 2.04782 -0.00460 -0.00534 -0.02481 -0.03021 2.01761 A24 2.08399 0.00018 -0.00119 0.00605 0.00479 2.08879 A25 2.11328 0.00149 0.00217 0.00925 0.01141 2.12470 A26 2.10666 0.00287 0.00141 0.01897 0.02038 2.12704 A27 2.06324 -0.00436 -0.00357 -0.02822 -0.03179 2.03144 D1 -2.09574 0.00103 -0.00015 0.00996 0.00988 -2.08586 D2 -0.00704 -0.00126 -0.00081 -0.01814 -0.01901 -0.02605 D3 2.09755 0.00000 0.00036 -0.00046 -0.00013 2.09742 D4 1.04556 0.00108 -0.00019 0.01165 0.01155 1.05711 D5 3.13426 -0.00121 -0.00084 -0.01644 -0.01734 3.11692 D6 -1.04433 0.00005 0.00033 0.00123 0.00154 -1.04279 D7 1.03057 -0.00044 -0.00191 -0.02068 -0.02259 1.00799 D8 -1.03462 -0.00001 0.00144 -0.00643 -0.00504 -1.03966 D9 3.13799 -0.00020 -0.00041 -0.01347 -0.01390 3.12408 D10 -1.10590 0.00050 -0.00673 -0.00838 -0.01482 -1.12073 D11 3.11209 0.00093 -0.00338 0.00586 0.00273 3.11481 D12 1.00151 0.00074 -0.00524 -0.00118 -0.00614 0.99537 D13 -3.11078 -0.00086 0.00353 -0.02232 -0.01902 -3.12980 D14 1.10721 -0.00043 0.00688 -0.00808 -0.00147 1.10574 D15 -1.00337 -0.00062 0.00503 -0.01512 -0.01034 -1.01370 D16 1.03552 -0.00045 -0.00134 -0.00799 -0.00932 1.02621 D17 -1.03815 0.00078 0.00104 0.01735 0.01839 -1.01976 D18 -3.13971 -0.00022 0.00022 -0.00364 -0.00343 3.14005 D19 -3.14092 -0.00021 0.00008 -0.00049 -0.00041 -3.14133 D20 1.06858 0.00102 0.00245 0.02485 0.02730 1.09588 D21 -1.03297 0.00002 0.00163 0.00386 0.00548 -1.02749 D22 -1.06848 -0.00078 -0.00244 -0.01690 -0.01934 -1.08782 D23 3.14103 0.00044 -0.00006 0.00843 0.00837 -3.13379 D24 1.03947 -0.00055 -0.00089 -0.01255 -0.01345 1.02602 D25 2.60456 -0.00056 -0.00154 -0.16388 -0.16549 2.43907 D26 -0.53795 -0.00083 -0.00165 -0.18375 -0.18531 -0.72326 D27 -1.57223 -0.00036 -0.00016 -0.16162 -0.16185 -1.73408 D28 1.56845 -0.00063 -0.00027 -0.18148 -0.18167 1.38677 D29 0.49622 -0.00102 -0.00314 -0.17769 -0.18092 0.31530 D30 -2.64629 -0.00129 -0.00325 -0.19756 -0.20075 -2.84704 D31 3.13784 -0.00057 -0.00043 -0.02656 -0.02710 3.11074 D32 -0.00581 -0.00049 -0.00067 -0.02389 -0.02466 -0.03047 D33 -0.00282 -0.00029 -0.00032 -0.00628 -0.00650 -0.00932 D34 3.13672 -0.00022 -0.00056 -0.00361 -0.00407 3.13265 Item Value Threshold Converged? Maximum Force 0.017018 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.440532 0.001800 NO RMS Displacement 0.087098 0.001200 NO Predicted change in Energy=-1.709265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.783141 -0.273915 0.132549 2 1 0 -3.433885 -1.288384 0.120901 3 1 0 -4.834662 -0.108737 0.282993 4 6 0 -2.855437 0.887200 -0.054093 5 1 0 -2.873627 1.536627 0.821600 6 1 0 -1.830351 0.547753 -0.168058 7 6 0 -3.232577 1.751425 -1.291505 8 1 0 -4.252806 2.107613 -1.184315 9 1 0 -3.195107 1.132446 -2.182745 10 6 0 -2.283781 2.956381 -1.455894 11 1 0 -1.265040 2.591048 -1.562788 12 1 0 -2.317808 3.568408 -0.560371 13 6 0 -2.640674 3.804539 -2.660078 14 6 0 -2.613099 5.119667 -2.684812 15 1 0 -2.914153 3.260233 -3.547936 16 1 0 -2.849009 5.672610 -3.573785 17 1 0 -2.353092 5.698301 -1.817085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072969 0.000000 3 H 1.074995 1.838482 0.000000 4 C 1.497885 2.257962 2.241172 0.000000 5 H 2.140110 2.964043 2.615908 1.090378 0.000000 6 H 2.139834 2.454836 3.108104 1.085824 1.745199 7 C 2.536346 3.357954 2.916492 1.555734 2.154111 8 H 2.761592 3.729211 2.720985 2.172430 2.500371 9 H 2.772042 3.350256 3.210691 2.169489 3.048409 10 C 3.899493 4.671943 4.350365 2.563854 2.747835 11 H 4.174088 4.752756 4.841275 2.776440 3.063440 12 H 4.170226 5.029730 4.535109 2.781050 2.519308 13 C 5.073242 5.856696 5.365536 3.917671 4.161703 14 C 6.196552 7.043354 6.409323 4.989308 5.020058 15 H 5.176033 5.866890 5.451086 4.223941 4.697372 16 H 7.068994 7.902418 7.227830 5.940406 6.035426 17 H 6.443095 7.330598 6.655089 5.148513 4.955113 6 7 8 9 10 6 H 0.000000 7 C 2.162683 0.000000 8 H 3.055198 1.085922 0.000000 9 H 2.502676 1.085748 1.751154 0.000000 10 C 2.768684 1.542452 2.161301 2.164617 0.000000 11 H 2.537696 2.156331 3.050196 2.497403 1.087533 12 H 3.084782 2.161663 2.503487 3.055431 1.085217 13 C 4.180125 2.537443 2.767021 2.770438 1.515520 14 C 5.277229 3.697312 3.743341 4.060633 2.509681 15 H 4.467187 2.733016 2.950801 2.543651 2.205977 16 H 6.237051 4.553199 4.515464 4.761078 3.490393 17 H 5.433295 4.077690 4.111247 4.657223 2.766475 11 12 13 14 15 11 H 0.000000 12 H 1.751683 0.000000 13 C 2.137515 2.137468 0.000000 14 C 3.077355 2.647046 1.315650 0.000000 15 H 2.666120 3.062049 1.076732 2.071982 0.000000 16 H 4.006132 3.713557 2.089965 1.073160 2.413395 17 H 3.302052 2.473261 2.092767 1.074881 3.042171 16 17 16 H 0.000000 17 H 1.825537 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.092438 -0.318822 -0.186280 2 1 0 -3.889138 -0.328819 0.532351 3 1 0 -3.205410 -0.925336 -1.066617 4 6 0 -1.855818 0.503097 0.010895 5 1 0 -1.745036 1.228047 -0.796012 6 1 0 -1.913579 1.071918 0.933999 7 6 0 -0.567068 -0.367716 0.044301 8 1 0 -0.490879 -0.933429 -0.879491 9 1 0 -0.640952 -1.081724 0.858907 10 6 0 0.699237 0.494671 0.222951 11 1 0 0.614880 1.057265 1.149827 12 1 0 0.765658 1.212233 -0.588460 13 6 0 1.961158 -0.343812 0.259048 14 6 0 3.095231 -0.016123 -0.321843 15 1 0 1.896354 -1.257920 0.824344 16 1 0 3.969322 -0.633613 -0.242201 17 1 0 3.196975 0.883608 -0.901069 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7266779 1.2587815 1.2264742 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 218.7765020790 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.40D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.016140 0.000148 -0.000811 Ang= 1.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7645 S= 0.5072 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9438880. 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(UHF) = -232.249757197 A.U. after 21 cycles NFock= 21 Conv=0.34D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7642 S= 0.5071 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7642, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003491641 -0.004677752 0.001095435 2 1 0.000900307 0.000367605 -0.000225165 3 1 0.000580794 0.001025911 -0.000100693 4 6 0.003291690 0.007290723 -0.002630349 5 1 -0.000908582 -0.001340176 -0.000291882 6 1 -0.001202858 -0.001172997 -0.000013580 7 6 0.000025924 -0.001587829 0.002415329 8 1 0.000571052 -0.000174037 0.000181891 9 1 0.000135880 0.000079765 0.000410765 10 6 -0.002013386 0.001621410 -0.001220225 11 1 -0.000248146 -0.000525630 -0.000565842 12 1 0.000815894 -0.000130308 0.000059431 13 6 0.002066062 -0.001564322 0.001283139 14 6 -0.001172553 0.000527515 0.000186824 15 1 0.000952598 -0.000081755 -0.000395287 16 1 -0.000495992 0.000314457 0.000091539 17 1 0.000192958 0.000027420 -0.000281330 ------------------------------------------------------------------- Cartesian Forces: Max 0.007290723 RMS 0.001681230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003886946 RMS 0.000746978 Search for a local minimum. Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.09D-03 DEPred=-1.71D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 8.4853D-01 1.3740D+00 Trust test= 1.22D+00 RLast= 4.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00237 0.00237 0.01284 0.02679 Eigenvalues --- 0.02681 0.02681 0.02736 0.03552 0.03978 Eigenvalues --- 0.04667 0.04769 0.05303 0.06033 0.08085 Eigenvalues --- 0.09132 0.09930 0.12035 0.12701 0.13081 Eigenvalues --- 0.15434 0.15999 0.16000 0.16068 0.16340 Eigenvalues --- 0.21346 0.21958 0.22016 0.25456 0.27300 Eigenvalues --- 0.28730 0.29616 0.36998 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37317 0.37853 0.48763 0.54601 RFO step: Lambda=-1.08828593D-03 EMin= 1.76364178D-03 Quartic linear search produced a step of 0.44369. Iteration 1 RMS(Cart)= 0.09513349 RMS(Int)= 0.02211244 Iteration 2 RMS(Cart)= 0.03791804 RMS(Int)= 0.00074278 Iteration 3 RMS(Cart)= 0.00109230 RMS(Int)= 0.00007029 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00007028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02762 -0.00005 -0.00067 0.00020 -0.00047 2.02714 R2 2.03145 -0.00042 0.00021 -0.00147 -0.00126 2.03019 R3 2.83059 0.00389 0.01992 0.00472 0.02464 2.85523 R4 2.06052 -0.00102 0.00080 -0.00339 -0.00260 2.05792 R5 2.05191 -0.00077 0.00175 -0.00305 -0.00130 2.05061 R6 2.93991 -0.00275 -0.00520 -0.01003 -0.01523 2.92468 R7 2.05210 -0.00058 0.00297 -0.00290 0.00007 2.05217 R8 2.05177 -0.00038 0.00314 -0.00227 0.00087 2.05264 R9 2.91481 0.00030 -0.00656 0.00440 -0.00217 2.91264 R10 2.05514 0.00000 0.00359 -0.00106 0.00253 2.05767 R11 2.05076 -0.00005 0.00367 -0.00135 0.00233 2.05309 R12 2.86392 -0.00150 -0.00993 -0.00339 -0.01332 2.85060 R13 2.48622 0.00084 -0.00301 0.00234 -0.00067 2.48555 R14 2.03473 0.00013 0.00281 -0.00059 0.00222 2.03695 R15 2.02798 0.00020 0.00042 0.00061 0.00103 2.02901 R16 2.03123 -0.00017 0.00198 -0.00132 0.00066 2.03189 A1 2.05465 0.00142 0.00294 0.00949 0.01243 2.06708 A2 2.12934 -0.00060 -0.00194 -0.00323 -0.00518 2.12417 A3 2.09919 -0.00082 -0.00100 -0.00626 -0.00726 2.09193 A4 1.92974 -0.00075 -0.00468 -0.00691 -0.01155 1.91820 A5 1.93419 -0.00090 -0.00136 -0.01251 -0.01383 1.92035 A6 1.96014 0.00012 -0.00671 0.00295 -0.00368 1.95646 A7 1.86109 0.00044 -0.00713 0.01206 0.00453 1.86562 A8 1.87956 0.00063 0.00961 0.00420 0.01369 1.89325 A9 1.89551 0.00055 0.01089 0.00124 0.01202 1.90753 A10 1.90864 -0.00043 0.00428 -0.00493 -0.00064 1.90800 A11 1.90481 -0.00050 0.00482 -0.00623 -0.00141 1.90340 A12 1.94939 0.00123 -0.00655 0.01148 0.00494 1.95433 A13 1.87595 0.00030 -0.01080 0.00503 -0.00578 1.87017 A14 1.90943 -0.00034 0.00411 -0.00309 0.00104 1.91047 A15 1.91415 -0.00029 0.00388 -0.00250 0.00140 1.91554 A16 1.90103 0.00002 0.00031 -0.00192 -0.00161 1.89942 A17 1.91063 -0.00024 0.00189 -0.00100 0.00081 1.91145 A18 1.95737 0.00025 -0.00027 0.00281 0.00250 1.95987 A19 1.87542 0.00003 -0.01125 0.00370 -0.00753 1.86789 A20 1.90763 -0.00035 0.00205 -0.00630 -0.00424 1.90339 A21 1.90993 0.00028 0.00678 0.00273 0.00948 1.91941 A22 2.17661 0.00062 0.01120 0.00044 0.01146 2.18807 A23 2.01761 -0.00032 -0.01340 0.00282 -0.01075 2.00685 A24 2.08879 -0.00030 0.00213 -0.00254 -0.00058 2.08821 A25 2.12470 0.00022 0.00506 0.00016 0.00521 2.12991 A26 2.12704 0.00004 0.00904 -0.00312 0.00591 2.13295 A27 2.03144 -0.00026 -0.01411 0.00297 -0.01115 2.02029 D1 -2.08586 0.00024 0.00438 -0.00161 0.00274 -2.08312 D2 -0.02605 -0.00025 -0.00843 0.00115 -0.00725 -0.03330 D3 2.09742 -0.00012 -0.00006 -0.00415 -0.00421 2.09321 D4 1.05711 0.00027 0.00512 -0.00071 0.00439 1.06149 D5 3.11692 -0.00023 -0.00769 0.00205 -0.00561 3.11131 D6 -1.04279 -0.00009 0.00068 -0.00325 -0.00257 -1.04536 D7 1.00799 -0.00001 -0.01002 0.00474 -0.00528 1.00271 D8 -1.03966 0.00017 -0.00224 0.00509 0.00284 -1.03682 D9 3.12408 0.00007 -0.00617 0.00500 -0.00117 3.12291 D10 -1.12073 0.00043 -0.00658 0.00866 0.00220 -1.11852 D11 3.11481 0.00060 0.00121 0.00901 0.01032 3.12514 D12 0.99537 0.00050 -0.00272 0.00892 0.00631 1.00168 D13 -3.12980 -0.00069 -0.00844 -0.00830 -0.01684 3.13654 D14 1.10574 -0.00052 -0.00065 -0.00795 -0.00872 1.09701 D15 -1.01370 -0.00061 -0.00459 -0.00804 -0.01274 -1.02644 D16 1.02621 0.00002 -0.00413 -0.00681 -0.01094 1.01527 D17 -1.01976 0.00011 0.00816 -0.00959 -0.00143 -1.02119 D18 3.14005 -0.00024 -0.00152 -0.01423 -0.01575 3.12430 D19 -3.14133 0.00005 -0.00018 -0.00762 -0.00780 3.13406 D20 1.09588 0.00014 0.01211 -0.01040 0.00171 1.09760 D21 -1.02749 -0.00021 0.00243 -0.01504 -0.01261 -1.04010 D22 -1.08782 0.00003 -0.00858 -0.00480 -0.01337 -1.10119 D23 -3.13379 0.00012 0.00371 -0.00758 -0.00386 -3.13765 D24 1.02602 -0.00023 -0.00597 -0.01222 -0.01819 1.00784 D25 2.43907 -0.00086 -0.07342 -0.21328 -0.28668 2.15239 D26 -0.72326 -0.00049 -0.08222 -0.17260 -0.25480 -0.97806 D27 -1.73408 -0.00091 -0.07181 -0.21818 -0.28998 -2.02406 D28 1.38677 -0.00054 -0.08061 -0.17750 -0.25810 1.12868 D29 0.31530 -0.00091 -0.08027 -0.21578 -0.29609 0.01921 D30 -2.84704 -0.00055 -0.08907 -0.17511 -0.26421 -3.11125 D31 3.11074 0.00063 -0.01202 0.04557 0.03355 -3.13889 D32 -0.03047 0.00042 -0.01094 0.03459 0.02364 -0.00683 D33 -0.00932 0.00025 -0.00288 0.00329 0.00041 -0.00892 D34 3.13265 0.00003 -0.00180 -0.00770 -0.00950 3.12315 Item Value Threshold Converged? Maximum Force 0.003887 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.643869 0.001800 NO RMS Displacement 0.131257 0.001200 NO Predicted change in Energy=-9.984839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.838605 -0.224191 0.138062 2 1 0 -3.544620 -1.255336 0.105878 3 1 0 -4.871625 0.007778 0.320401 4 6 0 -2.842099 0.892478 -0.069094 5 1 0 -2.802254 1.523112 0.817835 6 1 0 -1.847461 0.481786 -0.208908 7 6 0 -3.205046 1.778546 -1.285006 8 1 0 -4.202428 2.185667 -1.147925 9 1 0 -3.230972 1.161350 -2.178452 10 6 0 -2.201462 2.932336 -1.477891 11 1 0 -1.204726 2.513296 -1.606594 12 1 0 -2.175623 3.544721 -0.580848 13 6 0 -2.534997 3.786623 -2.675568 14 6 0 -2.742316 5.085236 -2.650421 15 1 0 -2.610756 3.252580 -3.608812 16 1 0 -2.979446 5.641406 -3.537712 17 1 0 -2.693813 5.655827 -1.740368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072717 0.000000 3 H 1.074331 1.844565 0.000000 4 C 1.510923 2.266551 2.247972 0.000000 5 H 2.142239 2.962729 2.612657 1.089004 0.000000 6 H 2.140899 2.448884 3.106512 1.085135 1.746479 7 C 2.537218 3.354744 2.913835 1.547672 2.156253 8 H 2.755639 3.720918 2.710535 2.164881 2.502734 9 H 2.766799 3.340197 3.204175 2.161691 3.048345 10 C 3.905792 4.674291 4.349329 2.560497 2.759932 11 H 4.180309 4.755024 4.841186 2.769828 3.067640 12 H 4.181752 5.038482 4.537692 2.782172 2.536904 13 C 5.069767 5.846121 5.358669 3.906929 4.171184 14 C 6.096516 6.960153 6.256222 4.924675 4.972033 15 H 5.256864 5.915432 5.574853 4.260658 4.756357 16 H 6.975292 7.820500 7.085417 5.882389 5.996877 17 H 6.278030 7.203934 6.394536 5.050212 4.861635 6 7 8 9 10 6 H 0.000000 7 C 2.163933 0.000000 8 H 3.054641 1.085961 0.000000 9 H 2.501002 1.086208 1.747838 0.000000 10 C 2.782234 1.541304 2.161079 2.164963 0.000000 11 H 2.548268 2.155123 3.050236 2.502090 1.088871 12 H 3.102838 2.162158 2.505304 3.057214 1.086449 13 C 4.180797 2.532786 2.770755 2.761080 1.508470 14 C 5.287107 3.607309 3.577279 3.982263 2.510444 15 H 4.451883 2.815321 3.118925 2.608417 2.193376 16 H 6.243717 4.477418 4.375946 4.688470 3.491014 17 H 5.461902 3.937261 3.830003 4.547612 2.780055 11 12 13 14 15 11 H 0.000000 12 H 1.748895 0.000000 13 C 2.129246 2.139047 0.000000 14 C 3.173110 2.641488 1.315298 0.000000 15 H 2.555844 3.072988 1.077908 2.072305 0.000000 16 H 4.082146 3.712851 2.093095 1.073705 2.418155 17 H 3.480053 2.463691 2.096126 1.075232 3.045254 16 17 16 H 0.000000 17 H 1.819956 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.063380 -0.401848 -0.161037 2 1 0 -3.870234 -0.323598 0.541520 3 1 0 -3.133560 -1.137558 -0.940775 4 6 0 -1.845361 0.487929 -0.073760 5 1 0 -1.752858 1.080065 -0.983017 6 1 0 -1.954408 1.187635 0.748455 7 6 0 -0.542532 -0.325557 0.116422 8 1 0 -0.435590 -1.029524 -0.703520 9 1 0 -0.618019 -0.907487 1.030483 10 6 0 0.700893 0.583094 0.178599 11 1 0 0.579521 1.289176 0.998573 12 1 0 0.770476 1.166138 -0.735507 13 6 0 1.972578 -0.200818 0.387838 14 6 0 3.024000 -0.170938 -0.401863 15 1 0 1.979158 -0.833238 1.260699 16 1 0 3.902865 -0.754590 -0.202395 17 1 0 3.055465 0.431809 -1.291711 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3488113 1.2785884 1.2543640 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.1270289575 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.53D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994297 0.106628 -0.001144 -0.001854 Ang= 12.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7644 S= 0.5072 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9438997. 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(UHF) = -232.250700217 A.U. after 20 cycles NFock= 20 Conv=0.77D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7649 S= 0.5074 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7649, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000785127 0.001111850 -0.000066656 2 1 0.000249996 0.000114258 -0.000117573 3 1 0.000077012 0.000153983 -0.000010214 4 6 -0.000361989 -0.001549757 0.001111654 5 1 -0.000457391 -0.000019407 -0.000400736 6 1 -0.000430619 0.000008772 -0.000469423 7 6 -0.002146303 -0.001372628 -0.000739148 8 1 0.000910268 0.000406462 0.000127102 9 1 0.000453681 0.000369364 0.000385386 10 6 0.003067658 0.002216298 0.002042358 11 1 -0.000927742 -0.000482814 -0.000202379 12 1 -0.000462117 -0.000093816 -0.000825682 13 6 -0.001051359 -0.002220698 -0.001346615 14 6 -0.001432326 0.002227245 0.000761149 15 1 0.000801915 0.000844573 -0.000025689 16 1 0.000096815 -0.000771326 -0.000353215 17 1 0.000827373 -0.000942360 0.000129680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003067658 RMS 0.001035720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780127 RMS 0.000511835 Search for a local minimum. Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -9.43D-04 DEPred=-9.98D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 1.4270D+00 2.0384D+00 Trust test= 9.44D-01 RLast= 6.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00181 0.00237 0.00238 0.01325 0.02675 Eigenvalues --- 0.02681 0.02689 0.02736 0.03514 0.03977 Eigenvalues --- 0.04682 0.04771 0.05380 0.05893 0.08186 Eigenvalues --- 0.09163 0.10131 0.12084 0.12794 0.13067 Eigenvalues --- 0.15805 0.16000 0.16010 0.16065 0.16312 Eigenvalues --- 0.21577 0.21971 0.22483 0.25460 0.27380 Eigenvalues --- 0.28695 0.29733 0.37148 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37241 0.37325 0.37632 0.49389 0.54563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.37634863D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22819 -0.22819 Iteration 1 RMS(Cart)= 0.06759156 RMS(Int)= 0.00244951 Iteration 2 RMS(Cart)= 0.00331238 RMS(Int)= 0.00002574 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00002505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02714 -0.00004 -0.00011 -0.00016 -0.00026 2.02688 R2 2.03019 -0.00004 -0.00029 0.00010 -0.00019 2.03000 R3 2.85523 -0.00178 0.00562 -0.00489 0.00073 2.85596 R4 2.05792 -0.00035 -0.00059 -0.00062 -0.00121 2.05671 R5 2.05061 -0.00034 -0.00030 -0.00062 -0.00092 2.04969 R6 2.92468 0.00011 -0.00348 0.00210 -0.00138 2.92330 R7 2.05217 -0.00067 0.00002 -0.00173 -0.00172 2.05045 R8 2.05264 -0.00054 0.00020 -0.00141 -0.00121 2.05143 R9 2.91264 0.00116 -0.00049 0.00429 0.00380 2.91644 R10 2.05767 -0.00064 0.00058 -0.00193 -0.00136 2.05631 R11 2.05309 -0.00075 0.00053 -0.00224 -0.00171 2.05138 R12 2.85060 0.00034 -0.00304 0.00199 -0.00105 2.84954 R13 2.48555 0.00060 -0.00015 0.00101 0.00086 2.48642 R14 2.03695 -0.00045 0.00051 -0.00140 -0.00089 2.03606 R15 2.02901 -0.00013 0.00023 -0.00052 -0.00029 2.02872 R16 2.03189 -0.00035 0.00015 -0.00095 -0.00080 2.03109 A1 2.06708 0.00031 0.00284 0.00071 0.00355 2.07063 A2 2.12417 -0.00028 -0.00118 -0.00150 -0.00269 2.12148 A3 2.09193 -0.00003 -0.00166 0.00079 -0.00087 2.09106 A4 1.91820 -0.00007 -0.00263 0.00076 -0.00187 1.91632 A5 1.92035 0.00000 -0.00316 0.00205 -0.00111 1.91924 A6 1.95646 0.00022 -0.00084 -0.00001 -0.00084 1.95562 A7 1.86562 0.00034 0.00103 0.00304 0.00402 1.86964 A8 1.89325 -0.00018 0.00312 -0.00248 0.00063 1.89388 A9 1.90753 -0.00031 0.00274 -0.00329 -0.00057 1.90696 A10 1.90800 0.00010 -0.00015 0.00257 0.00242 1.91041 A11 1.90340 -0.00016 -0.00032 0.00144 0.00111 1.90451 A12 1.95433 0.00056 0.00113 0.00032 0.00145 1.95577 A13 1.87017 0.00035 -0.00132 0.00462 0.00329 1.87347 A14 1.91047 -0.00060 0.00024 -0.00673 -0.00649 1.90397 A15 1.91554 -0.00025 0.00032 -0.00197 -0.00165 1.91389 A16 1.89942 0.00004 -0.00037 -0.00066 -0.00102 1.89840 A17 1.91145 0.00039 0.00019 -0.00006 0.00009 1.91154 A18 1.95987 -0.00149 0.00057 -0.01115 -0.01060 1.94927 A19 1.86789 0.00019 -0.00172 0.00884 0.00712 1.87500 A20 1.90339 0.00072 -0.00097 0.00669 0.00571 1.90910 A21 1.91941 0.00022 0.00216 -0.00264 -0.00051 1.91890 A22 2.18807 -0.00139 0.00262 -0.00767 -0.00511 2.18296 A23 2.00685 0.00127 -0.00245 0.00781 0.00529 2.01214 A24 2.08821 0.00012 -0.00013 0.00006 -0.00013 2.08808 A25 2.12991 -0.00044 0.00119 -0.00331 -0.00221 2.12769 A26 2.13295 -0.00082 0.00135 -0.00570 -0.00444 2.12851 A27 2.02029 0.00127 -0.00254 0.00922 0.00659 2.02688 D1 -2.08312 -0.00021 0.00063 -0.00425 -0.00363 -2.08675 D2 -0.03330 0.00017 -0.00166 0.00113 -0.00052 -0.03382 D3 2.09321 -0.00008 -0.00096 -0.00163 -0.00259 2.09062 D4 1.06149 -0.00017 0.00100 -0.00280 -0.00180 1.05969 D5 3.11131 0.00020 -0.00128 0.00259 0.00132 3.11263 D6 -1.04536 -0.00004 -0.00059 -0.00018 -0.00076 -1.04612 D7 1.00271 0.00023 -0.00120 -0.00093 -0.00213 1.00058 D8 -1.03682 -0.00016 0.00065 -0.00874 -0.00809 -1.04491 D9 3.12291 -0.00010 -0.00027 -0.00745 -0.00772 3.11519 D10 -1.11852 0.00030 0.00050 -0.00019 0.00033 -1.11819 D11 3.12514 -0.00008 0.00236 -0.00800 -0.00564 3.11950 D12 1.00168 -0.00003 0.00144 -0.00671 -0.00526 0.99642 D13 3.13654 0.00016 -0.00384 -0.00064 -0.00450 3.13204 D14 1.09701 -0.00023 -0.00199 -0.00846 -0.01046 1.08655 D15 -1.02644 -0.00017 -0.00291 -0.00717 -0.01009 -1.03653 D16 1.01527 0.00011 -0.00250 -0.00879 -0.01129 1.00398 D17 -1.02119 -0.00036 -0.00033 -0.01899 -0.01931 -1.04049 D18 3.12430 0.00009 -0.00359 -0.00798 -0.01158 3.11272 D19 3.13406 0.00018 -0.00178 -0.00996 -0.01175 3.12231 D20 1.09760 -0.00029 0.00039 -0.02016 -0.01977 1.07783 D21 -1.04010 0.00016 -0.00288 -0.00916 -0.01204 -1.05214 D22 -1.10119 0.00011 -0.00305 -0.00946 -0.01252 -1.11371 D23 -3.13765 -0.00036 -0.00088 -0.01966 -0.02053 3.12500 D24 1.00784 0.00009 -0.00415 -0.00865 -0.01280 0.99503 D25 2.15239 -0.00016 -0.06542 -0.06991 -0.13529 2.01710 D26 -0.97806 -0.00031 -0.05814 -0.09165 -0.14979 -1.12785 D27 -2.02406 -0.00058 -0.06617 -0.07337 -0.13953 -2.16359 D28 1.12868 -0.00072 -0.05889 -0.09511 -0.15403 0.97464 D29 0.01921 0.00020 -0.06756 -0.06028 -0.12784 -0.10863 D30 -3.11125 0.00005 -0.06029 -0.08203 -0.14234 3.02960 D31 -3.13889 -0.00010 0.00766 -0.01655 -0.00887 3.13542 D32 -0.00683 0.00047 0.00540 0.01109 0.01651 0.00968 D33 -0.00892 0.00006 0.00009 0.00617 0.00625 -0.00267 D34 3.12315 0.00062 -0.00217 0.03381 0.03162 -3.12842 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.312074 0.001800 NO RMS Displacement 0.067778 0.001200 NO Predicted change in Energy=-1.698637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.864462 -0.194462 0.140474 2 1 0 -3.603576 -1.233768 0.093536 3 1 0 -4.885138 0.071471 0.344117 4 6 0 -2.834862 0.890013 -0.078369 5 1 0 -2.759805 1.512044 0.811562 6 1 0 -1.858568 0.446373 -0.241157 7 6 0 -3.191223 1.794841 -1.281417 8 1 0 -4.171771 2.232810 -1.126341 9 1 0 -3.246573 1.187186 -2.179276 10 6 0 -2.159639 2.925036 -1.482196 11 1 0 -1.175530 2.480873 -1.617570 12 1 0 -2.118255 3.541245 -0.589458 13 6 0 -2.493150 3.777407 -2.680544 14 6 0 -2.816637 5.051974 -2.635327 15 1 0 -2.450415 3.271944 -3.631097 16 1 0 -3.039689 5.612633 -3.523260 17 1 0 -2.858955 5.595593 -1.709098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072578 0.000000 3 H 1.074230 1.846305 0.000000 4 C 1.511309 2.265154 2.247696 0.000000 5 H 2.140744 2.960911 2.609750 1.088363 0.000000 6 H 2.140075 2.445393 3.105353 1.084650 1.748170 7 C 2.536208 3.351568 2.912337 1.546942 2.155611 8 H 2.755160 3.718617 2.709709 2.165335 2.503722 9 H 2.769834 3.339782 3.208929 2.161395 3.047555 10 C 3.907780 4.675846 4.348171 2.562806 2.760086 11 H 4.180728 4.756243 4.838866 2.766470 3.057653 12 H 4.187785 5.047119 4.535034 2.793522 2.547960 13 C 5.061066 5.834419 5.348284 3.901939 4.171065 14 C 6.027280 6.897574 6.161266 4.884699 4.941193 15 H 5.314156 5.958533 5.654487 4.294563 4.788548 16 H 6.915602 7.763530 7.004767 5.849134 5.973597 17 H 6.160901 7.102403 6.231936 4.980194 4.799889 6 7 8 9 10 6 H 0.000000 7 C 2.162516 0.000000 8 H 3.053819 1.085052 0.000000 9 H 2.496331 1.085570 1.748712 0.000000 10 C 2.788295 1.543314 2.157426 2.165057 0.000000 11 H 2.549557 2.155611 3.046359 2.505666 1.088153 12 H 3.125217 2.163329 2.493426 3.056505 1.085546 13 C 4.177211 2.524962 2.760271 2.743750 1.507914 14 C 5.278400 3.547154 3.472912 3.915280 2.507035 15 H 4.452620 2.872565 3.211957 2.662305 2.196058 16 H 6.233577 4.429939 4.295351 4.629652 3.487637 17 H 5.447025 3.839144 3.656693 4.450323 2.769910 11 12 13 14 15 11 H 0.000000 12 H 1.752180 0.000000 13 C 2.132379 2.137513 0.000000 14 C 3.215529 2.637351 1.315754 0.000000 15 H 2.511059 3.071551 1.077437 2.072242 0.000000 16 H 4.112744 3.707679 2.092111 1.073553 2.416133 17 H 3.541720 2.454094 2.093638 1.074808 3.043079 16 17 16 H 0.000000 17 H 1.823223 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.042523 -0.458128 -0.076962 2 1 0 -3.852206 -0.256461 0.596957 3 1 0 -3.093163 -1.335539 -0.694664 4 6 0 -1.842600 0.456219 -0.167565 5 1 0 -1.757807 0.854204 -1.176996 6 1 0 -1.970237 1.301946 0.499458 7 6 0 -0.526281 -0.276575 0.183644 8 1 0 -0.400223 -1.129132 -0.475594 9 1 0 -0.591593 -0.658531 1.197698 10 6 0 0.703378 0.647113 0.054976 11 1 0 0.562661 1.509758 0.703142 12 1 0 0.776171 1.014413 -0.963945 13 6 0 1.976860 -0.063959 0.437633 14 6 0 2.975512 -0.318926 -0.380226 15 1 0 2.041121 -0.370006 1.468690 16 1 0 3.863290 -0.825054 -0.051287 17 1 0 2.955913 -0.020061 -1.412461 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6288911 1.2959243 1.2706285 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4157847723 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.57D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992984 0.118240 -0.001360 -0.000777 Ang= 13.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7649 S= 0.5074 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439023. 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(UHF) = -232.250843271 A.U. after 18 cycles NFock= 18 Conv=0.83D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7656, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001284557 0.001320151 -0.000209917 2 1 -0.000096473 -0.000076963 -0.000059548 3 1 0.000005916 -0.000080318 0.000010288 4 6 -0.001233958 -0.001970225 0.000902375 5 1 -0.000036963 0.000256780 -0.000114638 6 1 -0.000040958 0.000104792 -0.000175592 7 6 -0.001045301 -0.000634972 -0.000341194 8 1 0.000251363 0.000090558 0.000044706 9 1 0.000160718 0.000135762 0.000157021 10 6 0.001114281 0.000614347 0.000981635 11 1 -0.000557710 0.000228328 -0.000045122 12 1 -0.000314919 -0.000181823 -0.000232533 13 6 0.001650730 -0.000420951 -0.001391206 14 6 0.000416443 0.001283643 0.000124088 15 1 -0.000763230 0.000128763 0.000216091 16 1 -0.000600074 -0.000401954 -0.000010361 17 1 -0.000194422 -0.000395918 0.000143907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001970225 RMS 0.000667900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001685403 RMS 0.000345401 Search for a local minimum. Step number 5 out of a maximum of 87 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= -1.43D-04 DEPred=-1.70D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 2.4000D+00 1.0602D+00 Trust test= 8.42D-01 RLast= 3.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01538 0.02632 Eigenvalues --- 0.02681 0.02684 0.03198 0.03517 0.04041 Eigenvalues --- 0.04696 0.04750 0.05276 0.05904 0.08146 Eigenvalues --- 0.09030 0.10041 0.12077 0.12736 0.13062 Eigenvalues --- 0.15441 0.15970 0.16001 0.16037 0.16094 Eigenvalues --- 0.21099 0.21713 0.22005 0.25467 0.27427 Eigenvalues --- 0.28689 0.29253 0.36867 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37258 0.37318 0.37433 0.48913 0.54427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.56735563D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85172 0.16101 -0.01272 Iteration 1 RMS(Cart)= 0.01164412 RMS(Int)= 0.00011095 Iteration 2 RMS(Cart)= 0.00015660 RMS(Int)= 0.00003119 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02688 0.00005 0.00003 0.00001 0.00005 2.02693 R2 2.03000 -0.00002 0.00001 -0.00002 -0.00001 2.02999 R3 2.85596 -0.00169 0.00021 -0.00471 -0.00451 2.85145 R4 2.05671 0.00005 0.00015 -0.00016 -0.00002 2.05669 R5 2.04969 -0.00005 0.00012 -0.00033 -0.00021 2.04948 R6 2.92330 0.00051 0.00001 0.00212 0.00213 2.92543 R7 2.05045 -0.00018 0.00026 -0.00099 -0.00073 2.04972 R8 2.05143 -0.00021 0.00019 -0.00094 -0.00075 2.05068 R9 2.91644 0.00116 -0.00059 0.00462 0.00403 2.92047 R10 2.05631 -0.00059 0.00023 -0.00201 -0.00178 2.05453 R11 2.05138 -0.00031 0.00028 -0.00145 -0.00116 2.05022 R12 2.84954 0.00073 -0.00001 0.00273 0.00272 2.85226 R13 2.48642 0.00057 -0.00014 0.00138 0.00124 2.48766 R14 2.03606 -0.00028 0.00016 -0.00107 -0.00091 2.03515 R15 2.02872 -0.00008 0.00006 -0.00038 -0.00033 2.02840 R16 2.03109 -0.00007 0.00013 -0.00043 -0.00030 2.03079 A1 2.07063 -0.00012 -0.00037 -0.00023 -0.00060 2.07003 A2 2.12148 0.00008 0.00033 -0.00031 0.00002 2.12150 A3 2.09106 0.00004 0.00004 0.00053 0.00057 2.09163 A4 1.91632 0.00010 0.00013 0.00125 0.00138 1.91770 A5 1.91924 0.00002 -0.00001 0.00106 0.00105 1.92029 A6 1.95562 0.00019 0.00008 0.00001 0.00009 1.95570 A7 1.86964 0.00011 -0.00054 0.00167 0.00112 1.87076 A8 1.89388 -0.00023 0.00008 -0.00182 -0.00174 1.89215 A9 1.90696 -0.00020 0.00024 -0.00214 -0.00190 1.90506 A10 1.91041 -0.00004 -0.00037 0.00135 0.00098 1.91140 A11 1.90451 -0.00008 -0.00018 0.00074 0.00055 1.90506 A12 1.95577 0.00032 -0.00015 0.00050 0.00034 1.95612 A13 1.87347 0.00013 -0.00056 0.00240 0.00184 1.87531 A14 1.90397 -0.00019 0.00098 -0.00346 -0.00248 1.90149 A15 1.91389 -0.00014 0.00026 -0.00143 -0.00117 1.91272 A16 1.89840 0.00008 0.00013 0.00024 0.00038 1.89878 A17 1.91154 -0.00006 0.00000 -0.00092 -0.00092 1.91062 A18 1.94927 -0.00022 0.00160 -0.00561 -0.00401 1.94526 A19 1.87500 0.00010 -0.00115 0.00476 0.00361 1.87861 A20 1.90910 0.00003 -0.00090 0.00268 0.00178 1.91088 A21 1.91890 0.00009 0.00020 -0.00072 -0.00052 1.91837 A22 2.18296 -0.00065 0.00090 -0.00516 -0.00440 2.17855 A23 2.01214 0.00054 -0.00092 0.00493 0.00386 2.01600 A24 2.08808 0.00011 0.00001 0.00032 0.00018 2.08826 A25 2.12769 -0.00008 0.00039 -0.00154 -0.00118 2.12651 A26 2.12851 -0.00031 0.00073 -0.00336 -0.00266 2.12584 A27 2.02688 0.00040 -0.00112 0.00510 0.00394 2.03082 D1 -2.08675 -0.00015 0.00057 -0.00362 -0.00305 -2.08980 D2 -0.03382 0.00006 -0.00002 -0.00021 -0.00023 -0.03404 D3 2.09062 -0.00005 0.00033 -0.00219 -0.00186 2.08876 D4 1.05969 -0.00011 0.00032 -0.00185 -0.00153 1.05817 D5 3.11263 0.00010 -0.00027 0.00156 0.00130 3.11392 D6 -1.04612 -0.00001 0.00008 -0.00041 -0.00033 -1.04646 D7 1.00058 0.00008 0.00025 0.00070 0.00094 1.00152 D8 -1.04491 -0.00001 0.00124 -0.00340 -0.00216 -1.04707 D9 3.11519 0.00002 0.00113 -0.00242 -0.00129 3.11390 D10 -1.11819 -0.00002 -0.00002 0.00035 0.00034 -1.11786 D11 3.11950 -0.00010 0.00097 -0.00374 -0.00277 3.11673 D12 0.99642 -0.00007 0.00086 -0.00276 -0.00190 0.99452 D13 3.13204 0.00009 0.00045 0.00055 0.00100 3.13304 D14 1.08655 0.00001 0.00144 -0.00354 -0.00210 1.08445 D15 -1.03653 0.00004 0.00133 -0.00257 -0.00123 -1.03776 D16 1.00398 0.00005 0.00153 -0.00372 -0.00219 1.00180 D17 -1.04049 -0.00008 0.00284 -0.00906 -0.00621 -1.04671 D18 3.11272 0.00000 0.00152 -0.00377 -0.00226 3.11047 D19 3.12231 0.00007 0.00164 -0.00407 -0.00242 3.11988 D20 1.07783 -0.00005 0.00295 -0.00940 -0.00645 1.07138 D21 -1.05214 0.00002 0.00162 -0.00412 -0.00249 -1.05463 D22 -1.11371 0.00004 0.00169 -0.00399 -0.00231 -1.11602 D23 3.12500 -0.00008 0.00300 -0.00933 -0.00634 3.11866 D24 0.99503 -0.00001 0.00167 -0.00404 -0.00238 0.99265 D25 2.01710 -0.00029 0.01641 -0.03805 -0.02165 1.99545 D26 -1.12785 0.00030 0.01897 -0.00770 0.01128 -1.11657 D27 -2.16359 -0.00031 0.01700 -0.03956 -0.02257 -2.18616 D28 0.97464 0.00027 0.01956 -0.00921 0.01036 0.98500 D29 -0.10863 -0.00012 0.01519 -0.03261 -0.01743 -0.12606 D30 3.02960 0.00046 0.01774 -0.00226 0.01550 3.04510 D31 3.13542 0.00089 0.00174 0.03159 0.03331 -3.11445 D32 0.00968 0.00005 -0.00215 0.01523 0.01307 0.02274 D33 -0.00267 0.00028 -0.00092 0.00001 -0.00090 -0.00357 D34 -3.12842 -0.00056 -0.00481 -0.01635 -0.02114 3.13363 Item Value Threshold Converged? Maximum Force 0.001685 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.059896 0.001800 NO RMS Displacement 0.011705 0.001200 NO Predicted change in Energy=-5.149691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.869538 -0.187802 0.137731 2 1 0 -3.614779 -1.228546 0.088466 3 1 0 -4.889012 0.083065 0.340868 4 6 0 -2.835290 0.889389 -0.078687 5 1 0 -2.757515 1.511751 0.810769 6 1 0 -1.861260 0.441475 -0.242567 7 6 0 -3.185439 1.798020 -1.282144 8 1 0 -4.162827 2.242474 -1.128290 9 1 0 -3.241167 1.192594 -2.181006 10 6 0 -2.147084 2.925395 -1.480268 11 1 0 -1.165078 2.477853 -1.612169 12 1 0 -2.109723 3.543300 -0.589273 13 6 0 -2.478282 3.776013 -2.682308 14 6 0 -2.821624 5.045904 -2.632965 15 1 0 -2.447302 3.269030 -3.631961 16 1 0 -3.071384 5.599765 -3.517840 17 1 0 -2.870946 5.583532 -1.703777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072603 0.000000 3 H 1.074225 1.845996 0.000000 4 C 1.508923 2.263006 2.245876 0.000000 5 H 2.139640 2.960719 2.608684 1.088355 0.000000 6 H 2.138644 2.444050 3.104213 1.084536 1.748795 7 C 2.535257 3.350076 2.911597 1.548071 2.155309 8 H 2.755916 3.718714 2.710870 2.166763 2.503759 9 H 2.770719 3.339462 3.210342 2.162502 3.047376 10 C 3.908550 4.676567 4.348970 2.565809 2.760410 11 H 4.181145 4.757162 4.839116 2.768464 3.056115 12 H 4.188868 5.049262 4.534626 2.798283 2.550871 13 C 5.059649 5.832189 5.346875 3.903703 4.172103 14 C 6.013864 6.885057 6.143903 4.878641 4.934942 15 H 5.308768 5.952543 5.647626 4.294063 4.787704 16 H 6.891748 7.741225 6.973333 5.837051 5.962150 17 H 6.139759 7.083067 6.205505 4.967612 4.786983 6 7 8 9 10 6 H 0.000000 7 C 2.162033 0.000000 8 H 3.053738 1.084665 0.000000 9 H 2.495169 1.085171 1.749261 0.000000 10 C 2.789885 1.545448 2.157195 2.165790 0.000000 11 H 2.550944 2.157069 3.045659 2.507111 1.087210 12 H 3.131016 2.164079 2.489562 3.056075 1.084930 13 C 4.177583 2.524477 2.757608 2.739954 1.509352 14 C 5.276084 3.536358 3.452838 3.902342 2.506047 15 H 4.452696 2.868859 3.203937 2.654633 2.199545 16 H 6.228947 4.411872 4.262933 4.608591 3.486874 17 H 5.440161 3.821882 3.628058 4.432284 2.763987 11 12 13 14 15 11 H 0.000000 12 H 1.753239 0.000000 13 C 2.134226 2.137939 0.000000 14 C 3.221963 2.634634 1.316412 0.000000 15 H 2.519844 3.073618 1.076955 2.072532 0.000000 16 H 4.124551 3.705448 2.091879 1.073381 2.415539 17 H 3.544519 2.446247 2.092566 1.074648 3.042086 16 17 16 H 0.000000 17 H 1.825175 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.037408 -0.465587 -0.066686 2 1 0 -3.847486 -0.253133 0.603474 3 1 0 -3.084519 -1.357097 -0.664140 4 6 0 -1.843515 0.450459 -0.177713 5 1 0 -1.758251 0.825452 -1.195862 6 1 0 -1.973472 1.310132 0.470586 7 6 0 -0.522967 -0.268510 0.190745 8 1 0 -0.391390 -1.134711 -0.448693 9 1 0 -0.585424 -0.625630 1.213565 10 6 0 0.704649 0.658030 0.039436 11 1 0 0.560065 1.535826 0.664412 12 1 0 0.778542 0.995353 -0.989070 13 6 0 1.978724 -0.043235 0.443299 14 6 0 2.967157 -0.336688 -0.375130 15 1 0 2.039851 -0.334283 1.478377 16 1 0 3.843033 -0.859339 -0.040729 17 1 0 2.939214 -0.069384 -1.415628 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4795391 1.2996861 1.2734576 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4538317117 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.62D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.013112 -0.000194 -0.000068 Ang= 1.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7656 S= 0.5078 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439037. 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(UHF) = -232.250879406 A.U. after 17 cycles NFock= 17 Conv=0.69D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7659 S= 0.5079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7659, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529584 0.000444286 -0.000026842 2 1 -0.000119122 -0.000075425 -0.000060140 3 1 0.000001674 -0.000065803 0.000019760 4 6 -0.000620162 -0.000614027 0.000131557 5 1 0.000045480 0.000142335 -0.000020318 6 1 0.000037356 0.000062716 -0.000000027 7 6 -0.000060020 0.000072872 -0.000113106 8 1 -0.000053061 -0.000042706 0.000049041 9 1 0.000015346 -0.000055889 0.000033365 10 6 0.000723969 0.000157531 -0.000315637 11 1 -0.000014219 0.000003827 0.000171617 12 1 -0.000001241 -0.000024108 0.000017638 13 6 -0.000958638 -0.000102110 0.000132794 14 6 -0.000268632 -0.000178292 -0.000006510 15 1 0.000318279 0.000013752 0.000031974 16 1 0.000253588 0.000155521 0.000003870 17 1 0.000169818 0.000105521 -0.000049037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958638 RMS 0.000254782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508476 RMS 0.000111368 Search for a local minimum. Step number 6 out of a maximum of 87 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 6 DE= -3.61D-05 DEPred=-5.15D-05 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 2.4000D+00 1.8621D-01 Trust test= 7.02D-01 RLast= 6.21D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00238 0.01728 0.02583 Eigenvalues --- 0.02681 0.02697 0.03517 0.03839 0.04148 Eigenvalues --- 0.04696 0.04724 0.05243 0.05928 0.08166 Eigenvalues --- 0.08919 0.09769 0.12077 0.12680 0.13061 Eigenvalues --- 0.15070 0.15958 0.16001 0.16040 0.16217 Eigenvalues --- 0.20056 0.21742 0.22081 0.25468 0.27023 Eigenvalues --- 0.28481 0.28708 0.36601 0.37227 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37253 0.37316 0.37468 0.48142 0.54321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.29962706D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77031 0.25971 -0.11320 0.08318 Iteration 1 RMS(Cart)= 0.01120507 RMS(Int)= 0.00006258 Iteration 2 RMS(Cart)= 0.00009755 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02693 0.00005 0.00002 0.00013 0.00015 2.02708 R2 2.02999 -0.00001 0.00010 -0.00013 -0.00003 2.02997 R3 2.85145 -0.00051 -0.00099 -0.00082 -0.00182 2.84964 R4 2.05669 0.00007 0.00018 0.00004 0.00023 2.05692 R5 2.04948 0.00001 0.00013 -0.00010 0.00003 2.04950 R6 2.92543 0.00007 0.00074 -0.00013 0.00061 2.92604 R7 2.04972 0.00004 0.00011 -0.00001 0.00010 2.04982 R8 2.05068 0.00000 0.00006 -0.00009 -0.00003 2.05065 R9 2.92047 0.00025 -0.00063 0.00144 0.00081 2.92128 R10 2.05453 -0.00004 0.00016 -0.00036 -0.00020 2.05433 R11 2.05022 0.00000 0.00002 -0.00004 -0.00002 2.05020 R12 2.85226 0.00001 0.00045 0.00022 0.00067 2.85293 R13 2.48766 0.00004 -0.00020 0.00040 0.00019 2.48785 R14 2.03515 -0.00003 0.00000 -0.00011 -0.00012 2.03503 R15 2.02840 0.00002 -0.00002 0.00005 0.00003 2.02843 R16 2.03079 0.00000 -0.00001 0.00002 0.00001 2.03080 A1 2.07003 -0.00012 -0.00079 -0.00028 -0.00107 2.06896 A2 2.12150 0.00012 0.00034 0.00055 0.00090 2.12240 A3 2.09163 0.00001 0.00045 -0.00028 0.00017 2.09180 A4 1.91770 0.00006 0.00059 0.00056 0.00115 1.91885 A5 1.92029 0.00000 0.00088 -0.00052 0.00035 1.92064 A6 1.95570 0.00011 0.00026 0.00049 0.00075 1.95645 A7 1.87076 0.00001 -0.00051 0.00013 -0.00036 1.87039 A8 1.89215 -0.00011 -0.00072 -0.00033 -0.00105 1.89110 A9 1.90506 -0.00008 -0.00058 -0.00035 -0.00092 1.90414 A10 1.91140 -0.00007 -0.00010 -0.00066 -0.00076 1.91064 A11 1.90506 -0.00005 0.00002 -0.00071 -0.00069 1.90437 A12 1.95612 0.00006 -0.00045 0.00075 0.00030 1.95642 A13 1.87531 0.00002 0.00016 0.00004 0.00019 1.87550 A14 1.90149 0.00004 0.00029 0.00061 0.00090 1.90239 A15 1.91272 0.00000 0.00010 -0.00005 0.00006 1.91278 A16 1.89878 0.00001 0.00002 0.00031 0.00033 1.89911 A17 1.91062 0.00004 0.00015 -0.00065 -0.00051 1.91011 A18 1.94526 -0.00019 0.00040 -0.00012 0.00027 1.94553 A19 1.87861 -0.00006 0.00001 -0.00063 -0.00062 1.87799 A20 1.91088 0.00017 0.00012 0.00073 0.00085 1.91173 A21 1.91837 0.00004 -0.00068 0.00034 -0.00035 1.91802 A22 2.17855 0.00010 -0.00010 0.00035 0.00030 2.17886 A23 2.01600 -0.00014 0.00017 -0.00060 -0.00038 2.01562 A24 2.08826 0.00004 0.00000 0.00026 0.00031 2.08857 A25 2.12651 0.00008 -0.00023 0.00059 0.00037 2.12688 A26 2.12584 0.00003 -0.00001 0.00014 0.00013 2.12598 A27 2.03082 -0.00010 0.00022 -0.00072 -0.00050 2.03033 D1 -2.08980 -0.00007 0.00036 -0.00178 -0.00142 -2.09122 D2 -0.03404 -0.00003 0.00064 -0.00159 -0.00095 -0.03499 D3 2.08876 -0.00005 0.00070 -0.00207 -0.00137 2.08739 D4 1.05817 -0.00003 -0.00007 -0.00039 -0.00046 1.05771 D5 3.11392 0.00001 0.00021 -0.00020 0.00000 3.11393 D6 -1.04646 -0.00001 0.00027 -0.00068 -0.00041 -1.04687 D7 1.00152 -0.00001 0.00016 0.00182 0.00197 1.00350 D8 -1.04707 0.00004 0.00002 0.00256 0.00258 -1.04449 D9 3.11390 0.00003 0.00016 0.00262 0.00278 3.11669 D10 -1.11786 -0.00008 -0.00025 0.00102 0.00077 -1.11709 D11 3.11673 -0.00003 -0.00039 0.00177 0.00137 3.11810 D12 0.99452 -0.00004 -0.00025 0.00183 0.00158 0.99610 D13 3.13304 0.00001 0.00104 0.00123 0.00228 3.13532 D14 1.08445 0.00006 0.00089 0.00198 0.00288 1.08733 D15 -1.03776 0.00005 0.00104 0.00204 0.00309 -1.03468 D16 1.00180 -0.00004 0.00107 0.00148 0.00255 1.00435 D17 -1.04671 0.00000 0.00097 0.00242 0.00339 -1.04332 D18 3.11047 0.00006 0.00148 0.00252 0.00400 3.11447 D19 3.11988 -0.00006 0.00085 0.00155 0.00241 3.12229 D20 1.07138 -0.00002 0.00075 0.00250 0.00324 1.07462 D21 -1.05463 0.00004 0.00126 0.00259 0.00385 -1.05078 D22 -1.11602 -0.00002 0.00127 0.00192 0.00319 -1.11283 D23 3.11866 0.00003 0.00116 0.00287 0.00403 3.12269 D24 0.99265 0.00008 0.00167 0.00296 0.00464 0.99729 D25 1.99545 0.00014 0.02476 -0.00127 0.02349 2.01894 D26 -1.11657 -0.00014 0.01411 -0.00164 0.01247 -1.10410 D27 -2.18616 0.00014 0.02512 -0.00047 0.02464 -2.16152 D28 0.98500 -0.00013 0.01446 -0.00084 0.01363 0.99863 D29 -0.12606 0.00019 0.02479 -0.00060 0.02419 -0.10187 D30 3.04510 -0.00008 0.01414 -0.00097 0.01317 3.05827 D31 -3.11445 -0.00039 -0.01071 0.00016 -0.01055 -3.12500 D32 0.02274 0.00003 -0.00447 0.00059 -0.00388 0.01886 D33 -0.00357 -0.00010 0.00036 0.00053 0.00089 -0.00268 D34 3.13363 0.00031 0.00659 0.00096 0.00755 3.14118 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.051074 0.001800 NO RMS Displacement 0.011195 0.001200 NO Predicted change in Energy=-7.719659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.864604 -0.193246 0.138544 2 1 0 -3.604073 -1.232719 0.090920 3 1 0 -4.886442 0.071169 0.338199 4 6 0 -2.837313 0.889578 -0.076202 5 1 0 -2.765696 1.514776 0.811927 6 1 0 -1.859763 0.448050 -0.236512 7 6 0 -3.188458 1.794621 -1.282484 8 1 0 -4.168354 2.234571 -1.131278 9 1 0 -3.239525 1.186619 -2.179863 10 6 0 -2.154007 2.926086 -1.481061 11 1 0 -1.170274 2.482525 -1.612674 12 1 0 -2.118825 3.543702 -0.589792 13 6 0 -2.489108 3.776577 -2.682554 14 6 0 -2.812345 5.051894 -2.634677 15 1 0 -2.468761 3.267124 -3.631102 16 1 0 -3.056786 5.608071 -3.519605 17 1 0 -2.843918 5.593816 -1.707207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072682 0.000000 3 H 1.074211 1.845465 0.000000 4 C 1.507963 2.262740 2.245095 0.000000 5 H 2.139716 2.961664 2.608828 1.088474 0.000000 6 H 2.138064 2.444343 3.103727 1.084551 1.748670 7 C 2.535372 3.350188 2.912053 1.548393 2.154901 8 H 2.756630 3.719446 2.712070 2.166532 2.502319 9 H 2.769433 3.338045 3.208925 2.162266 3.046803 10 C 3.908899 4.676480 4.350455 2.566690 2.761114 11 H 4.181618 4.756957 4.840501 2.770784 3.059510 12 H 4.188437 5.048121 4.536448 2.797208 2.549470 13 C 5.060640 5.833382 5.348103 3.905007 4.171767 14 C 6.025737 6.895801 6.160154 4.885826 4.938873 15 H 5.304033 5.949031 5.640449 4.292536 4.785332 16 H 6.905787 7.754470 6.991965 5.845457 5.966738 17 H 6.159439 7.100188 6.233396 4.978963 4.794864 6 7 8 9 10 6 H 0.000000 7 C 2.161653 0.000000 8 H 3.053172 1.084719 0.000000 9 H 2.495163 1.085155 1.749416 0.000000 10 C 2.788574 1.545877 2.158271 2.166199 0.000000 11 H 2.551138 2.157615 3.046589 2.506566 1.087106 12 H 3.126497 2.164076 2.491506 3.056163 1.084918 13 C 4.178311 2.525358 2.757555 2.742937 1.509706 14 C 5.277688 3.546790 3.469334 3.915315 2.506652 15 H 4.454357 2.863954 3.194355 2.651165 2.199558 16 H 6.231964 4.423172 4.280209 4.623585 3.487652 17 H 5.441545 3.838356 3.656549 4.450089 2.764761 11 12 13 14 15 11 H 0.000000 12 H 1.752750 0.000000 13 C 2.135073 2.137988 0.000000 14 C 3.215983 2.633851 1.316514 0.000000 15 H 2.525018 3.073844 1.076893 2.072755 0.000000 16 H 4.118780 3.704753 2.092196 1.073397 2.416244 17 H 3.534141 2.444861 2.092737 1.074652 3.042303 16 17 16 H 0.000000 17 H 1.824912 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.041210 -0.457282 -0.082501 2 1 0 -3.850542 -0.264809 0.594688 3 1 0 -3.091922 -1.328810 -0.708438 4 6 0 -1.844587 0.456726 -0.163947 5 1 0 -1.756642 0.864499 -1.169314 6 1 0 -1.970881 1.295581 0.511791 7 6 0 -0.525986 -0.277878 0.181264 8 1 0 -0.396788 -1.122261 -0.487272 9 1 0 -0.591242 -0.669300 1.191260 10 6 0 0.704679 0.650196 0.063458 11 1 0 0.563109 1.505124 0.719853 12 1 0 0.778481 1.024914 -0.952016 13 6 0 1.977497 -0.069461 0.439277 14 6 0 2.975220 -0.312770 -0.384470 15 1 0 2.033515 -0.409710 1.459469 16 1 0 3.853793 -0.842841 -0.069327 17 1 0 2.955444 0.010429 -1.409179 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5934016 1.2962052 1.2707479 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.3929437427 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 -0.019607 0.000238 0.000086 Ang= -2.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7659 S= 0.5079 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439037. 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(UHF) = -232.250887030 A.U. after 18 cycles NFock= 18 Conv=0.38D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7658, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112593 0.000118446 0.000060111 2 1 -0.000031310 0.000004918 -0.000078295 3 1 -0.000020572 -0.000018807 0.000026677 4 6 -0.000051953 -0.000088024 -0.000017953 5 1 -0.000017785 0.000007241 -0.000001662 6 1 0.000041910 0.000007432 0.000040750 7 6 -0.000010657 -0.000035467 -0.000040846 8 1 0.000012928 0.000033590 -0.000007536 9 1 0.000004172 -0.000001509 -0.000029896 10 6 -0.000086238 0.000098423 -0.000138041 11 1 0.000009381 -0.000047095 -0.000032829 12 1 0.000011429 0.000032486 0.000019091 13 6 -0.000033482 0.000107971 0.000212493 14 6 0.000058056 -0.000200911 -0.000004085 15 1 0.000022278 -0.000050527 0.000001933 16 1 0.000007940 0.000019846 0.000004040 17 1 -0.000028689 0.000011986 -0.000013952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212493 RMS 0.000063609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228194 RMS 0.000042024 Search for a local minimum. Step number 7 out of a maximum of 87 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 6 7 DE= -7.62D-06 DEPred=-7.72D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 2.4000D+00 1.5364D-01 Trust test= 9.88D-01 RLast= 5.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00237 0.00238 0.01722 0.02527 Eigenvalues --- 0.02666 0.02682 0.03518 0.03836 0.04467 Eigenvalues --- 0.04711 0.04726 0.05260 0.05894 0.08185 Eigenvalues --- 0.08968 0.09798 0.12083 0.12701 0.13074 Eigenvalues --- 0.15376 0.15960 0.15981 0.16007 0.16089 Eigenvalues --- 0.20870 0.21685 0.21995 0.25456 0.27391 Eigenvalues --- 0.28121 0.29320 0.36663 0.37227 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37274 0.37310 0.37433 0.46930 0.54809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.86084610D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80803 0.14394 0.06771 -0.03118 0.01150 Iteration 1 RMS(Cart)= 0.00201310 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02708 -0.00001 -0.00003 0.00002 -0.00001 2.02706 R2 2.02997 0.00002 0.00002 0.00002 0.00004 2.03000 R3 2.84964 -0.00012 0.00030 -0.00049 -0.00020 2.84944 R4 2.05692 0.00000 -0.00004 0.00004 0.00001 2.05693 R5 2.04950 0.00003 0.00000 0.00005 0.00006 2.04956 R6 2.92604 0.00001 -0.00007 0.00012 0.00005 2.92609 R7 2.04982 0.00000 -0.00002 0.00001 -0.00001 2.04981 R8 2.05065 0.00003 0.00001 0.00003 0.00004 2.05069 R9 2.92128 -0.00005 -0.00025 0.00026 0.00001 2.92130 R10 2.05433 0.00003 0.00007 -0.00004 0.00003 2.05436 R11 2.05020 0.00003 0.00000 0.00006 0.00005 2.05025 R12 2.85293 -0.00023 -0.00013 -0.00051 -0.00063 2.85230 R13 2.48785 -0.00017 -0.00007 -0.00017 -0.00024 2.48761 R14 2.03503 0.00002 0.00002 0.00001 0.00003 2.03506 R15 2.02843 0.00001 -0.00001 0.00002 0.00001 2.02844 R16 2.03080 -0.00001 -0.00001 -0.00001 -0.00002 2.03078 A1 2.06896 -0.00003 0.00016 -0.00031 -0.00015 2.06881 A2 2.12240 0.00000 -0.00017 0.00020 0.00003 2.12244 A3 2.09180 0.00002 0.00001 0.00010 0.00011 2.09190 A4 1.91885 0.00000 -0.00019 0.00015 -0.00004 1.91881 A5 1.92064 0.00002 0.00002 0.00018 0.00020 1.92084 A6 1.95645 -0.00003 -0.00012 0.00009 -0.00004 1.95642 A7 1.87039 -0.00001 0.00004 -0.00016 -0.00011 1.87028 A8 1.89110 0.00002 0.00014 -0.00015 -0.00001 1.89109 A9 1.90414 0.00001 0.00012 -0.00013 -0.00001 1.90414 A10 1.91064 0.00003 0.00015 0.00001 0.00017 1.91080 A11 1.90437 0.00002 0.00014 0.00000 0.00015 1.90452 A12 1.95642 -0.00005 -0.00010 -0.00002 -0.00012 1.95629 A13 1.87550 0.00000 0.00001 0.00012 0.00012 1.87562 A14 1.90239 -0.00001 -0.00019 -0.00009 -0.00028 1.90211 A15 1.91278 0.00001 0.00000 -0.00002 -0.00002 1.91275 A16 1.89911 -0.00002 -0.00008 -0.00014 -0.00022 1.89889 A17 1.91011 0.00002 0.00013 0.00004 0.00018 1.91028 A18 1.94553 -0.00003 -0.00010 -0.00016 -0.00026 1.94528 A19 1.87799 0.00001 0.00017 0.00006 0.00023 1.87823 A20 1.91173 0.00001 -0.00009 0.00007 -0.00001 1.91171 A21 1.91802 0.00000 -0.00003 0.00012 0.00010 1.91812 A22 2.17886 0.00006 -0.00008 0.00024 0.00017 2.17903 A23 2.01562 -0.00008 0.00012 -0.00046 -0.00034 2.01528 A24 2.08857 0.00002 -0.00006 0.00022 0.00017 2.08873 A25 2.12688 0.00001 -0.00012 0.00017 0.00005 2.12693 A26 2.12598 0.00002 -0.00005 0.00011 0.00006 2.12604 A27 2.03033 -0.00003 0.00016 -0.00028 -0.00011 2.03022 D1 -2.09122 -0.00005 0.00032 -0.00192 -0.00161 -2.09282 D2 -0.03499 -0.00005 0.00027 -0.00191 -0.00165 -0.03664 D3 2.08739 -0.00005 0.00035 -0.00189 -0.00154 2.08585 D4 1.05771 -0.00001 0.00008 -0.00051 -0.00044 1.05727 D5 3.11393 -0.00002 0.00003 -0.00050 -0.00048 3.11345 D6 -1.04687 -0.00001 0.00011 -0.00048 -0.00037 -1.04724 D7 1.00350 0.00001 -0.00041 0.00042 0.00001 1.00351 D8 -1.04449 -0.00002 -0.00058 0.00027 -0.00032 -1.04481 D9 3.11669 -0.00002 -0.00061 0.00031 -0.00031 3.11638 D10 -1.11709 0.00002 -0.00018 0.00028 0.00009 -1.11700 D11 3.11810 -0.00001 -0.00036 0.00013 -0.00023 3.11787 D12 0.99610 0.00000 -0.00039 0.00016 -0.00022 0.99588 D13 3.13532 0.00002 -0.00038 0.00061 0.00024 3.13555 D14 1.08733 -0.00001 -0.00056 0.00046 -0.00009 1.08723 D15 -1.03468 0.00000 -0.00059 0.00050 -0.00008 -1.03476 D16 1.00435 0.00001 -0.00048 0.00039 -0.00009 1.00426 D17 -1.04332 0.00000 -0.00072 0.00038 -0.00034 -1.04366 D18 3.11447 -0.00001 -0.00071 0.00029 -0.00041 3.11406 D19 3.12229 0.00001 -0.00049 0.00034 -0.00015 3.12214 D20 1.07462 0.00000 -0.00072 0.00032 -0.00040 1.07422 D21 -1.05078 -0.00001 -0.00071 0.00024 -0.00047 -1.05125 D22 -1.11283 0.00001 -0.00059 0.00042 -0.00017 -1.11300 D23 3.12269 -0.00001 -0.00083 0.00040 -0.00043 3.12226 D24 0.99729 -0.00001 -0.00082 0.00032 -0.00050 0.99679 D25 2.01894 0.00001 -0.00283 -0.00082 -0.00365 2.01529 D26 -1.10410 0.00000 -0.00295 -0.00084 -0.00379 -1.10789 D27 -2.16152 -0.00003 -0.00306 -0.00105 -0.00410 -2.16562 D28 0.99863 -0.00003 -0.00318 -0.00107 -0.00424 0.99438 D29 -0.10187 -0.00001 -0.00292 -0.00085 -0.00377 -0.10564 D30 3.05827 -0.00001 -0.00304 -0.00087 -0.00391 3.05436 D31 -3.12500 -0.00001 -0.00014 -0.00009 -0.00022 -3.12522 D32 0.01886 -0.00002 0.00017 -0.00065 -0.00048 0.01839 D33 -0.00268 -0.00001 -0.00001 -0.00007 -0.00008 -0.00276 D34 3.14118 -0.00002 0.00030 -0.00063 -0.00034 3.14085 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.009965 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-5.079768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865146 -0.192251 0.138678 2 1 0 -3.605925 -1.231964 0.089318 3 1 0 -4.886592 0.072967 0.339377 4 6 0 -2.837059 0.889590 -0.076489 5 1 0 -2.764384 1.514569 0.811713 6 1 0 -1.859888 0.447377 -0.237419 7 6 0 -3.188179 1.795177 -1.282405 8 1 0 -4.167553 2.236079 -1.130638 9 1 0 -3.240100 1.187547 -2.180012 10 6 0 -2.152968 2.925944 -1.481046 11 1 0 -1.169686 2.481474 -1.613082 12 1 0 -2.117088 3.543589 -0.589790 13 6 0 -2.487841 3.776298 -2.682279 14 6 0 -2.814176 5.050694 -2.634324 15 1 0 -2.464351 3.267282 -3.631006 16 1 0 -3.058122 5.606860 -3.519401 17 1 0 -2.849191 5.591982 -1.706617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072676 0.000000 3 H 1.074231 1.845394 0.000000 4 C 1.507859 2.262661 2.245084 0.000000 5 H 2.139599 2.962007 2.608656 1.088478 0.000000 6 H 2.138138 2.444502 3.103839 1.084580 1.748625 7 C 2.535277 3.349584 2.912180 1.548420 2.154918 8 H 2.756700 3.719010 2.712381 2.166674 2.502436 9 H 2.769629 3.337321 3.209446 2.162412 3.046911 10 C 3.908734 4.676037 4.350416 2.566613 2.760898 11 H 4.181265 4.756369 4.840289 2.770442 3.059019 12 H 4.188421 5.048141 4.536378 2.797418 2.549535 13 C 5.060054 5.832199 5.347810 3.904507 4.171316 14 C 6.023499 6.893249 6.157562 4.884448 4.937796 15 H 5.304819 5.948715 5.642237 4.292658 4.785371 16 H 6.903804 7.751932 6.989810 5.844240 5.965876 17 H 6.155861 7.096778 6.228693 4.976942 4.793170 6 7 8 9 10 6 H 0.000000 7 C 2.161693 0.000000 8 H 3.053295 1.084713 0.000000 9 H 2.495296 1.085177 1.749507 0.000000 10 C 2.788512 1.545883 2.158067 2.166203 0.000000 11 H 2.550760 2.157467 3.046339 2.506446 1.087120 12 H 3.126795 2.164231 2.491286 3.056288 1.084947 13 C 4.177724 2.524869 2.757045 2.742226 1.509371 14 C 5.276963 3.544849 3.466232 3.913019 2.506353 15 H 4.453500 2.864777 3.196266 2.651880 2.199044 16 H 6.231166 4.421538 4.277755 4.621408 3.487335 17 H 5.440976 3.835439 3.651290 4.447017 2.764664 11 12 13 14 15 11 H 0.000000 12 H 1.752936 0.000000 13 C 2.134780 2.137784 0.000000 14 C 3.216857 2.633897 1.316388 0.000000 15 H 2.523028 3.073423 1.076909 2.072754 0.000000 16 H 4.119257 3.704761 2.092116 1.073402 2.416329 17 H 3.536205 2.445239 2.092653 1.074643 3.042302 16 17 16 H 0.000000 17 H 1.824845 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.040492 -0.458460 -0.079805 2 1 0 -3.849290 -0.263275 0.597235 3 1 0 -3.091028 -1.333462 -0.700924 4 6 0 -1.844400 0.455590 -0.166496 5 1 0 -1.756638 0.857536 -1.174227 6 1 0 -1.970975 1.298417 0.504276 7 6 0 -0.525449 -0.276425 0.182967 8 1 0 -0.395688 -1.124611 -0.480617 9 1 0 -0.590280 -0.661849 1.195318 10 6 0 0.704734 0.651546 0.059375 11 1 0 0.562578 1.510311 0.710639 12 1 0 0.778545 1.020008 -0.958416 13 6 0 1.977419 -0.065186 0.439861 14 6 0 2.973713 -0.316932 -0.382879 15 1 0 2.034564 -0.395609 1.463231 16 1 0 3.852498 -0.844405 -0.063971 17 1 0 2.952563 -0.003852 -1.410687 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5763783 1.2968913 1.2713341 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4122736352 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003434 -0.000040 -0.000012 Ang= 0.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 Keep R1 and R2 ints in memory in canonical form, NReq=9439037. 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(UHF) = -232.250887661 A.U. after 18 cycles NFock= 18 Conv=0.20D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7658, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072139 0.000059343 0.000068022 2 1 -0.000023814 -0.000001523 -0.000079973 3 1 -0.000002379 -0.000007568 0.000025734 4 6 -0.000036990 -0.000045486 -0.000020918 5 1 -0.000022867 0.000013723 -0.000009248 6 1 0.000013051 -0.000001034 0.000035398 7 6 0.000013387 -0.000011213 -0.000005281 8 1 -0.000001801 -0.000000235 -0.000002803 9 1 -0.000000778 0.000002859 -0.000007651 10 6 -0.000055097 0.000009552 -0.000037949 11 1 0.000014057 -0.000009438 -0.000004987 12 1 0.000008488 -0.000007764 0.000017130 13 6 0.000030236 0.000024331 0.000050875 14 6 -0.000008025 -0.000040885 -0.000019019 15 1 0.000003461 -0.000012774 -0.000012289 16 1 -0.000005354 0.000010909 0.000004947 17 1 0.000002286 0.000017203 -0.000001988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079973 RMS 0.000027953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065414 RMS 0.000015088 Search for a local minimum. Step number 8 out of a maximum of 87 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 6 7 8 DE= -6.31D-07 DEPred=-5.08D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.02D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00237 0.00239 0.01381 0.01802 Eigenvalues --- 0.02680 0.02791 0.03533 0.03805 0.04465 Eigenvalues --- 0.04706 0.04778 0.05424 0.05903 0.08235 Eigenvalues --- 0.08959 0.09792 0.12122 0.12880 0.13096 Eigenvalues --- 0.15375 0.15833 0.15990 0.16036 0.16249 Eigenvalues --- 0.20701 0.21788 0.21988 0.25477 0.27351 Eigenvalues --- 0.28349 0.31656 0.36677 0.37195 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37241 Eigenvalues --- 0.37300 0.37336 0.37500 0.45700 0.57032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.03107324D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66857 -0.63840 -0.02053 -0.00500 -0.00463 Iteration 1 RMS(Cart)= 0.00181623 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02706 0.00000 0.00000 0.00001 0.00000 2.02707 R2 2.03000 0.00001 0.00002 0.00002 0.00004 2.03004 R3 2.84944 -0.00007 -0.00023 -0.00026 -0.00049 2.84895 R4 2.05693 0.00000 0.00001 0.00001 0.00001 2.05694 R5 2.04956 0.00001 0.00003 0.00002 0.00006 2.04962 R6 2.92609 0.00000 0.00007 0.00006 0.00013 2.92621 R7 2.04981 0.00000 -0.00002 0.00001 -0.00001 2.04980 R8 2.05069 0.00000 0.00001 0.00001 0.00002 2.05071 R9 2.92130 -0.00001 0.00009 0.00003 0.00012 2.92142 R10 2.05436 0.00002 -0.00001 0.00005 0.00004 2.05440 R11 2.05025 0.00001 0.00002 0.00003 0.00004 2.05030 R12 2.85230 -0.00002 -0.00038 -0.00002 -0.00040 2.85189 R13 2.48761 -0.00001 -0.00014 0.00002 -0.00012 2.48749 R14 2.03506 0.00002 0.00000 0.00006 0.00006 2.03512 R15 2.02844 0.00000 0.00000 0.00001 0.00001 2.02845 R16 2.03078 0.00001 -0.00002 0.00003 0.00001 2.03079 A1 2.06881 -0.00001 -0.00012 -0.00016 -0.00028 2.06853 A2 2.12244 0.00000 0.00004 0.00008 0.00011 2.12255 A3 2.09190 0.00001 0.00008 0.00007 0.00015 2.09205 A4 1.91881 0.00000 0.00001 0.00001 0.00002 1.91884 A5 1.92084 0.00000 0.00015 0.00005 0.00019 1.92103 A6 1.95642 -0.00001 0.00000 0.00002 0.00002 1.95643 A7 1.87028 0.00000 -0.00006 -0.00006 -0.00011 1.87017 A8 1.89109 0.00001 -0.00005 -0.00002 -0.00007 1.89102 A9 1.90414 0.00000 -0.00005 -0.00001 -0.00006 1.90408 A10 1.91080 0.00000 0.00011 0.00002 0.00013 1.91094 A11 1.90452 0.00001 0.00009 0.00003 0.00012 1.90464 A12 1.95629 -0.00001 -0.00006 -0.00004 -0.00010 1.95619 A13 1.87562 0.00000 0.00012 -0.00003 0.00009 1.87571 A14 1.90211 0.00000 -0.00021 0.00008 -0.00013 1.90197 A15 1.91275 0.00000 -0.00003 -0.00006 -0.00009 1.91266 A16 1.89889 0.00000 -0.00014 -0.00009 -0.00023 1.89866 A17 1.91028 -0.00001 0.00009 -0.00012 -0.00003 1.91026 A18 1.94528 0.00001 -0.00025 0.00010 -0.00015 1.94512 A19 1.87823 0.00000 0.00021 -0.00013 0.00008 1.87831 A20 1.91171 -0.00001 0.00006 -0.00006 0.00000 1.91171 A21 1.91812 0.00001 0.00005 0.00028 0.00033 1.91845 A22 2.17903 0.00004 0.00006 0.00023 0.00029 2.17932 A23 2.01528 -0.00002 -0.00018 -0.00016 -0.00034 2.01494 A24 2.08873 -0.00001 0.00012 -0.00008 0.00004 2.08878 A25 2.12693 0.00001 0.00002 0.00009 0.00011 2.12704 A26 2.12604 0.00001 0.00000 0.00009 0.00009 2.12613 A27 2.03022 -0.00002 -0.00002 -0.00018 -0.00020 2.03001 D1 -2.09282 -0.00005 -0.00116 -0.00292 -0.00409 -2.09691 D2 -0.03664 -0.00005 -0.00113 -0.00296 -0.00409 -0.04073 D3 2.08585 -0.00005 -0.00110 -0.00292 -0.00402 2.08183 D4 1.05727 -0.00001 -0.00033 -0.00088 -0.00121 1.05606 D5 3.11345 -0.00002 -0.00030 -0.00092 -0.00122 3.11224 D6 -1.04724 -0.00001 -0.00027 -0.00088 -0.00115 -1.04839 D7 1.00351 0.00000 0.00007 -0.00004 0.00003 1.00354 D8 -1.04481 0.00000 -0.00019 -0.00003 -0.00023 -1.04503 D9 3.11638 0.00000 -0.00017 0.00005 -0.00012 3.11626 D10 -1.11700 0.00000 0.00009 -0.00005 0.00004 -1.11696 D11 3.11787 0.00000 -0.00017 -0.00005 -0.00022 3.11765 D12 0.99588 0.00000 -0.00015 0.00003 -0.00011 0.99576 D13 3.13555 0.00000 0.00022 0.00003 0.00024 3.13580 D14 1.08723 0.00000 -0.00004 0.00003 -0.00001 1.08722 D15 -1.03476 0.00000 -0.00002 0.00011 0.00009 -1.03467 D16 1.00426 0.00000 -0.00005 -0.00030 -0.00035 1.00391 D17 -1.04366 0.00001 -0.00027 -0.00003 -0.00030 -1.04396 D18 3.11406 -0.00001 -0.00023 -0.00037 -0.00060 3.11346 D19 3.12214 0.00000 -0.00010 -0.00024 -0.00035 3.12180 D20 1.07422 0.00001 -0.00032 0.00002 -0.00030 1.07392 D21 -1.05125 -0.00001 -0.00028 -0.00032 -0.00059 -1.05184 D22 -1.11300 0.00000 -0.00010 -0.00027 -0.00037 -1.11337 D23 3.12226 0.00001 -0.00032 0.00000 -0.00032 3.12194 D24 0.99679 -0.00001 -0.00028 -0.00034 -0.00062 0.99618 D25 2.01529 0.00000 -0.00257 -0.00061 -0.00318 2.01211 D26 -1.10789 0.00000 -0.00274 -0.00028 -0.00303 -1.11092 D27 -2.16562 -0.00001 -0.00286 -0.00070 -0.00356 -2.16918 D28 0.99438 0.00000 -0.00304 -0.00037 -0.00341 0.99097 D29 -0.10564 -0.00001 -0.00255 -0.00072 -0.00327 -0.10891 D30 3.05436 0.00000 -0.00273 -0.00039 -0.00312 3.05125 D31 -3.12522 0.00001 -0.00019 0.00022 0.00004 -3.12518 D32 0.01839 0.00001 -0.00023 0.00077 0.00054 0.01892 D33 -0.00276 0.00000 -0.00001 -0.00012 -0.00013 -0.00288 D34 3.14085 0.00000 -0.00005 0.00043 0.00037 3.14122 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007474 0.001800 NO RMS Displacement 0.001817 0.001200 NO Predicted change in Energy=-3.905423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865374 -0.191455 0.138997 2 1 0 -3.607719 -1.231365 0.085713 3 1 0 -4.886384 0.074250 0.341377 4 6 0 -2.836881 0.889575 -0.076493 5 1 0 -2.763334 1.514386 0.811764 6 1 0 -1.859964 0.446942 -0.238008 7 6 0 -3.188073 1.795684 -1.282080 8 1 0 -4.167043 2.237288 -1.129801 9 1 0 -3.240689 1.188411 -2.179902 10 6 0 -2.152190 2.925904 -1.480828 11 1 0 -1.169269 2.480634 -1.613018 12 1 0 -2.115794 3.543446 -0.589493 13 6 0 -2.486701 3.776058 -2.682034 14 6 0 -2.815773 5.049694 -2.634379 15 1 0 -2.460571 3.267216 -3.630822 16 1 0 -3.059344 5.605644 -3.519705 17 1 0 -2.853147 5.590902 -1.706710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072678 0.000000 3 H 1.074252 1.845258 0.000000 4 C 1.507601 2.262497 2.244957 0.000000 5 H 2.139393 2.962986 2.608179 1.088484 0.000000 6 H 2.138073 2.444619 3.103837 1.084610 1.748581 7 C 2.535137 3.348132 2.912594 1.548486 2.154928 8 H 2.756746 3.717778 2.713034 2.166822 2.502531 9 H 2.769757 3.335122 3.210376 2.162567 3.046998 10 C 3.908549 4.674987 4.350652 2.566630 2.760771 11 H 4.180742 4.755068 4.840175 2.770074 3.058472 12 H 4.188224 5.047828 4.536300 2.797529 2.549493 13 C 5.059656 5.830214 5.348165 3.904261 4.171128 14 C 6.021871 6.890413 6.156103 4.883628 4.937313 15 H 5.305414 5.946917 5.644286 4.292790 4.785463 16 H 6.902329 7.748835 6.988730 5.843501 5.965537 17 H 6.153608 7.094046 6.225926 4.975976 4.792573 6 7 8 9 10 6 H 0.000000 7 C 2.161727 0.000000 8 H 3.053399 1.084705 0.000000 9 H 2.495422 1.085189 1.749568 0.000000 10 C 2.788413 1.545947 2.158019 2.166199 0.000000 11 H 2.550219 2.157371 3.046205 2.506388 1.087140 12 H 3.126872 2.164286 2.491105 3.056302 1.084970 13 C 4.177208 2.524614 2.756953 2.741633 1.509157 14 C 5.276504 3.543431 3.464003 3.911089 2.506294 15 H 4.452624 2.865529 3.198110 2.652392 2.198652 16 H 6.230590 4.420332 4.276033 4.619514 3.487256 17 H 5.440939 3.833557 3.647721 4.444775 2.764883 11 12 13 14 15 11 H 0.000000 12 H 1.753021 0.000000 13 C 2.134606 2.137851 0.000000 14 C 3.217798 2.634447 1.316324 0.000000 15 H 2.521449 3.073249 1.076942 2.072751 0.000000 16 H 4.119893 3.705278 2.092128 1.073410 2.416427 17 H 3.538077 2.446208 2.092653 1.074650 3.042341 16 17 16 H 0.000000 17 H 1.824743 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.039951 -0.459217 -0.077784 2 1 0 -3.847107 -0.263558 0.601080 3 1 0 -3.090880 -1.336303 -0.695962 4 6 0 -1.844384 0.454715 -0.168387 5 1 0 -1.756805 0.852456 -1.177807 6 1 0 -1.971029 1.300421 0.498788 7 6 0 -0.525076 -0.275394 0.183998 8 1 0 -0.394943 -1.126300 -0.476010 9 1 0 -0.589454 -0.656475 1.198033 10 6 0 0.704732 0.652610 0.056192 11 1 0 0.561946 1.514195 0.703614 12 1 0 0.778346 1.016493 -0.963283 13 6 0 1.977395 -0.061782 0.440286 14 6 0 2.972649 -0.320256 -0.381523 15 1 0 2.035322 -0.384631 1.466062 16 1 0 3.851519 -0.845811 -0.059671 17 1 0 2.950895 -0.014539 -1.411541 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5629971 1.2973811 1.2717441 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4248896309 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002554 -0.000034 -0.000013 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 Keep R1 and R2 ints in memory in canonical form, NReq=9439051. 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(UHF) = -232.250888266 A.U. after 17 cycles NFock= 17 Conv=0.62D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7658, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037930 -0.000057694 0.000085204 2 1 -0.000007440 -0.000000417 -0.000084261 3 1 0.000015975 0.000008361 0.000028358 4 6 0.000046126 0.000060156 -0.000033836 5 1 -0.000031107 0.000013786 -0.000018739 6 1 -0.000012067 -0.000005861 0.000030859 7 6 0.000049007 0.000013989 -0.000003423 8 1 -0.000008880 -0.000019172 0.000001048 9 1 -0.000008887 -0.000001544 0.000008825 10 6 -0.000022480 -0.000068721 0.000056735 11 1 0.000011521 0.000019271 0.000008865 12 1 0.000001823 -0.000009959 -0.000003381 13 6 0.000035212 -0.000033155 -0.000070417 14 6 0.000011496 0.000075234 -0.000006626 15 1 -0.000020997 0.000017340 -0.000008464 16 1 -0.000014021 -0.000010074 0.000000102 17 1 -0.000007351 -0.000001538 0.000009151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085204 RMS 0.000033310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086663 RMS 0.000019456 Search for a local minimum. Step number 9 out of a maximum of 87 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 6 7 8 9 DE= -6.05D-07 DEPred=-3.91D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.10D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00237 0.00238 0.00463 0.01761 Eigenvalues --- 0.02686 0.02799 0.03529 0.03992 0.04478 Eigenvalues --- 0.04707 0.04830 0.05393 0.05988 0.08352 Eigenvalues --- 0.09091 0.09884 0.12114 0.12826 0.13083 Eigenvalues --- 0.15390 0.15954 0.16009 0.16075 0.16930 Eigenvalues --- 0.20885 0.21868 0.22292 0.25512 0.27406 Eigenvalues --- 0.28620 0.33298 0.36723 0.37226 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37240 0.37256 Eigenvalues --- 0.37286 0.37330 0.38121 0.51403 0.66589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.22091356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.86251 -0.32259 -0.44449 -0.07012 -0.02531 Iteration 1 RMS(Cart)= 0.00252335 RMS(Int)= 0.00000938 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02707 0.00000 0.00001 0.00001 0.00002 2.02709 R2 2.03004 -0.00001 0.00005 0.00001 0.00006 2.03010 R3 2.84895 0.00006 -0.00081 -0.00020 -0.00101 2.84794 R4 2.05694 -0.00001 0.00004 -0.00002 0.00002 2.05695 R5 2.04962 -0.00001 0.00008 0.00001 0.00008 2.04970 R6 2.92621 -0.00001 0.00025 0.00004 0.00029 2.92650 R7 2.04980 0.00000 -0.00003 0.00001 -0.00002 2.04977 R8 2.05071 -0.00001 0.00002 0.00002 0.00004 2.05075 R9 2.92142 -0.00001 0.00029 -0.00006 0.00023 2.92165 R10 2.05440 0.00000 -0.00002 0.00006 0.00004 2.05444 R11 2.05030 -0.00001 0.00004 0.00003 0.00006 2.05036 R12 2.85189 0.00009 -0.00056 -0.00004 -0.00059 2.85130 R13 2.48749 0.00006 -0.00018 -0.00001 -0.00019 2.48730 R14 2.03512 0.00000 0.00004 0.00005 0.00008 2.03521 R15 2.02845 0.00000 0.00001 0.00001 0.00002 2.02847 R16 2.03079 0.00001 -0.00001 0.00003 0.00003 2.03082 A1 2.06853 0.00001 -0.00044 -0.00013 -0.00058 2.06795 A2 2.12255 -0.00001 0.00020 0.00004 0.00023 2.12279 A3 2.09205 -0.00001 0.00021 0.00006 0.00026 2.09231 A4 1.91884 0.00000 0.00014 -0.00001 0.00013 1.91896 A5 1.92103 -0.00001 0.00034 0.00001 0.00035 1.92138 A6 1.95643 0.00001 0.00007 0.00004 0.00011 1.95654 A7 1.87017 0.00001 -0.00016 -0.00001 -0.00017 1.87000 A8 1.89102 0.00000 -0.00021 0.00001 -0.00021 1.89081 A9 1.90408 0.00000 -0.00019 -0.00004 -0.00023 1.90385 A10 1.91094 -0.00001 0.00016 -0.00005 0.00010 1.91104 A11 1.90464 0.00000 0.00013 0.00001 0.00014 1.90478 A12 1.95619 0.00001 -0.00012 -0.00006 -0.00018 1.95601 A13 1.87571 0.00000 0.00021 -0.00006 0.00015 1.87586 A14 1.90197 0.00001 -0.00024 0.00012 -0.00013 1.90185 A15 1.91266 0.00000 -0.00012 0.00005 -0.00007 1.91259 A16 1.89866 0.00001 -0.00027 0.00000 -0.00028 1.89839 A17 1.91026 -0.00001 0.00000 -0.00004 -0.00004 1.91022 A18 1.94512 0.00002 -0.00035 0.00011 -0.00024 1.94489 A19 1.87831 0.00000 0.00023 -0.00014 0.00009 1.87839 A20 1.91171 -0.00001 0.00012 -0.00005 0.00007 1.91178 A21 1.91845 0.00000 0.00029 0.00011 0.00040 1.91885 A22 2.17932 -0.00002 0.00026 0.00017 0.00043 2.17976 A23 2.01494 0.00003 -0.00041 -0.00010 -0.00051 2.01443 A24 2.08878 -0.00002 0.00016 -0.00008 0.00008 2.08886 A25 2.12704 -0.00001 0.00013 0.00004 0.00016 2.12720 A26 2.12613 0.00000 0.00006 0.00011 0.00017 2.12629 A27 2.03001 0.00001 -0.00018 -0.00015 -0.00033 2.02968 D1 -2.09691 -0.00005 -0.00460 -0.00548 -0.01009 -2.10700 D2 -0.04073 -0.00005 -0.00452 -0.00549 -0.01001 -0.05075 D3 2.08183 -0.00005 -0.00448 -0.00551 -0.00999 2.07184 D4 1.05606 -0.00002 -0.00136 -0.00181 -0.00317 1.05289 D5 3.11224 -0.00002 -0.00127 -0.00182 -0.00309 3.10914 D6 -1.04839 -0.00002 -0.00124 -0.00183 -0.00307 -1.05146 D7 1.00354 -0.00001 0.00024 -0.00004 0.00020 1.00374 D8 -1.04503 0.00001 -0.00017 0.00006 -0.00011 -1.04515 D9 3.11626 0.00001 -0.00004 0.00003 0.00000 3.11626 D10 -1.11696 -0.00001 0.00016 -0.00005 0.00011 -1.11685 D11 3.11765 0.00001 -0.00025 0.00005 -0.00020 3.11745 D12 0.99576 0.00000 -0.00012 0.00002 -0.00009 0.99567 D13 3.13580 -0.00001 0.00058 -0.00003 0.00055 3.13635 D14 1.08722 0.00000 0.00016 0.00007 0.00024 1.08746 D15 -1.03467 0.00000 0.00030 0.00005 0.00035 -1.03432 D16 1.00391 0.00000 -0.00016 0.00003 -0.00013 1.00378 D17 -1.04396 0.00000 -0.00028 0.00023 -0.00005 -1.04401 D18 3.11346 0.00000 -0.00042 0.00004 -0.00037 3.11309 D19 3.12180 -0.00001 -0.00021 0.00001 -0.00020 3.12160 D20 1.07392 0.00000 -0.00033 0.00021 -0.00012 1.07380 D21 -1.05184 0.00000 -0.00046 0.00002 -0.00044 -1.05229 D22 -1.11337 0.00000 -0.00017 0.00003 -0.00014 -1.11351 D23 3.12194 0.00000 -0.00028 0.00023 -0.00006 3.12189 D24 0.99618 0.00000 -0.00042 0.00004 -0.00038 0.99580 D25 2.01211 -0.00001 -0.00302 0.00032 -0.00270 2.00941 D26 -1.11092 0.00000 -0.00318 0.00025 -0.00293 -1.11385 D27 -2.16918 0.00001 -0.00351 0.00036 -0.00315 -2.17233 D28 0.99097 0.00002 -0.00367 0.00029 -0.00338 0.98759 D29 -0.10891 0.00000 -0.00299 0.00023 -0.00276 -0.11167 D30 3.05125 0.00000 -0.00315 0.00015 -0.00299 3.04825 D31 -3.12518 0.00002 -0.00025 0.00014 -0.00012 -3.12530 D32 0.01892 0.00000 0.00016 -0.00036 -0.00019 0.01873 D33 -0.00288 0.00001 -0.00009 0.00021 0.00012 -0.00276 D34 3.14122 -0.00001 0.00033 -0.00028 0.00005 3.14127 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015153 0.001800 NO RMS Displacement 0.002524 0.001200 NO Predicted change in Energy=-7.375710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865231 -0.190484 0.139892 2 1 0 -3.610128 -1.230541 0.077695 3 1 0 -4.885588 0.075378 0.345497 4 6 0 -2.836780 0.889757 -0.076006 5 1 0 -2.762608 1.514740 0.812089 6 1 0 -1.859904 0.447066 -0.237912 7 6 0 -3.188011 1.796106 -1.281597 8 1 0 -4.166623 2.238360 -1.128991 9 1 0 -3.241127 1.188983 -2.179516 10 6 0 -2.151465 2.925857 -1.480498 11 1 0 -1.168901 2.479777 -1.612803 12 1 0 -2.114586 3.543320 -0.589087 13 6 0 -2.485719 3.775612 -2.681663 14 6 0 -2.817151 5.048557 -2.634654 15 1 0 -2.456979 3.266677 -3.630377 16 1 0 -3.060311 5.604143 -3.520333 17 1 0 -2.857137 5.589904 -1.707158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072690 0.000000 3 H 1.074283 1.844977 0.000000 4 C 1.507065 2.262157 2.244659 0.000000 5 H 2.139022 2.965500 2.607013 1.088493 0.000000 6 H 2.137883 2.444843 3.103753 1.084654 1.748514 7 C 2.534915 3.344614 2.913779 1.548638 2.154914 8 H 2.756844 3.714708 2.714686 2.167024 2.502535 9 H 2.769853 3.329453 3.212485 2.162818 3.047096 10 C 3.908227 4.672399 4.351427 2.566701 2.760562 11 H 4.180003 4.752244 4.840437 2.769788 3.057989 12 H 4.187775 5.046880 4.536356 2.797537 2.549189 13 C 5.059066 5.825798 5.349281 3.903953 4.170673 14 C 6.020309 6.885689 6.155667 4.882896 4.936686 15 H 5.305664 5.941761 5.647133 4.292732 4.785206 16 H 6.900931 7.743449 6.988814 5.842841 5.965042 17 H 6.151483 7.090216 6.223987 4.975184 4.791921 6 7 8 9 10 6 H 0.000000 7 C 2.161725 0.000000 8 H 3.053475 1.084693 0.000000 9 H 2.495604 1.085208 1.749668 0.000000 10 C 2.788087 1.546069 2.158025 2.166269 0.000000 11 H 2.549455 2.157292 3.046095 2.506278 1.087163 12 H 3.126496 2.164387 2.491039 3.056381 1.085005 13 C 4.176456 2.524252 2.756696 2.741066 1.508843 14 C 5.275832 3.542138 3.461979 3.909375 2.506206 15 H 4.451463 2.865965 3.199570 2.652678 2.198062 16 H 6.229824 4.419208 4.274452 4.617805 3.487140 17 H 5.440767 3.831904 3.644431 4.442823 2.765230 11 12 13 14 15 11 H 0.000000 12 H 1.753122 0.000000 13 C 2.134400 2.137891 0.000000 14 C 3.218623 2.635086 1.316224 0.000000 15 H 2.519715 3.072981 1.076986 2.072748 0.000000 16 H 4.120409 3.705886 2.092140 1.073420 2.416582 17 H 3.540047 2.447442 2.092670 1.074665 3.042414 16 17 16 H 0.000000 17 H 1.824578 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.039418 -0.459480 -0.076385 2 1 0 -3.842467 -0.266769 0.608188 3 1 0 -3.091791 -1.337223 -0.693563 4 6 0 -1.844422 0.454006 -0.170051 5 1 0 -1.756756 0.848366 -1.180799 6 1 0 -1.970866 1.302106 0.494187 7 6 0 -0.524774 -0.274638 0.184755 8 1 0 -0.394254 -1.127624 -0.472466 9 1 0 -0.588814 -0.652283 1.200117 10 6 0 0.704714 0.653534 0.053668 11 1 0 0.561294 1.517220 0.698183 12 1 0 0.778058 1.013941 -0.967098 13 6 0 1.977210 -0.058997 0.440531 14 6 0 2.971666 -0.323018 -0.380320 15 1 0 2.035703 -0.375386 1.468332 16 1 0 3.850595 -0.846983 -0.056014 17 1 0 2.949437 -0.023809 -1.412252 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5507767 1.2978955 1.2722182 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4419140592 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001999 -0.000036 -0.000007 Ang= 0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 Keep R1 and R2 ints in memory in canonical form, NReq=9439051. 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(UHF) = -232.250889283 A.U. after 17 cycles NFock= 17 Conv=0.85D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7659 S= 0.5079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7659, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265595 -0.000290200 0.000119488 2 1 0.000026526 0.000008734 -0.000094022 3 1 0.000043711 0.000038819 0.000037536 4 6 0.000241817 0.000283225 -0.000067117 5 1 -0.000050830 0.000001772 -0.000034781 6 1 -0.000047475 -0.000018980 0.000030522 7 6 0.000104349 0.000043709 0.000017320 8 1 -0.000016246 -0.000039538 0.000001719 9 1 -0.000016737 -0.000000155 0.000028038 10 6 -0.000027820 -0.000189306 0.000204567 11 1 0.000007038 0.000055388 0.000017682 12 1 -0.000005916 -0.000016310 -0.000030313 13 6 0.000102535 -0.000115513 -0.000252398 14 6 -0.000039608 0.000239981 0.000020136 15 1 -0.000051545 0.000063455 -0.000008214 16 1 -0.000016042 -0.000039334 -0.000010478 17 1 0.000011838 -0.000025748 0.000020315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290200 RMS 0.000107570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316267 RMS 0.000058442 Search for a local minimum. Step number 10 out of a maximum of 87 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 6 7 8 9 10 DE= -1.02D-06 DEPred=-7.38D-07 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 2.4000D+00 5.9183D-02 Trust test= 1.38D+00 RLast= 1.97D-02 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00236 0.00238 0.00258 0.01803 Eigenvalues --- 0.02695 0.02804 0.03532 0.03900 0.04381 Eigenvalues --- 0.04708 0.04818 0.05373 0.06051 0.08313 Eigenvalues --- 0.09115 0.09994 0.12108 0.12824 0.13080 Eigenvalues --- 0.15409 0.15974 0.16016 0.16115 0.17465 Eigenvalues --- 0.21004 0.21849 0.22572 0.25527 0.27615 Eigenvalues --- 0.28922 0.33289 0.36738 0.37227 0.37227 Eigenvalues --- 0.37230 0.37230 0.37231 0.37247 0.37264 Eigenvalues --- 0.37294 0.37343 0.38307 0.53996 0.98014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.59672456D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.23644 -1.19132 -0.22371 0.19572 -0.01713 Iteration 1 RMS(Cart)= 0.00459925 RMS(Int)= 0.00004332 Iteration 2 RMS(Cart)= 0.00004156 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02709 0.00000 0.00003 0.00002 0.00005 2.02714 R2 2.03010 -0.00002 0.00007 0.00002 0.00009 2.03019 R3 2.84794 0.00032 -0.00127 -0.00039 -0.00166 2.84628 R4 2.05695 -0.00003 0.00002 -0.00004 -0.00002 2.05694 R5 2.04970 -0.00004 0.00010 0.00004 0.00013 2.04983 R6 2.92650 -0.00003 0.00036 0.00023 0.00059 2.92709 R7 2.04977 0.00000 -0.00002 0.00001 -0.00002 2.04976 R8 2.05075 -0.00002 0.00004 0.00003 0.00007 2.05082 R9 2.92165 -0.00003 0.00030 0.00001 0.00031 2.92196 R10 2.05444 -0.00002 0.00005 0.00000 0.00005 2.05449 R11 2.05036 -0.00003 0.00007 0.00004 0.00011 2.05047 R12 2.85130 0.00025 -0.00063 -0.00019 -0.00082 2.85048 R13 2.48730 0.00018 -0.00019 -0.00007 -0.00026 2.48704 R14 2.03521 -0.00002 0.00010 0.00002 0.00012 2.03533 R15 2.02847 -0.00001 0.00002 0.00001 0.00003 2.02850 R16 2.03082 0.00000 0.00004 0.00001 0.00005 2.03087 A1 2.06795 0.00006 -0.00072 -0.00026 -0.00102 2.06693 A2 2.12279 -0.00003 0.00030 0.00003 0.00029 2.12307 A3 2.09231 -0.00003 0.00031 0.00012 0.00040 2.09271 A4 1.91896 -0.00001 0.00019 0.00004 0.00022 1.91919 A5 1.92138 -0.00003 0.00041 0.00014 0.00054 1.92192 A6 1.95654 0.00002 0.00016 0.00005 0.00021 1.95676 A7 1.87000 0.00002 -0.00020 -0.00003 -0.00023 1.86977 A8 1.89081 0.00000 -0.00027 -0.00007 -0.00035 1.89046 A9 1.90385 0.00000 -0.00030 -0.00014 -0.00044 1.90341 A10 1.91104 -0.00003 0.00009 0.00002 0.00011 1.91115 A11 1.90478 -0.00002 0.00014 0.00004 0.00018 1.90496 A12 1.95601 0.00004 -0.00020 -0.00008 -0.00028 1.95572 A13 1.87586 0.00000 0.00017 0.00001 0.00018 1.87604 A14 1.90185 0.00002 -0.00010 0.00002 -0.00007 1.90178 A15 1.91259 0.00000 -0.00009 0.00000 -0.00009 1.91249 A16 1.89839 0.00002 -0.00030 -0.00005 -0.00036 1.89803 A17 1.91022 -0.00002 -0.00009 0.00003 -0.00007 1.91015 A18 1.94489 0.00006 -0.00025 0.00004 -0.00021 1.94468 A19 1.87839 -0.00001 0.00006 -0.00002 0.00004 1.87843 A20 1.91178 -0.00003 0.00011 -0.00007 0.00004 1.91182 A21 1.91885 -0.00003 0.00049 0.00007 0.00056 1.91941 A22 2.17976 -0.00009 0.00052 0.00013 0.00065 2.18041 A23 2.01443 0.00012 -0.00060 -0.00018 -0.00078 2.01365 A24 2.08886 -0.00003 0.00008 0.00004 0.00012 2.08898 A25 2.12720 -0.00002 0.00020 0.00005 0.00026 2.12746 A26 2.12629 -0.00002 0.00020 0.00009 0.00029 2.12659 A27 2.02968 0.00005 -0.00040 -0.00015 -0.00055 2.02913 D1 -2.10700 -0.00005 -0.01239 -0.01034 -0.02274 -2.12974 D2 -0.05075 -0.00005 -0.01228 -0.01027 -0.02256 -0.07330 D3 2.07184 -0.00005 -0.01228 -0.01031 -0.02259 2.04925 D4 1.05289 -0.00002 -0.00391 -0.00365 -0.00756 1.04533 D5 3.10914 -0.00003 -0.00380 -0.00358 -0.00738 3.10176 D6 -1.05146 -0.00003 -0.00379 -0.00362 -0.00741 -1.05887 D7 1.00374 -0.00001 0.00028 0.00033 0.00062 1.00436 D8 -1.04515 0.00002 -0.00005 0.00028 0.00023 -1.04492 D9 3.11626 0.00001 0.00009 0.00032 0.00041 3.11667 D10 -1.11685 -0.00001 0.00014 0.00030 0.00044 -1.11641 D11 3.11745 0.00002 -0.00020 0.00025 0.00005 3.11750 D12 0.99567 0.00001 -0.00005 0.00028 0.00023 0.99590 D13 3.13635 -0.00003 0.00069 0.00045 0.00114 3.13749 D14 1.08746 0.00000 0.00036 0.00040 0.00076 1.08821 D15 -1.03432 -0.00001 0.00050 0.00043 0.00093 -1.03338 D16 1.00378 -0.00001 -0.00011 0.00011 0.00000 1.00378 D17 -1.04401 0.00000 0.00005 0.00015 0.00019 -1.04382 D18 3.11309 0.00001 -0.00034 0.00002 -0.00032 3.11276 D19 3.12160 -0.00001 -0.00019 0.00010 -0.00010 3.12150 D20 1.07380 0.00000 -0.00003 0.00013 0.00010 1.07390 D21 -1.05229 0.00000 -0.00042 0.00000 -0.00042 -1.05270 D22 -1.11351 0.00000 -0.00010 0.00013 0.00003 -1.11348 D23 3.12189 0.00000 0.00006 0.00016 0.00022 3.12210 D24 0.99580 0.00001 -0.00033 0.00003 -0.00030 0.99550 D25 2.00941 -0.00001 -0.00242 0.00109 -0.00133 2.00808 D26 -1.11385 0.00001 -0.00287 0.00171 -0.00116 -1.11501 D27 -2.17233 0.00003 -0.00290 0.00101 -0.00189 -2.17422 D28 0.98759 0.00005 -0.00335 0.00163 -0.00172 0.98587 D29 -0.11167 -0.00001 -0.00247 0.00098 -0.00149 -0.11316 D30 3.04825 0.00001 -0.00292 0.00161 -0.00131 3.04694 D31 -3.12530 0.00003 -0.00028 0.00018 -0.00010 -3.12540 D32 0.01873 0.00001 -0.00019 0.00017 -0.00003 0.01870 D33 -0.00276 0.00001 0.00018 -0.00047 -0.00029 -0.00305 D34 3.14127 -0.00001 0.00027 -0.00049 -0.00022 3.14105 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.033446 0.001800 NO RMS Displacement 0.004600 0.001200 NO Predicted change in Energy=-1.237816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.864208 -0.189583 0.141805 2 1 0 -3.613524 -1.229384 0.059996 3 1 0 -4.883427 0.075597 0.354072 4 6 0 -2.836770 0.890334 -0.074415 5 1 0 -2.762791 1.515946 0.813242 6 1 0 -1.859429 0.448460 -0.236218 7 6 0 -3.188131 1.796386 -1.280591 8 1 0 -4.166595 2.238980 -1.128084 9 1 0 -3.241237 1.189061 -2.178418 10 6 0 -2.151195 2.925965 -1.479735 11 1 0 -1.168857 2.479255 -1.611816 12 1 0 -2.114144 3.543528 -0.588329 13 6 0 -2.485073 3.774786 -2.681122 14 6 0 -2.817855 5.047290 -2.635663 15 1 0 -2.454889 3.264815 -3.629306 16 1 0 -3.060581 5.602058 -3.521993 17 1 0 -2.859542 5.589721 -1.708846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072717 0.000000 3 H 1.074330 1.844480 0.000000 4 C 1.506187 2.261552 2.244148 0.000000 5 H 2.138405 2.971189 2.604331 1.088485 0.000000 6 H 2.137554 2.445353 3.103551 1.084725 1.748416 7 C 2.534632 3.336677 2.916721 1.548950 2.154924 8 H 2.757168 3.707691 2.718614 2.167372 2.502438 9 H 2.769871 3.316319 3.217156 2.163253 3.047261 10 C 3.907741 4.666487 4.353451 2.566853 2.760425 11 H 4.178851 4.746088 4.841520 2.769514 3.057695 12 H 4.187116 5.044716 4.536914 2.797452 2.548771 13 C 5.058374 5.816257 5.352429 3.903675 4.170139 14 C 6.019470 6.877230 6.158151 4.882687 4.936432 15 H 5.304745 5.928845 5.651213 4.291998 4.784306 16 H 6.900169 7.733368 6.992025 5.842622 5.964835 17 H 6.150985 7.085018 6.225536 4.975553 4.792278 6 7 8 9 10 6 H 0.000000 7 C 2.161729 0.000000 8 H 3.053589 1.084684 0.000000 9 H 2.496002 1.085246 1.749806 0.000000 10 C 2.787381 1.546235 2.158111 2.166376 0.000000 11 H 2.548193 2.157195 3.046008 2.506072 1.087190 12 H 3.125430 2.164528 2.491132 3.056507 1.085063 13 C 4.175336 2.523855 2.756472 2.740523 1.508410 14 C 5.274955 3.541426 3.460996 3.908229 2.506117 15 H 4.449660 2.865378 3.199748 2.651825 2.197204 16 H 6.228857 4.418517 4.273682 4.616532 3.487015 17 H 5.440719 3.831548 3.643232 4.442071 2.765835 11 12 13 14 15 11 H 0.000000 12 H 1.753217 0.000000 13 C 2.134066 2.137954 0.000000 14 C 3.219046 2.635921 1.316083 0.000000 15 H 2.518183 3.072674 1.077049 2.072748 0.000000 16 H 4.120594 3.706706 2.092175 1.073436 2.416833 17 H 3.541585 2.449098 2.092734 1.074690 3.042547 16 17 16 H 0.000000 17 H 1.824301 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.039157 -0.458534 -0.076902 2 1 0 -3.832541 -0.277239 0.621950 3 1 0 -3.095385 -1.332625 -0.698985 4 6 0 -1.844607 0.454101 -0.170435 5 1 0 -1.756613 0.848615 -1.181086 6 1 0 -1.970239 1.302372 0.493855 7 6 0 -0.524707 -0.274844 0.184179 8 1 0 -0.393920 -1.127399 -0.473533 9 1 0 -0.588570 -0.652923 1.199430 10 6 0 0.704645 0.653845 0.053508 11 1 0 0.560629 1.517068 0.698557 12 1 0 0.777712 1.014888 -0.967115 13 6 0 1.976762 -0.058422 0.440413 14 6 0 2.971173 -0.323741 -0.379848 15 1 0 2.034743 -0.373757 1.468633 16 1 0 3.850002 -0.847566 -0.054988 17 1 0 2.949531 -0.025870 -1.412206 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5443952 1.2982843 1.2726606 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4614980884 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000032 0.000006 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7659 S= 0.5079 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439051. 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(UHF) = -232.250891511 A.U. after 18 cycles NFock= 18 Conv=0.18D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7659 S= 0.5079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7659, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000642722 -0.000663170 0.000170523 2 1 0.000084665 0.000025851 -0.000113466 3 1 0.000085665 0.000088010 0.000060792 4 6 0.000575511 0.000658333 -0.000122830 5 1 -0.000088893 -0.000022394 -0.000063139 6 1 -0.000102437 -0.000039812 0.000029871 7 6 0.000174149 0.000076436 0.000043638 8 1 -0.000017552 -0.000066487 0.000004575 9 1 -0.000023553 0.000004500 0.000056277 10 6 -0.000018495 -0.000341496 0.000423116 11 1 0.000004401 0.000089004 0.000027156 12 1 -0.000015817 -0.000023995 -0.000075303 13 6 0.000123789 -0.000255043 -0.000491783 14 6 -0.000092649 0.000490525 0.000056795 15 1 -0.000063118 0.000138243 -0.000014475 16 1 -0.000019241 -0.000087522 -0.000029483 17 1 0.000036295 -0.000070984 0.000037736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663170 RMS 0.000230042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733005 RMS 0.000121313 Search for a local minimum. Step number 11 out of a maximum of 87 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 6 7 8 9 10 11 DE= -2.23D-06 DEPred=-1.24D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 2.4000D+00 1.2473D-01 Trust test= 1.80D+00 RLast= 4.16D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00222 0.00238 0.00240 0.01765 Eigenvalues --- 0.02717 0.02809 0.03533 0.03938 0.04462 Eigenvalues --- 0.04707 0.04816 0.05363 0.06097 0.08296 Eigenvalues --- 0.09100 0.10024 0.12105 0.12824 0.13081 Eigenvalues --- 0.15418 0.15983 0.16018 0.16151 0.17799 Eigenvalues --- 0.21044 0.21841 0.22631 0.25519 0.27739 Eigenvalues --- 0.29102 0.33310 0.36740 0.37227 0.37227 Eigenvalues --- 0.37230 0.37230 0.37232 0.37248 0.37262 Eigenvalues --- 0.37303 0.37347 0.38399 0.54833 1.85586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.90704478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32735 2.40830 -3.03944 -0.18560 0.48940 Iteration 1 RMS(Cart)= 0.01105165 RMS(Int)= 0.00025400 Iteration 2 RMS(Cart)= 0.00024135 RMS(Int)= 0.00005623 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02714 0.00000 0.00008 0.00004 0.00012 2.02726 R2 2.03019 -0.00005 0.00016 0.00005 0.00021 2.03040 R3 2.84628 0.00073 -0.00307 -0.00078 -0.00385 2.84243 R4 2.05694 -0.00007 0.00003 -0.00008 -0.00005 2.05689 R5 2.04983 -0.00008 0.00023 0.00009 0.00032 2.05016 R6 2.92709 -0.00008 0.00091 0.00050 0.00142 2.92851 R7 2.04976 -0.00001 -0.00006 0.00003 -0.00003 2.04973 R8 2.05082 -0.00005 0.00010 0.00008 0.00018 2.05099 R9 2.92196 -0.00007 0.00069 0.00001 0.00071 2.92267 R10 2.05449 -0.00004 0.00011 0.00002 0.00013 2.05462 R11 2.05047 -0.00008 0.00017 0.00009 0.00027 2.05074 R12 2.85048 0.00048 -0.00146 -0.00044 -0.00190 2.84858 R13 2.48704 0.00034 -0.00045 -0.00017 -0.00062 2.48642 R14 2.03533 -0.00005 0.00023 0.00005 0.00028 2.03561 R15 2.02850 -0.00002 0.00005 0.00002 0.00007 2.02857 R16 2.03087 0.00000 0.00010 0.00002 0.00012 2.03099 A1 2.06693 0.00014 -0.00176 -0.00061 -0.00266 2.06427 A2 2.12307 -0.00008 0.00068 0.00000 0.00039 2.12347 A3 2.09271 -0.00006 0.00075 0.00021 0.00068 2.09339 A4 1.91919 -0.00002 0.00044 0.00008 0.00052 1.91971 A5 1.92192 -0.00006 0.00097 0.00032 0.00128 1.92321 A6 1.95676 0.00003 0.00038 0.00010 0.00049 1.95724 A7 1.86977 0.00004 -0.00045 -0.00009 -0.00055 1.86922 A8 1.89046 0.00001 -0.00065 -0.00015 -0.00080 1.88966 A9 1.90341 0.00001 -0.00075 -0.00028 -0.00104 1.90237 A10 1.91115 -0.00006 0.00020 0.00005 0.00025 1.91140 A11 1.90496 -0.00004 0.00034 0.00008 0.00042 1.90538 A12 1.95572 0.00008 -0.00050 -0.00018 -0.00068 1.95505 A13 1.87604 0.00000 0.00037 0.00003 0.00040 1.87644 A14 1.90178 0.00002 -0.00019 0.00006 -0.00013 1.90165 A15 1.91249 -0.00001 -0.00019 -0.00003 -0.00022 1.91228 A16 1.89803 0.00003 -0.00069 -0.00014 -0.00083 1.89720 A17 1.91015 -0.00003 -0.00022 0.00006 -0.00016 1.90999 A18 1.94468 0.00010 -0.00055 0.00014 -0.00041 1.94427 A19 1.87843 -0.00001 0.00011 -0.00005 0.00005 1.87849 A20 1.91182 -0.00004 0.00022 -0.00018 0.00003 1.91185 A21 1.91941 -0.00005 0.00114 0.00017 0.00131 1.92071 A22 2.18041 -0.00019 0.00123 0.00033 0.00156 2.18197 A23 2.01365 0.00024 -0.00139 -0.00047 -0.00186 2.01179 A24 2.08898 -0.00005 0.00017 0.00012 0.00029 2.08927 A25 2.12746 -0.00006 0.00047 0.00014 0.00062 2.12808 A26 2.12659 -0.00006 0.00049 0.00022 0.00071 2.12730 A27 2.02913 0.00012 -0.00096 -0.00036 -0.00133 2.02781 D1 -2.12974 -0.00005 -0.03301 -0.02197 -0.05498 -2.18471 D2 -0.07330 -0.00005 -0.03272 -0.02184 -0.05456 -0.12786 D3 2.04925 -0.00006 -0.03274 -0.02191 -0.05464 1.99461 D4 1.04533 -0.00004 -0.01057 -0.00786 -0.01843 1.02690 D5 3.10176 -0.00004 -0.01028 -0.00773 -0.01801 3.08375 D6 -1.05887 -0.00005 -0.01030 -0.00780 -0.01810 -1.07697 D7 1.00436 -0.00002 0.00074 0.00075 0.00150 1.00586 D8 -1.04492 0.00004 -0.00001 0.00064 0.00063 -1.04429 D9 3.11667 0.00002 0.00032 0.00074 0.00106 3.11773 D10 -1.11641 -0.00001 0.00040 0.00068 0.00108 -1.11533 D11 3.11750 0.00004 -0.00036 0.00057 0.00021 3.11771 D12 0.99590 0.00003 -0.00003 0.00067 0.00064 0.99655 D13 3.13749 -0.00006 0.00170 0.00103 0.00272 3.14021 D14 1.08821 -0.00001 0.00094 0.00091 0.00185 1.09007 D15 -1.03338 -0.00002 0.00127 0.00101 0.00229 -1.03110 D16 1.00378 -0.00001 -0.00020 0.00025 0.00005 1.00383 D17 -1.04382 0.00000 0.00019 0.00036 0.00055 -1.04326 D18 3.11276 0.00002 -0.00074 0.00002 -0.00072 3.11205 D19 3.12150 -0.00001 -0.00040 0.00023 -0.00017 3.12134 D20 1.07390 -0.00001 -0.00001 0.00035 0.00034 1.07424 D21 -1.05270 0.00001 -0.00094 0.00000 -0.00093 -1.05364 D22 -1.11348 -0.00001 -0.00017 0.00029 0.00012 -1.11336 D23 3.12210 0.00000 0.00022 0.00040 0.00062 3.12272 D24 0.99550 0.00002 -0.00070 0.00006 -0.00065 0.99485 D25 2.00808 -0.00002 -0.00506 0.00275 -0.00231 2.00577 D26 -1.11501 0.00000 -0.00563 0.00398 -0.00165 -1.11666 D27 -2.17422 0.00005 -0.00614 0.00255 -0.00359 -2.17781 D28 0.98587 0.00007 -0.00670 0.00377 -0.00294 0.98294 D29 -0.11316 -0.00001 -0.00520 0.00247 -0.00273 -0.11588 D30 3.04694 0.00000 -0.00576 0.00369 -0.00207 3.04487 D31 -3.12540 0.00004 -0.00025 0.00026 0.00001 -3.12539 D32 0.01870 0.00002 -0.00046 0.00031 -0.00015 0.01855 D33 -0.00305 0.00002 0.00032 -0.00102 -0.00069 -0.00374 D34 3.14105 0.00000 0.00011 -0.00097 -0.00085 3.14020 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.080468 0.001800 NO RMS Displacement 0.011050 0.001200 NO Predicted change in Energy=-2.614611D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.861447 -0.187825 0.146293 2 1 0 -3.622151 -1.225604 0.017414 3 1 0 -4.877772 0.075595 0.374580 4 6 0 -2.836663 0.891654 -0.070536 5 1 0 -2.763500 1.518795 0.816076 6 1 0 -1.858060 0.452001 -0.231901 7 6 0 -3.188396 1.796848 -1.278211 8 1 0 -4.166664 2.239976 -1.126108 9 1 0 -3.241201 1.188969 -2.175793 10 6 0 -2.150799 2.926243 -1.477853 11 1 0 -1.168870 2.478284 -1.609296 12 1 0 -2.113547 3.544055 -0.586455 13 6 0 -2.483769 3.772822 -2.679810 14 6 0 -2.819104 5.044445 -2.638150 15 1 0 -2.450944 3.260156 -3.626623 16 1 0 -3.061034 5.597182 -3.526013 17 1 0 -2.864329 5.589615 -1.713037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072780 0.000000 3 H 1.074440 1.843168 0.000000 4 C 1.504151 2.259979 2.242812 0.000000 5 H 2.136972 2.984438 2.597671 1.088458 0.000000 6 H 2.136812 2.447148 3.102928 1.084895 1.748178 7 C 2.533996 3.316927 2.923768 1.549700 2.154968 8 H 2.757966 3.689767 2.728055 2.168204 2.502210 9 H 2.769900 3.284120 3.228369 2.164290 3.047666 10 C 3.906608 4.651723 4.358220 2.567197 2.760149 11 H 4.176146 4.731126 4.844031 2.768882 3.057105 12 H 4.185570 5.038867 4.538143 2.797194 2.547785 13 C 5.056834 5.792684 5.360041 3.903072 4.168946 14 C 6.017994 6.856414 6.164749 4.882481 4.936089 15 H 5.302168 5.896844 5.660437 4.290027 4.782009 16 H 6.898753 7.708510 7.000220 5.842315 5.964520 17 H 6.150623 7.072196 6.230290 4.976888 4.793553 6 7 8 9 10 6 H 0.000000 7 C 2.161753 0.000000 8 H 3.053869 1.084668 0.000000 9 H 2.496982 1.085339 1.750125 0.000000 10 C 2.785671 1.546608 2.158333 2.166614 0.000000 11 H 2.545196 2.156956 3.045822 2.505556 1.087258 12 H 3.122783 2.164846 2.491413 3.056800 1.085205 13 C 4.172724 2.522985 2.756037 2.739349 1.507404 14 C 5.272967 3.540155 3.459369 3.905974 2.505933 15 H 4.445378 2.863590 3.199537 2.649383 2.195176 16 H 6.226653 4.417168 4.272329 4.613881 3.486746 17 H 5.440719 3.831341 3.641517 4.440930 2.767307 11 12 13 14 15 11 H 0.000000 12 H 1.753421 0.000000 13 C 2.133258 2.138115 0.000000 14 C 3.219782 2.637884 1.315755 0.000000 15 H 2.514886 3.071979 1.077199 2.072753 0.000000 16 H 4.120875 3.708647 2.092267 1.073475 2.417440 17 H 3.544817 2.452994 2.092896 1.074751 3.042873 16 17 16 H 0.000000 17 H 1.823632 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.038737 -0.455889 -0.078930 2 1 0 -3.807843 -0.304405 0.653454 3 1 0 -3.104302 -1.319599 -0.714640 4 6 0 -1.845091 0.454777 -0.170412 5 1 0 -1.756329 0.851635 -1.180048 6 1 0 -1.968655 1.302153 0.495684 7 6 0 -0.524681 -0.275780 0.182254 8 1 0 -0.393404 -1.126012 -0.478335 9 1 0 -0.588172 -0.656948 1.196473 10 6 0 0.704448 0.654225 0.054467 11 1 0 0.559170 1.515028 0.702574 12 1 0 0.776851 1.018923 -0.965054 13 6 0 1.975670 -0.058292 0.439928 14 6 0 2.970313 -0.324236 -0.379322 15 1 0 2.032024 -0.374186 1.468224 16 1 0 3.848780 -0.848682 -0.054362 17 1 0 2.950355 -0.026735 -1.411884 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5328249 1.2990918 1.2736209 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.5060713554 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001461 -0.000073 0.000016 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7659 S= 0.5079 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439078. 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(UHF) = -232.250894060 A.U. after 18 cycles NFock= 18 Conv=0.41D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7661 S= 0.5080 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7661, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001532159 -0.001509550 0.000280212 2 1 0.000232778 0.000052845 -0.000160327 3 1 0.000174646 0.000198913 0.000126480 4 6 0.001361997 0.001546269 -0.000250749 5 1 -0.000181122 -0.000085653 -0.000129565 6 1 -0.000229915 -0.000092532 0.000023925 7 6 0.000326923 0.000143885 0.000100252 8 1 -0.000015944 -0.000128620 0.000012715 9 1 -0.000037813 0.000015986 0.000123629 10 6 0.000025639 -0.000685269 0.000940878 11 1 -0.000003354 0.000162506 0.000050294 12 1 -0.000039657 -0.000041420 -0.000185066 13 6 0.000145700 -0.000595032 -0.001047312 14 6 -0.000241693 0.001076505 0.000144313 15 1 -0.000076107 0.000319430 -0.000032398 16 1 -0.000014562 -0.000200941 -0.000076519 17 1 0.000104642 -0.000177321 0.000079238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546269 RMS 0.000520353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704475 RMS 0.000270430 Search for a local minimum. Step number 12 out of a maximum of 87 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 6 7 8 9 10 11 12 DE= -2.55D-06 DEPred=-2.61D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.4000D+00 3.0133D-01 Trust test= 9.75D-01 RLast= 1.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00217 0.00238 0.00239 0.01773 Eigenvalues --- 0.02726 0.02822 0.03537 0.03929 0.04473 Eigenvalues --- 0.04706 0.04815 0.05361 0.06102 0.08276 Eigenvalues --- 0.09046 0.09930 0.12100 0.12836 0.13086 Eigenvalues --- 0.15386 0.15989 0.16033 0.16168 0.17848 Eigenvalues --- 0.21213 0.21847 0.22676 0.25511 0.27688 Eigenvalues --- 0.28866 0.33401 0.36700 0.37227 0.37230 Eigenvalues --- 0.37230 0.37232 0.37235 0.37247 0.37265 Eigenvalues --- 0.37306 0.37339 0.38485 0.54525 1.62976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.59916278D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37037 -1.32964 0.00000 2.64421 -1.68494 Iteration 1 RMS(Cart)= 0.00604365 RMS(Int)= 0.00007512 Iteration 2 RMS(Cart)= 0.00007170 RMS(Int)= 0.00001597 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02726 0.00002 -0.00002 0.00011 0.00009 2.02735 R2 2.03040 -0.00009 0.00000 0.00011 0.00011 2.03050 R3 2.84243 0.00170 0.00032 -0.00091 -0.00060 2.84184 R4 2.05689 -0.00017 0.00000 -0.00014 -0.00014 2.05675 R5 2.05016 -0.00017 0.00001 0.00014 0.00014 2.05030 R6 2.92851 -0.00019 -0.00011 0.00049 0.00039 2.92889 R7 2.04973 -0.00004 0.00000 0.00005 0.00005 2.04978 R8 2.05099 -0.00011 0.00000 0.00015 0.00015 2.05114 R9 2.92267 -0.00015 -0.00006 -0.00020 -0.00026 2.92241 R10 2.05462 -0.00008 0.00002 0.00022 0.00024 2.05486 R11 2.05074 -0.00018 0.00000 0.00019 0.00019 2.05093 R12 2.84858 0.00100 -0.00003 -0.00066 -0.00070 2.84788 R13 2.48642 0.00072 0.00000 -0.00026 -0.00026 2.48616 R14 2.03561 -0.00013 0.00001 0.00018 0.00019 2.03581 R15 2.02857 -0.00004 0.00000 0.00004 0.00005 2.02862 R16 2.03099 -0.00003 -0.00001 0.00009 0.00008 2.03107 A1 2.06427 0.00034 0.00007 -0.00108 -0.00093 2.06334 A2 2.12347 -0.00021 -0.00016 -0.00036 -0.00044 2.12302 A3 2.09339 -0.00013 -0.00014 0.00017 0.00012 2.09351 A4 1.91971 -0.00006 -0.00011 0.00000 -0.00011 1.91959 A5 1.92321 -0.00012 -0.00005 0.00033 0.00028 1.92349 A6 1.95724 0.00005 -0.00009 0.00012 0.00002 1.95726 A7 1.86922 0.00008 -0.00001 -0.00011 -0.00012 1.86911 A8 1.88966 0.00003 0.00012 0.00000 0.00012 1.88978 A9 1.90237 0.00002 0.00016 -0.00036 -0.00020 1.90217 A10 1.91140 -0.00012 0.00011 -0.00012 -0.00001 1.91139 A11 1.90538 -0.00008 0.00005 0.00012 0.00017 1.90555 A12 1.95505 0.00018 0.00002 -0.00035 -0.00033 1.95471 A13 1.87644 0.00001 -0.00001 -0.00011 -0.00012 1.87632 A14 1.90165 0.00003 -0.00009 0.00035 0.00027 1.90192 A15 1.91228 -0.00002 -0.00008 0.00011 0.00003 1.91230 A16 1.89720 0.00006 -0.00008 -0.00017 -0.00026 1.89694 A17 1.90999 -0.00004 0.00000 0.00000 0.00000 1.90999 A18 1.94427 0.00016 0.00002 0.00038 0.00040 1.94467 A19 1.87849 -0.00001 0.00003 -0.00040 -0.00036 1.87812 A20 1.91185 -0.00007 -0.00009 -0.00024 -0.00033 1.91152 A21 1.92071 -0.00012 0.00012 0.00039 0.00051 1.92122 A22 2.18197 -0.00043 0.00002 0.00085 0.00088 2.18284 A23 2.01179 0.00052 -0.00002 -0.00084 -0.00086 2.01093 A24 2.08927 -0.00009 -0.00001 -0.00001 -0.00002 2.08925 A25 2.12808 -0.00013 0.00001 0.00026 0.00027 2.12835 A26 2.12730 -0.00015 -0.00002 0.00050 0.00048 2.12777 A27 2.02781 0.00028 0.00001 -0.00076 -0.00075 2.02706 D1 -2.18471 -0.00005 0.00424 -0.03413 -0.02989 -2.21461 D2 -0.12786 -0.00006 0.00414 -0.03407 -0.02994 -0.15780 D3 1.99461 -0.00008 0.00423 -0.03422 -0.02998 1.96462 D4 1.02690 -0.00007 0.00143 -0.01241 -0.01097 1.01592 D5 3.08375 -0.00008 0.00132 -0.01234 -0.01102 3.07274 D6 -1.07697 -0.00011 0.00142 -0.01249 -0.01106 -1.08803 D7 1.00586 -0.00003 -0.00019 0.00066 0.00048 1.00633 D8 -1.04429 0.00007 -0.00026 0.00079 0.00053 -1.04376 D9 3.11773 0.00004 -0.00021 0.00080 0.00059 3.11832 D10 -1.11533 -0.00001 -0.00007 0.00059 0.00052 -1.11481 D11 3.11771 0.00009 -0.00014 0.00072 0.00057 3.11829 D12 0.99655 0.00006 -0.00009 0.00072 0.00064 0.99718 D13 3.14021 -0.00014 -0.00020 0.00091 0.00071 3.14092 D14 1.09007 -0.00003 -0.00028 0.00104 0.00076 1.09083 D15 -1.03110 -0.00006 -0.00022 0.00104 0.00082 -1.03028 D16 1.00383 -0.00001 -0.00045 0.00060 0.00015 1.00398 D17 -1.04326 -0.00002 -0.00045 0.00118 0.00073 -1.04253 D18 3.11205 0.00004 -0.00061 0.00043 -0.00018 3.11187 D19 3.12134 -0.00002 -0.00036 0.00047 0.00010 3.12144 D20 1.07424 -0.00003 -0.00036 0.00104 0.00069 1.07492 D21 -1.05364 0.00004 -0.00052 0.00030 -0.00022 -1.05386 D22 -1.11336 -0.00001 -0.00047 0.00060 0.00013 -1.11324 D23 3.12272 -0.00002 -0.00047 0.00118 0.00071 3.12343 D24 0.99485 0.00005 -0.00063 0.00043 -0.00020 0.99465 D25 2.00577 -0.00003 -0.00235 0.00328 0.00093 2.00671 D26 -1.11666 -0.00003 -0.00179 0.00276 0.00097 -1.11569 D27 -2.17781 0.00010 -0.00250 0.00315 0.00065 -2.17716 D28 0.98294 0.00011 -0.00194 0.00263 0.00069 0.98363 D29 -0.11588 -0.00002 -0.00244 0.00276 0.00031 -0.11557 D30 3.04487 -0.00001 -0.00189 0.00223 0.00035 3.04522 D31 -3.12539 0.00005 0.00027 0.00020 0.00047 -3.12492 D32 0.01855 0.00004 0.00106 -0.00266 -0.00160 0.01695 D33 -0.00374 0.00005 -0.00031 0.00073 0.00042 -0.00332 D34 3.14020 0.00004 0.00048 -0.00212 -0.00165 3.13855 Item Value Threshold Converged? Maximum Force 0.001704 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.043781 0.001800 NO RMS Displacement 0.006043 0.001200 NO Predicted change in Energy=-2.778802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.859892 -0.187619 0.148686 2 1 0 -3.626472 -1.223297 -0.005754 3 1 0 -4.874432 0.074608 0.386360 4 6 0 -2.836398 0.892604 -0.068334 5 1 0 -2.764379 1.520262 0.817914 6 1 0 -1.857056 0.454157 -0.229008 7 6 0 -3.188548 1.796728 -1.276950 8 1 0 -4.167188 2.239287 -1.125398 9 1 0 -3.240819 1.188215 -2.174229 10 6 0 -2.151444 2.926331 -1.476914 11 1 0 -1.169303 2.478389 -1.607867 12 1 0 -2.114227 3.544336 -0.585526 13 6 0 -2.483634 3.771999 -2.679267 14 6 0 -2.818366 5.043709 -2.639763 15 1 0 -2.450682 3.257780 -3.625350 16 1 0 -3.060122 5.595296 -3.528418 17 1 0 -2.865285 5.590428 -1.715600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072830 0.000000 3 H 1.074497 1.842746 0.000000 4 C 1.503835 2.259462 2.242644 0.000000 5 H 2.136557 2.991446 2.593932 1.088383 0.000000 6 H 2.136792 2.448372 3.102788 1.084971 1.748102 7 C 2.533925 3.305793 2.928226 1.549904 2.155182 8 H 2.758187 3.679057 2.733394 2.168396 2.502266 9 H 2.769856 3.265945 3.235031 2.164656 3.047978 10 C 3.906156 4.643213 4.361052 2.566964 2.760246 11 H 4.175206 4.723021 4.845935 2.768408 3.057236 12 H 4.184962 5.035211 4.538977 2.796552 2.547395 13 C 5.056677 5.779855 5.365137 3.902861 4.168863 14 C 6.018888 6.845904 6.170640 4.883057 4.936915 15 H 5.300943 5.879116 5.665772 4.288962 4.781210 16 H 6.899481 7.695656 7.006798 5.842735 5.965230 17 H 6.152287 7.066104 6.235318 4.978340 4.795324 6 7 8 9 10 6 H 0.000000 7 C 2.161840 0.000000 8 H 3.054000 1.084695 0.000000 9 H 2.497504 1.085416 1.750130 0.000000 10 C 2.784884 1.546471 2.158429 2.166571 0.000000 11 H 2.543968 2.156738 3.045860 2.505293 1.087383 12 H 3.121290 2.164802 2.491840 3.056876 1.085306 13 C 4.171863 2.522913 2.756460 2.739404 1.507036 14 C 5.272556 3.540788 3.460839 3.906407 2.506051 15 H 4.443853 2.862534 3.198981 2.648239 2.194351 16 H 6.226138 4.417547 4.273511 4.613984 3.486795 17 H 5.441302 3.832633 3.643273 4.441942 2.768385 11 12 13 14 15 11 H 0.000000 12 H 1.753370 0.000000 13 C 2.132789 2.138233 0.000000 14 C 3.219485 2.638905 1.315619 0.000000 15 H 2.513885 3.071782 1.077302 2.072707 0.000000 16 H 4.120537 3.709686 2.092322 1.073500 2.417601 17 H 3.545807 2.455127 2.093083 1.074794 3.043072 16 17 16 H 0.000000 17 H 1.823265 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.039174 -0.453968 -0.081421 2 1 0 -3.794189 -0.321198 0.669104 3 1 0 -3.110356 -1.309166 -0.728038 4 6 0 -1.845182 0.456111 -0.168948 5 1 0 -1.756428 0.857402 -1.176751 6 1 0 -1.967825 1.300726 0.500937 7 6 0 -0.525028 -0.276963 0.180335 8 1 0 -0.394143 -1.124053 -0.484398 9 1 0 -0.588682 -0.663182 1.192715 10 6 0 0.704179 0.653342 0.057238 11 1 0 0.558826 1.510883 0.709847 12 1 0 0.776308 1.023680 -0.960375 13 6 0 1.975212 -0.060563 0.439300 14 6 0 2.970858 -0.322013 -0.379959 15 1 0 2.030338 -0.381824 1.466107 16 1 0 3.848987 -0.848285 -0.056958 17 1 0 2.951975 -0.020657 -1.411467 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5362083 1.2990618 1.2737580 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.5154675861 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.62D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002686 -0.000029 0.000020 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7661 S= 0.5080 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439078. 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(UHF) = -232.250898789 A.U. after 17 cycles NFock= 17 Conv=0.77D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7662 S= 0.5080 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7662, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001698267 -0.001670168 0.000276769 2 1 0.000267724 0.000064343 -0.000176020 3 1 0.000219932 0.000227642 0.000157567 4 6 0.001495377 0.001649710 -0.000209678 5 1 -0.000218552 -0.000079964 -0.000170246 6 1 -0.000282812 -0.000101216 0.000006357 7 6 0.000267310 0.000112315 0.000070496 8 1 0.000016162 -0.000132529 0.000021885 9 1 -0.000022165 0.000027569 0.000166537 10 6 0.000230148 -0.000689691 0.001165997 11 1 -0.000064526 0.000187563 0.000062650 12 1 -0.000072409 -0.000050248 -0.000252638 13 6 0.000146800 -0.000775503 -0.001305057 14 6 -0.000471037 0.001302119 0.000219213 15 1 -0.000060191 0.000407015 -0.000019340 16 1 0.000038580 -0.000249780 -0.000105787 17 1 0.000207928 -0.000229177 0.000091292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698267 RMS 0.000593045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001851172 RMS 0.000310135 Search for a local minimum. Step number 13 out of a maximum of 87 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 6 7 8 9 10 11 12 13 DE= -4.73D-06 DEPred=-2.78D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 2.4000D+00 1.6630D-01 Trust test= 1.70D+00 RLast= 5.54D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00204 0.00238 0.00239 0.01874 Eigenvalues --- 0.02589 0.02931 0.03538 0.03980 0.04654 Eigenvalues --- 0.04738 0.05191 0.05498 0.06379 0.08173 Eigenvalues --- 0.08811 0.09652 0.12113 0.12919 0.13085 Eigenvalues --- 0.15087 0.15984 0.16003 0.16218 0.17868 Eigenvalues --- 0.21285 0.21846 0.25005 0.25517 0.27293 Eigenvalues --- 0.28278 0.33990 0.36475 0.37217 0.37228 Eigenvalues --- 0.37230 0.37231 0.37233 0.37247 0.37265 Eigenvalues --- 0.37311 0.37386 0.39089 0.53817 2.37842 Eigenvalue 1 is 7.12D-06 Eigenvector: D3 D1 D2 D6 D4 1 -0.54112 -0.53997 -0.53978 -0.20030 -0.19915 D5 D34 D32 A1 D15 1 -0.19896 -0.02452 -0.02174 -0.01809 0.01522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.33444877D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.49630 -3.30946 0.00000 0.00000 0.81316 Iteration 1 RMS(Cart)= 0.05295138 RMS(Int)= 0.05231141 Iteration 2 RMS(Cart)= 0.03648072 RMS(Int)= 0.01318602 Iteration 3 RMS(Cart)= 0.01222586 RMS(Int)= 0.00222043 Iteration 4 RMS(Cart)= 0.00034232 RMS(Int)= 0.00218823 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00218823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02735 0.00002 0.00008 0.00143 0.00151 2.02887 R2 2.03050 -0.00012 -0.00002 0.00154 0.00152 2.03202 R3 2.84184 0.00185 0.00381 -0.00994 -0.00613 2.83570 R4 2.05675 -0.00020 -0.00031 -0.00224 -0.00255 2.05420 R5 2.05030 -0.00022 -0.00008 0.00205 0.00197 2.05227 R6 2.92889 -0.00019 -0.00090 0.00630 0.00540 2.93430 R7 2.04978 -0.00007 0.00018 0.00057 0.00075 2.05052 R8 2.05114 -0.00015 0.00014 0.00203 0.00216 2.05330 R9 2.92241 -0.00008 -0.00167 -0.00293 -0.00460 2.91781 R10 2.05486 -0.00014 0.00041 0.00309 0.00350 2.05836 R11 2.05093 -0.00024 0.00012 0.00262 0.00274 2.05367 R12 2.84788 0.00118 0.00096 -0.01016 -0.00920 2.83869 R13 2.48616 0.00086 0.00023 -0.00368 -0.00345 2.48271 R14 2.03581 -0.00018 0.00009 0.00267 0.00276 2.03857 R15 2.02862 -0.00005 0.00002 0.00063 0.00065 2.02927 R16 2.03107 -0.00005 0.00005 0.00111 0.00115 2.03222 A1 2.06334 0.00039 0.00113 -0.01494 -0.02525 2.03809 A2 2.12302 -0.00024 -0.00185 -0.00754 -0.02009 2.10293 A3 2.09351 -0.00015 -0.00080 0.00103 -0.01048 2.08302 A4 1.91959 -0.00006 -0.00099 -0.00131 -0.00231 1.91729 A5 1.92349 -0.00014 -0.00107 0.00424 0.00317 1.92666 A6 1.95726 0.00008 -0.00060 0.00048 -0.00013 1.95714 A7 1.86911 0.00011 0.00048 -0.00134 -0.00086 1.86824 A8 1.88978 0.00001 0.00140 0.00134 0.00274 1.89253 A9 1.90217 0.00000 0.00088 -0.00356 -0.00267 1.89950 A10 1.91139 -0.00014 -0.00040 0.00003 -0.00036 1.91102 A11 1.90555 -0.00011 -0.00017 0.00251 0.00234 1.90790 A12 1.95471 0.00025 0.00010 -0.00479 -0.00469 1.95002 A13 1.87632 0.00003 -0.00090 -0.00133 -0.00223 1.87409 A14 1.90192 0.00001 0.00094 0.00348 0.00441 1.90633 A15 1.91230 -0.00004 0.00038 0.00023 0.00061 1.91291 A16 1.89694 0.00008 0.00055 -0.00374 -0.00318 1.89376 A17 1.90999 -0.00002 0.00023 0.00003 0.00021 1.91020 A18 1.94467 0.00012 0.00170 0.00490 0.00658 1.95125 A19 1.87812 0.00000 -0.00106 -0.00459 -0.00564 1.87248 A20 1.91152 -0.00004 -0.00094 -0.00436 -0.00528 1.90624 A21 1.92122 -0.00013 -0.00057 0.00728 0.00668 1.92790 A22 2.18284 -0.00057 0.00004 0.01216 0.01220 2.19505 A23 2.01093 0.00066 0.00042 -0.01214 -0.01173 1.99920 A24 2.08925 -0.00009 -0.00045 -0.00006 -0.00051 2.08874 A25 2.12835 -0.00017 -0.00017 0.00381 0.00353 2.13188 A26 2.12777 -0.00021 0.00024 0.00655 0.00668 2.13445 A27 2.02706 0.00038 -0.00007 -0.01036 -0.01054 2.01652 D1 -2.21461 -0.00006 -0.00323 -0.45755 -0.45960 -2.67421 D2 -0.15780 -0.00005 -0.00389 -0.45743 -0.46015 -0.61794 D3 1.96462 -0.00009 -0.00392 -0.45866 -0.46141 1.50321 D4 1.01592 -0.00010 -0.00368 -0.16948 -0.17433 0.84159 D5 3.07274 -0.00009 -0.00434 -0.16936 -0.17487 2.89786 D6 -1.08803 -0.00013 -0.00437 -0.17059 -0.17614 -1.26417 D7 1.00633 -0.00003 -0.00070 0.00784 0.00714 1.01347 D8 -1.04376 0.00009 0.00071 0.00797 0.00868 -1.03508 D9 3.11832 0.00005 0.00028 0.00910 0.00938 3.12770 D10 -1.11481 -0.00001 -0.00002 0.00827 0.00825 -1.10656 D11 3.11829 0.00010 0.00139 0.00840 0.00979 3.12807 D12 0.99718 0.00006 0.00096 0.00953 0.01049 1.00767 D13 3.14092 -0.00015 -0.00183 0.01104 0.00921 -3.13306 D14 1.09083 -0.00004 -0.00042 0.01117 0.01075 1.10158 D15 -1.03028 -0.00007 -0.00085 0.01230 0.01145 -1.01882 D16 1.00398 -0.00001 0.00043 0.00183 0.00226 1.00625 D17 -1.04253 -0.00004 0.00125 0.00946 0.01071 -1.03182 D18 3.11187 0.00006 0.00070 -0.00298 -0.00229 3.10958 D19 3.12144 -0.00002 0.00064 0.00112 0.00176 3.12320 D20 1.07492 -0.00005 0.00146 0.00876 0.01021 1.08514 D21 -1.05386 0.00005 0.00090 -0.00368 -0.00279 -1.05665 D22 -1.11324 -0.00001 0.00032 0.00166 0.00198 -1.11125 D23 3.12343 -0.00004 0.00114 0.00929 0.01043 3.13387 D24 0.99465 0.00007 0.00058 -0.00315 -0.00257 0.99208 D25 2.00671 -0.00004 0.00748 0.01003 0.01753 2.02424 D26 -1.11569 -0.00004 0.00709 0.01258 0.01969 -1.09600 D27 -2.17716 0.00010 0.00864 0.00560 0.01425 -2.16291 D28 0.98363 0.00010 0.00825 0.00815 0.01641 1.00003 D29 -0.11557 0.00000 0.00645 0.00171 0.00814 -0.10743 D30 3.04522 0.00000 0.00606 0.00426 0.01030 3.05551 D31 -3.12492 0.00001 0.00134 0.00573 0.00707 -3.11785 D32 0.01695 0.00011 -0.00370 -0.01836 -0.02206 -0.00510 D33 -0.00332 0.00002 0.00175 0.00296 0.00471 0.00139 D34 3.13855 0.00012 -0.00328 -0.02113 -0.02442 3.11413 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.634286 0.001800 NO RMS Displacement 0.092740 0.001200 NO Predicted change in Energy=-4.022137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.828341 -0.195124 0.177699 2 1 0 -3.731805 -1.129947 -0.341404 3 1 0 -4.803590 0.048413 0.559599 4 6 0 -2.827738 0.902223 -0.037692 5 1 0 -2.779367 1.536014 0.844131 6 1 0 -1.835584 0.485971 -0.185303 7 6 0 -3.186264 1.789162 -1.260751 8 1 0 -4.173130 2.217866 -1.120282 9 1 0 -3.224946 1.171325 -2.153720 10 6 0 -2.161733 2.926676 -1.461869 11 1 0 -1.173629 2.484572 -1.582823 12 1 0 -2.130788 3.547524 -0.570451 13 6 0 -2.482409 3.758963 -2.670577 14 6 0 -2.810072 5.031211 -2.661944 15 1 0 -2.447607 3.222742 -3.605983 16 1 0 -3.049247 5.565779 -3.562040 17 1 0 -2.881997 5.599844 -1.752011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073630 0.000000 3 H 1.075300 1.830044 0.000000 4 C 1.500590 2.244837 2.233773 0.000000 5 H 2.131037 3.069199 2.528121 1.087034 0.000000 6 H 2.136994 2.496240 3.091181 1.086013 1.747298 7 C 2.533533 3.108699 2.993263 1.552763 2.158744 8 H 2.761549 3.465439 2.815316 2.170944 2.503281 9 H 2.768895 2.972751 3.333939 2.169739 3.052647 10 C 3.900179 4.491855 4.398879 2.563251 2.762798 11 H 4.162655 4.598928 4.868414 2.761763 3.060762 12 H 4.177180 4.949188 4.545841 2.786969 2.543201 13 C 5.055592 5.557651 5.439678 3.900295 4.169276 14 C 6.034486 6.647885 6.259451 4.892398 4.950749 15 H 5.282469 5.590398 5.742743 4.273407 4.770601 16 H 6.912354 7.461309 7.106825 5.849688 5.977139 17 H 6.180695 6.928353 6.313037 5.000948 4.823401 6 7 8 9 10 6 H 0.000000 7 C 2.163153 0.000000 8 H 3.055776 1.085091 0.000000 9 H 2.504936 1.086560 1.749942 0.000000 10 C 2.773632 1.544038 2.159818 2.165719 0.000000 11 H 2.526985 2.153608 3.046651 2.501688 1.089236 12 H 3.099773 2.163882 2.498293 3.057818 1.086755 13 C 4.160222 2.522527 2.763500 2.741236 1.502169 14 C 5.267123 3.551865 3.485622 3.915244 2.507906 15 H 4.423295 2.846205 3.188403 2.630900 2.183255 16 H 6.219307 4.424652 4.293463 4.617950 3.487587 17 H 5.449885 3.854246 3.674763 4.459906 2.783665 11 12 13 14 15 11 H 0.000000 12 H 1.752403 0.000000 13 C 2.126073 2.139830 0.000000 14 C 3.213692 2.652752 1.313793 0.000000 15 H 2.502218 3.069253 1.078763 2.071992 0.000000 16 H 4.114496 3.723778 2.092987 1.073844 2.419447 17 H 3.556974 2.484434 2.095775 1.075404 3.045738 16 17 16 H 0.000000 17 H 1.818059 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.047852 -0.418024 -0.126919 2 1 0 -3.549606 -0.662591 0.790202 3 1 0 -3.203081 -1.084259 -0.956560 4 6 0 -1.847453 0.482409 -0.121358 5 1 0 -1.761499 0.988943 -1.079313 6 1 0 -1.955353 1.252127 0.637138 7 6 0 -0.531336 -0.298715 0.140856 8 1 0 -0.408405 -1.065716 -0.616786 9 1 0 -0.596517 -0.800090 1.102619 10 6 0 0.699456 0.633461 0.125007 11 1 0 0.555408 1.409031 0.876123 12 1 0 0.766674 1.127586 -0.840580 13 6 0 1.968570 -0.113196 0.422265 14 6 0 2.978490 -0.270164 -0.403249 15 1 0 2.006136 -0.560390 1.403252 16 1 0 3.851896 -0.835179 -0.136678 17 1 0 2.975094 0.135909 -1.399034 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5880618 1.2989932 1.2756801 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.6713709946 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998027 -0.062787 -0.000755 0.000080 Ang= -7.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7663 S= 0.5081 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439119. 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(UHF) = -232.250793680 A.U. after 20 cycles NFock= 20 Conv=0.70D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.5000 = 0.7662 S= 0.5081 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7662, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004707048 -0.001871770 -0.001319723 2 1 0.001443409 -0.000712645 -0.000063829 3 1 0.000504791 0.000178703 0.001263190 4 6 0.003256450 0.002939262 0.000515799 5 1 -0.000414063 -0.000064585 -0.000519756 6 1 -0.000718201 -0.000291154 -0.000400197 7 6 -0.000910581 -0.000897240 -0.000020157 8 1 0.000480125 -0.000074404 0.000142429 9 1 0.000253092 0.000196126 0.000746067 10 6 0.003419537 -0.000434511 0.004293315 11 1 -0.001003658 0.000463674 0.000248199 12 1 -0.000547782 -0.000193417 -0.001216590 13 6 -0.000173932 -0.003361883 -0.004765682 14 6 -0.003622785 0.004364132 0.001147152 15 1 0.000276023 0.001630921 0.000144015 16 1 0.000801726 -0.000924011 -0.000500356 17 1 0.001662895 -0.000947200 0.000306124 ------------------------------------------------------------------- Cartesian Forces: Max 0.004765682 RMS 0.001795157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003599643 RMS 0.000947746 Search for a local minimum. Step number 14 out of a maximum of 87 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 13 14 DE= 1.05D-04 DEPred=-4.02D-05 R=-2.61D+00 Trust test=-2.61D+00 RLast= 8.57D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00205 0.00238 0.00239 0.01881 Eigenvalues --- 0.02777 0.03011 0.03556 0.03928 0.04632 Eigenvalues --- 0.04728 0.05186 0.05437 0.06384 0.08116 Eigenvalues --- 0.08811 0.09617 0.12084 0.12954 0.13087 Eigenvalues --- 0.14969 0.15994 0.16064 0.16245 0.17831 Eigenvalues --- 0.21146 0.21876 0.24921 0.25535 0.27287 Eigenvalues --- 0.28246 0.34058 0.36435 0.37227 0.37230 Eigenvalues --- 0.37231 0.37233 0.37244 0.37265 0.37291 Eigenvalues --- 0.37344 0.37384 0.39052 0.53719 2.13191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.76633052D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.09883 -1.56016 3.15518 -6.57461 5.88077 Iteration 1 RMS(Cart)= 0.05643333 RMS(Int)= 0.07574217 Iteration 2 RMS(Cart)= 0.03803721 RMS(Int)= 0.03609857 Iteration 3 RMS(Cart)= 0.03279042 RMS(Int)= 0.00275308 Iteration 4 RMS(Cart)= 0.00262489 RMS(Int)= 0.00030745 Iteration 5 RMS(Cart)= 0.00000621 RMS(Int)= 0.00030741 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 0.00078 -0.00180 0.00029 -0.00151 2.02736 R2 2.03202 0.00003 -0.00201 0.00020 -0.00180 2.03022 R3 2.83570 0.00358 0.01408 -0.00030 0.01379 2.84949 R4 2.05420 -0.00048 0.00271 0.00004 0.00275 2.05695 R5 2.05227 -0.00049 -0.00269 0.00012 -0.00257 2.04969 R6 2.93430 -0.00066 -0.00831 -0.00009 -0.00840 2.92589 R7 2.05052 -0.00045 -0.00072 0.00002 -0.00069 2.04983 R8 2.05330 -0.00073 -0.00260 0.00002 -0.00258 2.05072 R9 2.91781 0.00102 0.00342 0.00000 0.00343 2.92123 R10 2.05836 -0.00113 -0.00395 0.00003 -0.00393 2.05443 R11 2.05367 -0.00112 -0.00340 0.00002 -0.00338 2.05029 R12 2.83869 0.00360 0.01349 0.00004 0.01353 2.85222 R13 2.48271 0.00271 0.00487 -0.00002 0.00485 2.48756 R14 2.03857 -0.00093 -0.00347 0.00003 -0.00344 2.03513 R15 2.02927 -0.00022 -0.00083 0.00001 -0.00082 2.02845 R16 2.03222 -0.00035 -0.00144 0.00003 -0.00141 2.03081 A1 2.03809 0.00105 0.02920 -0.00022 0.03054 2.06863 A2 2.10293 -0.00102 0.01777 -0.00028 0.01904 2.12198 A3 2.08302 0.00028 0.00729 0.00070 0.00954 2.09257 A4 1.91729 0.00015 0.00140 0.00019 0.00160 1.91888 A5 1.92666 -0.00026 -0.00586 0.00003 -0.00582 1.92084 A6 1.95714 -0.00005 -0.00084 -0.00021 -0.00105 1.95609 A7 1.86824 0.00034 0.00204 -0.00012 0.00192 1.87016 A8 1.89253 -0.00006 -0.00128 0.00020 -0.00108 1.89144 A9 1.89950 -0.00009 0.00477 -0.00009 0.00468 1.90418 A10 1.91102 -0.00034 -0.00012 -0.00003 -0.00015 1.91088 A11 1.90790 -0.00054 -0.00331 -0.00004 -0.00335 1.90455 A12 1.95002 0.00116 0.00625 -0.00004 0.00621 1.95623 A13 1.87409 0.00032 0.00153 -0.00003 0.00150 1.87559 A14 1.90633 -0.00037 -0.00430 0.00013 -0.00417 1.90215 A15 1.91291 -0.00026 -0.00023 0.00001 -0.00022 1.91269 A16 1.89376 0.00026 0.00502 0.00001 0.00503 1.89879 A17 1.91020 0.00027 0.00009 -0.00004 0.00005 1.91026 A18 1.95125 -0.00072 -0.00598 0.00011 -0.00586 1.94539 A19 1.87248 0.00005 0.00578 -0.00014 0.00564 1.87813 A20 1.90624 0.00044 0.00539 -0.00002 0.00537 1.91161 A21 1.92790 -0.00025 -0.00964 0.00007 -0.00957 1.91834 A22 2.19505 -0.00256 -0.01592 0.00013 -0.01579 2.17926 A23 1.99920 0.00252 0.01597 -0.00006 0.01591 2.01511 A24 2.08874 0.00004 -0.00001 -0.00007 -0.00008 2.08866 A25 2.13188 -0.00064 -0.00494 0.00003 -0.00490 2.12699 A26 2.13445 -0.00103 -0.00843 0.00012 -0.00830 2.12616 A27 2.01652 0.00171 0.01366 -0.00015 0.01352 2.03004 D1 -2.67421 0.00036 0.58333 -0.00181 0.58152 -2.09269 D2 -0.61794 0.00071 0.58315 -0.00182 0.58133 -0.03662 D3 1.50321 0.00037 0.58455 -0.00206 0.58249 2.08570 D4 0.84159 -0.00080 0.21577 -0.00238 0.21339 1.05498 D5 2.89786 -0.00045 0.21559 -0.00240 0.21320 3.11106 D6 -1.26417 -0.00079 0.21699 -0.00263 0.21436 -1.04981 D7 1.01347 0.00013 -0.01019 0.00057 -0.00963 1.00385 D8 -1.03508 0.00026 -0.01006 0.00064 -0.00942 -1.04450 D9 3.12770 0.00020 -0.01160 0.00068 -0.01092 3.11679 D10 -1.10656 0.00002 -0.01054 0.00032 -0.01022 -1.11678 D11 3.12807 0.00014 -0.01040 0.00039 -0.01001 3.11806 D12 1.00767 0.00008 -0.01195 0.00043 -0.01151 0.99616 D13 -3.13306 -0.00030 -0.01484 0.00040 -0.01444 3.13569 D14 1.10158 -0.00018 -0.01471 0.00048 -0.01423 1.08735 D15 -1.01882 -0.00024 -0.01625 0.00052 -0.01573 -1.03455 D16 1.00625 -0.00004 -0.00237 0.00010 -0.00228 1.00397 D17 -1.03182 -0.00039 -0.01221 0.00028 -0.01193 -1.04375 D18 3.10958 0.00023 0.00391 0.00015 0.00406 3.11363 D19 3.12320 0.00004 -0.00139 0.00012 -0.00127 3.12193 D20 1.08514 -0.00031 -0.01123 0.00030 -0.01092 1.07421 D21 -1.05665 0.00031 0.00489 0.00018 0.00507 -1.05159 D22 -1.11125 0.00006 -0.00217 0.00017 -0.00200 -1.11325 D23 3.13387 -0.00029 -0.01201 0.00035 -0.01166 3.12221 D24 0.99208 0.00032 0.00411 0.00022 0.00434 0.99641 D25 2.02424 -0.00005 -0.01185 0.00210 -0.00975 2.01448 D26 -1.09600 -0.00025 -0.01447 0.00203 -0.01244 -1.10844 D27 -2.16291 0.00010 -0.00581 0.00217 -0.00364 -2.16655 D28 1.00003 -0.00010 -0.00843 0.00210 -0.00633 0.99370 D29 -0.10743 0.00028 -0.00123 0.00204 0.00081 -0.10663 D30 3.05551 0.00009 -0.00385 0.00196 -0.00188 3.05363 D31 -3.11785 -0.00061 -0.00693 -0.00018 -0.00711 -3.12496 D32 -0.00510 0.00102 0.02388 -0.00023 0.02365 0.01855 D33 0.00139 -0.00038 -0.00405 -0.00010 -0.00415 -0.00276 D34 3.11413 0.00125 0.02676 -0.00015 0.02661 3.14074 Item Value Threshold Converged? Maximum Force 0.003600 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.811085 0.001800 NO RMS Displacement 0.116455 0.001200 NO Predicted change in Energy=-2.078001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865449 -0.192268 0.137711 2 1 0 -3.605703 -1.231984 0.087804 3 1 0 -4.886802 0.072201 0.340479 4 6 0 -2.837273 0.889700 -0.076574 5 1 0 -2.764740 1.514196 0.811996 6 1 0 -1.859992 0.447536 -0.237442 7 6 0 -3.188284 1.795434 -1.282278 8 1 0 -4.167652 2.236393 -1.130549 9 1 0 -3.240177 1.187970 -2.180021 10 6 0 -2.152943 2.926079 -1.480678 11 1 0 -1.169678 2.481401 -1.612451 12 1 0 -2.117107 3.543612 -0.589319 13 6 0 -2.487198 3.776398 -2.682054 14 6 0 -2.814237 5.050600 -2.634519 15 1 0 -2.462825 3.267291 -3.630749 16 1 0 -3.057902 5.606550 -3.519817 17 1 0 -2.850286 5.592106 -1.706961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072831 0.000000 3 H 1.074346 1.845523 0.000000 4 C 1.507886 2.262531 2.245619 0.000000 5 H 2.139682 2.961955 2.608606 1.088491 0.000000 6 H 2.138212 2.444193 3.104263 1.084651 1.748615 7 C 2.534932 3.349122 2.913388 1.548317 2.155102 8 H 2.756484 3.718844 2.713821 2.166645 2.502640 9 H 2.769099 3.336587 3.210799 2.162357 3.047069 10 C 3.908446 4.675482 4.351461 2.566448 2.761170 11 H 4.180761 4.755451 4.840990 2.770073 3.059028 12 H 4.188326 5.047844 4.537227 2.797283 2.549831 13 C 5.059740 5.831557 5.349288 3.904370 4.171687 14 C 6.023121 6.892628 6.158782 4.884333 4.938327 15 H 5.304452 5.947881 5.644016 4.292472 4.785654 16 H 6.903328 7.751165 6.991121 5.844080 5.966398 17 H 6.155677 7.096481 6.229668 4.977043 4.793935 6 7 8 9 10 6 H 0.000000 7 C 2.161683 0.000000 8 H 3.053349 1.084724 0.000000 9 H 2.495349 1.085196 1.749512 0.000000 10 C 2.788303 1.545850 2.158080 2.166145 0.000000 11 H 2.550253 2.157391 3.046326 2.506405 1.087158 12 H 3.126598 2.164195 2.491282 3.056251 1.084966 13 C 4.177420 2.524899 2.757301 2.742075 1.509329 14 C 5.276814 3.544655 3.466038 3.912532 2.506442 15 H 4.452972 2.864956 3.196903 2.651880 2.198923 16 H 6.230923 4.421333 4.277628 4.620836 3.487401 17 H 5.441211 3.835273 3.650824 4.446597 2.764995 11 12 13 14 15 11 H 0.000000 12 H 1.752916 0.000000 13 C 2.134696 2.137919 0.000000 14 C 3.217139 2.634359 1.316361 0.000000 15 H 2.522574 3.073463 1.076943 2.072717 0.000000 16 H 4.119465 3.705217 2.092129 1.073408 2.416310 17 H 3.536929 2.446018 2.092710 1.074659 3.042343 16 17 16 H 0.000000 17 H 1.824763 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.040182 -0.458795 -0.079044 2 1 0 -3.848621 -0.262908 0.598467 3 1 0 -3.092453 -1.333286 -0.700939 4 6 0 -1.844320 0.455492 -0.166859 5 1 0 -1.757097 0.856932 -1.174852 6 1 0 -1.970806 1.298778 0.503467 7 6 0 -0.525421 -0.276311 0.182794 8 1 0 -0.395654 -1.124832 -0.480379 9 1 0 -0.590116 -0.661261 1.195353 10 6 0 0.704656 0.651681 0.058722 11 1 0 0.562252 1.510842 0.709472 12 1 0 0.778390 1.019641 -0.959277 13 6 0 1.977402 -0.064474 0.439924 14 6 0 2.973633 -0.317529 -0.382446 15 1 0 2.034532 -0.393581 1.463756 16 1 0 3.852329 -0.844761 -0.062876 17 1 0 2.952639 -0.005949 -1.410731 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5746294 1.2970007 1.2714159 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4140795682 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998023 0.062849 0.000934 -0.000098 Ang= 7.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7667 S= 0.5083 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439037. 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(UHF) = -232.250887655 A.U. after 21 cycles NFock= 21 Conv=0.30D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7658, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085154 -0.000113229 0.000128184 2 1 -0.000073617 0.000093537 -0.000078401 3 1 0.000098711 0.000020472 -0.000010137 4 6 -0.000060665 -0.000089989 0.000003944 5 1 -0.000037828 0.000028922 -0.000037465 6 1 -0.000040086 0.000006603 0.000031817 7 6 0.000015756 0.000043410 -0.000046354 8 1 0.000007514 -0.000004027 -0.000001115 9 1 -0.000001352 0.000001825 0.000010182 10 6 0.000012131 0.000019635 -0.000008095 11 1 -0.000004136 0.000000589 -0.000000586 12 1 -0.000001874 0.000002368 -0.000003358 13 6 0.000004223 -0.000025355 0.000004519 14 6 -0.000022372 0.000016262 0.000006174 15 1 0.000004792 0.000002402 0.000003143 16 1 0.000004246 -0.000001198 -0.000001657 17 1 0.000009403 -0.000002224 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128184 RMS 0.000042461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104826 RMS 0.000028114 Search for a local minimum. Step number 15 out of a maximum of 87 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 6 7 8 9 10 11 12 13 14 15 DE= -9.40D-05 DEPred=-2.08D-04 R= 4.52D-01 Trust test= 4.52D-01 RLast= 1.08D+00 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00190 0.00239 0.00240 0.00900 Eigenvalues --- 0.01885 0.02842 0.03532 0.03994 0.04251 Eigenvalues --- 0.04702 0.04815 0.05353 0.06065 0.08191 Eigenvalues --- 0.08839 0.09648 0.12131 0.12864 0.13183 Eigenvalues --- 0.14990 0.15986 0.16203 0.17266 0.17671 Eigenvalues --- 0.20712 0.22523 0.23018 0.26230 0.28162 Eigenvalues --- 0.28829 0.33320 0.36468 0.37196 0.37228 Eigenvalues --- 0.37230 0.37233 0.37244 0.37262 0.37306 Eigenvalues --- 0.37417 0.38111 0.45492 0.53489 0.76512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.98834854D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15100 0.11110 -1.96656 2.08571 -0.38126 Iteration 1 RMS(Cart)= 0.00206339 RMS(Int)= 0.00027361 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00027352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02736 -0.00010 0.00005 0.00011 0.00017 2.02752 R2 2.03022 -0.00009 0.00002 0.00002 0.00004 2.03026 R3 2.84949 -0.00007 0.00002 -0.00024 -0.00021 2.84928 R4 2.05695 -0.00002 -0.00003 -0.00002 -0.00005 2.05690 R5 2.04969 -0.00004 0.00001 0.00007 0.00008 2.04977 R6 2.92589 0.00005 0.00003 -0.00004 -0.00001 2.92588 R7 2.04983 -0.00001 -0.00001 0.00001 0.00000 2.04983 R8 2.05072 -0.00001 -0.00001 0.00003 0.00002 2.05074 R9 2.92123 0.00001 0.00002 -0.00002 0.00001 2.92124 R10 2.05443 0.00000 -0.00003 0.00008 0.00005 2.05448 R11 2.05029 0.00000 -0.00002 0.00005 0.00004 2.05033 R12 2.85222 -0.00001 0.00009 -0.00033 -0.00023 2.85199 R13 2.48756 0.00001 0.00003 -0.00008 -0.00005 2.48751 R14 2.03513 0.00000 -0.00002 0.00007 0.00006 2.03518 R15 2.02845 0.00000 -0.00001 0.00002 0.00001 2.02846 R16 2.03081 0.00000 0.00000 0.00003 0.00002 2.03083 A1 2.06863 0.00001 -0.00143 -0.00032 -0.00037 2.06826 A2 2.12198 0.00007 -0.00149 -0.00018 -0.00028 2.12170 A3 2.09257 -0.00008 -0.00124 0.00051 0.00066 2.09322 A4 1.91888 -0.00001 0.00003 0.00016 0.00019 1.91908 A5 1.92084 -0.00003 -0.00004 -0.00010 -0.00014 1.92070 A6 1.95609 0.00008 -0.00004 -0.00012 -0.00017 1.95592 A7 1.87016 0.00002 0.00006 -0.00012 -0.00007 1.87010 A8 1.89144 -0.00004 0.00005 0.00014 0.00019 1.89163 A9 1.90418 -0.00001 -0.00005 0.00005 0.00000 1.90418 A10 1.91088 0.00000 -0.00001 0.00012 0.00011 1.91099 A11 1.90455 -0.00001 -0.00003 0.00001 -0.00002 1.90453 A12 1.95623 0.00001 0.00002 -0.00003 -0.00002 1.95622 A13 1.87559 0.00000 0.00001 -0.00003 -0.00003 1.87557 A14 1.90215 -0.00001 0.00002 -0.00004 -0.00002 1.90213 A15 1.91269 0.00000 -0.00001 -0.00002 -0.00002 1.91267 A16 1.89879 0.00000 0.00004 -0.00015 -0.00011 1.89868 A17 1.91026 0.00000 0.00000 0.00002 0.00002 1.91028 A18 1.94539 -0.00001 0.00000 0.00000 0.00000 1.94539 A19 1.87813 0.00000 0.00001 -0.00005 -0.00004 1.87809 A20 1.91161 0.00000 0.00000 -0.00004 -0.00004 1.91157 A21 1.91834 0.00000 -0.00006 0.00021 0.00015 1.91849 A22 2.17926 -0.00001 -0.00009 0.00032 0.00023 2.17949 A23 2.01511 0.00000 0.00009 -0.00032 -0.00024 2.01488 A24 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 A25 2.12699 0.00000 -0.00004 0.00009 0.00006 2.12705 A26 2.12616 0.00000 -0.00004 0.00017 0.00014 2.12629 A27 2.03004 0.00000 0.00005 -0.00026 -0.00020 2.02984 D1 -2.09269 -0.00006 -0.00266 -0.00347 -0.00613 -2.09882 D2 -0.03662 -0.00006 -0.00260 -0.00358 -0.00618 -0.04280 D3 2.08570 -0.00004 -0.00271 -0.00368 -0.00639 2.07931 D4 1.05498 -0.00001 -0.00180 -0.00605 -0.00784 1.04714 D5 3.11106 -0.00001 -0.00173 -0.00616 -0.00789 3.10317 D6 -1.04981 0.00000 -0.00184 -0.00626 -0.00810 -1.05791 D7 1.00385 0.00000 0.00018 -0.00006 0.00012 1.00396 D8 -1.04450 0.00000 0.00019 -0.00009 0.00010 -1.04440 D9 3.11679 0.00000 0.00021 -0.00005 0.00015 3.11694 D10 -1.11678 -0.00001 0.00014 -0.00028 -0.00014 -1.11692 D11 3.11806 0.00000 0.00015 -0.00031 -0.00016 3.11790 D12 0.99616 -0.00001 0.00017 -0.00028 -0.00011 0.99605 D13 3.13569 0.00000 0.00007 -0.00024 -0.00017 3.13552 D14 1.08735 0.00001 0.00009 -0.00027 -0.00018 1.08716 D15 -1.03455 0.00000 0.00010 -0.00023 -0.00013 -1.03469 D16 1.00397 0.00000 0.00002 -0.00007 -0.00005 1.00392 D17 -1.04375 0.00000 -0.00003 0.00007 0.00004 -1.04371 D18 3.11363 0.00000 0.00005 -0.00021 -0.00017 3.11347 D19 3.12193 0.00000 0.00003 0.00003 0.00006 3.12199 D20 1.07421 0.00000 -0.00001 0.00016 0.00015 1.07436 D21 -1.05159 0.00000 0.00006 -0.00012 -0.00006 -1.05164 D22 -1.11325 0.00000 0.00004 -0.00004 0.00000 -1.11325 D23 3.12221 0.00000 0.00000 0.00009 0.00009 3.12230 D24 0.99641 0.00000 0.00007 -0.00019 -0.00012 0.99630 D25 2.01448 0.00000 0.00065 -0.00121 -0.00056 2.01392 D26 -1.10844 0.00000 0.00100 -0.00160 -0.00060 -1.10905 D27 -2.16655 0.00000 0.00071 -0.00142 -0.00072 -2.16727 D28 0.99370 0.00000 0.00105 -0.00181 -0.00076 0.99294 D29 -0.10663 0.00000 0.00069 -0.00139 -0.00070 -0.10733 D30 3.05363 0.00000 0.00103 -0.00177 -0.00074 3.05289 D31 -3.12496 0.00000 -0.00001 0.00017 0.00015 -3.12481 D32 0.01855 0.00001 0.00046 -0.00078 -0.00032 0.01823 D33 -0.00276 0.00000 -0.00038 0.00057 0.00019 -0.00257 D34 3.14074 0.00001 0.00010 -0.00038 -0.00028 3.14047 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012424 0.001800 NO RMS Displacement 0.002064 0.001200 NO Predicted change in Energy=-5.793320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865686 -0.192035 0.137280 2 1 0 -3.606763 -1.231755 0.081615 3 1 0 -4.885824 0.071739 0.347053 4 6 0 -2.837529 0.889906 -0.076442 5 1 0 -2.765076 1.514268 0.812195 6 1 0 -1.860220 0.447627 -0.237119 7 6 0 -3.188252 1.795589 -1.282259 8 1 0 -4.167670 2.236567 -1.130909 9 1 0 -3.239855 1.188078 -2.180002 10 6 0 -2.152863 2.926239 -1.480419 11 1 0 -1.169575 2.481451 -1.611867 12 1 0 -2.117215 3.543798 -0.589045 13 6 0 -2.486651 3.776318 -2.681940 14 6 0 -2.814350 5.050342 -2.634949 15 1 0 -2.461265 3.266991 -3.630525 16 1 0 -3.057763 5.605991 -3.520514 17 1 0 -2.851691 5.592099 -1.707575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072920 0.000000 3 H 1.074366 1.845413 0.000000 4 C 1.507774 2.262332 2.245943 0.000000 5 H 2.139702 2.963584 2.606688 1.088464 0.000000 6 H 2.138045 2.443834 3.104325 1.084694 1.748585 7 C 2.534691 3.346658 2.916860 1.548310 2.155216 8 H 2.756375 3.716730 2.717830 2.166719 2.502926 9 H 2.768785 3.332435 3.215810 2.162345 3.047139 10 C 3.908241 4.673616 4.353952 2.566431 2.761257 11 H 4.180437 4.753489 4.842993 2.769948 3.058944 12 H 4.188216 5.047221 4.538356 2.797277 2.549939 13 C 5.059404 5.828609 5.353013 3.904243 4.171735 14 C 6.022714 6.890021 6.161967 4.884233 4.938527 15 H 5.304113 5.943977 5.648827 4.292274 4.785613 16 H 6.902847 7.747999 6.994843 5.843936 5.966592 17 H 6.155314 7.094809 6.231659 4.977089 4.794314 6 7 8 9 10 6 H 0.000000 7 C 2.161710 0.000000 8 H 3.053439 1.084724 0.000000 9 H 2.495287 1.085207 1.749504 0.000000 10 C 2.788360 1.545854 2.158066 2.166142 0.000000 11 H 2.550169 2.157337 3.046286 2.506322 1.087185 12 H 3.126688 2.164232 2.491352 3.056285 1.084987 13 C 4.177290 2.524805 2.757237 2.741942 1.509206 14 C 5.276831 3.544431 3.465681 3.912175 2.506456 15 H 4.452558 2.864941 3.197134 2.651810 2.198677 16 H 6.230851 4.421082 4.277280 4.620398 3.487392 17 H 5.441586 3.835056 3.650197 4.446263 2.765279 11 12 13 14 15 11 H 0.000000 12 H 1.752931 0.000000 13 C 2.134579 2.137933 0.000000 14 C 3.217326 2.634653 1.316333 0.000000 15 H 2.522007 3.073368 1.076973 2.072723 0.000000 16 H 4.119580 3.705506 2.092146 1.073415 2.416367 17 H 3.537627 2.446651 2.092774 1.074671 3.042415 16 17 16 H 0.000000 17 H 1.824666 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.039901 -0.458995 -0.078382 2 1 0 -3.845487 -0.265426 0.603321 3 1 0 -3.096227 -1.330281 -0.704442 4 6 0 -1.844294 0.455333 -0.167315 5 1 0 -1.757280 0.856056 -1.175583 6 1 0 -1.970859 1.299155 0.502392 7 6 0 -0.525356 -0.276107 0.182920 8 1 0 -0.395499 -1.125250 -0.479439 9 1 0 -0.589992 -0.660125 1.195850 10 6 0 0.704667 0.651846 0.057974 11 1 0 0.562117 1.511575 0.707986 12 1 0 0.778331 1.018969 -0.960353 13 6 0 1.977341 -0.063771 0.439935 14 6 0 2.973507 -0.318246 -0.382032 15 1 0 2.034454 -0.391236 1.464325 16 1 0 3.852114 -0.845199 -0.061736 17 1 0 2.952544 -0.008600 -1.410913 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5716191 1.2970902 1.2715418 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4173045523 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000406 -0.000021 0.000014 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 Keep R1 and R2 ints in memory in canonical form, NReq=9439051. 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(UHF) = -232.250888472 A.U. after 17 cycles NFock= 17 Conv=0.24D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7658, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063456 -0.000278832 0.000224293 2 1 -0.000089606 0.000147120 -0.000096945 3 1 0.000127436 0.000068241 -0.000046659 4 6 -0.000022982 -0.000085805 0.000006336 5 1 -0.000061498 0.000032894 -0.000047669 6 1 -0.000064101 0.000027990 0.000015122 7 6 0.000019397 0.000083255 -0.000073888 8 1 0.000010274 -0.000014438 0.000008917 9 1 -0.000000911 0.000005362 0.000018135 10 6 0.000052248 -0.000006862 0.000053547 11 1 -0.000014411 0.000013448 0.000004458 12 1 -0.000010080 -0.000001431 -0.000015816 13 6 0.000016828 -0.000054253 -0.000073959 14 6 -0.000075237 0.000068728 0.000022017 15 1 -0.000000853 0.000027044 0.000008383 16 1 0.000016925 -0.000013741 -0.000009225 17 1 0.000033115 -0.000018721 0.000002954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278832 RMS 0.000070949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159162 RMS 0.000042563 Search for a local minimum. Step number 16 out of a maximum of 87 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 6 7 8 9 10 11 12 13 15 16 DE= -8.17D-07 DEPred=-5.79D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.76D-02 DXMaxT set to 7.14D-01 ITU= 0 0 -1 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00221 0.00239 0.00240 0.00567 Eigenvalues --- 0.01959 0.02840 0.03535 0.04037 0.04765 Eigenvalues --- 0.04768 0.04820 0.05429 0.06028 0.08285 Eigenvalues --- 0.09060 0.09895 0.12159 0.12952 0.13251 Eigenvalues --- 0.15391 0.15997 0.16191 0.17341 0.18484 Eigenvalues --- 0.21576 0.22623 0.23477 0.26634 0.28475 Eigenvalues --- 0.28907 0.33387 0.36721 0.37228 0.37230 Eigenvalues --- 0.37233 0.37241 0.37258 0.37285 0.37329 Eigenvalues --- 0.37400 0.37989 0.50054 0.55751 0.89631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.64692163D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47614 -0.51979 0.12031 -2.27821 2.20155 Iteration 1 RMS(Cart)= 0.00063449 RMS(Int)= 0.00026911 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00026911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02752 -0.00016 0.00005 -0.00011 -0.00005 2.02747 R2 2.03026 -0.00011 -0.00002 -0.00002 -0.00004 2.03021 R3 2.84928 -0.00001 0.00014 -0.00012 0.00002 2.84930 R4 2.05690 -0.00002 -0.00003 0.00002 -0.00001 2.05689 R5 2.04977 -0.00007 -0.00001 -0.00003 -0.00004 2.04974 R6 2.92588 0.00008 -0.00007 0.00007 -0.00001 2.92587 R7 2.04983 -0.00001 -0.00002 0.00001 -0.00002 2.04982 R8 2.05074 -0.00002 -0.00003 0.00000 -0.00003 2.05071 R9 2.92124 0.00002 0.00008 -0.00001 0.00006 2.92130 R10 2.05448 -0.00002 -0.00006 0.00001 -0.00005 2.05443 R11 2.05033 -0.00001 -0.00005 0.00001 -0.00004 2.05029 R12 2.85199 0.00005 0.00012 0.00004 0.00016 2.85215 R13 2.48751 0.00004 0.00007 -0.00002 0.00005 2.48756 R14 2.03518 -0.00002 -0.00004 0.00000 -0.00004 2.03514 R15 2.02846 0.00000 -0.00001 0.00000 -0.00001 2.02845 R16 2.03083 -0.00001 -0.00002 0.00000 -0.00002 2.03082 A1 2.06826 0.00005 -0.00139 0.00006 0.00003 2.06829 A2 2.12170 0.00011 -0.00153 0.00024 0.00007 2.12177 A3 2.09322 -0.00015 -0.00116 -0.00030 -0.00010 2.09313 A4 1.91908 -0.00003 0.00010 -0.00007 0.00003 1.91910 A5 1.92070 -0.00003 -0.00019 0.00025 0.00006 1.92076 A6 1.95592 0.00012 -0.00009 0.00008 -0.00001 1.95591 A7 1.87010 0.00004 0.00008 0.00000 0.00008 1.87017 A8 1.89163 -0.00007 0.00008 -0.00017 -0.00009 1.89155 A9 1.90418 -0.00004 0.00003 -0.00010 -0.00007 1.90411 A10 1.91099 -0.00002 0.00005 -0.00008 -0.00003 1.91095 A11 1.90453 -0.00001 -0.00007 0.00003 -0.00004 1.90449 A12 1.95622 0.00002 0.00010 -0.00005 0.00005 1.95626 A13 1.87557 0.00000 0.00002 0.00001 0.00003 1.87560 A14 1.90213 0.00000 -0.00008 0.00008 0.00000 1.90213 A15 1.91267 0.00000 -0.00002 0.00001 -0.00001 1.91266 A16 1.89868 0.00001 0.00005 0.00001 0.00006 1.89875 A17 1.91028 0.00000 0.00002 -0.00005 -0.00003 1.91025 A18 1.94539 -0.00001 -0.00012 0.00003 -0.00009 1.94530 A19 1.87809 0.00000 0.00011 -0.00005 0.00006 1.87815 A20 1.91157 0.00000 0.00007 0.00002 0.00009 1.91166 A21 1.91849 0.00000 -0.00012 0.00003 -0.00008 1.91840 A22 2.17949 -0.00004 -0.00020 0.00002 -0.00018 2.17932 A23 2.01488 0.00004 0.00019 0.00000 0.00019 2.01506 A24 2.08867 0.00000 0.00001 -0.00002 -0.00001 2.08866 A25 2.12705 -0.00001 -0.00009 0.00003 -0.00005 2.12700 A26 2.12629 -0.00002 -0.00011 -0.00001 -0.00010 2.12619 A27 2.02984 0.00003 0.00015 -0.00002 0.00015 2.02999 D1 -2.09882 -0.00008 0.00228 -0.00037 0.00191 -2.09692 D2 -0.04280 -0.00007 0.00232 -0.00026 0.00205 -0.04074 D3 2.07931 -0.00005 0.00217 -0.00017 0.00200 2.08131 D4 1.04714 0.00000 -0.00226 -0.00126 -0.00352 1.04362 D5 3.10317 0.00001 -0.00222 -0.00115 -0.00337 3.09980 D6 -1.05791 0.00002 -0.00236 -0.00106 -0.00342 -1.06133 D7 1.00396 -0.00001 -0.00002 -0.00001 -0.00003 1.00393 D8 -1.04440 0.00000 -0.00004 0.00000 -0.00003 -1.04443 D9 3.11694 -0.00001 -0.00003 0.00001 -0.00003 3.11691 D10 -1.11692 -0.00001 -0.00014 0.00014 0.00000 -1.11693 D11 3.11790 0.00000 -0.00015 0.00015 0.00000 3.11790 D12 0.99605 0.00000 -0.00015 0.00015 0.00000 0.99605 D13 3.13552 0.00000 -0.00030 0.00029 -0.00001 3.13551 D14 1.08716 0.00001 -0.00031 0.00030 -0.00001 1.08715 D15 -1.03469 0.00001 -0.00030 0.00030 0.00000 -1.03469 D16 1.00392 0.00000 -0.00008 -0.00002 -0.00010 1.00382 D17 -1.04371 0.00000 -0.00025 0.00006 -0.00019 -1.04390 D18 3.11347 0.00001 -0.00004 0.00003 0.00000 3.11346 D19 3.12199 0.00000 -0.00001 -0.00010 -0.00011 3.12188 D20 1.07436 -0.00001 -0.00018 -0.00002 -0.00020 1.07416 D21 -1.05164 0.00000 0.00003 -0.00005 -0.00001 -1.05166 D22 -1.11325 0.00000 -0.00004 -0.00003 -0.00008 -1.11333 D23 3.12230 0.00000 -0.00021 0.00005 -0.00017 3.12213 D24 0.99630 0.00001 0.00000 0.00002 0.00002 0.99632 D25 2.01392 0.00000 -0.00055 0.00065 0.00009 2.01402 D26 -1.10905 0.00000 -0.00037 0.00036 -0.00002 -1.10907 D27 -2.16727 0.00000 -0.00053 0.00070 0.00018 -2.16710 D28 0.99294 0.00000 -0.00034 0.00041 0.00006 0.99301 D29 -0.10733 0.00000 -0.00043 0.00068 0.00025 -0.10707 D30 3.05289 0.00000 -0.00025 0.00038 0.00014 3.05303 D31 -3.12481 -0.00001 -0.00011 -0.00003 -0.00014 -3.12495 D32 0.01823 0.00002 0.00065 -0.00044 0.00021 0.01844 D33 -0.00257 -0.00001 -0.00030 0.00027 -0.00002 -0.00259 D34 3.14047 0.00002 0.00046 -0.00014 0.00033 3.14079 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003959 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-6.099393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865956 -0.192260 0.136493 2 1 0 -3.606701 -1.231959 0.082581 3 1 0 -4.885460 0.071562 0.349148 4 6 0 -2.837764 0.889740 -0.076844 5 1 0 -2.765601 1.514074 0.811830 6 1 0 -1.860402 0.447574 -0.237382 7 6 0 -3.188218 1.795542 -1.282644 8 1 0 -4.167698 2.236423 -1.131473 9 1 0 -3.239538 1.188109 -2.180437 10 6 0 -2.152853 2.926317 -1.480464 11 1 0 -1.169479 2.481697 -1.611623 12 1 0 -2.117624 3.543882 -0.589103 13 6 0 -2.486558 3.776443 -2.682082 14 6 0 -2.814323 5.050468 -2.634881 15 1 0 -2.460967 3.267340 -3.630755 16 1 0 -3.057556 5.606259 -3.520401 17 1 0 -2.851551 5.592004 -1.707385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072891 0.000000 3 H 1.074343 1.845386 0.000000 4 C 1.507785 2.262363 2.245873 0.000000 5 H 2.139729 2.963098 2.605517 1.088459 0.000000 6 H 2.138087 2.443925 3.104252 1.084675 1.748615 7 C 2.534686 3.347347 2.918130 1.548305 2.155145 8 H 2.756318 3.717301 2.719200 2.166685 2.502817 9 H 2.768751 3.333586 3.217847 2.162302 3.047052 10 C 3.908298 4.674189 4.354796 2.566495 2.761250 11 H 4.180544 4.754116 4.843748 2.770027 3.058925 12 H 4.188306 5.047491 4.538528 2.797406 2.550020 13 C 5.059417 5.829423 5.354365 3.904313 4.171761 14 C 6.022678 6.890672 6.163079 4.884236 4.938448 15 H 5.304242 5.945188 5.650734 4.292463 4.785739 16 H 6.902840 7.748824 6.996250 5.843967 5.966526 17 H 6.155210 7.095118 6.232286 4.976961 4.794094 6 7 8 9 10 6 H 0.000000 7 C 2.161640 0.000000 8 H 3.053358 1.084716 0.000000 9 H 2.495169 1.085191 1.749505 0.000000 10 C 2.788359 1.545887 2.158089 2.166151 0.000000 11 H 2.550210 2.157393 3.046313 2.506404 1.087159 12 H 3.126818 2.164223 2.491268 3.056255 1.084966 13 C 4.177319 2.524821 2.757223 2.741914 1.509291 14 C 5.276799 3.544417 3.465647 3.912179 2.506440 15 H 4.452723 2.865084 3.197206 2.651942 2.198859 16 H 6.230845 4.421108 4.277287 4.620462 3.487394 17 H 5.441364 3.834954 3.650183 4.446189 2.765061 11 12 13 14 15 11 H 0.000000 12 H 1.752930 0.000000 13 C 2.134700 2.137933 0.000000 14 C 3.217321 2.634464 1.316358 0.000000 15 H 2.522314 3.073435 1.076950 2.072720 0.000000 16 H 4.119606 3.705317 2.092139 1.073411 2.416327 17 H 3.537308 2.446223 2.092730 1.074661 3.042362 16 17 16 H 0.000000 17 H 1.824738 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.039841 -0.459236 -0.077884 2 1 0 -3.846267 -0.264463 0.602435 3 1 0 -3.097517 -1.329093 -0.705764 4 6 0 -1.844302 0.455148 -0.167359 5 1 0 -1.757297 0.855295 -1.175850 6 1 0 -1.970808 1.299288 0.501927 7 6 0 -0.525300 -0.276021 0.183179 8 1 0 -0.395471 -1.125502 -0.478738 9 1 0 -0.589878 -0.659471 1.196310 10 6 0 0.704726 0.651906 0.057671 11 1 0 0.562215 1.512034 0.707120 12 1 0 0.778412 1.018313 -0.960891 13 6 0 1.977430 -0.063642 0.439996 14 6 0 2.973504 -0.318431 -0.382025 15 1 0 2.034735 -0.390629 1.464504 16 1 0 3.852184 -0.845161 -0.061575 17 1 0 2.952388 -0.008958 -1.410946 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5719296 1.2970317 1.2715044 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4146614838 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.61D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 -0.000007 0.000008 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 Keep R1 and R2 ints in memory in canonical form, NReq=9439051. 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(UHF) = -232.250887936 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7658 S= 0.5079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7658, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084464 -0.000244831 0.000276410 2 1 -0.000084546 0.000128523 -0.000112163 3 1 0.000103523 0.000065060 -0.000071154 4 6 -0.000026389 -0.000078223 -0.000012391 5 1 -0.000052964 0.000024584 -0.000036820 6 1 -0.000053455 0.000018882 0.000018215 7 6 0.000025746 0.000086546 -0.000072080 8 1 0.000006182 -0.000010148 0.000002920 9 1 -0.000005026 0.000002326 0.000009547 10 6 -0.000002327 -0.000006289 0.000009675 11 1 -0.000002748 0.000007217 -0.000002173 12 1 -0.000002361 0.000004647 -0.000004873 13 6 0.000031815 -0.000020015 -0.000017342 14 6 -0.000038592 0.000027225 0.000008677 15 1 -0.000005052 0.000005815 0.000005582 16 1 0.000007394 -0.000004795 -0.000003090 17 1 0.000014335 -0.000006526 0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276410 RMS 0.000067641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141636 RMS 0.000038090 Search for a local minimum. Step number 17 out of a maximum of 87 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 6 7 8 9 10 11 12 13 15 16 17 DE= 5.36D-07 DEPred=-6.10D-07 R=-8.78D-01 Trust test=-8.78D-01 RLast= 6.92D-03 DXMaxT set to 3.57D-01 ITU= -1 0 0 -1 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00218 0.00239 0.00240 0.00494 Eigenvalues --- 0.01965 0.02834 0.03536 0.04032 0.04692 Eigenvalues --- 0.04777 0.04824 0.05401 0.06038 0.08285 Eigenvalues --- 0.09087 0.09843 0.12157 0.12923 0.13264 Eigenvalues --- 0.15484 0.15996 0.16207 0.17413 0.18597 Eigenvalues --- 0.21433 0.22548 0.22939 0.26539 0.28411 Eigenvalues --- 0.28884 0.33188 0.36743 0.37227 0.37230 Eigenvalues --- 0.37234 0.37242 0.37255 0.37301 0.37336 Eigenvalues --- 0.37414 0.37996 0.48915 0.56192 0.74561 Eigenvalue 1 is 7.80D-05 Eigenvector: D3 D1 D2 D6 D4 1 -0.50343 -0.50134 -0.49787 -0.28491 -0.28283 D5 D27 D29 D28 D25 1 -0.27936 -0.03513 -0.03069 -0.03027 -0.02711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.64565028D-07. DidBck=F Rises=F RFO-DIIS coefs: 6.14343 -6.66098 1.60189 0.16177 -0.24612 Iteration 1 RMS(Cart)= 0.01215997 RMS(Int)= 0.00062089 Iteration 2 RMS(Cart)= 0.00026018 RMS(Int)= 0.00056498 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00056498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02747 -0.00014 -0.00029 0.00040 0.00011 2.02758 R2 2.03021 -0.00010 -0.00007 0.00012 0.00005 2.03027 R3 2.84930 -0.00002 0.00008 -0.00059 -0.00050 2.84880 R4 2.05689 -0.00002 -0.00037 -0.00006 -0.00043 2.05646 R5 2.04974 -0.00006 -0.00004 0.00008 0.00003 2.04977 R6 2.92587 0.00009 0.00059 0.00037 0.00096 2.92683 R7 2.04982 -0.00001 0.00005 -0.00012 -0.00007 2.04974 R8 2.05071 -0.00001 0.00012 -0.00008 0.00005 2.05076 R9 2.92130 0.00001 -0.00054 0.00056 0.00003 2.92133 R10 2.05443 -0.00001 0.00020 -0.00017 0.00003 2.05447 R11 2.05029 0.00000 0.00014 -0.00009 0.00005 2.05034 R12 2.85215 0.00000 0.00005 -0.00035 -0.00030 2.85185 R13 2.48756 0.00002 -0.00012 0.00012 0.00001 2.48756 R14 2.03514 -0.00001 0.00008 -0.00003 0.00005 2.03519 R15 2.02845 0.00000 0.00003 -0.00002 0.00001 2.02846 R16 2.03082 0.00000 0.00004 -0.00001 0.00002 2.03084 A1 2.06829 0.00004 -0.00291 -0.00011 -0.00016 2.06813 A2 2.12177 0.00010 -0.00254 -0.00058 -0.00026 2.12151 A3 2.09313 -0.00014 -0.00327 0.00070 0.00029 2.09341 A4 1.91910 -0.00003 -0.00058 0.00040 -0.00018 1.91893 A5 1.92076 -0.00003 0.00083 -0.00061 0.00023 1.92099 A6 1.95591 0.00011 0.00007 -0.00019 -0.00012 1.95579 A7 1.87017 0.00003 0.00044 0.00018 0.00062 1.87079 A8 1.89155 -0.00005 -0.00014 0.00017 0.00003 1.89158 A9 1.90411 -0.00003 -0.00063 0.00007 -0.00056 1.90355 A10 1.91095 -0.00001 -0.00043 0.00047 0.00003 1.91099 A11 1.90449 0.00000 0.00013 -0.00009 0.00004 1.90453 A12 1.95626 0.00001 -0.00036 0.00016 -0.00020 1.95606 A13 1.87560 0.00000 -0.00021 0.00019 -0.00002 1.87558 A14 1.90213 0.00000 0.00077 -0.00066 0.00012 1.90225 A15 1.91266 0.00000 0.00011 -0.00007 0.00004 1.91270 A16 1.89875 0.00000 0.00013 -0.00021 -0.00008 1.89866 A17 1.91025 0.00000 -0.00014 0.00021 0.00008 1.91033 A18 1.94530 0.00001 0.00064 -0.00060 0.00004 1.94534 A19 1.87815 0.00000 -0.00056 0.00054 -0.00002 1.87812 A20 1.91166 0.00000 -0.00031 0.00024 -0.00007 1.91159 A21 1.91840 -0.00001 0.00019 -0.00014 0.00005 1.91845 A22 2.17932 -0.00001 0.00042 -0.00020 0.00022 2.17954 A23 2.01506 0.00001 -0.00023 -0.00004 -0.00026 2.01480 A24 2.08866 0.00000 -0.00019 0.00022 0.00003 2.08869 A25 2.12700 0.00000 0.00012 -0.00008 0.00006 2.12706 A26 2.12619 -0.00001 0.00021 -0.00011 0.00012 2.12631 A27 2.02999 0.00001 -0.00039 0.00019 -0.00018 2.02981 D1 -2.09692 -0.00008 -0.04497 -0.00867 -0.05365 -2.15057 D2 -0.04074 -0.00008 -0.04427 -0.00857 -0.05286 -0.09360 D3 2.08131 -0.00006 -0.04444 -0.00904 -0.05349 2.02782 D4 1.04362 0.00002 -0.03110 -0.00356 -0.03464 1.00898 D5 3.09980 0.00002 -0.03041 -0.00346 -0.03385 3.06595 D6 -1.06133 0.00004 -0.03058 -0.00392 -0.03449 -1.09582 D7 1.00393 -0.00001 0.00058 0.00042 0.00100 1.00493 D8 -1.04443 0.00000 0.00101 -0.00003 0.00098 -1.04345 D9 3.11691 -0.00001 0.00103 0.00001 0.00104 3.11795 D10 -1.11693 0.00000 0.00136 -0.00008 0.00127 -1.11565 D11 3.11790 0.00000 0.00179 -0.00053 0.00126 3.11915 D12 0.99605 0.00000 0.00180 -0.00049 0.00131 0.99737 D13 3.13551 0.00000 0.00125 -0.00043 0.00082 3.13634 D14 1.08715 0.00001 0.00168 -0.00088 0.00080 1.08796 D15 -1.03469 0.00001 0.00169 -0.00083 0.00086 -1.03383 D16 1.00382 0.00000 -0.00008 0.00029 0.00021 1.00402 D17 -1.04390 0.00000 0.00059 -0.00036 0.00023 -1.04367 D18 3.11346 0.00000 0.00001 0.00007 0.00009 3.11355 D19 3.12188 0.00000 -0.00034 0.00053 0.00019 3.12208 D20 1.07416 0.00000 0.00034 -0.00011 0.00022 1.07438 D21 -1.05166 0.00000 -0.00024 0.00032 0.00007 -1.05158 D22 -1.11333 0.00000 -0.00008 0.00034 0.00026 -1.11307 D23 3.12213 0.00000 0.00059 -0.00030 0.00029 3.12242 D24 0.99632 0.00000 0.00001 0.00013 0.00014 0.99646 D25 2.01402 0.00000 0.00484 -0.00568 -0.00085 2.01317 D26 -1.10907 0.00000 0.00461 -0.00474 -0.00013 -1.10920 D27 -2.16710 0.00000 0.00520 -0.00617 -0.00097 -2.16807 D28 0.99301 0.00001 0.00497 -0.00523 -0.00026 0.99275 D29 -0.10707 0.00000 0.00443 -0.00545 -0.00102 -0.10809 D30 3.05303 0.00000 0.00421 -0.00452 -0.00030 3.05272 D31 -3.12495 0.00000 0.00019 -0.00004 0.00015 -3.12480 D32 0.01844 0.00001 -0.00188 0.00269 0.00081 0.01924 D33 -0.00259 -0.00001 0.00041 -0.00101 -0.00060 -0.00319 D34 3.14079 0.00001 -0.00166 0.00172 0.00006 3.14085 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.082426 0.001800 NO RMS Displacement 0.012159 0.001200 NO Predicted change in Energy=-3.953998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865122 -0.191685 0.138878 2 1 0 -3.614637 -1.230192 0.038963 3 1 0 -4.878715 0.070168 0.380404 4 6 0 -2.838302 0.891446 -0.073442 5 1 0 -2.769275 1.516765 0.814509 6 1 0 -1.859920 0.450786 -0.232020 7 6 0 -3.187789 1.795530 -1.281462 8 1 0 -4.167816 2.235830 -1.132434 9 1 0 -3.237253 1.186796 -2.178507 10 6 0 -2.152847 2.926738 -1.479129 11 1 0 -1.169019 2.482500 -1.608319 12 1 0 -2.119224 3.545439 -0.588464 13 6 0 -2.485163 3.775061 -2.682206 14 6 0 -2.814712 5.048714 -2.637327 15 1 0 -2.457565 3.264566 -3.630102 16 1 0 -3.056954 5.603068 -3.524023 17 1 0 -2.853936 5.591684 -1.710738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072951 0.000000 3 H 1.074371 1.845375 0.000000 4 C 1.507518 2.262008 2.245832 0.000000 5 H 2.139196 2.976891 2.594384 1.088230 0.000000 6 H 2.138029 2.445026 3.103717 1.084693 1.748845 7 C 2.534791 3.328771 2.932218 1.548813 2.155448 8 H 2.756934 3.700201 2.735717 2.167128 2.502711 9 H 2.768520 3.301731 3.238716 2.162798 3.047299 10 C 3.908246 4.660633 4.364426 2.566753 2.762025 11 H 4.180064 4.741168 4.851413 2.770164 3.059993 12 H 4.188470 5.043469 4.542137 2.797500 2.550768 13 C 5.059434 5.808014 5.369814 3.904561 4.172246 14 C 6.022661 6.872195 6.176789 4.884357 4.938815 15 H 5.303970 5.916393 5.670124 4.292609 4.786077 16 H 6.902835 7.726534 7.012585 5.844117 5.966866 17 H 6.155560 7.083651 6.241774 4.977270 4.794685 6 7 8 9 10 6 H 0.000000 7 C 2.161689 0.000000 8 H 3.053443 1.084678 0.000000 9 H 2.495510 1.085216 1.749483 0.000000 10 C 2.787727 1.545901 2.158159 2.166209 0.000000 11 H 2.549393 2.157358 3.046325 2.506303 1.087177 12 H 3.125887 2.164316 2.491528 3.056375 1.084992 13 C 4.176738 2.524740 2.757235 2.741982 1.509132 14 C 5.276179 3.544117 3.465243 3.911964 2.506445 15 H 4.452133 2.864857 3.197124 2.651823 2.198559 16 H 6.230263 4.420808 4.276915 4.620214 3.487369 17 H 5.440910 3.834908 3.649996 4.446209 2.765340 11 12 13 14 15 11 H 0.000000 12 H 1.752950 0.000000 13 C 2.134521 2.137848 0.000000 14 C 3.217547 2.634649 1.316361 0.000000 15 H 2.521821 3.073260 1.076974 2.072761 0.000000 16 H 4.119728 3.705493 2.092178 1.073415 2.416425 17 H 3.537860 2.446716 2.092812 1.074673 3.042457 16 17 16 H 0.000000 17 H 1.824650 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.040156 -0.457664 -0.079412 2 1 0 -3.823142 -0.290816 0.634953 3 1 0 -3.113635 -1.308700 -0.731035 4 6 0 -1.844495 0.456281 -0.167220 5 1 0 -1.757550 0.858077 -1.174814 6 1 0 -1.970092 1.298917 0.504158 7 6 0 -0.525384 -0.276468 0.181848 8 1 0 -0.395504 -1.124078 -0.482391 9 1 0 -0.590394 -0.662786 1.193889 10 6 0 0.704751 0.651747 0.059399 11 1 0 0.562085 1.509907 0.711443 12 1 0 0.778743 1.021294 -0.958032 13 6 0 1.977199 -0.064870 0.439946 14 6 0 2.973255 -0.318224 -0.382545 15 1 0 2.034011 -0.394626 1.463620 16 1 0 3.851729 -0.845997 -0.063233 17 1 0 2.952732 -0.005995 -1.410656 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5570427 1.2970457 1.2718636 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4139891594 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.63D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002090 -0.000106 0.000076 Ang= -0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7659 S= 0.5079 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439078. 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(UHF) = -232.250898999 A.U. after 17 cycles NFock= 17 Conv=0.77D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7661 S= 0.5080 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7661, after 0.7502 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009391 -0.000354591 0.000440904 2 1 -0.000095341 0.000171024 -0.000178663 3 1 0.000132162 0.000053659 -0.000117602 4 6 0.000034451 0.000018920 -0.000058391 5 1 -0.000060641 0.000022909 -0.000066073 6 1 -0.000062548 0.000028093 0.000017107 7 6 0.000029277 0.000083283 -0.000061477 8 1 0.000008336 -0.000023737 0.000018659 9 1 0.000006480 0.000006481 0.000019071 10 6 0.000075879 -0.000019340 0.000073481 11 1 -0.000008439 0.000010998 0.000011641 12 1 -0.000012112 -0.000014851 -0.000011241 13 6 -0.000055534 -0.000065251 -0.000100255 14 6 0.000014932 0.000097724 0.000011583 15 1 0.000004880 0.000038221 0.000001596 16 1 -0.000002718 -0.000021701 -0.000008597 17 1 0.000000327 -0.000031840 0.000008260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440904 RMS 0.000098910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171154 RMS 0.000048605 Search for a local minimum. Step number 18 out of a maximum of 87 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 6 7 8 9 10 11 12 13 15 16 17 18 DE= -1.11D-05 DEPred=-3.95D-06 R= 2.80D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 6.0000D-01 3.2981D-01 Trust test= 2.80D+00 RLast= 1.10D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 0 0 -1 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- -0.00054 0.00012 0.00239 0.00240 0.00482 Eigenvalues --- 0.01977 0.02699 0.03485 0.03735 0.04305 Eigenvalues --- 0.04715 0.04798 0.05315 0.05811 0.07879 Eigenvalues --- 0.08940 0.09644 0.11981 0.12739 0.12870 Eigenvalues --- 0.13450 0.15188 0.15999 0.16025 0.18385 Eigenvalues --- 0.19164 0.21591 0.22757 0.25213 0.26147 Eigenvalues --- 0.27514 0.28821 0.36597 0.36748 0.37201 Eigenvalues --- 0.37228 0.37230 0.37234 0.37257 0.37281 Eigenvalues --- 0.37325 0.37399 0.40745 0.48784 0.54972 Use linear search instead of GDIIS. RFO step: Lambda=-5.81385271D-04 EMin=-5.40296809D-04 I= 1 Eig= -5.40D-04 Dot1= 9.22D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.22D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.08D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05427081 RMS(Int)= 0.02115595 Iteration 2 RMS(Cart)= 0.01945311 RMS(Int)= 0.00123828 Iteration 3 RMS(Cart)= 0.00088045 RMS(Int)= 0.00080168 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00080168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02758 -0.00017 0.00000 -0.00167 -0.00167 2.02591 R2 2.03027 -0.00014 0.00000 -0.00254 -0.00254 2.02773 R3 2.84880 0.00010 0.00000 0.00084 0.00084 2.84963 R4 2.05646 -0.00004 0.00000 -0.00318 -0.00318 2.05328 R5 2.04977 -0.00007 0.00000 -0.00181 -0.00181 2.04796 R6 2.92683 0.00005 0.00000 0.00543 0.00543 2.93226 R7 2.04974 -0.00001 0.00000 -0.00042 -0.00042 2.04932 R8 2.05076 -0.00002 0.00000 -0.00080 -0.00080 2.04996 R9 2.92133 0.00001 0.00000 0.00131 0.00131 2.92264 R10 2.05447 -0.00001 0.00000 -0.00130 -0.00130 2.05317 R11 2.05034 -0.00002 0.00000 -0.00126 -0.00126 2.04908 R12 2.85185 0.00009 0.00000 0.01125 0.01125 2.86310 R13 2.48756 0.00004 0.00000 0.00447 0.00447 2.49203 R14 2.03519 -0.00002 0.00000 -0.00111 -0.00111 2.03407 R15 2.02846 0.00000 0.00000 -0.00025 -0.00025 2.02821 R16 2.03084 -0.00001 0.00000 0.00000 0.00000 2.03084 A1 2.06813 0.00005 0.00000 0.00265 -0.00144 2.06669 A2 2.12151 0.00007 0.00000 -0.00064 -0.00467 2.11684 A3 2.09341 -0.00013 0.00000 -0.00457 -0.00860 2.08481 A4 1.91893 -0.00003 0.00000 0.00040 0.00040 1.91933 A5 1.92099 -0.00003 0.00000 -0.00171 -0.00170 1.91928 A6 1.95579 0.00011 0.00000 0.00304 0.00304 1.95883 A7 1.87079 0.00004 0.00000 0.00614 0.00613 1.87693 A8 1.89158 -0.00006 0.00000 -0.00278 -0.00279 1.88879 A9 1.90355 -0.00004 0.00000 -0.00498 -0.00498 1.89856 A10 1.91099 -0.00003 0.00000 -0.00442 -0.00443 1.90656 A11 1.90453 -0.00001 0.00000 -0.00298 -0.00298 1.90155 A12 1.95606 0.00002 0.00000 0.00162 0.00162 1.95768 A13 1.87558 0.00001 0.00000 -0.00081 -0.00083 1.87475 A14 1.90225 0.00001 0.00000 0.00603 0.00603 1.90828 A15 1.91270 -0.00001 0.00000 0.00045 0.00046 1.91316 A16 1.89866 0.00001 0.00000 0.00466 0.00464 1.90330 A17 1.91033 -0.00001 0.00000 -0.00350 -0.00350 1.90684 A18 1.94534 -0.00001 0.00000 0.00237 0.00236 1.94770 A19 1.87812 0.00000 0.00000 -0.00312 -0.00311 1.87501 A20 1.91159 0.00001 0.00000 0.00254 0.00252 1.91410 A21 1.91845 0.00001 0.00000 -0.00306 -0.00306 1.91539 A22 2.17954 -0.00005 0.00000 -0.00465 -0.00466 2.17488 A23 2.01480 0.00006 0.00000 0.00669 0.00668 2.02148 A24 2.08869 0.00000 0.00000 -0.00190 -0.00191 2.08678 A25 2.12706 -0.00001 0.00000 -0.00102 -0.00102 2.12604 A26 2.12631 -0.00003 0.00000 -0.00209 -0.00209 2.12423 A27 2.02981 0.00004 0.00000 0.00310 0.00310 2.03291 D1 -2.15057 -0.00013 0.00000 -0.30696 -0.30675 -2.45731 D2 -0.09360 -0.00011 0.00000 -0.30024 -0.30002 -0.39362 D3 2.02782 -0.00011 0.00000 -0.30572 -0.30551 1.72231 D4 1.00898 0.00004 0.00000 -0.13726 -0.13748 0.87151 D5 3.06595 0.00005 0.00000 -0.13054 -0.13075 2.93520 D6 -1.09582 0.00006 0.00000 -0.13602 -0.13624 -1.23205 D7 1.00493 -0.00001 0.00000 0.00546 0.00546 1.01039 D8 -1.04345 0.00000 0.00000 0.01069 0.01068 -1.03277 D9 3.11795 0.00000 0.00000 0.01111 0.01110 3.12905 D10 -1.11565 -0.00001 0.00000 0.00491 0.00491 -1.11074 D11 3.11915 0.00000 0.00000 0.01014 0.01014 3.12929 D12 0.99737 0.00000 0.00000 0.01056 0.01056 1.00792 D13 3.13634 0.00000 0.00000 0.00184 0.00185 3.13819 D14 1.08796 0.00001 0.00000 0.00708 0.00707 1.09503 D15 -1.03383 0.00001 0.00000 0.00749 0.00749 -1.02634 D16 1.00402 0.00000 0.00000 0.00332 0.00331 1.00734 D17 -1.04367 0.00000 0.00000 0.00638 0.00638 -1.03729 D18 3.11355 0.00001 0.00000 0.01106 0.01106 3.12461 D19 3.12208 -0.00001 0.00000 0.00294 0.00293 3.12501 D20 1.07438 -0.00001 0.00000 0.00600 0.00600 1.08039 D21 -1.05158 0.00000 0.00000 0.01068 0.01068 -1.04090 D22 -1.11307 0.00000 0.00000 0.00571 0.00571 -1.10736 D23 3.12242 0.00000 0.00000 0.00877 0.00877 3.13120 D24 0.99646 0.00001 0.00000 0.01345 0.01346 1.00991 D25 2.01317 0.00000 0.00000 0.06512 0.06513 2.07829 D26 -1.10920 -0.00001 0.00000 0.05647 0.05646 -1.05274 D27 -2.16807 0.00001 0.00000 0.07416 0.07417 -2.09390 D28 0.99275 0.00000 0.00000 0.06551 0.06551 1.05825 D29 -0.10809 0.00001 0.00000 0.07006 0.07007 -0.03803 D30 3.05272 0.00000 0.00000 0.06141 0.06140 3.11412 D31 -3.12480 0.00000 0.00000 -0.00386 -0.00385 -3.12865 D32 0.01924 -0.00001 0.00000 -0.00092 -0.00091 0.01834 D33 -0.00319 0.00001 0.00000 0.00521 0.00520 0.00202 D34 3.14085 0.00000 0.00000 0.00816 0.00815 -3.13418 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.415965 0.001800 NO RMS Displacement 0.067088 0.001200 NO Predicted change in Energy=-1.894022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.842837 -0.208297 0.162181 2 1 0 -3.648749 -1.205181 -0.181156 3 1 0 -4.832010 0.031071 0.502225 4 6 0 -2.841400 0.900015 -0.044486 5 1 0 -2.807885 1.538440 0.834080 6 1 0 -1.850868 0.482696 -0.182947 7 6 0 -3.187728 1.782736 -1.272730 8 1 0 -4.179622 2.201620 -1.143409 9 1 0 -3.212005 1.158492 -2.159584 10 6 0 -2.169589 2.929612 -1.472778 11 1 0 -1.175488 2.505778 -1.584985 12 1 0 -2.157735 3.555678 -0.587532 13 6 0 -2.506495 3.768598 -2.688542 14 6 0 -2.787153 5.056685 -2.655338 15 1 0 -2.518820 3.246466 -3.629727 16 1 0 -3.031455 5.605620 -3.544677 17 1 0 -2.778410 5.613185 -1.736015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072066 0.000000 3 H 1.073028 1.842670 0.000000 4 C 1.507960 2.258836 2.239751 0.000000 5 H 2.138613 3.043881 2.545461 1.086549 0.000000 6 H 2.136475 2.466031 3.092027 1.083734 1.750663 7 C 2.540148 3.214299 2.987048 1.551684 2.154672 8 H 2.761466 3.579672 2.800894 2.166252 2.496384 9 H 2.767066 3.113177 3.313717 2.162822 3.044618 10 C 3.913991 4.577413 4.403483 2.571111 2.768461 11 H 4.187308 4.675358 4.883726 2.779726 3.074466 12 H 4.191557 5.005402 4.556553 2.795505 2.552044 13 C 5.072291 5.685966 5.436739 3.915606 4.180109 14 C 6.064068 6.787849 6.277615 4.908910 4.955252 15 H 5.297828 5.743391 5.723866 4.296958 4.788161 16 H 6.942678 7.621111 7.120043 5.867724 5.980422 17 H 6.214967 7.047353 6.355076 5.007915 4.817655 6 7 8 9 10 6 H 0.000000 7 C 2.159843 0.000000 8 H 3.049636 1.084455 0.000000 9 H 2.493288 1.084795 1.748431 0.000000 10 C 2.784357 1.546594 2.163028 2.166841 0.000000 11 H 2.552393 2.160881 3.051610 2.508535 1.086491 12 H 3.114655 2.161876 2.496097 3.054396 1.084325 13 C 4.183899 2.532243 2.764455 2.755031 1.515086 14 C 5.283060 3.576424 3.517996 3.952490 2.510831 15 H 4.468207 2.854011 3.167293 2.646027 2.207892 16 H 6.240141 4.449787 4.321064 4.661333 3.492363 17 H 5.440061 3.880015 3.735418 4.495743 2.764330 11 12 13 14 15 11 H 0.000000 12 H 1.749861 0.000000 13 C 2.141059 2.140377 0.000000 14 C 3.201601 2.631541 1.318726 0.000000 15 H 2.556195 3.079114 1.076384 2.073241 0.000000 16 H 4.110234 3.702749 2.093609 1.073283 2.415706 17 H 3.499735 2.436716 2.093740 1.074674 3.042185 16 17 16 H 0.000000 17 H 1.826294 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.058362 -0.414162 -0.150113 2 1 0 -3.689471 -0.547064 0.706255 3 1 0 -3.197916 -1.063497 -0.992893 4 6 0 -1.849896 0.486422 -0.100101 5 1 0 -1.756239 1.033943 -1.033930 6 1 0 -1.963185 1.213936 0.695115 7 6 0 -0.536174 -0.306203 0.131428 8 1 0 -0.417117 -1.039221 -0.658859 9 1 0 -0.612083 -0.848072 1.068122 10 6 0 0.704207 0.616997 0.164710 11 1 0 0.572593 1.359763 0.946656 12 1 0 0.780375 1.147640 -0.777828 13 6 0 1.976295 -0.167009 0.414936 14 6 0 2.996808 -0.224645 -0.418292 15 1 0 2.016223 -0.712362 1.342082 16 1 0 3.873141 -0.804697 -0.200307 17 1 0 2.996413 0.311233 -1.349827 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7571430 1.2859678 1.2635643 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.0942757499 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.74D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995746 -0.092141 -0.000089 0.000523 Ang= -10.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7662 S= 0.5081 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439092. 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(UHF) = -232.250944751 A.U. after 21 cycles NFock= 21 Conv=0.16D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7681 S= 0.5090 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7681, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208924 0.002077502 0.000137275 2 1 0.000333050 -0.000580766 -0.000524947 3 1 -0.001057270 -0.000439732 0.000439600 4 6 0.000323468 0.000280025 -0.000617019 5 1 0.000061749 -0.000361251 0.000408475 6 1 0.000913021 -0.000080298 0.000293095 7 6 -0.000194976 -0.001043278 -0.000165432 8 1 0.000220117 0.000654701 -0.000196118 9 1 0.000050461 -0.000011326 -0.000561884 10 6 -0.001793009 0.001154255 -0.001625918 11 1 0.000091699 -0.000656384 -0.000619792 12 1 0.000110738 0.000622207 0.000177586 13 6 0.000350099 0.001794756 0.002759757 14 6 0.000732970 -0.002933236 0.000152851 15 1 0.000010520 -0.000741553 0.000097746 16 1 0.000079325 0.000170405 0.000020601 17 1 -0.000440887 0.000093974 -0.000175874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002933236 RMS 0.000883225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003348483 RMS 0.000641763 Search for a local minimum. Step number 19 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 18 19 ITU= 0 1 -1 0 0 -1 1 1 1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00161 0.00239 0.00240 0.00529 Eigenvalues --- 0.01990 0.02846 0.03532 0.04059 0.04697 Eigenvalues --- 0.04763 0.04838 0.05261 0.05756 0.08348 Eigenvalues --- 0.08805 0.09715 0.12132 0.12553 0.13206 Eigenvalues --- 0.13943 0.15689 0.16001 0.16557 0.18492 Eigenvalues --- 0.21054 0.21689 0.22932 0.25691 0.27224 Eigenvalues --- 0.28586 0.34718 0.36557 0.36969 0.37228 Eigenvalues --- 0.37230 0.37234 0.37252 0.37263 0.37323 Eigenvalues --- 0.37339 0.38517 0.42062 0.49587 0.63570 RFO step: Lambda=-1.92671517D-04 EMin= 1.75797857D-05 Quartic linear search produced a step of -0.17710. Iteration 1 RMS(Cart)= 0.06119976 RMS(Int)= 0.02510924 Iteration 2 RMS(Cart)= 0.02419383 RMS(Int)= 0.00127711 Iteration 3 RMS(Cart)= 0.00118744 RMS(Int)= 0.00014531 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00014530 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02591 0.00077 0.00030 -0.00069 -0.00039 2.02552 R2 2.02773 0.00102 0.00045 -0.00129 -0.00084 2.02689 R3 2.84963 -0.00043 -0.00015 0.01096 0.01081 2.86045 R4 2.05328 0.00012 0.00056 -0.00496 -0.00440 2.04888 R5 2.04796 0.00083 0.00032 -0.00103 -0.00071 2.04725 R6 2.93226 -0.00023 -0.00096 0.00377 0.00280 2.93506 R7 2.04932 0.00003 0.00007 -0.00092 -0.00084 2.04848 R8 2.04996 0.00046 0.00014 -0.00025 -0.00011 2.04985 R9 2.92264 -0.00103 -0.00023 -0.00204 -0.00227 2.92037 R10 2.05317 0.00040 0.00023 -0.00055 -0.00032 2.05285 R11 2.04908 0.00051 0.00022 -0.00075 -0.00053 2.04855 R12 2.86310 -0.00335 -0.00199 0.00331 0.00132 2.86442 R13 2.49203 -0.00269 -0.00079 0.00153 0.00074 2.49277 R14 2.03407 0.00027 0.00020 -0.00091 -0.00071 2.03336 R15 2.02821 0.00005 0.00004 -0.00025 -0.00021 2.02800 R16 2.03084 -0.00011 0.00000 -0.00054 -0.00054 2.03030 A1 2.06669 -0.00025 0.00026 0.00114 0.00064 2.06733 A2 2.11684 -0.00087 0.00083 -0.01380 -0.01369 2.10315 A3 2.08481 0.00112 0.00152 -0.00792 -0.00712 2.07770 A4 1.91933 -0.00010 -0.00007 -0.00397 -0.00404 1.91529 A5 1.91928 0.00048 0.00030 -0.00145 -0.00115 1.91813 A6 1.95883 -0.00104 -0.00054 -0.00263 -0.00318 1.95565 A7 1.87693 -0.00036 -0.00109 0.00845 0.00737 1.88429 A8 1.88879 0.00078 0.00049 0.00298 0.00347 1.89226 A9 1.89856 0.00027 0.00088 -0.00281 -0.00194 1.89663 A10 1.90656 0.00062 0.00078 -0.00050 0.00029 1.90685 A11 1.90155 0.00038 0.00053 -0.00043 0.00010 1.90164 A12 1.95768 -0.00073 -0.00029 0.00009 -0.00019 1.95749 A13 1.87475 -0.00006 0.00015 -0.00003 0.00012 1.87487 A14 1.90828 -0.00030 -0.00107 0.00067 -0.00040 1.90789 A15 1.91316 0.00012 -0.00008 0.00018 0.00010 1.91326 A16 1.90330 -0.00029 -0.00082 0.00172 0.00089 1.90420 A17 1.90684 0.00043 0.00062 0.00112 0.00173 1.90857 A18 1.94770 -0.00019 -0.00042 -0.00098 -0.00140 1.94630 A19 1.87501 0.00021 0.00055 0.00152 0.00207 1.87708 A20 1.91410 -0.00003 -0.00045 0.00031 -0.00013 1.91397 A21 1.91539 -0.00011 0.00054 -0.00355 -0.00301 1.91238 A22 2.17488 0.00057 0.00082 -0.00520 -0.00438 2.17050 A23 2.02148 -0.00097 -0.00118 0.00550 0.00432 2.02580 A24 2.08678 0.00040 0.00034 -0.00033 0.00001 2.08679 A25 2.12604 0.00001 0.00018 -0.00212 -0.00194 2.12410 A26 2.12423 0.00028 0.00037 -0.00257 -0.00220 2.12203 A27 2.03291 -0.00029 -0.00055 0.00469 0.00414 2.03705 D1 -2.45731 0.00005 0.05432 -0.37567 -0.32128 -2.77860 D2 -0.39362 -0.00016 0.05313 -0.36861 -0.31542 -0.70904 D3 1.72231 -0.00018 0.05410 -0.37497 -0.32080 1.40151 D4 0.87151 0.00005 0.02435 -0.24733 -0.22304 0.64847 D5 2.93520 -0.00016 0.02316 -0.24027 -0.21718 2.71802 D6 -1.23205 -0.00018 0.02413 -0.24663 -0.22256 -1.45461 D7 1.01039 0.00019 -0.00097 0.00418 0.00320 1.01360 D8 -1.03277 -0.00031 -0.00189 0.00473 0.00284 -1.02993 D9 3.12905 -0.00025 -0.00197 0.00474 0.00277 3.13183 D10 -1.11074 0.00044 -0.00087 0.00880 0.00794 -1.10280 D11 3.12929 -0.00005 -0.00180 0.00936 0.00757 3.13686 D12 1.00792 0.00001 -0.00187 0.00937 0.00751 1.01543 D13 3.13819 0.00030 -0.00033 -0.00133 -0.00165 3.13653 D14 1.09503 -0.00019 -0.00125 -0.00077 -0.00202 1.09301 D15 -1.02634 -0.00013 -0.00133 -0.00076 -0.00208 -1.02842 D16 1.00734 0.00021 -0.00059 -0.00385 -0.00444 1.00290 D17 -1.03729 -0.00012 -0.00113 -0.00729 -0.00843 -1.04571 D18 3.12461 -0.00014 -0.00196 -0.00294 -0.00490 3.11971 D19 3.12501 0.00030 -0.00052 -0.00396 -0.00447 3.12054 D20 1.08039 -0.00003 -0.00106 -0.00740 -0.00846 1.07192 D21 -1.04090 -0.00005 -0.00189 -0.00305 -0.00494 -1.04584 D22 -1.10736 0.00013 -0.00101 -0.00349 -0.00450 -1.11186 D23 3.13120 -0.00020 -0.00155 -0.00693 -0.00849 3.12271 D24 1.00991 -0.00022 -0.00238 -0.00258 -0.00496 1.00495 D25 2.07829 0.00008 -0.01153 -0.03702 -0.04856 2.02974 D26 -1.05274 0.00019 -0.01000 -0.03404 -0.04403 -1.09677 D27 -2.09390 -0.00043 -0.01314 -0.03530 -0.04844 -2.14233 D28 1.05825 -0.00032 -0.01160 -0.03231 -0.04391 1.01435 D29 -0.03803 -0.00025 -0.01241 -0.03537 -0.04778 -0.08581 D30 3.11412 -0.00015 -0.01087 -0.03238 -0.04325 3.07087 D31 -3.12865 -0.00003 0.00068 0.00327 0.00395 -3.12470 D32 0.01834 -0.00027 0.00016 0.00345 0.00361 0.02195 D33 0.00202 -0.00015 -0.00092 0.00021 -0.00070 0.00131 D34 -3.13418 -0.00039 -0.00144 0.00039 -0.00104 -3.13523 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.437834 0.001800 NO RMS Displacement 0.080831 0.001200 NO Predicted change in Energy=-1.331863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.842845 -0.206416 0.167070 2 1 0 -3.781625 -1.105767 -0.412847 3 1 0 -4.757079 0.005428 0.686431 4 6 0 -2.836065 0.906216 -0.032129 5 1 0 -2.815867 1.543131 0.845063 6 1 0 -1.845481 0.487923 -0.164168 7 6 0 -3.173922 1.783913 -1.268183 8 1 0 -4.166217 2.203473 -1.148204 9 1 0 -3.191669 1.155613 -2.152250 10 6 0 -2.155237 2.929112 -1.465774 11 1 0 -1.159502 2.506135 -1.564227 12 1 0 -2.154889 3.565052 -0.587859 13 6 0 -2.481101 3.757460 -2.692663 14 6 0 -2.814570 5.033373 -2.662465 15 1 0 -2.442903 3.240890 -3.635790 16 1 0 -3.051953 5.575568 -3.557660 17 1 0 -2.857324 5.582110 -1.739768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071860 0.000000 3 H 1.072584 1.842465 0.000000 4 C 1.513683 2.255461 2.240098 0.000000 5 H 2.138989 3.087343 2.481532 1.084221 0.000000 6 H 2.140395 2.519989 3.071437 1.083356 1.753185 7 C 2.543387 3.074273 3.080569 1.553168 2.156847 8 H 2.764431 3.411704 2.923423 2.167442 2.496520 9 H 2.767381 2.913315 3.439701 2.164155 3.045535 10 C 3.917363 4.475940 4.466485 2.571181 2.774408 11 H 4.189947 4.609451 4.925602 2.778117 3.078246 12 H 4.200367 4.949085 4.589785 2.800401 2.564824 13 C 5.073927 5.526291 5.538600 3.915870 4.186983 14 C 6.043096 6.609463 6.345760 4.894135 4.948186 15 H 5.320291 5.574312 5.874114 4.311804 4.806197 16 H 6.923183 7.420411 7.207372 5.854812 5.974969 17 H 6.173680 6.880606 6.371412 4.977999 4.795459 6 7 8 9 10 6 H 0.000000 7 C 2.159444 0.000000 8 H 3.049140 1.084008 0.000000 9 H 2.492088 1.084736 1.748103 0.000000 10 C 2.783798 1.545394 2.161352 2.165812 0.000000 11 H 2.550277 2.160356 3.050412 2.509857 1.086320 12 H 3.121533 2.161879 2.492654 3.054117 1.084045 13 C 4.181767 2.530619 2.764027 2.750739 1.515785 14 C 5.276527 3.554173 3.482566 3.929319 2.508925 15 H 4.470783 2.874497 3.199082 2.666444 2.211092 16 H 6.233417 4.430939 4.291630 4.640119 3.490532 17 H 5.427438 3.840433 3.671286 4.458229 2.757970 11 12 13 14 15 11 H 0.000000 12 H 1.750827 0.000000 13 C 2.141450 2.138606 0.000000 14 C 3.214391 2.625859 1.319116 0.000000 15 H 2.545261 3.078623 1.076008 2.073281 0.000000 16 H 4.120263 3.696839 2.092751 1.073173 2.414077 17 H 3.517817 2.426692 2.092582 1.074388 3.041045 16 17 16 H 0.000000 17 H 1.828292 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.056464 -0.419958 -0.144911 2 1 0 -3.501332 -0.782160 0.760509 3 1 0 -3.301999 -0.910424 -1.066644 4 6 0 -1.849002 0.491594 -0.096497 5 1 0 -1.764145 1.036791 -1.029821 6 1 0 -1.963863 1.213641 0.702950 7 6 0 -0.531165 -0.297920 0.132200 8 1 0 -0.409301 -1.027315 -0.660395 9 1 0 -0.604825 -0.843301 1.066966 10 6 0 0.704818 0.629058 0.168226 11 1 0 0.569550 1.371739 0.949390 12 1 0 0.785117 1.157539 -0.774862 13 6 0 1.978537 -0.152364 0.422443 14 6 0 2.977239 -0.247314 -0.434088 15 1 0 2.038647 -0.664382 1.366909 16 1 0 3.854459 -0.825658 -0.215678 17 1 0 2.953908 0.254949 -1.383560 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4221356 1.2922127 1.2705032 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.1581447002 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.80D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002474 -0.001731 -0.000170 Ang= -0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7683 S= 0.5091 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439133. 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(UHF) = -232.250981454 A.U. after 21 cycles NFock= 21 Conv=0.84D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.7697 S= 0.5098 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7697, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002141476 0.005838625 0.000131325 2 1 0.000387527 -0.001271970 -0.000734403 3 1 -0.001523326 -0.001289708 0.000494597 4 6 -0.002726363 -0.001869340 -0.001389687 5 1 0.000721043 -0.000149714 0.000948369 6 1 0.001606607 -0.000151253 0.000317108 7 6 -0.000354239 -0.001648215 0.000544707 8 1 0.000050025 0.000635232 -0.000179945 9 1 0.000093385 -0.000093713 -0.000668110 10 6 -0.001294647 0.001606237 -0.002804368 11 1 0.000172873 -0.000595485 -0.000370945 12 1 0.000130892 0.000381852 0.000498663 13 6 -0.000038955 0.002249020 0.003478406 14 6 0.001079607 -0.003615262 -0.000284439 15 1 0.000051959 -0.001077707 0.000072345 16 1 -0.000017780 0.000545725 0.000197542 17 1 -0.000480082 0.000505676 -0.000251165 ------------------------------------------------------------------- Cartesian Forces: Max 0.005838625 RMS 0.001487598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003489238 RMS 0.000850107 Search for a local minimum. Step number 20 out of a maximum of 87 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 14 19 20 DE= -3.67D-05 DEPred=-1.33D-04 R= 2.76D-01 Trust test= 2.76D-01 RLast= 6.83D-01 DXMaxT set to 3.57D-01 ITU= 0 0 1 -1 0 0 -1 1 1 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00084 0.00239 0.00241 0.00354 Eigenvalues --- 0.01974 0.02783 0.03530 0.04032 0.04204 Eigenvalues --- 0.04752 0.04828 0.05203 0.05853 0.08264 Eigenvalues --- 0.08801 0.09646 0.11919 0.12287 0.13212 Eigenvalues --- 0.13688 0.15380 0.15999 0.16361 0.18771 Eigenvalues --- 0.19983 0.21574 0.22810 0.25746 0.26725 Eigenvalues --- 0.28588 0.31686 0.36646 0.36736 0.37227 Eigenvalues --- 0.37230 0.37234 0.37246 0.37264 0.37298 Eigenvalues --- 0.37340 0.37748 0.40542 0.48788 0.57211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.07579946D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51433 0.48567 Iteration 1 RMS(Cart)= 0.05154965 RMS(Int)= 0.00598541 Iteration 2 RMS(Cart)= 0.00561900 RMS(Int)= 0.00064671 Iteration 3 RMS(Cart)= 0.00008641 RMS(Int)= 0.00064018 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00064018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02552 0.00149 0.00019 0.00209 0.00228 2.02780 R2 2.02689 0.00128 0.00041 0.00227 0.00267 2.02957 R3 2.86045 -0.00309 -0.00525 0.00699 0.00174 2.86219 R4 2.04888 0.00069 0.00214 0.00006 0.00220 2.05108 R5 2.04725 0.00149 0.00035 0.00181 0.00216 2.04940 R6 2.93506 -0.00068 -0.00136 -0.00412 -0.00548 2.92958 R7 2.04848 0.00018 0.00041 -0.00029 0.00012 2.04859 R8 2.04985 0.00060 0.00005 0.00073 0.00079 2.05064 R9 2.92037 -0.00033 0.00110 -0.00274 -0.00164 2.91873 R10 2.05285 0.00042 0.00016 0.00096 0.00112 2.05397 R11 2.04855 0.00063 0.00026 0.00083 0.00109 2.04964 R12 2.86442 -0.00349 -0.00064 -0.01097 -0.01161 2.85281 R13 2.49277 -0.00263 -0.00036 -0.00417 -0.00453 2.48824 R14 2.03336 0.00046 0.00035 0.00057 0.00092 2.03428 R15 2.02800 0.00011 0.00010 0.00009 0.00019 2.02819 R16 2.03030 0.00006 0.00026 -0.00044 -0.00018 2.03012 A1 2.06733 -0.00093 -0.00031 0.01153 0.00796 2.07529 A2 2.10315 -0.00130 0.00665 0.00171 0.00513 2.10827 A3 2.07770 0.00236 0.00346 0.01541 0.01564 2.09333 A4 1.91529 0.00009 0.00196 -0.00309 -0.00113 1.91416 A5 1.91813 0.00048 0.00056 0.00065 0.00122 1.91935 A6 1.95565 -0.00107 0.00154 -0.00607 -0.00451 1.95114 A7 1.88429 -0.00062 -0.00358 -0.00117 -0.00476 1.87953 A8 1.89226 0.00085 -0.00168 0.00646 0.00478 1.89704 A9 1.89663 0.00028 0.00094 0.00350 0.00444 1.90107 A10 1.90685 0.00056 -0.00014 0.00528 0.00512 1.91197 A11 1.90164 0.00038 -0.00005 0.00321 0.00316 1.90480 A12 1.95749 -0.00069 0.00009 -0.00169 -0.00159 1.95589 A13 1.87487 -0.00005 -0.00006 0.00129 0.00121 1.87608 A14 1.90789 -0.00022 0.00019 -0.00716 -0.00696 1.90092 A15 1.91326 0.00006 -0.00005 -0.00074 -0.00079 1.91246 A16 1.90420 -0.00030 -0.00043 -0.00445 -0.00491 1.89929 A17 1.90857 0.00023 -0.00084 0.00515 0.00432 1.91289 A18 1.94630 -0.00020 0.00068 -0.00406 -0.00340 1.94290 A19 1.87708 0.00011 -0.00101 0.00536 0.00436 1.88144 A20 1.91397 0.00004 0.00006 -0.00264 -0.00260 1.91137 A21 1.91238 0.00013 0.00146 0.00099 0.00246 1.91484 A22 2.17050 0.00127 0.00213 0.00120 0.00331 2.17381 A23 2.02580 -0.00160 -0.00210 -0.00343 -0.00555 2.02025 A24 2.08679 0.00033 0.00000 0.00206 0.00203 2.08882 A25 2.12410 0.00030 0.00094 -0.00053 0.00041 2.12451 A26 2.12203 0.00053 0.00107 0.00032 0.00139 2.12342 A27 2.03705 -0.00083 -0.00201 0.00020 -0.00181 2.03524 D1 -2.77860 0.00050 0.15604 0.07242 0.22858 -2.55002 D2 -0.70904 0.00008 0.15319 0.06950 0.22281 -0.48624 D3 1.40151 0.00006 0.15581 0.07035 0.22626 1.62777 D4 0.64847 0.00017 0.10833 -0.04357 0.06465 0.71311 D5 2.71802 -0.00025 0.10548 -0.04649 0.05888 2.77690 D6 -1.45461 -0.00027 0.10809 -0.04564 0.06234 -1.39228 D7 1.01360 0.00026 -0.00156 -0.00056 -0.00211 1.01149 D8 -1.02993 -0.00021 -0.00138 -0.00691 -0.00830 -1.03822 D9 3.13183 -0.00009 -0.00135 -0.00708 -0.00843 3.12340 D10 -1.10280 0.00024 -0.00385 0.00280 -0.00105 -1.10385 D11 3.13686 -0.00023 -0.00368 -0.00356 -0.00724 3.12962 D12 1.01543 -0.00010 -0.00365 -0.00372 -0.00737 1.00806 D13 3.13653 0.00037 0.00080 -0.00127 -0.00047 3.13606 D14 1.09301 -0.00010 0.00098 -0.00763 -0.00666 1.08635 D15 -1.02842 0.00002 0.00101 -0.00780 -0.00679 -1.03521 D16 1.00290 0.00011 0.00215 -0.00750 -0.00536 0.99754 D17 -1.04571 0.00001 0.00409 -0.01434 -0.01025 -1.05596 D18 3.11971 -0.00018 0.00238 -0.01642 -0.01404 3.10567 D19 3.12054 0.00021 0.00217 -0.00688 -0.00472 3.11582 D20 1.07192 0.00012 0.00411 -0.01372 -0.00961 1.06231 D21 -1.04584 -0.00007 0.00240 -0.01580 -0.01340 -1.05923 D22 -1.11186 0.00005 0.00218 -0.00993 -0.00776 -1.11962 D23 3.12271 -0.00004 0.00412 -0.01677 -0.01265 3.11006 D24 1.00495 -0.00023 0.00241 -0.01885 -0.01644 0.98851 D25 2.02974 0.00016 0.02358 -0.10825 -0.08466 1.94507 D26 -1.09677 0.00023 0.02138 -0.09428 -0.07291 -1.16968 D27 -2.14233 -0.00033 0.02352 -0.11829 -0.09475 -2.23708 D28 1.01435 -0.00026 0.02132 -0.10432 -0.08300 0.93135 D29 -0.08581 -0.00009 0.02320 -0.11275 -0.08954 -0.17534 D30 3.07087 -0.00002 0.02101 -0.09878 -0.07778 2.99309 D31 -3.12470 -0.00004 -0.00192 0.00605 0.00415 -3.12056 D32 0.02195 -0.00022 -0.00175 0.00814 0.00640 0.02834 D33 0.00131 -0.00013 0.00034 -0.00842 -0.00810 -0.00679 D34 -3.13523 -0.00031 0.00051 -0.00634 -0.00585 -3.14107 Item Value Threshold Converged? Maximum Force 0.003489 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.239402 0.001800 NO RMS Displacement 0.054527 0.001200 NO Predicted change in Energy=-1.487261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.874195 -0.180727 0.147017 2 1 0 -3.743261 -1.153705 -0.286161 3 1 0 -4.803546 0.050274 0.633249 4 6 0 -2.836827 0.904150 -0.055305 5 1 0 -2.781155 1.526562 0.832143 6 1 0 -1.859781 0.458679 -0.207196 7 6 0 -3.174152 1.803215 -1.272359 8 1 0 -4.152219 2.249659 -1.133508 9 1 0 -3.219627 1.189590 -2.166201 10 6 0 -2.133828 2.927765 -1.469024 11 1 0 -1.150073 2.479575 -1.581865 12 1 0 -2.110917 3.560331 -0.588264 13 6 0 -2.450684 3.761774 -2.686829 14 6 0 -2.848460 5.016426 -2.649787 15 1 0 -2.358199 3.259667 -3.634550 16 1 0 -3.079973 5.561750 -3.544737 17 1 0 -2.951352 5.548228 -1.722045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073067 0.000000 3 H 1.074000 1.849076 0.000000 4 C 1.514604 2.260460 2.251931 0.000000 5 H 2.139853 3.059425 2.511782 1.085385 0.000000 6 H 2.142935 2.480627 3.088510 1.084497 1.752007 7 C 2.537857 3.168571 3.059260 1.550267 2.158683 8 H 2.761126 3.531023 2.895333 2.168680 2.503291 9 H 2.767166 3.049552 3.412296 2.164231 3.048913 10 C 3.911929 4.543988 4.452741 2.566676 2.770879 11 H 4.181756 4.648031 4.914886 2.767217 3.065305 12 H 4.200632 4.997794 4.589428 2.804691 2.569629 13 C 5.059683 5.621023 5.507642 3.903850 4.181931 14 C 5.990380 6.667676 6.266048 4.862334 4.930265 15 H 5.332429 5.710337 5.873162 4.311443 4.809770 16 H 6.872837 7.493704 7.127598 5.824818 5.960630 17 H 6.096389 6.899622 6.261433 4.935444 4.767247 6 7 8 9 10 6 H 0.000000 7 C 2.161000 0.000000 8 H 3.053020 1.084070 0.000000 9 H 2.494215 1.085153 1.749266 0.000000 10 C 2.786341 1.544527 2.155528 2.164779 0.000000 11 H 2.545078 2.156421 3.044137 2.507701 1.086914 12 H 3.135048 2.164697 2.486376 3.056066 1.084621 13 C 4.172312 2.521921 2.755816 2.734677 1.509642 14 C 5.264674 3.511141 3.413780 3.875087 2.503479 15 H 4.454290 2.892572 3.239419 2.680172 2.202272 16 H 6.218471 4.393081 4.234818 4.586464 3.484488 17 H 5.421236 3.778489 3.559357 4.389416 2.756664 11 12 13 14 15 11 H 0.000000 12 H 1.754565 0.000000 13 C 2.134613 2.135415 0.000000 14 C 3.234284 2.629460 1.316719 0.000000 15 H 2.506317 3.071059 1.076494 2.072756 0.000000 16 H 4.132455 3.699389 2.090915 1.073272 2.414252 17 H 3.561024 2.437934 2.091147 1.074293 3.040891 16 17 16 H 0.000000 17 H 1.827275 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.034966 -0.469276 -0.048267 2 1 0 -3.606002 -0.489580 0.860016 3 1 0 -3.251153 -1.191042 -0.813638 4 6 0 -1.841926 0.452421 -0.193716 5 1 0 -1.767378 0.794249 -1.221168 6 1 0 -1.969976 1.326176 0.435799 7 6 0 -0.517571 -0.255247 0.191791 8 1 0 -0.382157 -1.134170 -0.428181 9 1 0 -0.579696 -0.589445 1.222329 10 6 0 0.706366 0.671257 0.021104 11 1 0 0.557052 1.563945 0.622929 12 1 0 0.787266 0.979965 -1.015505 13 6 0 1.980005 -0.017582 0.448145 14 6 0 2.945958 -0.376317 -0.371607 15 1 0 2.062945 -0.238055 1.498550 16 1 0 3.825437 -0.881581 -0.020696 17 1 0 2.896462 -0.172000 -1.425130 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1114626 1.3063298 1.2814729 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.5013445965 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.73D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992622 0.121246 -0.000279 -0.000200 Ang= 13.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7699 S= 0.5099 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439135. 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(UHF) = -232.250982004 A.U. after 19 cycles NFock= 19 Conv=0.67D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7687 S= 0.5093 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7687, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003347780 0.002851621 0.000905703 2 1 -0.000601100 0.000020532 -0.000352882 3 1 -0.000173633 -0.000566735 -0.000612224 4 6 -0.003715253 -0.002954468 -0.000072381 5 1 0.000404574 0.000349430 0.000193373 6 1 0.000390751 0.000044733 0.000102650 7 6 -0.000128920 -0.000102518 0.000240067 8 1 -0.000233662 -0.000196283 0.000066870 9 1 -0.000007327 -0.000061746 -0.000075749 10 6 0.000805110 0.000378456 -0.001346634 11 1 0.000150948 0.000159176 0.000399629 12 1 0.000041145 -0.000379961 0.000447342 13 6 -0.000551433 0.000358001 0.000588991 14 6 0.000778926 -0.000465299 -0.000643114 15 1 0.000020546 -0.000349407 -0.000041285 16 1 -0.000275411 0.000427154 0.000237159 17 1 -0.000253041 0.000487314 -0.000037518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003715253 RMS 0.000995147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003421561 RMS 0.000483797 Search for a local minimum. Step number 21 out of a maximum of 87 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 14 19 20 21 DE= -5.50D-07 DEPred=-1.49D-04 R= 3.70D-03 Trust test= 3.70D-03 RLast= 4.58D-01 DXMaxT set to 1.78D-01 ITU= -1 0 0 1 -1 0 0 -1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00040 0.00214 0.00239 0.00241 0.00567 Eigenvalues --- 0.01983 0.02801 0.03545 0.04033 0.04407 Eigenvalues --- 0.04757 0.04844 0.05374 0.05945 0.08227 Eigenvalues --- 0.09007 0.09776 0.12155 0.12676 0.13224 Eigenvalues --- 0.14166 0.15442 0.16013 0.16310 0.18480 Eigenvalues --- 0.20201 0.21780 0.22795 0.26125 0.27854 Eigenvalues --- 0.28488 0.31595 0.36728 0.36977 0.37228 Eigenvalues --- 0.37231 0.37233 0.37241 0.37266 0.37315 Eigenvalues --- 0.37430 0.37620 0.41083 0.47856 0.57443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-4.63432903D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45506 0.27079 0.27414 Iteration 1 RMS(Cart)= 0.03426119 RMS(Int)= 0.00083275 Iteration 2 RMS(Cart)= 0.00098914 RMS(Int)= 0.00007170 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00007170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02780 0.00005 -0.00114 0.00179 0.00066 2.02846 R2 2.02957 -0.00025 -0.00123 0.00151 0.00028 2.02984 R3 2.86219 -0.00342 -0.00391 -0.00813 -0.01204 2.85015 R4 2.05108 0.00038 0.00001 0.00075 0.00075 2.05183 R5 2.04940 0.00032 -0.00098 0.00197 0.00099 2.05039 R6 2.92958 0.00020 0.00222 0.00089 0.00310 2.93268 R7 2.04859 0.00014 0.00017 0.00034 0.00051 2.04910 R8 2.05064 0.00010 -0.00040 0.00100 0.00060 2.05124 R9 2.91873 0.00098 0.00151 0.00006 0.00158 2.92031 R10 2.05397 0.00003 -0.00052 0.00128 0.00075 2.05472 R11 2.04964 0.00014 -0.00045 0.00132 0.00087 2.05051 R12 2.85281 0.00023 0.00596 -0.00713 -0.00117 2.85164 R13 2.48824 0.00034 0.00227 -0.00264 -0.00037 2.48787 R14 2.03428 0.00020 -0.00031 0.00133 0.00103 2.03531 R15 2.02819 0.00008 -0.00004 0.00034 0.00030 2.02849 R16 2.03012 0.00023 0.00025 0.00051 0.00075 2.03087 A1 2.07529 -0.00072 -0.00452 -0.00803 -0.01291 2.06238 A2 2.10827 0.00005 0.00096 -0.00276 -0.00216 2.10612 A3 2.09333 0.00061 -0.00657 0.00627 -0.00065 2.09268 A4 1.91416 0.00014 0.00172 0.00113 0.00284 1.91700 A5 1.91935 -0.00011 -0.00035 0.00198 0.00163 1.92098 A6 1.95114 0.00043 0.00333 0.00005 0.00338 1.95452 A7 1.87953 -0.00010 0.00058 -0.00383 -0.00325 1.87628 A8 1.89704 -0.00022 -0.00355 0.00122 -0.00234 1.89470 A9 1.90107 -0.00015 -0.00189 -0.00073 -0.00262 1.89845 A10 1.91197 -0.00019 -0.00287 0.00136 -0.00150 1.91047 A11 1.90480 0.00002 -0.00175 0.00167 -0.00007 1.90473 A12 1.95589 0.00005 0.00092 -0.00196 -0.00104 1.95485 A13 1.87608 -0.00002 -0.00069 0.00017 -0.00051 1.87557 A14 1.90092 0.00023 0.00390 -0.00059 0.00331 1.90423 A15 1.91246 -0.00009 0.00040 -0.00057 -0.00017 1.91230 A16 1.89929 0.00003 0.00243 -0.00306 -0.00062 1.89867 A17 1.91289 -0.00032 -0.00283 0.00051 -0.00233 1.91056 A18 1.94290 0.00004 0.00224 0.00096 0.00320 1.94610 A19 1.88144 -0.00017 -0.00294 -0.00085 -0.00380 1.87764 A20 1.91137 0.00008 0.00146 -0.00177 -0.00030 1.91107 A21 1.91484 0.00033 -0.00051 0.00409 0.00358 1.91842 A22 2.17381 0.00085 -0.00060 0.00647 0.00588 2.17969 A23 2.02025 -0.00071 0.00184 -0.00726 -0.00541 2.01484 A24 2.08882 -0.00014 -0.00111 0.00075 -0.00035 2.08847 A25 2.12451 0.00039 0.00031 0.00218 0.00249 2.12700 A26 2.12342 0.00030 -0.00015 0.00333 0.00317 2.12659 A27 2.03524 -0.00069 -0.00015 -0.00548 -0.00564 2.02960 D1 -2.55002 -0.00025 -0.03648 -0.06541 -0.10186 -2.65189 D2 -0.48624 -0.00036 -0.03495 -0.06821 -0.10313 -0.58937 D3 1.62777 -0.00034 -0.03535 -0.06774 -0.10307 1.52470 D4 0.71311 0.00033 0.02592 -0.02135 0.00454 0.71765 D5 2.77690 0.00022 0.02745 -0.02416 0.00327 2.78017 D6 -1.39228 0.00024 0.02705 -0.02369 0.00334 -1.38894 D7 1.01149 0.00000 0.00027 0.00582 0.00609 1.01758 D8 -1.03822 0.00013 0.00374 0.00386 0.00761 -1.03061 D9 3.12340 0.00019 0.00383 0.00472 0.00856 3.13195 D10 -1.10385 -0.00029 -0.00161 0.00356 0.00194 -1.10191 D11 3.12962 -0.00017 0.00187 0.00160 0.00347 3.13309 D12 1.00806 -0.00011 0.00196 0.00245 0.00441 1.01247 D13 3.13606 0.00003 0.00071 0.00785 0.00855 -3.13857 D14 1.08635 0.00016 0.00418 0.00589 0.01007 1.09643 D15 -1.03521 0.00022 0.00427 0.00674 0.01102 -1.02419 D16 0.99754 -0.00013 0.00414 0.00186 0.00600 1.00355 D17 -1.05596 0.00024 0.00790 0.00437 0.01226 -1.04370 D18 3.10567 0.00001 0.00899 -0.00176 0.00723 3.11291 D19 3.11582 -0.00019 0.00380 0.00190 0.00570 3.12152 D20 1.06231 0.00018 0.00756 0.00440 0.01196 1.07427 D21 -1.05923 -0.00004 0.00865 -0.00172 0.00693 -1.05231 D22 -1.11962 -0.00014 0.00546 0.00143 0.00690 -1.11272 D23 3.11006 0.00023 0.00922 0.00394 0.01316 3.12322 D24 0.98851 0.00001 0.01032 -0.00218 0.00813 0.99664 D25 1.94507 0.00008 0.05945 0.00401 0.06345 2.00852 D26 -1.16968 0.00000 0.05180 0.00587 0.05769 -1.11199 D27 -2.23708 0.00020 0.06491 -0.00038 0.06452 -2.17256 D28 0.93135 0.00011 0.05727 0.00149 0.05876 0.99011 D29 -0.17534 0.00024 0.06189 -0.00004 0.06184 -0.11350 D30 2.99309 0.00016 0.05424 0.00183 0.05607 3.04917 D31 -3.12056 0.00009 -0.00334 0.00027 -0.00309 -3.12364 D32 0.02834 -0.00012 -0.00448 -0.00441 -0.00890 0.01944 D33 -0.00679 0.00017 0.00461 -0.00178 0.00284 -0.00395 D34 -3.14107 -0.00004 0.00347 -0.00646 -0.00298 3.13914 Item Value Threshold Converged? Maximum Force 0.003422 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.134943 0.001800 NO RMS Displacement 0.034096 0.001200 NO Predicted change in Energy=-1.222693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.848678 -0.195628 0.159257 2 1 0 -3.739218 -1.137784 -0.343313 3 1 0 -4.787937 0.019774 0.633796 4 6 0 -2.837752 0.905497 -0.041544 5 1 0 -2.799763 1.536295 0.841392 6 1 0 -1.848906 0.481778 -0.182674 7 6 0 -3.180707 1.792523 -1.267916 8 1 0 -4.166609 2.224523 -1.136921 9 1 0 -3.212599 1.172053 -2.157998 10 6 0 -2.152670 2.929208 -1.465974 11 1 0 -1.163524 2.491416 -1.576320 12 1 0 -2.135558 3.559263 -0.582717 13 6 0 -2.474433 3.760017 -2.683915 14 6 0 -2.819159 5.030367 -2.659247 15 1 0 -2.426979 3.238821 -3.625251 16 1 0 -3.053814 5.571437 -3.556146 17 1 0 -2.879943 5.583653 -1.739932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073414 0.000000 3 H 1.074147 1.842415 0.000000 4 C 1.508233 2.253598 2.245842 0.000000 5 H 2.136607 3.071938 2.509137 1.085783 0.000000 6 H 2.138898 2.494407 3.085121 1.085021 1.750669 7 C 2.536879 3.123064 3.056524 1.551910 2.158693 8 H 2.763746 3.481033 2.895238 2.169227 2.501130 9 H 2.764926 2.984252 3.406398 2.165858 3.049499 10 C 3.909274 4.507542 4.451794 2.567830 2.771800 11 H 4.176421 4.617966 4.912230 2.770148 3.071623 12 H 4.193389 4.969034 4.587265 2.797932 2.561573 13 C 5.061552 5.573738 5.508986 3.906714 4.180739 14 C 6.026184 6.652529 6.310804 4.885414 4.946048 15 H 5.304637 5.625634 5.837453 4.296056 4.794629 16 H 6.906161 7.470323 7.168246 5.845521 5.973714 17 H 6.159988 6.918570 6.342852 4.977092 4.801122 6 7 8 9 10 6 H 0.000000 7 C 2.160902 0.000000 8 H 3.052785 1.084337 0.000000 9 H 2.497607 1.085470 1.749408 0.000000 10 C 2.780116 1.545361 2.158891 2.165627 0.000000 11 H 2.539812 2.156987 3.046773 2.505549 1.087312 12 H 3.116588 2.164071 2.492758 3.056190 1.085083 13 C 4.170653 2.524858 2.759419 2.742086 1.509025 14 C 5.269199 3.542618 3.464946 3.910579 2.506586 15 H 4.448235 2.866515 3.201078 2.653594 2.198541 16 H 6.223885 4.419534 4.277007 4.618940 3.487442 17 H 5.432975 3.832221 3.647312 4.443833 2.765873 11 12 13 14 15 11 H 0.000000 12 H 1.752825 0.000000 13 C 2.134150 2.137796 0.000000 14 C 3.218715 2.635039 1.316523 0.000000 15 H 2.520526 3.073211 1.077037 2.072825 0.000000 16 H 4.120611 3.705849 2.092298 1.073428 2.416360 17 H 3.540450 2.447735 2.093130 1.074691 3.042670 16 17 16 H 0.000000 17 H 1.824559 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.046373 -0.434224 -0.115474 2 1 0 -3.560149 -0.648571 0.802299 3 1 0 -3.269598 -1.038976 -0.974681 4 6 0 -1.846207 0.479096 -0.130157 5 1 0 -1.764928 0.965173 -1.097652 6 1 0 -1.961356 1.257131 0.617288 7 6 0 -0.527398 -0.289982 0.148565 8 1 0 -0.399569 -1.069140 -0.594644 9 1 0 -0.595283 -0.772851 1.118346 10 6 0 0.704131 0.643112 0.120091 11 1 0 0.561347 1.433819 0.852651 12 1 0 0.781073 1.110674 -0.856060 13 6 0 1.974975 -0.108584 0.431644 14 6 0 2.970732 -0.286047 -0.411094 15 1 0 2.030373 -0.534386 1.419386 16 1 0 3.847557 -0.844157 -0.142881 17 1 0 2.951372 0.121066 -1.405501 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4268762 1.2976317 1.2749111 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4209693806 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.72D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996687 -0.081333 0.000632 0.000038 Ang= -9.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5093 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439163. 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(UHF) = -232.251115652 A.U. after 19 cycles NFock= 19 Conv=0.63D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7681 S= 0.5090 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7681, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093164 0.000832277 0.000386866 2 1 0.000183942 -0.000087993 -0.000294024 3 1 -0.000051922 -0.000228477 -0.000026673 4 6 -0.000652632 -0.000248635 -0.000257157 5 1 0.000108686 0.000009092 0.000026324 6 1 0.000181969 -0.000076518 -0.000002733 7 6 -0.000192848 -0.000389901 0.000162656 8 1 0.000038706 0.000019117 0.000029411 9 1 0.000065095 0.000007544 0.000024938 10 6 0.000580052 0.000242574 0.000070805 11 1 -0.000100139 0.000002218 0.000062603 12 1 -0.000064538 -0.000065455 -0.000062057 13 6 -0.000290687 -0.000200283 -0.000168301 14 6 -0.000057619 0.000199994 0.000015687 15 1 0.000072788 0.000067336 0.000032311 16 1 0.000024805 -0.000027205 -0.000010801 17 1 0.000061178 -0.000055687 0.000010145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832277 RMS 0.000221660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518703 RMS 0.000125480 Search for a local minimum. Step number 22 out of a maximum of 87 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 14 19 20 21 22 DE= -1.34D-04 DEPred=-1.22D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 3.0000D-01 7.0689D-01 Trust test= 1.09D+00 RLast= 2.36D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 0 0 1 -1 0 0 -1 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00050 0.00212 0.00239 0.00241 0.00625 Eigenvalues --- 0.01989 0.02820 0.03548 0.04013 0.04594 Eigenvalues --- 0.04753 0.04853 0.05380 0.05896 0.08175 Eigenvalues --- 0.09013 0.09765 0.12146 0.12850 0.13240 Eigenvalues --- 0.14651 0.15431 0.16011 0.16125 0.17695 Eigenvalues --- 0.20710 0.21712 0.22793 0.25995 0.27746 Eigenvalues --- 0.28125 0.31811 0.36611 0.36906 0.37201 Eigenvalues --- 0.37229 0.37232 0.37234 0.37258 0.37318 Eigenvalues --- 0.37344 0.37556 0.39760 0.47737 0.57851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-2.84189740D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19980 -0.13552 0.13324 -0.19752 Iteration 1 RMS(Cart)= 0.02065863 RMS(Int)= 0.00072781 Iteration 2 RMS(Cart)= 0.00073491 RMS(Int)= 0.00005578 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00005578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02846 0.00023 0.00020 0.00047 0.00067 2.02912 R2 2.02984 -0.00001 0.00006 -0.00036 -0.00030 2.02955 R3 2.85015 -0.00052 -0.00016 -0.00164 -0.00180 2.84835 R4 2.05183 0.00003 -0.00058 -0.00002 -0.00060 2.05124 R5 2.05039 0.00020 0.00020 0.00059 0.00079 2.05118 R6 2.93268 -0.00028 0.00082 -0.00058 0.00024 2.93293 R7 2.04910 -0.00002 -0.00006 -0.00012 -0.00018 2.04892 R8 2.05124 -0.00003 0.00015 -0.00010 0.00005 2.05129 R9 2.92031 0.00028 -0.00024 0.00116 0.00092 2.92123 R10 2.05472 -0.00010 0.00016 -0.00036 -0.00020 2.05452 R11 2.05051 -0.00009 0.00014 -0.00027 -0.00013 2.05038 R12 2.85164 0.00013 -0.00072 0.00029 -0.00043 2.85121 R13 2.48787 0.00011 -0.00022 0.00021 -0.00001 2.48786 R14 2.03531 -0.00006 0.00012 -0.00022 -0.00009 2.03521 R15 2.02849 -0.00001 0.00003 -0.00005 -0.00002 2.02847 R16 2.03087 -0.00002 0.00003 -0.00010 -0.00007 2.03081 A1 2.06238 0.00001 -0.00194 0.00032 -0.00191 2.06047 A2 2.10612 -0.00050 -0.00281 -0.00315 -0.00623 2.09989 A3 2.09268 0.00049 -0.00053 0.00376 0.00295 2.09563 A4 1.91700 0.00006 -0.00030 0.00135 0.00105 1.91806 A5 1.92098 -0.00002 0.00018 -0.00089 -0.00072 1.92026 A6 1.95452 -0.00003 -0.00024 0.00039 0.00014 1.95467 A7 1.87628 -0.00004 0.00050 -0.00057 -0.00008 1.87621 A8 1.89470 0.00006 0.00053 0.00065 0.00118 1.89588 A9 1.89845 -0.00002 -0.00062 -0.00097 -0.00159 1.89686 A10 1.91047 -0.00003 0.00009 0.00018 0.00026 1.91073 A11 1.90473 -0.00003 0.00021 -0.00045 -0.00024 1.90449 A12 1.95485 0.00009 -0.00035 0.00047 0.00012 1.95497 A13 1.87557 0.00004 0.00000 0.00054 0.00054 1.87611 A14 1.90423 -0.00003 0.00014 -0.00017 -0.00004 1.90420 A15 1.91230 -0.00005 -0.00006 -0.00056 -0.00062 1.91168 A16 1.89867 0.00002 -0.00026 0.00008 -0.00019 1.89848 A17 1.91056 0.00001 0.00015 -0.00032 -0.00016 1.91039 A18 1.94610 -0.00018 0.00014 -0.00091 -0.00077 1.94533 A19 1.87764 -0.00001 -0.00007 0.00063 0.00056 1.87820 A20 1.91107 0.00011 -0.00025 0.00086 0.00060 1.91167 A21 1.91842 0.00005 0.00028 -0.00027 0.00001 1.91843 A22 2.17969 -0.00009 0.00052 -0.00060 -0.00008 2.17961 A23 2.01484 0.00007 -0.00058 0.00040 -0.00019 2.01465 A24 2.08847 0.00002 0.00006 0.00022 0.00028 2.08875 A25 2.12700 0.00000 0.00014 -0.00006 0.00008 2.12707 A26 2.12659 -0.00007 0.00029 -0.00056 -0.00027 2.12632 A27 2.02960 0.00007 -0.00042 0.00062 0.00019 2.02979 D1 -2.65189 -0.00002 -0.06912 -0.01621 -0.08530 -2.73719 D2 -0.58937 -0.00005 -0.06859 -0.01663 -0.08519 -0.67456 D3 1.52470 -0.00011 -0.06941 -0.01821 -0.08761 1.43710 D4 0.71765 0.00004 -0.03899 -0.02100 -0.06001 0.65764 D5 2.78017 0.00001 -0.03846 -0.02142 -0.05990 2.72027 D6 -1.38894 -0.00005 -0.03929 -0.02301 -0.06232 -1.45126 D7 1.01758 0.00006 0.00171 0.00412 0.00583 1.02341 D8 -1.03061 0.00004 0.00155 0.00362 0.00517 -1.02544 D9 3.13195 0.00007 0.00172 0.00433 0.00604 3.13799 D10 -1.10191 -0.00003 0.00189 0.00173 0.00362 -1.09829 D11 3.13309 -0.00005 0.00172 0.00124 0.00296 3.13605 D12 1.01247 -0.00002 0.00189 0.00194 0.00383 1.01630 D13 -3.13857 0.00000 0.00135 0.00258 0.00393 -3.13464 D14 1.09643 -0.00002 0.00119 0.00209 0.00327 1.09970 D15 -1.02419 0.00001 0.00135 0.00279 0.00414 -1.02005 D16 1.00355 -0.00002 -0.00002 -0.00020 -0.00022 1.00332 D17 -1.04370 -0.00002 0.00013 -0.00082 -0.00069 -1.04439 D18 3.11291 0.00002 -0.00043 0.00034 -0.00009 3.11282 D19 3.12152 -0.00001 -0.00005 0.00021 0.00016 3.12167 D20 1.07427 -0.00001 0.00010 -0.00041 -0.00031 1.07396 D21 -1.05231 0.00003 -0.00045 0.00075 0.00030 -1.05201 D22 -1.11272 0.00000 -0.00001 0.00044 0.00043 -1.11229 D23 3.12322 -0.00001 0.00014 -0.00018 -0.00004 3.12318 D24 0.99664 0.00003 -0.00041 0.00098 0.00056 0.99721 D25 2.00852 0.00002 -0.00236 0.00300 0.00065 2.00917 D26 -1.11199 -0.00004 -0.00186 0.00161 -0.00025 -1.11225 D27 -2.17256 0.00000 -0.00277 0.00308 0.00032 -2.17225 D28 0.99011 -0.00006 -0.00227 0.00168 -0.00058 0.98952 D29 -0.11350 0.00009 -0.00284 0.00420 0.00136 -0.11214 D30 3.04917 0.00003 -0.00234 0.00280 0.00046 3.04963 D31 -3.12364 -0.00005 0.00043 -0.00127 -0.00083 -3.12448 D32 0.01944 0.00001 -0.00065 0.00087 0.00022 0.01966 D33 -0.00395 0.00002 -0.00009 0.00019 0.00010 -0.00385 D34 3.13914 0.00007 -0.00118 0.00233 0.00115 3.14028 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.117406 0.001800 NO RMS Displacement 0.020649 0.001200 NO Predicted change in Energy=-1.172364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.844534 -0.197987 0.159332 2 1 0 -3.766115 -1.107852 -0.405442 3 1 0 -4.764143 -0.003660 0.678957 4 6 0 -2.839424 0.908044 -0.036495 5 1 0 -2.807562 1.538818 0.846311 6 1 0 -1.847677 0.488903 -0.174109 7 6 0 -3.180338 1.792367 -1.265549 8 1 0 -4.166879 2.223715 -1.138053 9 1 0 -3.208736 1.169997 -2.154451 10 6 0 -2.152580 2.929938 -1.463759 11 1 0 -1.162938 2.492694 -1.570729 12 1 0 -2.138644 3.562118 -0.582054 13 6 0 -2.473202 3.757036 -2.684241 14 6 0 -2.819017 5.027154 -2.663431 15 1 0 -2.423037 3.233391 -3.624020 16 1 0 -3.052106 5.565919 -3.562115 17 1 0 -2.881316 5.582619 -1.745573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073767 0.000000 3 H 1.073990 1.841527 0.000000 4 C 1.507281 2.249158 2.246690 0.000000 5 H 2.136292 3.080677 2.497089 1.085467 0.000000 6 H 2.137858 2.506699 3.078329 1.085439 1.750703 7 C 2.536326 3.081265 3.084681 1.552039 2.159445 8 H 2.766181 3.434629 2.935890 2.169460 2.500905 9 H 2.762102 2.925457 3.438744 2.165814 3.049843 10 C 3.909098 4.475185 4.474091 2.568442 2.775003 11 H 4.174186 4.593295 4.925602 2.770487 3.075184 12 H 4.195009 4.948583 4.604146 2.798721 2.565428 13 C 5.060500 5.525548 5.540970 3.906589 4.182952 14 C 6.026755 6.605590 6.345405 4.885518 4.948425 15 H 5.301769 5.568617 5.871532 4.295457 4.796175 16 H 6.906498 7.417116 7.206801 5.845599 5.975915 17 H 6.162131 6.880496 6.374159 4.977385 4.803710 6 7 8 9 10 6 H 0.000000 7 C 2.160150 0.000000 8 H 3.052451 1.084241 0.000000 9 H 2.497623 1.085495 1.749693 0.000000 10 C 2.777556 1.545847 2.159221 2.165621 0.000000 11 H 2.536651 2.157197 3.046838 2.505105 1.087206 12 H 3.113797 2.164326 2.492828 3.056104 1.085012 13 C 4.168062 2.524411 2.758679 2.741252 1.508796 14 C 5.266493 3.542382 3.464503 3.910065 2.506325 15 H 4.445800 2.865735 3.200072 2.652273 2.198171 16 H 6.221360 4.419315 4.276578 4.618461 3.487210 17 H 5.429904 3.832211 3.647463 4.443604 2.765356 11 12 13 14 15 11 H 0.000000 12 H 1.753040 0.000000 13 C 2.134306 2.137548 0.000000 14 C 3.218708 2.634648 1.316519 0.000000 15 H 2.520413 3.072865 1.076989 2.072949 0.000000 16 H 4.120592 3.705455 2.092331 1.073420 2.416660 17 H 3.539919 2.446991 2.092942 1.074656 3.042606 16 17 16 H 0.000000 17 H 1.824629 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.046991 -0.427844 -0.125288 2 1 0 -3.505709 -0.729575 0.797486 3 1 0 -3.308644 -0.963862 -1.018416 4 6 0 -1.846562 0.483626 -0.115800 5 1 0 -1.767538 1.000337 -1.067116 6 1 0 -1.958571 1.237690 0.656870 7 6 0 -0.527736 -0.294718 0.136598 8 1 0 -0.399372 -1.047629 -0.632966 9 1 0 -0.595970 -0.810329 1.089377 10 6 0 0.704249 0.639001 0.141332 11 1 0 0.560866 1.403653 0.900783 12 1 0 0.781971 1.139685 -0.818108 13 6 0 1.974070 -0.124058 0.427270 14 6 0 2.970526 -0.272171 -0.420291 15 1 0 2.028334 -0.583841 1.399669 16 1 0 3.847082 -0.839399 -0.171029 17 1 0 2.952223 0.170262 -1.399476 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4245191 1.2979023 1.2754406 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4444192728 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.72D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.018150 -0.000348 0.000032 Ang= -2.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7681 S= 0.5090 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439177. 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(UHF) = -232.251125716 A.U. after 17 cycles NFock= 17 Conv=0.65D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5091 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7682, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223944 0.000423565 0.000073709 2 1 0.000174383 -0.000166270 -0.000112456 3 1 -0.000068912 -0.000153648 0.000052029 4 6 -0.000191382 0.000143692 -0.000240856 5 1 0.000119396 -0.000005897 0.000040434 6 1 0.000114511 -0.000048142 -0.000007369 7 6 -0.000023791 -0.000252580 0.000227932 8 1 0.000000003 -0.000000893 0.000005451 9 1 0.000021846 0.000008923 0.000004355 10 6 0.000254661 0.000013850 0.000168190 11 1 -0.000042323 0.000015005 0.000051101 12 1 -0.000018057 -0.000060847 -0.000020446 13 6 -0.000150163 -0.000144887 -0.000230842 14 6 0.000004244 0.000214804 -0.000013130 15 1 0.000024557 0.000071886 -0.000014928 16 1 -0.000009398 -0.000030285 -0.000004723 17 1 0.000014370 -0.000028276 0.000021550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423565 RMS 0.000129436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311807 RMS 0.000080509 Search for a local minimum. Step number 23 out of a maximum of 87 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 14 20 21 22 23 DE= -1.01D-05 DEPred=-1.17D-05 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4934D-01 Trust test= 8.58D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 1 -1 0 0 1 -1 0 0 -1 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00061 0.00211 0.00239 0.00240 0.00745 Eigenvalues --- 0.01992 0.02827 0.03548 0.04036 0.04604 Eigenvalues --- 0.04703 0.04762 0.05363 0.05803 0.08170 Eigenvalues --- 0.08967 0.09779 0.12146 0.12788 0.13191 Eigenvalues --- 0.14719 0.15369 0.15682 0.16016 0.16672 Eigenvalues --- 0.20578 0.21553 0.22734 0.26035 0.27766 Eigenvalues --- 0.28124 0.32318 0.36118 0.36871 0.37126 Eigenvalues --- 0.37229 0.37233 0.37234 0.37248 0.37285 Eigenvalues --- 0.37316 0.37629 0.39445 0.47367 0.57939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.07152849D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37872 -0.57496 0.14924 -0.14867 0.19567 Iteration 1 RMS(Cart)= 0.00778388 RMS(Int)= 0.00013372 Iteration 2 RMS(Cart)= 0.00011197 RMS(Int)= 0.00006336 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02912 0.00021 0.00009 0.00013 0.00022 2.02935 R2 2.02955 0.00006 -0.00013 0.00002 -0.00011 2.02944 R3 2.84835 0.00000 -0.00052 0.00042 -0.00009 2.84826 R4 2.05124 0.00003 0.00038 -0.00003 0.00035 2.05159 R5 2.05118 0.00012 0.00014 0.00011 0.00025 2.05144 R6 2.93293 -0.00028 -0.00081 -0.00043 -0.00124 2.93169 R7 2.04892 0.00000 -0.00001 0.00004 0.00003 2.04895 R8 2.05129 -0.00001 -0.00012 0.00007 -0.00005 2.05124 R9 2.92123 0.00010 0.00056 -0.00023 0.00033 2.92156 R10 2.05452 -0.00005 -0.00021 0.00005 -0.00016 2.05436 R11 2.05038 -0.00005 -0.00017 0.00005 -0.00012 2.05026 R12 2.85121 0.00027 0.00035 0.00044 0.00079 2.85200 R13 2.48786 0.00015 0.00014 0.00003 0.00017 2.48803 R14 2.03521 -0.00002 -0.00014 0.00006 -0.00008 2.03513 R15 2.02847 -0.00001 -0.00003 0.00000 -0.00003 2.02844 R16 2.03081 0.00000 -0.00006 0.00005 -0.00001 2.03080 A1 2.06047 -0.00001 0.00131 -0.00004 0.00159 2.06206 A2 2.09989 -0.00028 0.00050 -0.00032 0.00049 2.10038 A3 2.09563 0.00031 0.00190 0.00065 0.00287 2.09850 A4 1.91806 0.00006 0.00068 0.00031 0.00100 1.91905 A5 1.92026 0.00000 -0.00042 -0.00014 -0.00056 1.91970 A6 1.95467 -0.00008 0.00023 -0.00013 0.00010 1.95476 A7 1.87621 -0.00005 -0.00061 -0.00036 -0.00097 1.87524 A8 1.89588 0.00005 0.00000 0.00026 0.00027 1.89615 A9 1.89686 0.00001 0.00008 0.00004 0.00013 1.89699 A10 1.91073 -0.00002 0.00010 0.00001 0.00011 1.91084 A11 1.90449 -0.00001 -0.00024 0.00024 -0.00001 1.90449 A12 1.95497 0.00005 0.00036 -0.00006 0.00031 1.95528 A13 1.87611 0.00001 0.00022 -0.00020 0.00002 1.87613 A14 1.90420 -0.00001 -0.00026 0.00003 -0.00023 1.90397 A15 1.91168 -0.00003 -0.00018 -0.00003 -0.00022 1.91146 A16 1.89848 0.00001 0.00011 -0.00013 -0.00002 1.89846 A17 1.91039 -0.00002 -0.00015 -0.00009 -0.00024 1.91016 A18 1.94533 -0.00006 -0.00049 0.00027 -0.00022 1.94511 A19 1.87820 -0.00001 0.00035 -0.00033 0.00001 1.87822 A20 1.91167 0.00005 0.00044 -0.00004 0.00040 1.91207 A21 1.91843 0.00004 -0.00022 0.00029 0.00007 1.91849 A22 2.17961 -0.00007 -0.00048 0.00010 -0.00038 2.17924 A23 2.01465 0.00010 0.00041 0.00010 0.00051 2.01516 A24 2.08875 -0.00003 0.00008 -0.00019 -0.00011 2.08864 A25 2.12707 -0.00001 -0.00010 0.00002 -0.00008 2.12699 A26 2.12632 -0.00003 -0.00036 0.00013 -0.00023 2.12609 A27 2.02979 0.00004 0.00045 -0.00014 0.00031 2.03010 D1 -2.73719 0.00008 0.03981 -0.00171 0.03808 -2.69911 D2 -0.67456 0.00005 0.03922 -0.00204 0.03716 -0.63740 D3 1.43710 0.00002 0.03918 -0.00217 0.03700 1.47409 D4 0.65764 0.00000 0.01699 -0.00300 0.01401 0.67165 D5 2.72027 -0.00003 0.01640 -0.00333 0.01309 2.73335 D6 -1.45126 -0.00006 0.01636 -0.00346 0.01292 -1.43833 D7 1.02341 0.00003 0.00049 -0.00036 0.00012 1.02353 D8 -1.02544 0.00003 0.00030 -0.00027 0.00003 -1.02540 D9 3.13799 0.00005 0.00046 -0.00035 0.00011 3.13811 D10 -1.09829 -0.00003 -0.00052 -0.00085 -0.00137 -1.09966 D11 3.13605 -0.00003 -0.00070 -0.00076 -0.00146 3.13459 D12 1.01630 -0.00002 -0.00054 -0.00084 -0.00138 1.01492 D13 -3.13464 -0.00001 0.00016 -0.00059 -0.00043 -3.13507 D14 1.09970 -0.00001 -0.00003 -0.00049 -0.00052 1.09918 D15 -1.02005 0.00000 0.00013 -0.00058 -0.00044 -1.02050 D16 1.00332 -0.00002 -0.00014 0.00046 0.00032 1.00364 D17 -1.04439 0.00000 -0.00054 0.00099 0.00045 -1.04395 D18 3.11282 0.00001 0.00017 0.00050 0.00067 3.11349 D19 3.12167 -0.00001 0.00004 0.00047 0.00050 3.12218 D20 1.07396 0.00001 -0.00036 0.00099 0.00063 1.07459 D21 -1.05201 0.00001 0.00035 0.00051 0.00085 -1.05116 D22 -1.11229 -0.00002 0.00005 0.00022 0.00028 -1.11202 D23 3.12318 0.00001 -0.00034 0.00075 0.00040 3.12358 D24 0.99721 0.00001 0.00036 0.00026 0.00063 0.99783 D25 2.00917 0.00001 0.00127 0.00196 0.00323 2.01240 D26 -1.11225 -0.00002 0.00063 0.00112 0.00175 -1.11050 D27 -2.17225 0.00001 0.00139 0.00195 0.00334 -2.16891 D28 0.98952 -0.00002 0.00074 0.00111 0.00185 0.99137 D29 -0.11214 0.00004 0.00194 0.00170 0.00363 -0.10851 D30 3.04963 0.00001 0.00129 0.00086 0.00215 3.05178 D31 -3.12448 0.00000 -0.00068 0.00032 -0.00036 -3.12483 D32 0.01966 -0.00001 0.00082 -0.00195 -0.00113 0.01853 D33 -0.00385 0.00003 0.00000 0.00119 0.00119 -0.00266 D34 3.14028 0.00002 0.00150 -0.00108 0.00042 3.14071 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.043410 0.001800 NO RMS Displacement 0.007783 0.001200 NO Predicted change in Energy=-6.965897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846885 -0.197278 0.157515 2 1 0 -3.750283 -1.120485 -0.382470 3 1 0 -4.772180 -0.002620 0.666702 4 6 0 -2.841165 0.908144 -0.038237 5 1 0 -2.807029 1.538637 0.844915 6 1 0 -1.849871 0.487800 -0.176495 7 6 0 -3.181686 1.792873 -1.266280 8 1 0 -4.167838 2.225018 -1.138343 9 1 0 -3.210819 1.170917 -2.155418 10 6 0 -2.153225 2.929994 -1.464798 11 1 0 -1.164039 2.492171 -1.572736 12 1 0 -2.138272 3.561500 -0.582702 13 6 0 -2.474896 3.758199 -2.684770 14 6 0 -2.816581 5.029506 -2.662604 15 1 0 -2.427922 3.235124 -3.624983 16 1 0 -3.050340 5.569244 -3.560509 17 1 0 -2.875218 5.584470 -1.744207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073885 0.000000 3 H 1.073934 1.842460 0.000000 4 C 1.507233 2.249518 2.248388 0.000000 5 H 2.137105 3.076871 2.503807 1.085654 0.000000 6 H 2.137513 2.498114 3.080809 1.085573 1.750340 7 C 2.535820 3.097108 3.080566 1.551383 2.159201 8 H 2.765823 3.455154 2.930151 2.168975 2.501247 9 H 2.761557 2.947013 3.432113 2.165213 3.049634 10 C 3.908991 4.486469 4.472409 2.568309 2.774547 11 H 4.174275 4.599639 4.925216 2.770664 3.074684 12 H 4.194722 4.955771 4.604502 2.798357 2.564626 13 C 5.060310 5.543353 5.536573 3.906546 4.182756 14 C 6.027758 6.625195 6.342787 4.886055 4.948631 15 H 5.301144 5.588726 5.864904 4.295387 4.796018 16 H 6.907312 7.439243 7.202758 5.846025 5.976016 17 H 6.163545 6.897571 6.373894 4.977903 4.803849 6 7 8 9 10 6 H 0.000000 7 C 2.159763 0.000000 8 H 3.052220 1.084257 0.000000 9 H 2.496991 1.085470 1.749702 0.000000 10 C 2.777779 1.546022 2.159220 2.165598 0.000000 11 H 2.537195 2.157274 3.046782 2.504904 1.087119 12 H 3.113810 2.164263 2.492802 3.055926 1.084950 13 C 4.168646 2.524712 2.758285 2.741501 1.509215 14 C 5.267101 3.543842 3.466183 3.911697 2.506538 15 H 4.446796 2.865611 3.198594 2.652075 2.198855 16 H 6.222037 4.420601 4.277796 4.620100 3.487473 17 H 5.430018 3.833868 3.650186 4.445354 2.765066 11 12 13 14 15 11 H 0.000000 12 H 1.752930 0.000000 13 C 2.134899 2.137919 0.000000 14 C 3.218195 2.634603 1.316610 0.000000 15 H 2.522122 3.073417 1.076947 2.072929 0.000000 16 H 4.120407 3.705434 2.092353 1.073403 2.416543 17 H 3.538340 2.446342 2.092889 1.074652 3.042502 16 17 16 H 0.000000 17 H 1.824789 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.046638 -0.429085 -0.124383 2 1 0 -3.526706 -0.700326 0.797133 3 1 0 -3.303551 -0.978859 -1.010429 4 6 0 -1.846218 0.482344 -0.118062 5 1 0 -1.766649 0.996829 -1.070752 6 1 0 -1.958881 1.239120 0.652045 7 6 0 -0.527969 -0.294619 0.137545 8 1 0 -0.399198 -1.050432 -0.629123 9 1 0 -0.596432 -0.806588 1.092242 10 6 0 0.704366 0.638940 0.139253 11 1 0 0.561028 1.406173 0.895981 12 1 0 0.782063 1.136239 -0.821879 13 6 0 1.974209 -0.123983 0.427650 14 6 0 2.971885 -0.272024 -0.418630 15 1 0 2.028079 -0.582322 1.400706 16 1 0 3.848384 -0.838654 -0.167881 17 1 0 2.954054 0.169386 -1.398280 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4447555 1.2973252 1.2748886 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4283856142 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.72D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002044 0.000133 0.000039 Ang= 0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7683 S= 0.5091 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439177. 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(UHF) = -232.251126884 A.U. after 18 cycles NFock= 18 Conv=0.28D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7683 S= 0.5091 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7683, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075727 -0.000022754 0.000155203 2 1 -0.000022821 0.000011382 -0.000081062 3 1 -0.000035457 0.000006704 -0.000030356 4 6 0.000012137 0.000037510 -0.000027281 5 1 -0.000021864 -0.000011204 -0.000007462 6 1 -0.000007175 -0.000014583 0.000003150 7 6 -0.000029202 -0.000010618 -0.000003324 8 1 -0.000004597 -0.000010190 0.000000153 9 1 -0.000002664 0.000003105 0.000002748 10 6 0.000020697 -0.000009067 0.000010988 11 1 0.000009654 0.000011494 -0.000003079 12 1 -0.000004982 0.000001068 -0.000013973 13 6 0.000036727 -0.000032143 -0.000013497 14 6 -0.000045776 0.000035765 0.000010219 15 1 -0.000001106 0.000003827 0.000000886 16 1 0.000004400 -0.000002288 -0.000003000 17 1 0.000016304 0.000001991 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155203 RMS 0.000031806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048972 RMS 0.000014641 Search for a local minimum. Step number 24 out of a maximum of 87 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 14 19 20 21 22 23 24 DE= -1.17D-06 DEPred=-6.97D-07 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-02 DXNew= 8.4853D-01 2.0805D-01 Trust test= 1.68D+00 RLast= 6.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 0 0 1 -1 0 0 -1 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00063 0.00211 0.00239 0.00240 0.00757 Eigenvalues --- 0.02013 0.02834 0.03545 0.04032 0.04517 Eigenvalues --- 0.04685 0.04768 0.05377 0.05832 0.08174 Eigenvalues --- 0.09022 0.09746 0.12152 0.12813 0.13073 Eigenvalues --- 0.14579 0.14836 0.15545 0.16017 0.16398 Eigenvalues --- 0.20454 0.21648 0.22657 0.26006 0.27544 Eigenvalues --- 0.28266 0.31200 0.36292 0.36861 0.37094 Eigenvalues --- 0.37229 0.37233 0.37235 0.37243 0.37275 Eigenvalues --- 0.37318 0.37590 0.39499 0.45499 0.56843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.36189968D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83533 0.36382 -0.20717 -0.00201 0.01003 Iteration 1 RMS(Cart)= 0.00548693 RMS(Int)= 0.00005477 Iteration 2 RMS(Cart)= 0.00005409 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02935 0.00003 0.00007 0.00012 0.00019 2.02953 R2 2.02944 0.00002 -0.00007 0.00008 0.00001 2.02945 R3 2.84826 0.00000 -0.00026 0.00023 -0.00003 2.84823 R4 2.05159 -0.00001 -0.00021 0.00000 -0.00020 2.05139 R5 2.05144 0.00000 0.00009 0.00004 0.00012 2.05156 R6 2.93169 0.00001 0.00028 -0.00017 0.00011 2.93180 R7 2.04895 0.00000 -0.00005 0.00002 -0.00002 2.04892 R8 2.05124 0.00000 0.00000 0.00002 0.00003 2.05127 R9 2.92156 0.00003 0.00013 -0.00002 0.00011 2.92167 R10 2.05436 0.00000 -0.00003 0.00004 0.00001 2.05436 R11 2.05026 -0.00001 -0.00003 0.00000 -0.00002 2.05024 R12 2.85200 0.00001 -0.00009 0.00005 -0.00004 2.85196 R13 2.48803 0.00004 0.00002 0.00004 0.00006 2.48809 R14 2.03513 0.00000 -0.00002 0.00002 0.00000 2.03513 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R16 2.03080 0.00000 -0.00002 0.00001 0.00000 2.03079 A1 2.06206 0.00000 -0.00062 -0.00008 -0.00069 2.06137 A2 2.10038 -0.00004 -0.00136 -0.00031 -0.00165 2.09874 A3 2.09850 0.00002 -0.00004 0.00016 0.00013 2.09863 A4 1.91905 -0.00001 0.00003 -0.00002 0.00002 1.91907 A5 1.91970 -0.00001 -0.00008 -0.00015 -0.00023 1.91947 A6 1.95476 0.00000 0.00003 -0.00008 -0.00005 1.95471 A7 1.87524 0.00001 0.00022 -0.00005 0.00017 1.87541 A8 1.89615 0.00001 0.00016 0.00020 0.00036 1.89651 A9 1.89699 0.00000 -0.00036 0.00011 -0.00025 1.89673 A10 1.91084 0.00000 -0.00001 0.00004 0.00003 1.91087 A11 1.90449 0.00000 -0.00008 0.00004 -0.00004 1.90445 A12 1.95528 0.00000 0.00000 -0.00001 -0.00001 1.95527 A13 1.87613 0.00000 0.00009 -0.00011 -0.00002 1.87611 A14 1.90397 0.00001 0.00007 0.00006 0.00014 1.90410 A15 1.91146 0.00000 -0.00008 -0.00002 -0.00010 1.91136 A16 1.89846 0.00001 0.00002 0.00009 0.00011 1.89857 A17 1.91016 0.00000 -0.00002 0.00001 -0.00001 1.91015 A18 1.94511 0.00000 -0.00011 0.00009 -0.00002 1.94509 A19 1.87822 0.00000 0.00010 -0.00007 0.00003 1.87824 A20 1.91207 -0.00001 0.00008 -0.00009 0.00000 1.91206 A21 1.91849 -0.00001 -0.00006 -0.00004 -0.00010 1.91839 A22 2.17924 -0.00001 -0.00003 0.00001 -0.00002 2.17922 A23 2.01516 0.00001 -0.00002 0.00002 0.00000 2.01516 A24 2.08864 0.00000 0.00006 -0.00004 0.00002 2.08865 A25 2.12699 0.00000 0.00000 -0.00002 -0.00002 2.12698 A26 2.12609 0.00000 -0.00005 0.00005 0.00000 2.12609 A27 2.03010 0.00000 0.00005 -0.00003 0.00002 2.03012 D1 -2.69911 -0.00004 -0.02473 0.00021 -0.02453 -2.72364 D2 -0.63740 -0.00004 -0.02449 0.00005 -0.02445 -0.66185 D3 1.47409 -0.00005 -0.02498 0.00002 -0.02496 1.44913 D4 0.67165 0.00003 -0.01494 0.00140 -0.01354 0.65811 D5 2.73335 0.00003 -0.01470 0.00124 -0.01346 2.71990 D6 -1.43833 0.00002 -0.01519 0.00122 -0.01397 -1.45231 D7 1.02353 0.00000 0.00111 0.00015 0.00126 1.02479 D8 -1.02540 0.00000 0.00105 0.00024 0.00128 -1.02412 D9 3.13811 0.00001 0.00120 0.00024 0.00144 3.13955 D10 -1.09966 0.00000 0.00094 0.00008 0.00103 -1.09863 D11 3.13459 0.00001 0.00087 0.00017 0.00105 3.13564 D12 1.01492 0.00001 0.00103 0.00018 0.00121 1.01613 D13 -3.13507 -0.00001 0.00079 -0.00003 0.00076 -3.13431 D14 1.09918 -0.00001 0.00072 0.00006 0.00079 1.09996 D15 -1.02050 0.00000 0.00088 0.00007 0.00095 -1.01955 D16 1.00364 0.00000 -0.00009 -0.00018 -0.00027 1.00337 D17 -1.04395 -0.00001 -0.00021 -0.00015 -0.00036 -1.04431 D18 3.11349 0.00000 -0.00004 -0.00017 -0.00021 3.11328 D19 3.12218 0.00000 -0.00005 -0.00010 -0.00015 3.12203 D20 1.07459 -0.00001 -0.00017 -0.00007 -0.00024 1.07435 D21 -1.05116 0.00000 0.00000 -0.00009 -0.00009 -1.05125 D22 -1.11202 0.00000 0.00006 -0.00021 -0.00014 -1.11216 D23 3.12358 0.00000 -0.00005 -0.00018 -0.00024 3.12334 D24 0.99783 0.00000 0.00011 -0.00020 -0.00009 0.99774 D25 2.01240 -0.00001 -0.00006 -0.00017 -0.00024 2.01217 D26 -1.11050 0.00000 -0.00007 0.00016 0.00009 -1.11041 D27 -2.16891 0.00000 -0.00005 -0.00006 -0.00011 -2.16902 D28 0.99137 0.00001 -0.00006 0.00027 0.00021 0.99158 D29 -0.10851 0.00000 0.00007 -0.00022 -0.00015 -0.10865 D30 3.05178 0.00000 0.00007 0.00011 0.00018 3.05195 D31 -3.12483 0.00000 -0.00012 0.00013 0.00001 -3.12482 D32 0.01853 0.00002 0.00024 0.00035 0.00058 0.01912 D33 -0.00266 -0.00001 -0.00012 -0.00021 -0.00033 -0.00299 D34 3.14071 0.00001 0.00024 0.00000 0.00025 3.14095 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.032173 0.001800 NO RMS Displacement 0.005486 0.001200 NO Predicted change in Energy=-1.172142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.845468 -0.198066 0.158002 2 1 0 -3.758413 -1.111881 -0.399496 3 1 0 -4.766111 -0.007883 0.677222 4 6 0 -2.841096 0.908745 -0.036700 5 1 0 -2.808654 1.539156 0.846442 6 1 0 -1.849140 0.489520 -0.174121 7 6 0 -3.181409 1.792723 -1.265416 8 1 0 -4.167814 2.224482 -1.138238 9 1 0 -3.209808 1.170257 -2.154238 10 6 0 -2.153184 2.930102 -1.464129 11 1 0 -1.163730 2.492656 -1.571154 12 1 0 -2.139065 3.562294 -0.582524 13 6 0 -2.474455 3.757333 -2.684842 14 6 0 -2.816852 5.028500 -2.663707 15 1 0 -2.426849 3.233600 -3.624654 16 1 0 -3.050292 5.567531 -3.562120 17 1 0 -2.875909 5.584143 -1.745750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073984 0.000000 3 H 1.073938 1.842170 0.000000 4 C 1.507217 2.248560 2.248460 0.000000 5 H 2.137024 3.079351 2.500720 1.085547 0.000000 6 H 2.137382 2.502119 3.079109 1.085638 1.750415 7 C 2.535810 3.085365 3.086633 1.551442 2.159441 8 H 2.766385 3.441609 2.938929 2.169039 2.501188 9 H 2.760946 2.930571 3.439078 2.165249 3.049769 10 C 3.909037 4.477481 4.477111 2.568396 2.775448 11 H 4.173929 4.593240 4.927986 2.770718 3.075665 12 H 4.195294 4.950121 4.608090 2.798588 2.565810 13 C 5.060298 5.529974 5.543646 3.906601 4.183535 14 C 6.028025 6.611919 6.350320 4.886116 4.949418 15 H 5.300688 5.572963 5.872435 4.295342 4.796625 16 H 6.907512 7.424162 7.211192 5.846079 5.976756 17 H 6.164273 6.886796 6.380785 4.978093 4.804779 6 7 8 9 10 6 H 0.000000 7 C 2.159676 0.000000 8 H 3.052190 1.084244 0.000000 9 H 2.497134 1.085484 1.749692 0.000000 10 C 2.777230 1.546080 2.159361 2.165585 0.000000 11 H 2.536542 2.157409 3.046943 2.505027 1.087122 12 H 3.113324 2.164302 2.492866 3.055915 1.084939 13 C 4.168134 2.524727 2.758457 2.741395 1.509194 14 C 5.266578 3.543779 3.466219 3.911523 2.506535 15 H 4.446335 2.865570 3.198679 2.651892 2.198834 16 H 6.221535 4.420545 4.277854 4.619913 3.487463 17 H 5.429499 3.833917 3.650399 4.445306 2.765063 11 12 13 14 15 11 H 0.000000 12 H 1.752939 0.000000 13 C 2.134879 2.137818 0.000000 14 C 3.218228 2.634479 1.316642 0.000000 15 H 2.522167 3.073339 1.076944 2.072965 0.000000 16 H 4.120427 3.705307 2.092372 1.073403 2.416573 17 H 3.538267 2.446203 2.092915 1.074650 3.042530 16 17 16 H 0.000000 17 H 1.824798 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.046987 -0.427332 -0.126896 2 1 0 -3.511434 -0.723058 0.795208 3 1 0 -3.312208 -0.960317 -1.020723 4 6 0 -1.846335 0.483700 -0.114299 5 1 0 -1.767495 1.005820 -1.062764 6 1 0 -1.958284 1.234142 0.662177 7 6 0 -0.528117 -0.295663 0.134428 8 1 0 -0.399414 -1.044693 -0.638862 9 1 0 -0.596667 -0.816044 1.084575 10 6 0 0.704327 0.637794 0.144614 11 1 0 0.560969 1.398421 0.907980 12 1 0 0.782334 1.143419 -0.812126 13 6 0 1.974028 -0.127745 0.426532 14 6 0 2.971770 -0.268610 -0.420943 15 1 0 2.027619 -0.594718 1.395487 16 1 0 3.848169 -0.837503 -0.175016 17 1 0 2.954292 0.181674 -1.396551 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4413593 1.2974100 1.2750084 Standard basis: 3-21G (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted basis functions of A symmetry. 76 basis functions, 123 primitive gaussians, 76 cartesian basis functions 24 alpha electrons 23 beta electrons nuclear repulsion energy 219.4313275924 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 76 RedAO= T EigKep= 9.72D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Monday\hexadiene_anti_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004627 -0.000091 -0.000002 Ang= -0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7683 S= 0.5091 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=9439163. 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(UHF) = -232.251128124 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7683 S= 0.5091 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7683, after 0.7503 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005582 0.000014499 0.000018865 2 1 0.000003063 -0.000021500 -0.000018224 3 1 -0.000023386 -0.000006496 0.000003133 4 6 0.000023100 0.000040575 -0.000020928 5 1 0.000003100 -0.000003176 0.000003217 6 1 0.000002068 -0.000004553 -0.000000665 7 6 -0.000000839 -0.000019042 0.000016218 8 1 0.000000312 0.000001110 -0.000000472 9 1 0.000000851 0.000000943 0.000000318 10 6 0.000008160 -0.000003444 0.000018798 11 1 -0.000002157 -0.000001985 0.000002833 12 1 -0.000000179 -0.000004277 -0.000001185 13 6 -0.000015938 -0.000008839 -0.000018392 14 6 0.000014755 0.000016279 -0.000001320 15 1 0.000002545 0.000007526 -0.000003287 16 1 -0.000005292 -0.000003976 -0.000000878 17 1 -0.000004581 -0.000003643 0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040575 RMS 0.000011784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028002 RMS 0.000007714 Search for a local minimum. Step number 25 out of a maximum of 87 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 14 20 21 22 23 24 25 DE= -1.24D-06 DEPred=-1.17D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 8.4853D-01 1.4690D-01 Trust test= 1.06D+00 RLast= 4.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 -1 0 0 1 -1 0 0 -1 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00065 0.00221 0.00239 0.00240 0.00737 Eigenvalues --- 0.02031 0.02837 0.03545 0.04047 0.04509 Eigenvalues --- 0.04695 0.04757 0.05376 0.05847 0.08169 Eigenvalues --- 0.09039 0.09758 0.12154 0.12822 0.13025 Eigenvalues --- 0.14494 0.14888 0.15544 0.16017 0.16351 Eigenvalues --- 0.20516 0.21639 0.22651 0.26004 0.27525 Eigenvalues --- 0.28497 0.31019 0.36251 0.36875 0.37091 Eigenvalues --- 0.37229 0.37233 0.37235 0.37244 0.37275 Eigenvalues --- 0.37316 0.37575 0.39417 0.44846 0.56585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.13883563D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.20597 -0.15809 -0.08721 0.03882 0.00051 Iteration 1 RMS(Cart)= 0.00019269 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 0.00003 0.00002 0.00003 0.00006 2.02959 R2 2.02945 0.00002 0.00001 0.00003 0.00004 2.02948 R3 2.84823 0.00003 0.00007 0.00002 0.00008 2.84831 R4 2.05139 0.00000 0.00000 0.00001 0.00000 2.05139 R5 2.05156 0.00000 0.00001 0.00000 0.00000 2.05156 R6 2.93180 -0.00002 -0.00005 -0.00004 -0.00008 2.93172 R7 2.04892 0.00000 0.00000 0.00000 0.00000 2.04893 R8 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R9 2.92167 0.00000 0.00000 -0.00001 -0.00001 2.92166 R10 2.05436 0.00000 0.00000 -0.00001 -0.00001 2.05436 R11 2.05024 0.00000 -0.00001 0.00000 -0.00001 2.05023 R12 2.85196 0.00002 0.00005 0.00002 0.00007 2.85203 R13 2.48809 0.00001 0.00002 -0.00001 0.00001 2.48810 R14 2.03513 0.00000 0.00000 0.00000 0.00000 2.03513 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R16 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A1 2.06137 -0.00001 0.00002 -0.00007 -0.00005 2.06132 A2 2.09874 -0.00001 -0.00007 -0.00002 -0.00009 2.09865 A3 2.09863 0.00002 0.00005 0.00001 0.00005 2.09869 A4 1.91907 0.00000 0.00001 0.00001 0.00002 1.91909 A5 1.91947 0.00000 -0.00005 0.00000 -0.00005 1.91942 A6 1.95471 -0.00002 -0.00001 -0.00005 -0.00006 1.95464 A7 1.87541 0.00000 -0.00001 0.00001 0.00000 1.87541 A8 1.89651 0.00001 0.00004 0.00002 0.00006 1.89657 A9 1.89673 0.00001 0.00002 0.00003 0.00004 1.89678 A10 1.91087 0.00000 0.00000 0.00001 0.00002 1.91088 A11 1.90445 0.00000 0.00000 0.00000 0.00001 1.90446 A12 1.95527 0.00000 0.00001 0.00001 0.00002 1.95529 A13 1.87611 0.00000 -0.00002 0.00002 0.00000 1.87611 A14 1.90410 0.00000 0.00002 -0.00005 -0.00003 1.90407 A15 1.91136 0.00000 -0.00001 0.00000 -0.00001 1.91135 A16 1.89857 0.00000 0.00003 -0.00005 -0.00002 1.89855 A17 1.91015 0.00000 0.00000 -0.00001 -0.00001 1.91014 A18 1.94509 0.00000 0.00001 -0.00003 -0.00001 1.94508 A19 1.87824 0.00000 -0.00001 0.00002 0.00000 1.87825 A20 1.91206 0.00000 -0.00001 0.00004 0.00003 1.91209 A21 1.91839 0.00000 -0.00002 0.00003 0.00001 1.91840 A22 2.17922 -0.00001 -0.00002 -0.00001 -0.00003 2.17919 A23 2.01516 0.00001 0.00003 0.00002 0.00005 2.01521 A24 2.08865 0.00000 -0.00001 -0.00001 -0.00002 2.08863 A25 2.12698 0.00000 -0.00001 0.00000 -0.00001 2.12696 A26 2.12609 0.00000 0.00000 -0.00001 -0.00001 2.12607 A27 2.03012 0.00000 0.00001 0.00001 0.00003 2.03014 D1 -2.72364 0.00000 0.00018 0.00006 0.00024 -2.72339 D2 -0.66185 0.00000 0.00015 0.00008 0.00022 -0.66163 D3 1.44913 0.00000 0.00013 0.00007 0.00020 1.44933 D4 0.65811 0.00000 0.00024 0.00044 0.00068 0.65879 D5 2.71990 0.00000 0.00021 0.00045 0.00066 2.72055 D6 -1.45231 0.00000 0.00019 0.00044 0.00063 -1.45167 D7 1.02479 0.00000 0.00003 -0.00007 -0.00003 1.02476 D8 -1.02412 0.00000 0.00006 -0.00010 -0.00004 -1.02417 D9 3.13955 0.00000 0.00006 -0.00011 -0.00005 3.13950 D10 -1.09863 0.00000 0.00000 -0.00006 -0.00005 -1.09869 D11 3.13564 0.00000 0.00003 -0.00009 -0.00006 3.13558 D12 1.01613 0.00000 0.00003 -0.00010 -0.00007 1.01606 D13 -3.13431 0.00000 -0.00002 -0.00009 -0.00011 -3.13442 D14 1.09996 0.00000 0.00000 -0.00012 -0.00012 1.09984 D15 -1.01955 0.00000 0.00001 -0.00013 -0.00013 -1.01968 D16 1.00337 0.00000 -0.00003 0.00002 -0.00001 1.00336 D17 -1.04431 0.00000 -0.00003 0.00004 0.00000 -1.04430 D18 3.11328 0.00000 -0.00001 0.00002 0.00001 3.11329 D19 3.12203 0.00000 -0.00001 0.00002 0.00000 3.12203 D20 1.07435 0.00000 -0.00001 0.00003 0.00001 1.07437 D21 -1.05125 0.00000 0.00001 0.00001 0.00002 -1.05123 D22 -1.11216 0.00000 -0.00004 0.00001 -0.00003 -1.11219 D23 3.12334 0.00000 -0.00003 0.00002 -0.00001 3.12333 D24 0.99774 0.00000 -0.00001 0.00001 -0.00001 0.99773 D25 2.01217 0.00000 0.00005 -0.00019 -0.00014 2.01203 D26 -1.11041 0.00000 0.00008 -0.00035 -0.00027 -1.11068 D27 -2.16902 0.00000 0.00009 -0.00025 -0.00015 -2.16918 D28 0.99158 0.00000 0.00013 -0.00040 -0.00028 0.99130 D29 -0.10865 0.00000 0.00006 -0.00018 -0.00013 -0.10878 D30 3.05195 0.00000 0.00009 -0.00034 -0.00025 3.05170 D31 -3.12482 0.00000 0.00002 0.00006 0.00008 -3.12475 D32 0.01912 -0.00001 0.00006 -0.00024 -0.00018 0.01894 D33 -0.00299 0.00001 -0.00002 0.00022 0.00021 -0.00278 D34 3.14095 0.00000 0.00003 -0.00007 -0.00005 3.14091 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-9.867142D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5072 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0855 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5514 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0842 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,10) 1.5461 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0871 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0849 -DE/DX = 0.0 ! ! R12 R(10,13) 1.5092 -DE/DX = 0.0 ! ! R13 R(13,14) 1.3166 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0769 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.108 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.2487 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.2429 -DE/DX = 0.0 ! ! A4 A(1,4,5) 109.9546 -DE/DX = 0.0 ! ! A5 A(1,4,6) 109.9777 -DE/DX = 0.0 ! ! A6 A(1,4,7) 111.9964 -DE/DX = 0.0 ! ! A7 A(5,4,6) 107.4531 -DE/DX = 0.0 ! ! A8 A(5,4,7) 108.6618 -DE/DX = 0.0 ! ! A9 A(6,4,7) 108.6749 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.4847 -DE/DX = 0.0 ! ! A11 A(4,7,9) 109.117 -DE/DX = 0.0 ! ! A12 A(4,7,10) 112.0286 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.4935 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.0971 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.5127 -DE/DX = 0.0 ! ! A16 A(7,10,11) 108.7802 -DE/DX = 0.0 ! ! A17 A(7,10,12) 109.4436 -DE/DX = 0.0 ! ! A18 A(7,10,13) 111.4456 -DE/DX = 0.0 ! ! A19 A(11,10,12) 107.6153 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.5532 -DE/DX = 0.0 ! ! A21 A(12,10,13) 109.9157 -DE/DX = 0.0 ! ! A22 A(10,13,14) 124.8599 -DE/DX = 0.0 ! ! A23 A(10,13,15) 115.4602 -DE/DX = 0.0 ! ! A24 A(14,13,15) 119.6711 -DE/DX = 0.0 ! ! A25 A(13,14,16) 121.8668 -DE/DX = 0.0 ! ! A26 A(13,14,17) 121.8158 -DE/DX = 0.0 ! ! A27 A(16,14,17) 116.3173 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.0529 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -37.9212 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 83.0292 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 37.7069 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.8386 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -83.2111 -DE/DX = 0.0 ! ! D7 D(1,4,7,8) 58.7161 -DE/DX = 0.0 ! ! D8 D(1,4,7,9) -58.6778 -DE/DX = 0.0 ! ! D9 D(1,4,7,10) 179.883 -DE/DX = 0.0 ! ! D10 D(5,4,7,8) -62.9471 -DE/DX = 0.0 ! ! D11 D(5,4,7,9) 179.659 -DE/DX = 0.0 ! ! D12 D(5,4,7,10) 58.2198 -DE/DX = 0.0 ! ! D13 D(6,4,7,8) -179.5828 -DE/DX = 0.0 ! ! D14 D(6,4,7,9) 63.0233 -DE/DX = 0.0 ! ! D15 D(6,4,7,10) -58.4159 -DE/DX = 0.0 ! ! D16 D(4,7,10,11) 57.4891 -DE/DX = 0.0 ! ! D17 D(4,7,10,12) -59.8343 -DE/DX = 0.0 ! ! D18 D(4,7,10,13) 178.3777 -DE/DX = 0.0 ! ! D19 D(8,7,10,11) 178.8793 -DE/DX = 0.0 ! ! D20 D(8,7,10,12) 61.5559 -DE/DX = 0.0 ! ! D21 D(8,7,10,13) -60.2321 -DE/DX = 0.0 ! ! D22 D(9,7,10,11) -63.7221 -DE/DX = 0.0 ! ! D23 D(9,7,10,12) 178.9544 -DE/DX = 0.0 ! ! D24 D(9,7,10,13) 57.1664 -DE/DX = 0.0 ! ! D25 D(7,10,13,14) 115.2888 -DE/DX = 0.0 ! ! D26 D(7,10,13,15) -63.6219 -DE/DX = 0.0 ! ! D27 D(11,10,13,14) -124.2758 -DE/DX = 0.0 ! ! D28 D(11,10,13,15) 56.8135 -DE/DX = 0.0 ! ! D29 D(12,10,13,14) -6.2253 -DE/DX = 0.0 ! ! D30 D(12,10,13,15) 174.864 -DE/DX = 0.0 ! ! D31 D(10,13,14,16) -179.0392 -DE/DX = 0.0 ! ! D32 D(10,13,14,17) 1.0953 -DE/DX = 0.0 ! ! D33 D(15,13,14,16) -0.1711 -DE/DX = 0.0 ! ! D34 D(15,13,14,17) 179.9633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.845468 -0.198066 0.158002 2 1 0 -3.758413 -1.111881 -0.399496 3 1 0 -4.766111 -0.007883 0.677222 4 6 0 -2.841096 0.908745 -0.036700 5 1 0 -2.808654 1.539156 0.846442 6 1 0 -1.849140 0.489520 -0.174121 7 6 0 -3.181409 1.792723 -1.265416 8 1 0 -4.167814 2.224482 -1.138238 9 1 0 -3.209808 1.170257 -2.154238 10 6 0 -2.153184 2.930102 -1.464129 11 1 0 -1.163730 2.492656 -1.571154 12 1 0 -2.139065 3.562294 -0.582524 13 6 0 -2.474455 3.757333 -2.684842 14 6 0 -2.816852 5.028500 -2.663707 15 1 0 -2.426849 3.233600 -3.624654 16 1 0 -3.050292 5.567531 -3.562120 17 1 0 -2.875909 5.584143 -1.745750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073984 0.000000 3 H 1.073938 1.842170 0.000000 4 C 1.507217 2.248560 2.248460 0.000000 5 H 2.137024 3.079351 2.500720 1.085547 0.000000 6 H 2.137382 2.502119 3.079109 1.085638 1.750415 7 C 2.535810 3.085365 3.086633 1.551442 2.159441 8 H 2.766385 3.441609 2.938929 2.169039 2.501188 9 H 2.760946 2.930571 3.439078 2.165249 3.049769 10 C 3.909037 4.477481 4.477111 2.568396 2.775448 11 H 4.173929 4.593240 4.927986 2.770718 3.075665 12 H 4.195294 4.950121 4.608090 2.798588 2.565810 13 C 5.060298 5.529974 5.543646 3.906601 4.183535 14 C 6.028025 6.611919 6.350320 4.886116 4.949418 15 H 5.300688 5.572963 5.872435 4.295342 4.796625 16 H 6.907512 7.424162 7.211192 5.846079 5.976756 17 H 6.164273 6.886796 6.380785 4.978093 4.804779 6 7 8 9 10 6 H 0.000000 7 C 2.159676 0.000000 8 H 3.052190 1.084244 0.000000 9 H 2.497134 1.085484 1.749692 0.000000 10 C 2.777230 1.546080 2.159361 2.165585 0.000000 11 H 2.536542 2.157409 3.046943 2.505027 1.087122 12 H 3.113324 2.164302 2.492866 3.055915 1.084939 13 C 4.168134 2.524727 2.758457 2.741395 1.509194 14 C 5.266578 3.543779 3.466219 3.911523 2.506535 15 H 4.446335 2.865570 3.198679 2.651892 2.198834 16 H 6.221535 4.420545 4.277854 4.619913 3.487463 17 H 5.429499 3.833917 3.650399 4.445306 2.765063 11 12 13 14 15 11 H 0.000000 12 H 1.752939 0.000000 13 C 2.134879 2.137818 0.000000 14 C 3.218228 2.634479 1.316642 0.000000 15 H 2.522167 3.073339 1.076944 2.072965 0.000000 16 H 4.120427 3.705307 2.092372 1.073403 2.416573 17 H 3.538267 2.446203 2.092915 1.074650 3.042530 16 17 16 H 0.000000 17 H 1.824798 0.000000 Stoichiometry C6H11(2) Framework group C1[X(C6H11)] Deg. of freedom 45 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 -3.046987 -0.427332 -0.126896 2 1 0 -3.511434 -0.723058 0.795208 3 1 0 -3.312208 -0.960317 -1.020723 4 6 0 -1.846335 0.483700 -0.114299 5 1 0 -1.767495 1.005820 -1.062764 6 1 0 -1.958284 1.234142 0.662177 7 6 0 -0.528117 -0.295663 0.134428 8 1 0 -0.399414 -1.044693 -0.638862 9 1 0 -0.596667 -0.816044 1.084575 10 6 0 0.704327 0.637794 0.144614 11 1 0 0.560969 1.398421 0.907980 12 1 0 0.782334 1.143419 -0.812126 13 6 0 1.974028 -0.127745 0.426532 14 6 0 2.971770 -0.268610 -0.420943 15 1 0 2.027619 -0.594718 1.395487 16 1 0 3.848169 -0.837503 -0.175016 17 1 0 2.954292 0.181674 -1.396551 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4413593 1.2974100 1.2750084 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (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) (A) Beta Orbitals: 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) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17005 -11.16809 -11.16507 -11.16435 -11.16347 Alpha occ. eigenvalues -- -11.15675 -1.09530 -1.04977 -0.97331 -0.87046 Alpha occ. eigenvalues -- -0.79890 -0.75542 -0.66134 -0.63332 -0.59934 Alpha occ. eigenvalues -- -0.57799 -0.56265 -0.53129 -0.50480 -0.48384 Alpha occ. eigenvalues -- -0.47054 -0.46821 -0.36948 -0.34207 Alpha virt. eigenvalues -- 0.19271 0.27014 0.29026 0.30002 0.31555 Alpha virt. eigenvalues -- 0.31845 0.34243 0.35231 0.36535 0.37705 Alpha virt. eigenvalues -- 0.38541 0.41175 0.42736 0.45132 0.47513 Alpha virt. eigenvalues -- 0.54490 0.60602 0.87199 0.90181 0.92094 Alpha virt. eigenvalues -- 0.93624 0.97217 0.97781 1.00968 1.01746 Alpha virt. eigenvalues -- 1.05881 1.06403 1.09231 1.10740 1.12539 Alpha virt. eigenvalues -- 1.15337 1.21572 1.28082 1.28254 1.32664 Alpha virt. eigenvalues -- 1.36087 1.37429 1.38549 1.39732 1.40135 Alpha virt. eigenvalues -- 1.43237 1.44506 1.44964 1.50274 1.64041 Alpha virt. eigenvalues -- 1.72895 1.82526 1.83791 2.02811 2.18556 Alpha virt. eigenvalues -- 2.30517 2.62938 Beta occ. eigenvalues -- -11.17189 -11.16706 -11.16460 -11.16173 -11.15483 Beta occ. eigenvalues -- -11.14327 -1.09150 -1.03623 -0.94788 -0.83568 Beta occ. eigenvalues -- -0.77450 -0.75426 -0.65880 -0.62874 -0.59548 Beta occ. eigenvalues -- -0.56934 -0.55231 -0.52046 -0.49898 -0.47788 Beta occ. eigenvalues -- -0.46650 -0.46100 -0.35872 Beta virt. eigenvalues -- 0.15863 0.19978 0.27337 0.29155 0.30697 Beta virt. eigenvalues -- 0.32011 0.33184 0.34430 0.35619 0.36877 Beta virt. eigenvalues -- 0.37794 0.38685 0.41928 0.43098 0.46012 Beta virt. eigenvalues -- 0.49062 0.55063 0.60685 0.87292 0.90534 Beta virt. eigenvalues -- 0.92212 0.97365 0.98345 0.98663 1.02650 Beta virt. eigenvalues -- 1.05300 1.06220 1.08142 1.10763 1.12327 Beta virt. eigenvalues -- 1.12644 1.16923 1.22017 1.28392 1.28757 Beta virt. eigenvalues -- 1.32866 1.36400 1.38078 1.39049 1.39752 Beta virt. eigenvalues -- 1.40411 1.43396 1.44546 1.45073 1.50476 Beta virt. eigenvalues -- 1.64101 1.73353 1.83955 1.85119 2.04160 Beta virt. eigenvalues -- 2.18598 2.30534 2.63177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.501148 0.380139 0.380260 0.264688 -0.043020 -0.042897 2 H 0.380139 0.486951 -0.024012 -0.043245 0.002153 -0.001595 3 H 0.380260 -0.024012 0.486034 -0.043169 -0.001612 0.002148 4 C 0.264688 -0.043245 -0.043169 5.451675 0.385850 0.385421 5 H -0.043020 0.002153 -0.001612 0.385850 0.510446 -0.024343 6 H -0.042897 -0.001595 0.002148 0.385421 -0.024343 0.511316 7 C -0.083837 0.001300 0.001314 0.233946 -0.047801 -0.048122 8 H 0.000181 0.000046 0.000637 -0.043852 -0.001604 0.003066 9 H 0.000298 0.000662 0.000041 -0.045849 0.003165 -0.001597 10 C 0.003984 -0.000052 -0.000051 -0.066465 -0.000649 -0.000485 11 H -0.000031 0.000003 0.000000 -0.000594 0.000070 0.002448 12 H -0.000021 0.000000 0.000002 -0.000860 0.002190 0.000081 13 C -0.000078 0.000001 0.000001 0.003858 -0.000022 -0.000072 14 C 0.000000 0.000000 0.000000 -0.000036 0.000003 -0.000001 15 H 0.000001 0.000000 0.000000 -0.000039 0.000000 0.000004 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000002 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.083837 0.000181 0.000298 0.003984 -0.000031 -0.000021 2 H 0.001300 0.000046 0.000662 -0.000052 0.000003 0.000000 3 H 0.001314 0.000637 0.000041 -0.000051 0.000000 0.000002 4 C 0.233946 -0.043852 -0.045849 -0.066465 -0.000594 -0.000860 5 H -0.047801 -0.001604 0.003165 -0.000649 0.000070 0.002190 6 H -0.048122 0.003066 -0.001597 -0.000485 0.002448 0.000081 7 C 5.495874 0.383928 0.385984 0.235765 -0.049170 -0.042606 8 H 0.383928 0.509442 -0.025882 -0.045966 0.003284 -0.001480 9 H 0.385984 -0.025882 0.521070 -0.046835 -0.001384 0.002996 10 C 0.235765 -0.045966 -0.046835 5.447863 0.384304 0.390970 11 H -0.049170 0.003284 -0.001384 0.384304 0.514531 -0.023847 12 H -0.042606 -0.001480 0.002996 0.390970 -0.023847 0.500893 13 C -0.083485 0.000594 0.000012 0.279064 -0.047479 -0.049188 14 C 0.000825 0.000842 0.000186 -0.080100 0.000998 0.001690 15 H -0.000132 0.000183 0.001486 -0.040236 -0.000556 0.002233 16 H -0.000070 -0.000009 0.000000 0.002631 -0.000063 0.000056 17 H 0.000056 0.000057 0.000003 -0.001925 0.000061 0.002294 13 14 15 16 17 1 C -0.000078 0.000000 0.000001 0.000000 0.000000 2 H 0.000001 0.000000 0.000000 0.000000 0.000000 3 H 0.000001 0.000000 0.000000 0.000000 0.000000 4 C 0.003858 -0.000036 -0.000039 0.000000 -0.000002 5 H -0.000022 0.000003 0.000000 0.000000 -0.000001 6 H -0.000072 -0.000001 0.000004 0.000000 0.000000 7 C -0.083485 0.000825 -0.000132 -0.000070 0.000056 8 H 0.000594 0.000842 0.000183 -0.000009 0.000057 9 H 0.000012 0.000186 0.001486 0.000000 0.000003 10 C 0.279064 -0.080100 -0.040236 0.002631 -0.001925 11 H -0.047479 0.000998 -0.000556 -0.000063 0.000061 12 H -0.049188 0.001690 0.002233 0.000056 0.002294 13 C 5.263818 0.544390 0.398018 -0.051228 -0.054757 14 C 0.544390 5.197270 -0.041139 0.396056 0.399763 15 H 0.398018 -0.041139 0.460777 -0.002124 0.002320 16 H -0.051228 0.396056 -0.002124 0.467500 -0.021783 17 H -0.054757 0.399763 0.002320 -0.021783 0.470291 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.466893 -0.022138 -0.022186 -0.064287 -0.008146 -0.008211 2 H -0.022138 -0.092507 0.003484 0.001742 -0.000035 0.000617 3 H -0.022186 0.003484 -0.092431 0.001733 0.000616 -0.000035 4 C -0.064287 0.001742 0.001733 -0.186962 0.010910 0.010963 5 H -0.008146 -0.000035 0.000616 0.010910 0.024399 0.001159 6 H -0.008211 0.000617 -0.000035 0.010963 0.001159 0.024742 7 C -0.036660 -0.000056 -0.000055 0.020855 -0.009395 -0.009564 8 H 0.001588 0.000014 -0.000042 0.000858 0.000186 0.000094 9 H 0.001774 -0.000040 0.000015 0.000899 0.000105 0.000216 10 C 0.001467 0.000007 0.000007 0.000411 0.001278 0.001328 11 H 0.000005 0.000000 0.000000 -0.000239 0.000006 0.000026 12 H 0.000006 0.000000 0.000000 -0.000114 0.000048 0.000014 13 C -0.000033 0.000000 0.000000 -0.000185 -0.000027 -0.000030 14 C 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036660 0.001588 0.001774 0.001467 0.000005 0.000006 2 H -0.000056 0.000014 -0.000040 0.000007 0.000000 0.000000 3 H -0.000055 -0.000042 0.000015 0.000007 0.000000 0.000000 4 C 0.020855 0.000858 0.000899 0.000411 -0.000239 -0.000114 5 H -0.009395 0.000186 0.000105 0.001278 0.000006 0.000048 6 H -0.009564 0.000094 0.000216 0.001328 0.000026 0.000014 7 C 0.129488 -0.004474 -0.005036 -0.020900 0.001018 0.000091 8 H -0.004474 -0.006063 0.000943 0.001802 -0.000049 0.000057 9 H -0.005036 0.000943 -0.005927 0.001860 0.000045 -0.000024 10 C -0.020900 0.001802 0.001860 0.034619 -0.000937 -0.000285 11 H 0.001018 -0.000049 0.000045 -0.000937 -0.004873 0.000112 12 H 0.000091 0.000057 -0.000024 -0.000285 0.000112 -0.001424 13 C 0.003399 -0.000496 -0.000316 0.002781 0.001134 0.000151 14 C -0.000107 0.000014 -0.000003 -0.000755 -0.000003 -0.000077 15 H -0.000087 0.000004 0.000000 -0.000207 -0.000004 0.000013 16 H 0.000000 0.000000 0.000000 -0.000011 0.000000 -0.000001 17 H -0.000003 -0.000001 0.000000 0.000018 -0.000002 0.000003 13 14 15 16 17 1 C -0.000033 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000185 0.000003 0.000002 0.000000 0.000000 5 H -0.000027 0.000000 0.000000 0.000000 0.000000 6 H -0.000030 0.000000 0.000000 0.000000 0.000000 7 C 0.003399 -0.000107 -0.000087 0.000000 -0.000003 8 H -0.000496 0.000014 0.000004 0.000000 -0.000001 9 H -0.000316 -0.000003 0.000000 0.000000 0.000000 10 C 0.002781 -0.000755 -0.000207 -0.000011 0.000018 11 H 0.001134 -0.000003 -0.000004 0.000000 -0.000002 12 H 0.000151 -0.000077 0.000013 -0.000001 0.000003 13 C -0.114347 -0.001431 0.001658 0.000305 0.000302 14 C -0.001431 0.116288 -0.000418 -0.001757 -0.001771 15 H 0.001658 -0.000418 0.006845 0.000011 0.000002 16 H 0.000305 -0.001757 0.000011 -0.007104 0.000242 17 H 0.000302 -0.001771 0.000002 0.000242 -0.007176 Mulliken charges and spin densities: 1 2 1 C -0.360816 1.310074 2 H 0.197650 -0.108911 3 H 0.198406 -0.108893 4 C -0.481327 -0.203410 5 H 0.215177 0.021103 6 H 0.214628 0.021318 7 C -0.383767 0.068512 8 H 0.216533 -0.005564 9 H 0.205644 -0.005488 10 C -0.461817 0.022484 11 H 0.217426 -0.003760 12 H 0.214597 -0.001430 13 C -0.203447 -0.107136 14 C -0.420747 0.109984 15 H 0.219204 0.007818 16 H 0.209034 -0.008315 17 H 0.203621 -0.008386 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.035240 1.092270 4 C -0.051521 -0.160989 7 C 0.038410 0.057460 10 C -0.029794 0.017294 13 C 0.015758 -0.099318 14 C -0.008092 0.093283 Electronic spatial extent (au): = 966.2732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0810 Y= -0.0731 Z= 0.1182 Tot= 0.1609 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8534 YY= -41.0241 ZZ= -38.0220 XY= -0.1801 XZ= -0.7170 YZ= -0.6830 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5536 YY= -0.7243 ZZ= 2.2779 XY= -0.1801 XZ= -0.7170 YZ= -0.6830 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5827 YYY= 1.3950 ZZZ= -0.1611 XYY= -1.6451 XXY= -9.6238 XXZ= -0.7510 XZZ= -0.0858 YZZ= -0.0954 YYZ= 0.4291 XYZ= -2.9750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1162.9204 YYYY= -121.1920 ZZZZ= -91.5696 XXXY= -8.1516 XXXZ= -17.9259 YYYX= -0.6545 YYYZ= 0.5808 ZZZX= -1.1397 ZZZY= -2.7860 XXYY= -213.7085 XXZZ= -194.8188 YYZZ= -32.8630 XXYZ= -3.8560 YYXZ= 1.4862 ZZXY= 2.3647 N-N= 2.194313275924D+02 E-N=-9.782986373343D+02 KE= 2.318611716657D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.23671 266.10395 94.95250 88.76272 2 H(1) -0.02688 -120.16158 -42.87664 -40.08159 3 H(1) -0.02689 -120.20298 -42.89141 -40.09540 4 C(13) -0.05722 -64.32276 -22.95196 -21.45576 5 H(1) 0.00745 33.29206 11.87943 11.10503 6 H(1) 0.00752 33.62467 11.99812 11.21598 7 C(13) 0.05651 63.53195 22.66978 21.19198 8 H(1) -0.00163 -7.27398 -2.59554 -2.42634 9 H(1) -0.00164 -7.32298 -2.61302 -2.44268 10 C(13) 0.00663 7.45247 2.65923 2.48588 11 H(1) -0.00135 -6.01235 -2.14535 -2.00550 12 H(1) -0.00037 -1.64152 -0.58574 -0.54755 13 C(13) -0.01718 -19.31126 -6.89074 -6.44154 14 C(13) 0.01814 20.39543 7.27760 6.80318 15 H(1) 0.00201 8.97199 3.20143 2.99273 16 H(1) -0.00206 -9.21303 -3.28744 -3.07314 17 H(1) -0.00209 -9.33356 -3.33045 -3.11334 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.134126 0.297349 -0.431475 2 Atom -0.019186 -0.032011 0.051197 3 Atom -0.041476 -0.002509 0.043984 4 Atom -0.001730 -0.000918 0.002648 5 Atom 0.008191 0.003952 -0.012143 6 Atom 0.004137 0.005377 -0.009514 7 Atom 0.053414 -0.023837 -0.029577 8 Atom 0.009304 -0.003926 -0.005378 9 Atom 0.005637 -0.006758 0.001121 10 Atom 0.008415 -0.001045 -0.007370 11 Atom 0.001262 -0.000228 -0.001034 12 Atom 0.002638 -0.001115 -0.001523 13 Atom 0.019823 -0.038043 0.018220 14 Atom -0.016190 0.037195 -0.021005 15 Atom 0.006550 -0.001679 -0.004871 16 Atom 0.003439 0.001022 -0.004461 17 Atom -0.003652 -0.000351 0.004003 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.692627 0.156834 -0.176360 2 Atom -0.011310 -0.058399 -0.048744 3 Atom -0.010410 0.043734 0.063759 4 Atom -0.001678 -0.000213 0.000189 5 Atom 0.011995 -0.008797 -0.003363 6 Atom 0.013787 0.009061 0.002096 7 Atom -0.030520 0.013272 -0.004214 8 Atom -0.005428 -0.006222 0.005163 9 Atom -0.002183 0.009213 -0.005338 10 Atom 0.008394 -0.000271 0.000399 11 Atom 0.003186 0.001046 0.001876 12 Atom 0.002547 -0.001627 -0.000968 13 Atom -0.037728 -0.018632 -0.030539 14 Atom 0.036542 0.018982 0.032210 15 Atom -0.001361 -0.001269 0.003171 16 Atom -0.003449 0.004041 -0.000479 17 Atom 0.001520 0.001632 -0.003348 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4817 -64.637 -23.064 -21.561 0.7476 0.6641 -0.0025 1 C(13) Bbb -0.4717 -63.297 -22.586 -21.114 -0.1097 0.1272 0.9858 Bcc 0.9534 127.934 45.650 42.674 -0.6550 0.7367 -0.1680 Baa -0.0806 -42.985 -15.338 -14.338 0.5901 0.6363 0.4969 2 H(1) Bbb -0.0150 -7.990 -2.851 -2.665 -0.6952 0.7134 -0.0880 Bcc 0.0955 50.975 18.189 17.003 -0.4105 -0.2935 0.8633 Baa -0.0805 -42.973 -15.334 -14.334 0.6997 0.5057 -0.5047 3 H(1) Bbb -0.0150 -7.987 -2.850 -2.664 -0.6780 0.6926 -0.2461 Bcc 0.0955 50.961 18.184 16.999 0.2251 0.5144 0.8275 Baa -0.0031 -0.409 -0.146 -0.137 0.7863 0.6178 0.0090 4 C(13) Bbb 0.0004 0.049 0.018 0.016 -0.6124 0.7811 -0.1219 Bcc 0.0027 0.360 0.128 0.120 -0.0824 0.0904 0.9925 Baa -0.0155 -8.269 -2.951 -2.758 0.3804 -0.0752 0.9218 5 H(1) Bbb -0.0052 -2.771 -0.989 -0.924 -0.5298 0.7992 0.2838 Bcc 0.0207 11.040 3.939 3.683 0.7581 0.5963 -0.2642 Baa -0.0154 -8.213 -2.931 -2.740 -0.5671 0.2990 0.7674 6 H(1) Bbb -0.0052 -2.791 -0.996 -0.931 -0.4355 0.6820 -0.5875 Bcc 0.0206 11.005 3.927 3.671 0.6991 0.6674 0.2566 Baa -0.0345 -4.628 -1.651 -1.544 0.3423 0.9311 -0.1262 7 C(13) Bbb -0.0316 -4.234 -1.511 -1.412 -0.0932 0.1673 0.9815 Bcc 0.0660 8.862 3.162 2.956 0.9349 -0.3242 0.1441 Baa -0.0100 -5.317 -1.897 -1.774 0.0873 -0.6009 0.7946 8 H(1) Bbb -0.0043 -2.284 -0.815 -0.762 0.5067 0.7135 0.4839 Bcc 0.0142 7.601 2.712 2.535 0.8577 -0.3604 -0.3667 Baa -0.0100 -5.318 -1.897 -1.774 -0.2245 0.7919 0.5678 9 H(1) Bbb -0.0041 -2.202 -0.786 -0.735 0.6305 0.5623 -0.5350 Bcc 0.0141 7.520 2.683 2.508 0.7430 -0.2380 0.6256 Baa -0.0075 -1.009 -0.360 -0.336 0.1493 -0.2525 0.9560 10 C(13) Bbb -0.0058 -0.779 -0.278 -0.260 -0.4819 0.8257 0.2934 Bcc 0.0133 1.787 0.638 0.596 0.8634 0.5045 -0.0016 Baa -0.0032 -1.697 -0.605 -0.566 -0.4450 0.7704 -0.4565 11 H(1) Bbb -0.0013 -0.710 -0.253 -0.237 -0.5435 0.1728 0.8214 Bcc 0.0045 2.407 0.859 0.803 0.7117 0.6137 0.3418 Baa -0.0024 -1.306 -0.466 -0.436 -0.3346 0.8813 0.3338 12 H(1) Bbb -0.0021 -1.103 -0.394 -0.368 0.4085 -0.1836 0.8941 Bcc 0.0045 2.410 0.860 0.804 0.8493 0.4355 -0.2986 Baa -0.0709 -9.516 -3.396 -3.174 0.4205 0.8278 0.3715 13 C(13) Bbb 0.0312 4.192 1.496 1.398 0.1880 -0.4801 0.8569 Bcc 0.0397 5.324 1.900 1.776 0.8876 -0.2904 -0.3575 Baa -0.0377 -5.063 -1.807 -1.689 -0.6606 -0.0006 0.7508 14 C(13) Bbb -0.0332 -4.452 -1.589 -1.485 0.6176 -0.5691 0.5429 Bcc 0.0709 9.516 3.395 3.174 0.4270 0.8222 0.3763 Baa -0.0068 -3.647 -1.301 -1.217 0.0284 -0.5182 0.8548 15 H(1) Bbb -0.0002 -0.115 -0.041 -0.038 0.2596 0.8296 0.4943 Bcc 0.0071 3.762 1.342 1.255 0.9653 -0.2078 -0.1580 Baa -0.0063 -3.356 -1.197 -1.119 -0.4218 -0.1402 0.8958 16 H(1) Bbb -0.0008 -0.401 -0.143 -0.134 0.3973 0.8595 0.3217 Bcc 0.0070 3.756 1.340 1.253 0.8150 -0.4915 0.3069 Baa -0.0052 -2.764 -0.986 -0.922 0.8175 -0.4789 -0.3199 17 H(1) Bbb -0.0007 -0.370 -0.132 -0.124 0.5705 0.7495 0.3359 Bcc 0.0059 3.135 1.119 1.046 0.0789 -0.4571 0.8859 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|UHF|3-21G|C6H11(2)|FV611|10-Mar- 2014|0||# opt hf/3-21g geom=connectivity||1,5-hexadiene (anti) - Optim isation||0,2|C,-3.8454677253,-0.1980659282,0.1580019634|H,-3.758412756 1,-1.1118814276,-0.399495541|H,-4.7661110958,-0.0078828936,0.677221759 9|C,-2.8410961366,0.908745228,-0.0367001724|H,-2.8086543879,1.53915630 28,0.8464424731|H,-1.8491403415,0.4895199966,-0.1741210112|C,-3.181408 9639,1.792723259,-1.2654156124|H,-4.1678143721,2.2244822026,-1.1382375 66|H,-3.2098076678,1.1702571238,-2.1542376273|C,-2.1531843231,2.930102 1662,-1.464128721|H,-1.1637296164,2.4926558373,-1.5711543223|H,-2.1390 649996,3.5622939765,-0.582524025|C,-2.4744550322,3.7573334138,-2.68484 17723|C,-2.8168516763,5.028499735,-2.6637073869|H,-2.4268489321,3.2336 003049,-3.6246535181|H,-3.0502918911,5.5675310289,-3.5621201891|H,-2.8 759087621,5.5841432842,-1.7457498512||Version=EM64W-G09RevD.01|State=2 -A|HF=-232.2511281|S2=0.768315|S2-1=0.|S2A=0.750282|RMSD=3.760e-009|RM SF=1.178e-005|Dipole=-0.0091043,-0.0547746,-0.0303752|Quadrupole=-0.61 48417,0.1682041,0.4466377,-0.6832149,-0.2318536,1.408052|PG=C01 [X(C6H 11)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 13:19:17 2014.