Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4388. 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 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadiene_opt.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 opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.54849 -0.35991 -0.7452 H -1.09135 -0.06627 0.17659 H -1.03961 0.10942 -1.56109 C -1.46062 -1.88987 -0.89727 H -1.9695 -2.35919 -0.08138 H -1.91777 -2.18351 -1.81906 C 0.01759 -2.32171 -0.89692 H 0.76862 -1.65908 -1.27346 C 0.3672 -3.54098 -0.41972 H 1.39427 -3.84103 -0.41948 H -0.38383 -4.20361 -0.04319 C -3.0267 0.07193 -0.74555 H -3.7503 -0.49752 -1.29056 C -3.41107 1.17319 -0.05558 H -4.43813 1.47324 -0.05582 H -2.68747 1.74265 0.48943 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) -179.9999 estimate D2E/DX2 ! ! D23 D(4,7,9,11) 0.0001 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 0.0001 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -179.9999 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -180.0 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548490 -0.359913 -0.745202 2 1 0 -1.091348 -0.066272 0.176587 3 1 0 -1.039613 0.109416 -1.561091 4 6 0 -1.460625 -1.889866 -0.897272 5 1 0 -1.969502 -2.359195 -0.081384 6 1 0 -1.917767 -2.183507 -1.819061 7 6 0 0.017587 -2.321711 -0.896923 8 1 0 0.768618 -1.659084 -1.273458 9 6 0 0.367201 -3.540978 -0.419719 10 1 0 1.394270 -3.841026 -0.419475 11 1 0 -0.383831 -4.203605 -0.043186 12 6 0 -3.026702 0.071932 -0.745551 13 1 0 -3.750296 -0.497522 -1.290559 14 6 0 -3.411065 1.173193 -0.055582 15 1 0 -4.438135 1.473240 -0.055824 16 1 0 -2.687471 1.742646 0.489425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.845902 2.545589 2.272510 3.067328 9 C 3.727598 3.815302 4.075197 2.509019 2.640315 10 H 4.569910 4.558767 4.778395 3.490808 3.691218 11 H 4.077159 4.203143 4.619117 2.691159 2.432625 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 H 2.272510 3.067328 2.790944 2.708485 2.845902 14 C 2.509019 2.640315 3.003658 3.727598 3.815302 15 H 3.490808 3.691218 3.959267 4.569911 4.558767 16 H 2.691159 2.432624 3.096368 4.077159 4.203142 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 3.003658 1.355200 2.105120 0.000000 10 H 3.959267 2.105120 2.425200 1.070000 0.000000 11 H 3.096367 2.105120 3.052261 1.070000 1.853294 12 C 2.732978 3.875582 4.204707 4.967682 5.912914 13 H 2.545589 4.204707 4.665845 5.193724 6.197126 14 C 4.075197 4.967682 5.193724 6.052379 6.954571 15 H 4.778395 5.912914 6.197126 6.954571 7.898773 16 H 4.619116 5.075263 5.159853 6.170434 6.975966 11 12 13 14 15 11 H 0.000000 12 C 5.075264 0.000000 13 H 5.159853 1.070000 0.000000 14 C 6.170434 1.355200 2.105120 0.000000 15 H 6.975967 2.105120 2.425200 1.070000 0.000000 16 H 6.399089 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609191 -0.470942 0.204111 2 1 0 -0.582871 -1.088146 -0.669540 3 1 0 -0.582871 -1.088145 1.077763 4 6 0 0.609191 0.470942 0.204111 5 1 0 0.582871 1.088146 -0.669541 6 1 0 0.582871 1.088146 1.077762 7 6 0 1.903335 -0.363798 0.204111 8 1 0 1.917937 -1.328173 0.667435 9 6 0 3.023687 0.123051 -0.382708 10 1 0 3.922864 -0.456932 -0.382709 11 1 0 3.009085 1.087426 -0.846030 12 6 0 -1.903335 0.363799 0.204111 13 1 0 -1.917937 1.328173 0.667434 14 6 0 -3.023687 -0.123051 -0.382708 15 1 0 -3.922865 0.456931 -0.382709 16 1 0 -3.009084 -1.087425 -0.846031 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999499 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228522906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680423479 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451894 0.390349 0.385055 0.235495 -0.043420 -0.047788 2 H 0.390349 0.482023 -0.022764 -0.043420 -0.001327 0.003161 3 H 0.385055 -0.022764 0.500974 -0.047788 0.003161 -0.001736 4 C 0.235495 -0.043420 -0.047788 5.451894 0.390349 0.385055 5 H -0.043420 -0.001327 0.003161 0.390349 0.482023 -0.022764 6 H -0.047788 0.003161 -0.001736 0.385055 -0.022764 0.500974 7 C -0.079922 0.000213 -0.000954 0.277474 -0.044267 -0.046700 8 H -0.002079 0.000480 0.001798 -0.032732 0.001708 0.001077 9 C 0.002988 0.000156 0.000064 -0.085221 -0.000123 -0.001315 10 H -0.000073 -0.000003 0.000001 0.002660 0.000062 -0.000060 11 H 0.000022 0.000007 0.000001 -0.001515 0.001594 0.000265 12 C 0.277474 -0.044267 -0.046700 -0.079922 0.000213 -0.000954 13 H -0.032732 0.001708 0.001077 -0.002079 0.000480 0.001798 14 C -0.085221 -0.000123 -0.001315 0.002988 0.000156 0.000064 15 H 0.002660 0.000062 -0.000060 -0.000073 -0.000003 0.000001 16 H -0.001515 0.001594 0.000265 0.000022 0.000007 0.000001 7 8 9 10 11 12 1 C -0.079922 -0.002079 0.002988 -0.000073 0.000022 0.277474 2 H 0.000213 0.000480 0.000156 -0.000003 0.000007 -0.044267 3 H -0.000954 0.001798 0.000064 0.000001 0.000001 -0.046700 4 C 0.277474 -0.032732 -0.085221 0.002660 -0.001515 -0.079922 5 H -0.044267 0.001708 -0.000123 0.000062 0.001594 0.000213 6 H -0.046700 0.001077 -0.001315 -0.000060 0.000265 -0.000954 7 C 5.279350 0.398170 0.540279 -0.051098 -0.054058 0.004623 8 H 0.398170 0.446715 -0.038747 -0.001298 0.001977 0.000011 9 C 0.540279 -0.038747 5.213507 0.393695 0.400240 -0.000070 10 H -0.051098 -0.001298 0.393695 0.465166 -0.018942 0.000000 11 H -0.054058 0.001977 0.400240 -0.018942 0.462601 0.000000 12 C 0.004623 0.000011 -0.000070 0.000000 0.000000 5.279350 13 H 0.000011 0.000002 -0.000001 0.000000 0.000000 0.398170 14 C -0.000070 -0.000001 0.000000 0.000000 0.000000 0.540279 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051098 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054058 13 14 15 16 1 C -0.032732 -0.085221 0.002660 -0.001515 2 H 0.001708 -0.000123 0.000062 0.001594 3 H 0.001077 -0.001315 -0.000060 0.000265 4 C -0.002079 0.002988 -0.000073 0.000022 5 H 0.000480 0.000156 -0.000003 0.000007 6 H 0.001798 0.000064 0.000001 0.000001 7 C 0.000011 -0.000070 0.000000 0.000000 8 H 0.000002 -0.000001 0.000000 0.000000 9 C -0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398170 0.540279 -0.051098 -0.054058 13 H 0.446715 -0.038747 -0.001298 0.001977 14 C -0.038747 5.213507 0.393695 0.400240 15 H -0.001298 0.393695 0.465166 -0.018942 16 H 0.001977 0.400240 -0.018942 0.462601 Mulliken charges: 1 1 C -0.453186 2 H 0.232151 3 H 0.228921 4 C -0.453186 5 H 0.232151 6 H 0.228921 7 C -0.223050 8 H 0.222919 9 C -0.425453 10 H 0.209889 11 H 0.207809 12 C -0.223050 13 H 0.222919 14 C -0.425453 15 H 0.209889 16 H 0.207809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 4 C 0.007886 7 C -0.000132 9 C -0.007755 12 C -0.000132 14 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= -6.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4797 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= -23.1748 XXXZ= 0.0000 YYYX= -0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3022 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3463 N-N= 2.110228522906D+02 E-N=-9.601092194870D+02 KE= 2.311245366804D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034473897 -0.012983989 -0.005335453 2 1 0.004436966 0.004388768 0.006720429 3 1 0.006142988 0.004793131 -0.008132125 4 6 0.034650349 0.013583194 -0.000591415 5 1 -0.004798824 -0.005617614 0.005433763 6 1 -0.005624782 -0.003033305 -0.009273780 7 6 -0.008560511 -0.055876685 0.022867561 8 1 -0.000879235 0.004107113 -0.002795682 9 6 -0.005719472 0.050308074 -0.020001022 10 1 0.000636435 -0.005482803 0.001851924 11 1 0.001942851 -0.004338208 0.002213369 12 6 0.006866120 0.050122667 0.034043888 13 1 0.001066796 -0.003470163 -0.003503907 14 6 0.007186852 -0.045324998 -0.029285639 15 1 -0.000777026 0.005005349 0.002870273 16 1 -0.002095609 0.003819469 0.002917819 ------------------------------------------------------------------- Cartesian Forces: Max 0.055876685 RMS 0.018669681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042847560 RMS 0.009129281 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52241035D-02 EMin= 2.36824136D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859806 RMS(Int)= 0.00198804 Iteration 2 RMS(Cart)= 0.00257176 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R2 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R3 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R4 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R5 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R9 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R12 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R13 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A2 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A3 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A4 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A5 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A8 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A12 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A13 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A14 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A17 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A18 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A19 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A20 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D2 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D3 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D4 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D5 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D6 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D7 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D8 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D9 -3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D10 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D11 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D12 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D13 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D14 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D15 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D16 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D17 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D18 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D19 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D20 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D21 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D22 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D23 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D24 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D25 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D26 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D27 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D28 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D29 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.135802 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561767 -0.354494 -0.746034 2 1 0 -1.091152 -0.053766 0.180847 3 1 0 -1.036266 0.120807 -1.568150 4 6 0 -1.447290 -1.895087 -0.898387 5 1 0 -1.969874 -2.372299 -0.079730 6 1 0 -1.920624 -2.193235 -1.828441 7 6 0 -0.001574 -2.378212 -0.899235 8 1 0 0.728592 -1.718416 -1.329288 9 6 0 0.382847 -3.537670 -0.414169 10 1 0 1.411491 -3.841326 -0.443694 11 1 0 -0.324635 -4.211767 0.028677 12 6 0 -3.007775 0.127639 -0.735384 13 1 0 -3.707406 -0.428463 -1.330940 14 6 0 -3.426991 1.168935 -0.051737 15 1 0 -4.453901 1.478481 -0.080464 16 1 0 -2.750843 1.736625 0.557855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082139 0.000000 3 H 1.085328 1.758544 0.000000 4 C 1.552335 2.163804 2.163643 0.000000 5 H 2.163804 2.493121 3.050015 1.082139 0.000000 6 H 2.163643 3.050015 2.490910 1.085328 1.758544 7 C 2.559903 2.785105 2.786239 1.524304 2.132095 8 H 2.728775 2.891892 2.560180 2.225163 3.044779 9 C 3.744899 3.829401 4.090233 2.506381 2.646741 10 H 4.592349 4.582455 4.791077 3.488154 3.704611 11 H 4.124224 4.230801 4.671988 2.736203 2.470264 12 C 1.524304 2.132095 2.140185 2.559903 2.785105 13 H 2.225163 3.044779 2.737326 2.728775 2.891892 14 C 2.506381 2.646741 3.018881 3.744899 3.829401 15 H 3.488154 3.704611 3.966953 4.592349 4.582455 16 H 2.736203 2.470264 3.173411 4.124224 4.230801 6 7 8 9 10 6 H 0.000000 7 C 2.140185 0.000000 8 H 2.737326 1.073974 0.000000 9 C 3.018881 1.314311 2.065592 0.000000 10 H 3.966953 2.084460 2.399454 1.072934 0.000000 11 H 3.173411 2.080220 3.028227 1.072870 1.836980 12 C 2.786239 3.917062 4.209641 5.003397 5.947073 13 H 2.560180 4.209641 4.619747 5.218985 6.215943 14 C 4.090233 5.003397 5.218985 6.066165 6.976192 15 H 4.791077 5.947073 6.215943 6.976193 7.926860 16 H 4.671988 5.158824 5.254054 6.211524 7.031477 11 12 13 14 15 11 H 0.000000 12 C 5.158824 0.000000 13 H 5.254054 1.073974 0.000000 14 C 6.211524 1.314311 2.065592 0.000000 15 H 7.031477 2.084460 2.399454 1.072934 0.000000 16 H 6.445919 2.080220 3.028227 1.072870 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623218 -0.462639 0.206763 2 1 0 -0.595454 -1.095147 -0.670841 3 1 0 -0.591910 -1.095810 1.087700 4 6 0 0.623218 0.462639 0.206762 5 1 0 0.595454 1.095147 -0.670841 6 1 0 0.591909 1.095811 1.087699 7 6 0 1.932579 -0.317780 0.201834 8 1 0 1.936043 -1.259862 0.717479 9 6 0 3.031428 0.100163 -0.385759 10 1 0 3.934433 -0.478553 -0.356471 11 1 0 3.052853 1.033227 -0.914893 12 6 0 -1.932579 0.317780 0.201834 13 1 0 -1.936043 1.259862 0.717479 14 6 0 -3.031428 -0.100163 -0.385759 15 1 0 -3.934433 0.478552 -0.356471 16 1 0 -3.052853 -1.033227 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799302 1.2947870 1.2732418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483132775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000223 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006309076 -0.003291182 0.000237268 2 1 0.002955831 0.001158211 -0.000261705 3 1 0.001249712 -0.000037066 -0.000523193 4 6 0.006264448 0.003139621 0.001261798 5 1 -0.002928345 -0.001064858 -0.000661654 6 1 -0.001216921 0.000148386 -0.000577878 7 6 -0.005709072 0.003191913 0.000396489 8 1 -0.000079578 0.001815668 -0.002382056 9 6 0.000471103 0.001606983 0.000400955 10 1 -0.000551299 -0.002011411 0.000650686 11 1 0.001371841 -0.002689922 0.001259075 12 6 0.005694710 -0.003240662 0.000085656 13 1 0.000230532 -0.001303041 -0.002688144 14 6 -0.000484320 -0.001651855 0.000042999 15 1 0.000500032 0.001837317 0.001071129 16 1 -0.001459600 0.002391899 0.001688575 ------------------------------------------------------------------- Cartesian Forces: Max 0.006309076 RMS 0.002354372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871726 RMS 0.001852888 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2456D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020102D-03 EMin= 2.34630995D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253949 RMS(Int)= 0.00755741 Iteration 2 RMS(Cart)= 0.00997614 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R2 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R3 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R4 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R5 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R6 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R7 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R8 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R9 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R10 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R11 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R12 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R13 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A2 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A3 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A4 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A5 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A6 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A7 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A8 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A12 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A13 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A14 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A15 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A16 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A17 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A18 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A19 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A20 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 1.07724 0.00127 0.00168 0.01608 0.01775 1.09499 D2 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D3 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D4 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D5 -1.07833 -0.00046 -0.00174 -0.01672 -0.01847 -1.09680 D6 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D7 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D8 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D9 -3.13459 -0.00093 0.00039 -0.02756 -0.02715 3.12144 D10 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D11 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D12 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D13 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D14 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D15 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D16 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D17 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D18 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D19 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D20 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D21 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D22 3.13177 -0.00043 -0.00055 -0.01881 -0.01943 3.11234 D23 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D24 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D25 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 D26 3.13177 -0.00043 -0.00055 -0.01881 -0.01943 3.11235 D27 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D28 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D29 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.428338 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539298 -0.354206 -0.772059 2 1 0 -1.049204 -0.063525 0.151455 3 1 0 -0.993074 0.104908 -1.593427 4 6 0 -1.468185 -1.890032 -0.925222 5 1 0 -2.010076 -2.356608 -0.108995 6 1 0 -1.962346 -2.172346 -1.852527 7 6 0 -0.041467 -2.395345 -0.948039 8 1 0 0.650233 -1.808047 -1.528649 9 6 0 0.378625 -3.482276 -0.338770 10 1 0 1.397847 -3.810977 -0.408875 11 1 0 -0.278613 -4.091153 0.255344 12 6 0 -2.965179 0.153948 -0.777340 13 1 0 -3.617977 -0.301241 -1.503380 14 6 0 -3.426888 1.099557 0.011176 15 1 0 -4.442151 1.441700 -0.051676 16 1 0 -2.809415 1.573393 0.752709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085157 0.000000 3 H 1.088022 1.753891 0.000000 4 C 1.545082 2.161227 2.156852 0.000000 5 H 2.161227 2.499868 3.049081 1.085157 0.000000 6 H 2.156852 3.049081 2.488474 1.088022 1.753891 7 C 2.537856 2.767996 2.751970 1.513732 2.140307 8 H 2.734982 2.958748 2.522706 2.204210 3.064895 9 C 3.694726 3.737228 4.040249 2.507962 2.650626 10 H 4.550604 4.510590 4.738546 3.488665 3.717399 11 H 4.075495 4.101998 4.640618 2.766541 2.477771 12 C 1.513732 2.140307 2.134854 2.537856 2.767996 13 H 2.204210 3.064895 2.657665 2.734982 2.958748 14 C 2.507962 2.650626 3.080183 3.694726 3.737228 15 H 3.488665 3.717399 4.007511 4.550604 4.510590 16 H 2.766541 2.477771 3.310574 4.075495 4.101998 6 7 8 9 10 6 H 0.000000 7 C 2.134854 0.000000 8 H 2.657665 1.077254 0.000000 9 C 3.080183 1.314956 2.071866 0.000000 10 H 4.007511 2.089579 2.413411 1.073207 0.000000 11 H 3.310574 2.092878 3.042690 1.075018 1.824885 12 C 2.751971 3.882798 4.181518 4.959385 5.906979 13 H 2.522706 4.181518 4.526446 5.239096 6.218897 14 C 4.040249 4.959385 5.239096 5.966371 6.896945 15 H 4.738546 5.906979 6.218897 6.896945 7.862811 16 H 4.640618 5.128836 5.348634 6.075748 6.931217 11 12 13 14 15 11 H 0.000000 12 C 5.128836 0.000000 13 H 5.348634 1.077254 0.000000 14 C 6.075748 1.314956 2.071866 0.000000 15 H 6.931217 2.089579 2.413411 1.073207 0.000000 16 H 6.224099 2.092878 3.042690 1.075018 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604803 -0.480659 0.232759 2 1 0 -0.553229 -1.120836 -0.641930 3 1 0 -0.544482 -1.118779 1.111938 4 6 0 0.604803 0.480659 0.232759 5 1 0 0.553229 1.120836 -0.641930 6 1 0 0.544482 1.118779 1.111938 7 6 0 1.923601 -0.262277 0.246886 8 1 0 1.969623 -1.114793 0.903829 9 6 0 2.982212 0.076210 -0.455878 10 1 0 3.903110 -0.470828 -0.389031 11 1 0 2.974296 0.915650 -1.127401 12 6 0 -1.923601 0.262277 0.246886 13 1 0 -1.969623 1.114793 0.903829 14 6 0 -2.982212 -0.076210 -0.455878 15 1 0 -3.903110 0.470828 -0.389031 16 1 0 -2.974296 -0.915650 -1.127401 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937507 1.3154422 1.3105110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453773006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002298 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690652115 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727367 0.000907336 0.001825534 2 1 0.000230681 0.000529802 -0.000977342 3 1 -0.000298958 -0.000410194 -0.000077058 4 6 0.000623987 -0.001258398 0.001646809 5 1 -0.000169566 -0.000322259 -0.001075406 6 1 0.000300531 0.000415529 0.000024275 7 6 -0.001936250 0.001209530 -0.001639911 8 1 -0.000223626 -0.000648096 -0.000731118 9 6 0.000655983 -0.000663802 0.001564779 10 1 0.000201486 0.000106172 0.000370156 11 1 0.000143347 0.000121386 -0.000276758 12 6 0.002036631 -0.000868644 -0.001731737 13 1 0.000262432 0.000779875 -0.000572272 14 6 -0.000750942 0.000341334 0.001624530 15 1 -0.000222296 -0.000176843 0.000328915 16 1 -0.000126074 -0.000062727 -0.000303397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036631 RMS 0.000884207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448628 RMS 0.000506105 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698487D-03 EMin= 1.28323436D-03 Quartic linear search produced a step of 0.82904. Iteration 1 RMS(Cart)= 0.15709825 RMS(Int)= 0.03593916 Iteration 2 RMS(Cart)= 0.06572695 RMS(Int)= 0.00202378 Iteration 3 RMS(Cart)= 0.00318543 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R2 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R3 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R4 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R5 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R6 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R7 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R8 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R9 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R10 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R11 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R12 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R13 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A2 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A3 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A4 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A5 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A6 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A7 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A8 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A12 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A13 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A14 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A15 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A16 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A17 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A18 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A19 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A20 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 1.09499 0.00011 0.01471 -0.01403 0.00068 1.09567 D2 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D3 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D4 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D5 -1.09680 0.00003 -0.01531 -0.00368 -0.01900 -1.11581 D6 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D7 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D8 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D9 3.12144 -0.00026 -0.02251 -0.00570 -0.02820 3.09325 D10 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D11 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D12 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D13 -1.74984 -0.00080 -0.12741 -0.16293 -0.29034 -2.04018 D14 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D15 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D16 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D17 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D18 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D19 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D20 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D21 -1.74984 -0.00080 -0.12741 -0.16293 -0.29034 -2.04018 D22 3.11234 0.00051 -0.01610 0.04587 0.02976 -3.14108 D23 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D24 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D25 3.13398 -0.00005 0.00153 -0.01303 -0.01150 3.12248 D26 3.11235 0.00051 -0.01610 0.04587 0.02976 -3.14108 D27 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D28 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D29 3.13398 -0.00005 0.00153 -0.01303 -0.01150 3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.694184 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496924 -0.347527 -0.829328 2 1 0 -0.987380 -0.082114 0.091605 3 1 0 -0.923270 0.084549 -1.647891 4 6 0 -1.507073 -1.884870 -0.985063 5 1 0 -2.068378 -2.326058 -0.167453 6 1 0 -2.028942 -2.141090 -1.905833 7 6 0 -0.113150 -2.452042 -1.034876 8 1 0 0.515102 -2.047661 -1.812668 9 6 0 0.367654 -3.363963 -0.216228 10 1 0 1.373037 -3.731365 -0.300030 11 1 0 -0.215526 -3.782963 0.584181 12 6 0 -2.888846 0.226438 -0.846708 13 1 0 -3.467783 -0.010475 -1.725279 14 6 0 -3.422447 0.959064 0.108010 15 1 0 -4.423320 1.341782 0.040317 16 1 0 -2.889922 1.206046 1.008971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085447 0.000000 3 H 1.088951 1.748637 0.000000 4 C 1.545245 2.163151 2.158420 0.000000 5 H 2.163151 2.504186 3.051883 1.085447 0.000000 6 H 2.158420 3.051883 2.498502 1.088951 1.748637 7 C 2.527066 2.765826 2.732467 1.505718 2.142711 8 H 2.811701 3.122031 2.577282 2.191032 3.075484 9 C 3.598810 3.563904 3.950744 2.508669 2.648372 10 H 4.468466 4.363711 4.653058 3.489103 3.719650 11 H 3.929658 3.812436 4.521138 2.780895 2.473982 12 C 1.505718 2.142711 2.127326 2.527066 2.765826 13 H 2.191032 3.075484 2.547462 2.811701 3.122031 14 C 2.508669 2.648372 3.177082 3.598810 3.563904 15 H 3.489103 3.719650 4.084242 4.468466 4.363711 16 H 2.780895 2.473982 3.490615 3.929658 3.812436 6 7 8 9 10 6 H 0.000000 7 C 2.127326 0.000000 8 H 2.547462 1.078510 0.000000 9 C 3.177082 1.316418 2.074370 0.000000 10 H 4.084242 2.094138 2.420534 1.073686 0.000000 11 H 3.490615 2.098375 3.047945 1.075320 1.818797 12 C 2.732467 3.861885 4.206123 4.888075 5.841807 13 H 2.577282 4.206123 4.474498 5.313538 6.269760 14 C 3.950744 4.888075 5.313538 5.758347 6.720363 15 H 4.653058 5.841807 6.269760 6.720363 7.710409 16 H 4.521138 5.026866 5.490214 5.744380 6.653145 11 12 13 14 15 11 H 0.000000 12 C 5.026866 0.000000 13 H 5.490214 1.078510 0.000000 14 C 5.744380 1.316418 2.074370 0.000000 15 H 6.653145 2.094138 2.420534 1.073686 0.000000 16 H 5.676535 2.098375 3.047945 1.075320 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573476 -0.285742 -0.517756 2 1 0 -0.483463 0.588344 -1.154990 3 1 0 -0.468412 -1.160226 -1.158110 4 6 0 0.573476 -0.285742 0.517756 5 1 0 0.483463 0.588344 1.154990 6 1 0 0.468412 -1.160226 1.158110 7 6 0 1.925567 -0.319525 -0.143979 8 1 0 2.085300 -1.152294 -0.810436 9 6 0 2.879057 0.572069 0.025945 10 1 0 3.825883 0.495902 -0.474574 11 1 0 2.758927 1.427466 0.666397 12 6 0 -1.925567 -0.319525 0.143979 13 1 0 -2.085300 -1.152294 0.810436 14 6 0 -2.879057 0.572069 -0.025945 15 1 0 -3.825883 0.495902 0.474574 16 1 0 -2.758927 1.427466 -0.666397 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129470 1.3832624 1.3538269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139735736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707098 -0.707098 0.003476 -0.003476 Ang= -90.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692267178 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003693670 0.003433470 0.001081165 2 1 -0.001122794 -0.000467924 -0.000342900 3 1 -0.000473904 -0.000940737 0.000131395 4 6 -0.003730424 -0.003558285 0.000153221 5 1 0.001138236 0.000520354 -0.000175665 6 1 0.000459725 0.000892621 0.000344551 7 6 0.002479364 0.000074582 -0.000483011 8 1 -0.000155363 -0.001382510 0.000291286 9 6 0.000452165 0.000175331 0.001626898 10 1 0.000066710 0.000685570 -0.000798972 11 1 -0.001054112 0.000475066 -0.001182607 12 6 -0.002446118 0.000038299 -0.000633341 13 1 0.000129702 0.001295370 0.000570525 14 6 -0.000546129 -0.000494434 0.001529449 15 1 -0.000015462 -0.000511535 -0.000922446 16 1 0.001124734 -0.000235238 -0.001189547 ------------------------------------------------------------------- Cartesian Forces: Max 0.003730424 RMS 0.001361089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131307 RMS 0.000775747 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04502106D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733592 RMS(Int)= 0.00574832 Iteration 2 RMS(Cart)= 0.00786831 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R2 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R3 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R4 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R5 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R6 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R7 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R8 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R9 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R10 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R11 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R12 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R13 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A2 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A3 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A4 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A5 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A6 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A7 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A8 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A12 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A13 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A14 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A15 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A16 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A17 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A18 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A19 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A20 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 1.09567 -0.00060 0.00019 -0.03363 -0.03341 1.06225 D2 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D3 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D4 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D5 -1.11581 0.00003 -0.00535 -0.01844 -0.02380 -1.13961 D6 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D7 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D8 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D9 3.09325 0.00043 -0.00794 -0.00732 -0.01528 3.07797 D10 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D11 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D12 1.11077 -0.00054 -0.07367 -0.07683 -0.15052 0.96024 D13 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D14 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D15 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D16 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D17 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D18 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D19 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D20 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D21 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D22 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D23 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D24 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D25 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 D26 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D27 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D28 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D29 3.12248 0.00066 -0.00324 0.03698 0.03371 -3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.378355 0.001800 NO RMS Displacement 0.106913 0.001200 NO Predicted change in Energy=-3.230860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474352 -0.344514 -0.846544 2 1 0 -0.969761 -0.099947 0.081365 3 1 0 -0.881287 0.069812 -1.659157 4 6 0 -1.528573 -1.884244 -1.003832 5 1 0 -2.085469 -2.306433 -0.174939 6 1 0 -2.070275 -2.124149 -1.916377 7 6 0 -0.145789 -2.480568 -1.067823 8 1 0 0.436691 -2.202424 -1.930831 9 6 0 0.370017 -3.289736 -0.167773 10 1 0 1.361218 -3.690087 -0.266271 11 1 0 -0.181774 -3.602072 0.700110 12 6 0 -2.854494 0.260783 -0.871305 13 1 0 -3.383473 0.164322 -1.805278 14 6 0 -3.427219 0.876661 0.140416 15 1 0 -4.413264 1.294517 0.065775 16 1 0 -2.929366 1.005829 1.084188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084177 0.000000 3 H 1.087995 1.751018 0.000000 4 C 1.548692 2.161861 2.160270 0.000000 5 H 2.161861 2.485775 3.049508 1.084177 0.000000 6 H 2.160270 3.049508 2.508649 1.087995 1.751018 7 C 2.525227 2.768921 2.719388 1.507246 2.142411 8 H 2.877428 3.232252 2.640820 2.196094 3.074942 9 C 3.540728 3.468693 3.882853 2.505803 2.645061 10 H 4.423802 4.294580 4.594105 3.486539 3.715170 11 H 3.830741 3.642615 4.420203 2.769155 2.463421 12 C 1.507246 2.142411 2.133243 2.525227 2.768921 13 H 2.196094 3.074942 2.508230 2.877428 3.232252 14 C 2.505803 2.645061 3.220440 3.540728 3.468693 15 H 3.486539 3.715170 4.117057 4.423802 4.294580 16 H 2.769155 2.463421 3.549183 3.830741 3.642615 6 7 8 9 10 6 H 0.000000 7 C 2.133243 0.000000 8 H 2.508230 1.077696 0.000000 9 C 3.220440 1.315636 2.072454 0.000000 10 H 4.117057 2.092006 2.416330 1.073527 0.000000 11 H 3.549183 2.093956 3.043577 1.074824 1.822762 12 C 2.719388 3.858848 4.245219 4.847537 5.809274 13 H 2.640820 4.245219 4.495654 5.357297 6.303737 14 C 3.882853 4.847536 5.357297 5.645604 6.629457 15 H 4.594105 5.809274 6.303737 6.629457 7.635520 16 H 4.420202 4.953223 5.541982 5.559246 6.502651 11 12 13 14 15 11 H 0.000000 12 C 4.953223 0.000000 13 H 5.541982 1.077696 0.000000 14 C 5.559246 1.315636 2.072454 0.000000 15 H 6.502651 2.092006 2.416330 1.073527 0.000000 16 H 5.378618 2.093956 3.043577 1.074824 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555723 -0.302450 -0.539244 2 1 0 -0.449211 0.580816 -1.158870 3 1 0 -0.420035 -1.169807 -1.181906 4 6 0 0.555723 -0.302450 0.539244 5 1 0 0.449211 0.580817 1.158870 6 1 0 0.420034 -1.169807 1.181906 7 6 0 1.927620 -0.347072 -0.083408 8 1 0 2.159730 -1.250539 -0.623131 9 6 0 2.822791 0.614108 -0.007903 10 1 0 3.789022 0.527059 -0.467557 11 1 0 2.636289 1.524953 0.531380 12 6 0 -1.927620 -0.347072 0.083408 13 1 0 -2.159730 -1.250539 0.623132 14 6 0 -2.822791 0.614108 0.007903 15 1 0 -3.789021 0.527059 0.467558 16 1 0 -2.636289 1.524953 -0.531380 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002239 1.4220080 1.3773744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721835340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002533 0.000000 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692525853 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340759 0.001446432 0.000392206 2 1 -0.000472588 -0.000279380 -0.000020782 3 1 -0.000534911 -0.000253145 0.000370043 4 6 -0.001352889 -0.001487621 0.000015375 5 1 0.000471319 0.000275074 0.000063380 6 1 0.000510680 0.000170834 0.000444039 7 6 0.000333910 -0.001065245 -0.001895292 8 1 0.000229673 0.000353006 0.000761578 9 6 -0.000078551 -0.001416194 0.000393847 10 1 0.000236176 0.000721926 0.000079679 11 1 -0.000175945 0.000615873 -0.000042673 12 6 -0.000228065 0.001424700 -0.001660259 13 1 -0.000272012 -0.000496795 0.000660716 14 6 0.000046769 0.001308289 0.000673055 15 1 -0.000236146 -0.000721836 -0.000080365 16 1 0.000181823 -0.000595920 -0.000154547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895292 RMS 0.000752508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833926 RMS 0.000448552 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23003791D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81106 0.22205 -0.03311 Iteration 1 RMS(Cart)= 0.01280164 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R2 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R3 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R4 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R5 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R6 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R7 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R8 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R9 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R10 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R11 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R12 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R13 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A2 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A3 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A4 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A5 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A6 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A7 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A8 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A12 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A13 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A14 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A15 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A16 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A17 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A18 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A19 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A20 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 1.06225 -0.00019 0.00634 -0.01150 -0.00517 1.05709 D2 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D3 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D4 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D5 -1.13961 0.00010 0.00387 -0.00278 0.00109 -1.13852 D6 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D7 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D8 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D9 3.07797 0.00012 0.00195 0.00168 0.00363 3.08160 D10 3.02204 0.00042 0.01738 0.00460 0.02200 3.04403 D11 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D12 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D13 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D14 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D15 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D16 -1.14104 0.00029 0.01980 -0.00250 0.01731 -1.12373 D17 2.00184 -0.00026 0.01684 -0.02758 -0.01076 1.99108 D18 3.02204 0.00042 0.01738 0.00460 0.02200 3.04403 D19 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D20 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D21 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D22 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11759 D23 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D24 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D25 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 D26 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D27 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D28 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D29 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.040265 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470567 -0.342527 -0.854553 2 1 0 -0.966734 -0.102813 0.074453 3 1 0 -0.877008 0.068778 -1.666996 4 6 0 -1.531868 -1.884567 -1.012286 5 1 0 -2.088101 -2.302225 -0.181304 6 1 0 -2.074091 -2.121542 -1.924088 7 6 0 -0.149482 -2.486703 -1.074387 8 1 0 0.444217 -2.199954 -1.926194 9 6 0 0.361262 -3.288600 -0.164300 10 1 0 1.359919 -3.673670 -0.244964 11 1 0 -0.197833 -3.592051 0.701906 12 6 0 -2.850458 0.268084 -0.876279 13 1 0 -3.391244 0.161020 -1.801680 14 6 0 -3.418676 0.874801 0.144102 15 1 0 -4.413125 1.274164 0.083408 16 1 0 -2.913381 0.995557 1.084887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083681 0.000000 3 H 1.086989 1.752181 0.000000 4 C 1.551298 2.162181 2.161721 0.000000 5 H 2.162181 2.481993 3.048881 1.083681 0.000000 6 H 2.161721 3.048881 2.509303 1.086989 1.752181 7 C 2.528060 2.769597 2.722308 1.509111 2.142399 8 H 2.874865 3.223565 2.638174 2.199911 3.076968 9 C 3.537145 3.459742 3.881159 2.504861 2.640569 10 H 4.413589 4.273916 4.586059 3.485987 3.711301 11 H 3.821234 3.627629 4.413008 2.762898 2.452922 12 C 1.509111 2.142399 2.135289 2.528060 2.769597 13 H 2.199911 3.076968 2.519530 2.874865 3.223565 14 C 2.504861 2.640569 3.223325 3.537145 3.459742 15 H 3.485987 3.711301 4.125650 4.413589 4.273916 16 H 2.762898 2.452922 3.546631 3.821234 3.627629 6 7 8 9 10 6 H 0.000000 7 C 2.135289 0.000000 8 H 2.519530 1.077163 0.000000 9 C 3.223325 1.316114 2.072753 0.000000 10 H 4.125650 2.091679 2.415964 1.073360 0.000000 11 H 3.546631 2.092689 3.042544 1.074700 1.824778 12 C 2.722308 3.863078 4.248343 4.844797 5.802005 13 H 2.638174 4.248343 4.505604 5.353708 6.300933 14 C 3.881159 4.844797 5.353708 5.631781 6.608702 15 H 4.586059 5.802005 6.300933 6.608702 7.610317 16 H 4.413008 4.942442 5.527329 5.535138 6.467710 11 12 13 14 15 11 H 0.000000 12 C 4.942442 0.000000 13 H 5.527329 1.077163 0.000000 14 C 5.535138 1.316114 2.072753 0.000000 15 H 6.467710 2.091679 2.415964 1.073360 0.000000 16 H 5.344813 2.092689 3.042544 1.074700 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554924 -0.308450 -0.541932 2 1 0 -0.446193 0.576419 -1.158009 3 1 0 -0.417514 -1.175347 -1.183145 4 6 0 0.554924 -0.308450 0.541932 5 1 0 0.446193 0.576419 1.158009 6 1 0 0.417514 -1.175347 1.183145 7 6 0 1.929942 -0.350595 -0.078521 8 1 0 2.161870 -1.244121 -0.633589 9 6 0 2.815884 0.619986 -0.006152 10 1 0 3.774207 0.548915 -0.484343 11 1 0 2.618706 1.528486 0.533042 12 6 0 -1.929942 -0.350595 0.078521 13 1 0 -2.161870 -1.244121 0.633589 14 6 0 -2.815884 0.619986 0.006152 15 1 0 -3.774207 0.548915 0.484343 16 1 0 -2.618706 1.528486 -0.533042 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517441 1.4261407 1.3802678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581624803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692591466 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000355812 0.000928356 -0.000207416 2 1 -0.000109265 0.000028222 0.000003767 3 1 -0.000006575 -0.000013352 0.000073717 4 6 -0.000337446 -0.000865992 -0.000409479 5 1 0.000109020 -0.000029055 0.000004474 6 1 0.000002140 -0.000001698 0.000075155 7 6 0.000196719 0.000635039 0.000392824 8 1 -0.000168994 -0.000180573 -0.000045836 9 6 0.000067417 0.000183731 0.000207197 10 1 -0.000061483 -0.000211101 -0.000122355 11 1 -0.000058514 -0.000075992 -0.000164625 12 6 -0.000215719 -0.000699568 0.000245599 13 1 0.000170318 0.000185073 0.000001240 14 6 -0.000078403 -0.000221046 0.000161927 15 1 0.000067323 0.000230932 -0.000073827 16 1 0.000067651 0.000107025 -0.000142362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928356 RMS 0.000280643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558678 RMS 0.000130257 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20980775D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80235 0.21943 -0.10376 0.08198 Iteration 1 RMS(Cart)= 0.01599672 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R2 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R3 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R4 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R5 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R6 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R7 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R8 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R9 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R10 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R11 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R12 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R13 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A2 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A3 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A4 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A5 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A6 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A7 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A8 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A12 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A13 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A14 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A15 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A16 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A17 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A18 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A19 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A20 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 1.05709 -0.00010 0.00024 0.00509 0.00533 1.06241 D2 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D3 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D4 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D5 -1.13852 0.00003 0.00082 0.00650 0.00733 -1.13119 D6 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D7 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D8 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D9 3.08160 0.00012 0.00126 0.00734 0.00860 3.09020 D10 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D11 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D12 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D13 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D14 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D15 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D16 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D17 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D18 3.04403 -0.00007 0.01450 -0.00074 0.01377 3.05780 D19 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D20 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D21 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D22 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D23 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D24 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D25 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 D26 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D27 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D28 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D29 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.052977 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475258 -0.341793 -0.855268 2 1 0 -0.971151 -0.098346 0.072557 3 1 0 -0.887008 0.073877 -1.669155 4 6 0 -1.527138 -1.885171 -1.012856 5 1 0 -2.083553 -2.306248 -0.183793 6 1 0 -2.063951 -2.126166 -1.926631 7 6 0 -0.141085 -2.479515 -1.067986 8 1 0 0.459755 -2.179833 -1.910056 9 6 0 0.360681 -3.297345 -0.166987 10 1 0 1.359368 -3.682873 -0.245434 11 1 0 -0.208299 -3.617583 0.686502 12 6 0 -2.859173 0.259811 -0.871952 13 1 0 -3.407585 0.138171 -1.790836 14 6 0 -3.417990 0.883903 0.143256 15 1 0 -4.412602 1.283271 0.084821 16 1 0 -2.902178 1.023591 1.075543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083627 0.000000 3 H 1.086845 1.752227 0.000000 4 C 1.552270 2.163327 2.162953 0.000000 5 H 2.163327 2.485555 3.050085 1.083627 0.000000 6 H 2.162953 3.050085 2.508322 1.086845 1.752227 7 C 2.528858 2.767637 2.727199 1.509114 2.141261 8 H 2.869713 3.211049 2.636478 2.199896 3.076424 9 C 3.546786 3.473435 3.895943 2.504713 2.637581 10 H 4.423779 4.287339 4.602865 3.486056 3.708450 11 H 3.835758 3.652931 4.431326 2.761957 2.448181 12 C 1.509114 2.141261 2.135308 2.528858 2.767637 13 H 2.199896 3.076424 2.524331 2.869713 3.211049 14 C 2.504713 2.637581 3.216651 3.546786 3.473435 15 H 3.486056 3.708450 4.119330 4.423779 4.287339 16 H 2.761957 2.448181 3.535001 3.835758 3.652931 6 7 8 9 10 6 H 0.000000 7 C 2.135308 0.000000 8 H 2.524331 1.076987 0.000000 9 C 3.216651 1.316212 2.072905 0.000000 10 H 4.119330 2.091895 2.416485 1.073389 0.000000 11 H 3.535001 2.092354 3.042291 1.074585 1.824923 12 C 2.727199 3.863980 4.247919 4.849515 5.808044 13 H 2.636478 4.247919 4.510397 5.351587 6.301785 14 C 3.895943 4.849515 5.351587 5.644239 6.620399 15 H 4.602865 5.808044 6.301785 6.620399 7.621503 16 H 4.431326 4.948748 5.520718 5.555233 6.485103 11 12 13 14 15 11 H 0.000000 12 C 4.948748 0.000000 13 H 5.520718 1.076987 0.000000 14 C 5.555233 1.316212 2.072905 0.000000 15 H 6.485103 2.091895 2.416485 1.073389 0.000000 16 H 5.380412 2.092354 3.042291 1.074585 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558791 -0.309741 -0.538645 2 1 0 -0.452832 0.573568 -1.157341 3 1 0 -0.428354 -1.178357 -1.178742 4 6 0 0.558791 -0.309741 0.538645 5 1 0 0.452832 0.573568 1.157341 6 1 0 0.428354 -1.178357 1.178742 7 6 0 1.929851 -0.345847 -0.090893 8 1 0 2.156211 -1.231201 -0.660814 9 6 0 2.822119 0.617563 -0.000835 10 1 0 3.780484 0.548743 -0.479336 11 1 0 2.631687 1.515397 0.558060 12 6 0 -1.929851 -0.345847 0.090893 13 1 0 -2.156211 -1.231201 0.660814 14 6 0 -2.822119 0.617563 0.000835 15 1 0 -3.780484 0.548743 0.479336 16 1 0 -2.631687 1.515397 -0.558060 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161093 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745555094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000393 0.000000 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168021 0.000141492 0.000053973 2 1 0.000016953 -0.000049661 0.000006856 3 1 0.000011386 -0.000051601 -0.000061058 4 6 0.000165390 -0.000150426 0.000034385 5 1 -0.000017623 0.000047387 0.000015639 6 1 -0.000008078 0.000062837 -0.000050067 7 6 -0.000076602 -0.000045958 0.000126273 8 1 -0.000003021 0.000014601 -0.000034130 9 6 -0.000025566 0.000109980 -0.000090449 10 1 -0.000009612 -0.000013131 -0.000000051 11 1 0.000009905 -0.000004418 0.000001547 12 6 0.000068756 0.000019315 0.000137202 13 1 0.000005113 -0.000007496 -0.000036123 14 6 0.000031505 -0.000089813 -0.000108953 15 1 0.000009518 0.000012815 0.000003143 16 1 -0.000010006 0.000004077 0.000001813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168021 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127959 RMS 0.000038805 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42033905D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331412 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R2 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R3 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R4 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R5 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R6 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R7 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R8 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R9 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R10 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R11 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R12 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R13 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A2 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A3 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A4 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A5 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A6 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A7 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A8 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A12 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A13 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A14 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A15 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A16 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A17 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A18 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A19 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A20 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 1.06241 0.00002 -0.00116 -0.00073 -0.00188 1.06053 D2 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D3 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D4 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D5 -1.13119 -0.00001 -0.00162 -0.00041 -0.00202 -1.13321 D6 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D7 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D8 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D9 3.09020 -0.00003 -0.00183 -0.00089 -0.00272 3.08747 D10 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D11 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D12 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D13 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D14 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D15 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D16 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D17 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D18 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D19 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D20 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D21 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D22 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D23 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D24 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D25 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D26 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D27 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D28 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D29 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009128 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474476 -0.341914 -0.854194 2 1 0 -0.970828 -0.099298 0.074100 3 1 0 -0.884915 0.072593 -1.667779 4 6 0 -1.527983 -1.885263 -1.011827 5 1 0 -2.083972 -2.305622 -0.182111 6 1 0 -2.066129 -2.125171 -1.925152 7 6 0 -0.142676 -2.480551 -1.068996 8 1 0 0.455826 -2.183608 -1.913744 9 6 0 0.361410 -3.295686 -0.167022 10 1 0 1.359652 -3.681996 -0.247260 11 1 0 -0.205151 -3.613164 0.689100 12 6 0 -2.857532 0.261019 -0.872639 13 1 0 -3.403468 0.142584 -1.793457 14 6 0 -3.418706 0.882290 0.142848 15 1 0 -4.412772 1.282779 0.082843 16 1 0 -2.905447 1.018760 1.077016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083630 0.000000 3 H 1.086884 1.752447 0.000000 4 C 1.552300 2.163176 2.162639 0.000000 5 H 2.163176 2.484471 3.049729 1.083630 0.000000 6 H 2.162639 3.049729 2.508320 1.086884 1.752447 7 C 2.528556 2.768189 2.725436 1.508878 2.141446 8 H 2.870636 3.214221 2.636006 2.199537 3.076363 9 C 3.545060 3.471296 3.892416 2.504555 2.638246 10 H 4.422307 4.286039 4.599227 3.485864 3.709069 11 H 3.833278 3.648526 4.427388 2.762007 2.449213 12 C 1.508878 2.141446 2.135174 2.528556 2.768189 13 H 2.199537 3.076363 2.522658 2.870636 3.214221 14 C 2.504555 2.638246 3.217774 3.545060 3.471296 15 H 3.485864 3.709069 4.120073 4.422307 4.286039 16 H 2.762007 2.449213 3.537185 3.833278 3.648526 6 7 8 9 10 6 H 0.000000 7 C 2.135174 0.000000 8 H 2.522658 1.077023 0.000000 9 C 3.217774 1.316095 2.072842 0.000000 10 H 4.120073 2.091820 2.416451 1.073388 0.000000 11 H 3.537185 2.092276 3.042256 1.074583 1.824860 12 C 2.725436 3.863315 4.247169 4.848673 5.807160 13 H 2.636006 4.247169 4.507748 5.351756 6.301226 14 C 3.892416 4.848673 5.351756 5.642763 6.619485 15 H 4.599227 5.807160 6.301226 6.619485 7.620947 16 H 4.427388 4.948075 5.522496 5.552876 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 H 5.522496 1.077023 0.000000 14 C 5.552876 1.316095 2.072842 0.000000 15 H 6.483971 2.091820 2.416451 1.073388 0.000000 16 H 5.375575 2.092276 3.042256 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549880 0.547760 0.308680 2 1 0 -1.165567 0.429653 -0.575194 3 1 0 -1.187544 0.403308 1.176917 4 6 0 0.549880 -0.547760 0.308680 5 1 0 1.165567 -0.429653 -0.575194 6 1 0 1.187544 -0.403308 1.176917 7 6 0 -0.051799 -1.930963 0.346696 8 1 0 -0.613455 -2.168783 1.234369 9 6 0 0.051799 -2.820906 -0.617345 10 1 0 -0.407162 -3.788658 -0.546835 11 1 0 0.603054 -2.619261 -1.517448 12 6 0 0.051799 1.930963 0.346696 13 1 0 0.613455 2.168783 1.234369 14 6 0 -0.051799 2.820906 -0.617345 15 1 0 0.407162 3.788658 -0.546835 16 1 0 -0.603054 2.619261 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979188742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.504783 0.504783 -0.495170 0.495170 Ang= 119.37 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023679 0.000073719 0.000006489 2 1 0.000004787 -0.000009119 -0.000007688 3 1 0.000003596 -0.000007975 -0.000001982 4 6 0.000023694 -0.000073667 -0.000007002 5 1 -0.000004380 0.000010501 -0.000005978 6 1 -0.000003521 0.000008232 -0.000000555 7 6 -0.000025331 0.000015579 0.000003993 8 1 -0.000000418 0.000000334 -0.000009047 9 6 0.000020000 -0.000015431 0.000005515 10 1 -0.000001032 0.000002588 0.000004038 11 1 -0.000000886 -0.000004012 0.000003629 12 6 0.000025145 -0.000016214 0.000002282 13 1 0.000000952 0.000001479 -0.000008890 14 6 -0.000020381 0.000014135 0.000007302 15 1 0.000000808 -0.000003350 0.000003493 16 1 0.000000646 0.000003199 0.000004403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073719 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23348 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37405687D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045914 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.63D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R2 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R3 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R4 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R5 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R8 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R9 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R10 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R13 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A2 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A3 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A4 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A5 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A6 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A7 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A8 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A12 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A13 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A14 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A15 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A16 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A17 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A18 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A19 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A20 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 1.06053 0.00001 -0.00016 0.00047 0.00030 1.06083 D2 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D3 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D4 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D5 -1.13321 -0.00001 -0.00015 0.00027 0.00013 -1.13309 D6 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D7 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D8 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D9 3.08747 0.00000 -0.00017 0.00033 0.00017 3.08764 D10 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D11 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D12 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D13 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D14 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D15 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D16 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D17 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D18 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D19 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D20 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D21 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D22 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D23 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D24 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D25 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D26 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D27 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D28 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D29 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090888D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6829 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0027 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.3056 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7752 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.6125 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3737 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0027 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7752 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3737 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6829 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.3056 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.6125 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5396 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.7526 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6999 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8621 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8069 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3308 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.5396 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.7526 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 60.7638 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.9177 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -61.1685 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 177.9177 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.9284 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 55.9854 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -61.1685 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 55.9854 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 176.8993 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 175.0091 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -6.0181 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 56.6059 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -124.4214 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -63.8164 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 115.1563 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -63.8164 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 115.1563 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 175.0091 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -6.0181 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 56.6059 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -124.4214 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -179.1468 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 1.0232 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.2138 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 179.9562 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) -179.1468 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) 1.0232 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.2138 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474476 -0.341914 -0.854194 2 1 0 -0.970828 -0.099298 0.074100 3 1 0 -0.884915 0.072593 -1.667779 4 6 0 -1.527983 -1.885263 -1.011827 5 1 0 -2.083972 -2.305622 -0.182111 6 1 0 -2.066129 -2.125171 -1.925152 7 6 0 -0.142676 -2.480551 -1.068996 8 1 0 0.455826 -2.183608 -1.913744 9 6 0 0.361410 -3.295686 -0.167022 10 1 0 1.359652 -3.681996 -0.247260 11 1 0 -0.205151 -3.613164 0.689100 12 6 0 -2.857532 0.261019 -0.872639 13 1 0 -3.403468 0.142584 -1.793457 14 6 0 -3.418706 0.882290 0.142848 15 1 0 -4.412772 1.282779 0.082843 16 1 0 -2.905447 1.018760 1.077016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083630 0.000000 3 H 1.086884 1.752447 0.000000 4 C 1.552300 2.163176 2.162639 0.000000 5 H 2.163176 2.484471 3.049729 1.083630 0.000000 6 H 2.162639 3.049729 2.508320 1.086884 1.752447 7 C 2.528556 2.768189 2.725436 1.508878 2.141446 8 H 2.870636 3.214221 2.636006 2.199537 3.076363 9 C 3.545060 3.471296 3.892416 2.504555 2.638246 10 H 4.422307 4.286039 4.599227 3.485864 3.709069 11 H 3.833278 3.648526 4.427388 2.762007 2.449213 12 C 1.508878 2.141446 2.135174 2.528556 2.768189 13 H 2.199537 3.076363 2.522658 2.870636 3.214221 14 C 2.504555 2.638246 3.217774 3.545060 3.471296 15 H 3.485864 3.709069 4.120073 4.422307 4.286039 16 H 2.762007 2.449213 3.537185 3.833278 3.648526 6 7 8 9 10 6 H 0.000000 7 C 2.135174 0.000000 8 H 2.522658 1.077023 0.000000 9 C 3.217774 1.316095 2.072842 0.000000 10 H 4.120073 2.091820 2.416451 1.073388 0.000000 11 H 3.537185 2.092276 3.042256 1.074583 1.824860 12 C 2.725436 3.863315 4.247169 4.848673 5.807160 13 H 2.636006 4.247169 4.507748 5.351756 6.301226 14 C 3.892416 4.848673 5.351756 5.642763 6.619485 15 H 4.599227 5.807160 6.301226 6.619485 7.620947 16 H 4.427388 4.948075 5.522496 5.552876 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 H 5.522496 1.077023 0.000000 14 C 5.552876 1.316095 2.072842 0.000000 15 H 6.483971 2.091820 2.416451 1.073388 0.000000 16 H 5.375575 2.092276 3.042256 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431192 0.645354 0.308680 2 1 0 -1.058082 0.650855 -0.575194 3 1 0 -1.084818 0.629355 1.176917 4 6 0 0.431192 -0.645354 0.308680 5 1 0 1.058082 -0.650855 -0.575194 6 1 0 1.084818 -0.629355 1.176917 7 6 0 -0.431192 -1.882916 0.346696 8 1 0 -1.028693 -2.005427 1.234369 9 6 0 -0.504946 -2.775828 -0.617345 10 1 0 -1.145564 -3.634197 -0.546835 11 1 0 0.075230 -2.686734 -1.517448 12 6 0 0.431192 1.882916 0.346696 13 1 0 1.028693 2.005427 1.234369 14 6 0 0.504946 2.775828 -0.617345 15 1 0 1.145564 3.634197 -0.546835 16 1 0 -0.075230 2.686734 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464907 0.389223 0.385503 0.233633 -0.042666 -0.050094 2 H 0.389223 0.488041 -0.022514 -0.042666 -0.001121 0.003074 3 H 0.385503 -0.022514 0.512173 -0.050094 0.003074 -0.000965 4 C 0.233633 -0.042666 -0.050094 5.464907 0.389223 0.385503 5 H -0.042666 -0.001121 0.003074 0.389223 0.488041 -0.022514 6 H -0.050094 0.003074 -0.000965 0.385503 -0.022514 0.512173 7 C -0.081859 0.000413 0.000337 0.272591 -0.047386 -0.048110 8 H -0.000070 0.000191 0.001577 -0.040288 0.002134 -0.000486 9 C 0.000823 0.000842 0.000192 -0.079776 0.001737 0.000964 10 H -0.000068 -0.000009 0.000000 0.002631 0.000057 -0.000062 11 H 0.000055 0.000054 0.000004 -0.001871 0.002201 0.000058 12 C 0.272591 -0.047386 -0.048110 -0.081859 0.000413 0.000337 13 H -0.040288 0.002134 -0.000486 -0.000070 0.000191 0.001577 14 C -0.079776 0.001737 0.000964 0.000823 0.000842 0.000192 15 H 0.002631 0.000057 -0.000062 -0.000068 -0.000009 0.000000 16 H -0.001871 0.002201 0.000058 0.000055 0.000054 0.000004 7 8 9 10 11 12 1 C -0.081859 -0.000070 0.000823 -0.000068 0.000055 0.272591 2 H 0.000413 0.000191 0.000842 -0.000009 0.000054 -0.047386 3 H 0.000337 0.001577 0.000192 0.000000 0.000004 -0.048110 4 C 0.272591 -0.040288 -0.079776 0.002631 -0.001871 -0.081859 5 H -0.047386 0.002134 0.001737 0.000057 0.002201 0.000413 6 H -0.048110 -0.000486 0.000964 -0.000062 0.000058 0.000337 7 C 5.269494 0.397885 0.545288 -0.051328 -0.054735 0.004570 8 H 0.397885 0.460062 -0.040748 -0.002132 0.002314 -0.000063 9 C 0.545288 -0.040748 5.194367 0.396082 0.399774 -0.000035 10 H -0.051328 -0.002132 0.396082 0.466465 -0.021613 0.000001 11 H -0.054735 0.002314 0.399774 -0.021613 0.468200 -0.000002 12 C 0.004570 -0.000063 -0.000035 0.000001 -0.000002 5.269494 13 H -0.000063 0.000002 0.000000 0.000000 0.000000 0.397885 14 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545288 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051328 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054735 13 14 15 16 1 C -0.040288 -0.079776 0.002631 -0.001871 2 H 0.002134 0.001737 0.000057 0.002201 3 H -0.000486 0.000964 -0.000062 0.000058 4 C -0.000070 0.000823 -0.000068 0.000055 5 H 0.000191 0.000842 -0.000009 0.000054 6 H 0.001577 0.000192 0.000000 0.000004 7 C -0.000063 -0.000035 0.000001 -0.000002 8 H 0.000002 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397885 0.545288 -0.051328 -0.054735 13 H 0.460062 -0.040748 -0.002132 0.002314 14 C -0.040748 5.194367 0.396082 0.399774 15 H -0.002132 0.396082 0.466465 -0.021613 16 H 0.002314 0.399774 -0.021613 0.468200 Mulliken charges: 1 1 C -0.452674 2 H 0.225730 3 H 0.218349 4 C -0.452674 5 H 0.225730 6 H 0.218349 7 C -0.207061 8 H 0.219624 9 C -0.419508 10 H 0.209976 11 H 0.205563 12 C -0.207061 13 H 0.219624 14 C -0.419508 15 H 0.209976 16 H 0.205563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008595 4 C -0.008595 7 C 0.012563 9 C -0.003969 12 C 0.012563 14 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7952 YY= -67.1015 ZZ= -37.1324 XY= 175.0838 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.2145 YY= -28.0918 ZZ= 1.8773 XY= 175.0838 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8938 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.1915 XYZ= -61.7385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.9998 YYYY= -1592.2925 ZZZZ= -120.6280 XXXY= 112.0124 XXXZ= 0.0000 YYYX= 1302.8057 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= 96.8207 XXZZ= -25.9593 YYZZ= -192.9405 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 85.4213 N-N= 2.132979188742D+02 E-N=-9.647767098770D+02 KE= 2.312831321647D+02 Symmetry A KE= 1.169401543506D+02 Symmetry B KE= 1.143429778141D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|TC1411|21-Oct-20 13|0||# opt hf/3-21g geom=connectivity||1,5 hexadiene opt||0,1|C,-1.47 44758132,-0.3419141688,-0.8541941473|H,-0.9708284414,-0.0992984391,0.0 741002085|H,-0.8849152903,0.0725927932,-1.6677787883|C,-1.5279833248,- 1.8852626928,-1.0118274566|H,-2.0839715096,-2.3056220482,-0.1821114637 |H,-2.0661290132,-2.12517055,-1.9251516257|C,-0.1426760589,-2.48055089 87,-1.0689963447|H,0.455825802,-2.1836084477,-1.9137444687|C,0.3614095 042,-3.2956864892,-0.1670218544|H,1.3596516615,-3.681996184,-0.2472599 815|H,-0.2051507866,-3.613164419,0.6891001908|C,-2.8575318591,0.261018 9318,-0.8726386826|H,-3.4034679531,0.1425840252,-1.7934566038|C,-3.418 7055243,0.8822896267,0.1428479535|H,-4.4127722461,1.2827786398,0.08284 25791|H,-2.9054470931,1.0187603228,1.077015651||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6926024|RMSD=2.500e-009|RMSF=1.824e-005|Dipole=0. 0023544,0.0079955,-0.0790807|Quadrupole=124.727187,-124.7020563,-0.025 1306,-40.0638756,-0.378741,-13.9419294|PG=C02 [X(C6H10)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 13:53:56 2013.