Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6684. 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 01-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche3t.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15499 5.69499 4.23542 C -0.20046 5.06275 3.51037 H -1.52257 5.25227 5.13752 H -1.54106 6.6369 3.90579 H 0.16712 5.50547 2.60827 C 0.35519 3.70711 3.98479 H 1.40661 3.79516 4.16272 H -0.13662 3.41703 4.88971 C 0.10544 2.64221 2.90072 H 0.49151 1.7003 3.23035 H -0.94598 2.55415 2.72278 C 0.81329 3.05969 1.59831 H 1.8765 3.1789 1.58177 C 0.08959 3.2761 0.47314 H -0.97362 3.15689 0.48968 H 0.58141 3.56617 -0.43177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 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(3,1,2,5) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -119.18 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 0.82 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 120.82 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 60.82 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -179.18 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -59.18 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -180.0 estimate D2E/DX2 ! ! D12 D(2,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 61.15 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -118.85 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -58.85 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 121.15 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -178.85 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 1.15 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 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 -1.154993 5.694992 4.235422 2 6 0 -0.200460 5.062750 3.510368 3 1 0 -1.522574 5.252271 5.137521 4 1 0 -1.541064 6.636901 3.905791 5 1 0 0.167121 5.505470 2.608269 6 6 0 0.355194 3.707105 3.984790 7 1 0 1.406615 3.795164 4.162725 8 1 0 -0.136622 3.417034 4.889707 9 6 0 0.105438 2.642209 2.900716 10 1 0 0.491509 1.700300 3.230347 11 1 0 -0.945983 2.554150 2.722782 12 6 0 0.813286 3.059695 1.598312 13 1 0 1.876496 3.178902 1.581773 14 6 0 0.089592 3.276101 0.473144 15 1 0 -0.973618 3.156892 0.489683 16 1 0 0.581409 3.566171 -0.431773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 2.509019 1.540000 2.691159 3.490808 2.272510 7 H 3.190057 2.148263 3.413728 4.102474 2.622561 8 H 2.579585 2.148263 2.313087 3.648026 3.107859 9 C 3.562248 2.514809 3.803438 4.436069 2.878819 10 H 4.436069 3.444314 4.506700 5.381227 3.869306 11 H 3.492371 2.732978 3.666508 4.292142 3.156328 12 C 4.215835 2.948875 4.773849 4.864548 2.723850 13 H 4.749999 3.403249 5.338153 5.388741 3.064078 14 C 4.642710 3.535671 5.316083 5.073173 3.087856 15 H 4.528290 3.654395 5.127803 4.909404 3.362367 16 H 5.415688 4.288536 6.187626 5.722651 3.629652 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.892724 2.694788 3.879663 2.272510 2.611944 14 C 3.547952 3.951832 4.424598 2.509019 3.201071 15 H 3.779451 4.423136 4.486474 2.691159 3.432127 16 H 4.424598 4.673630 5.371775 3.490808 4.111044 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.107829 1.070000 0.000000 14 C 2.579631 1.355200 2.105120 0.000000 15 H 2.313177 2.105120 3.052261 1.070000 0.000000 16 H 3.648058 2.105120 2.425200 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 -2.457098 -0.726051 0.202257 2 6 0 -1.264793 -0.412681 -0.360572 3 1 0 -3.010862 0.020121 0.732797 4 1 0 -2.844719 -1.719643 0.116099 5 1 0 -0.711028 -1.158852 -0.891112 6 6 0 -0.706909 1.017350 -0.236569 7 1 0 -0.592063 1.441248 -1.212285 8 1 0 -1.384736 1.616316 0.334999 9 6 0 0.661248 0.975222 0.469103 10 1 0 1.048868 1.968815 0.555260 11 1 0 0.546402 0.551324 1.444818 12 6 0 1.636812 0.113159 -0.353528 13 1 0 1.887940 0.396595 -1.354277 14 6 0 2.177243 -1.004440 0.190047 15 1 0 1.926115 -1.287875 1.190796 16 1 0 2.855071 -1.603405 -0.381521 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4614729 2.0622916 1.7358992 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 218.0420117590 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723084. 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) = -231.683795923 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -- -11.17867 -11.17276 -11.16596 -11.16557 -11.16153 Alpha occ. eigenvalues -- -11.15633 -1.09550 -1.03660 -0.97088 -0.85776 Alpha occ. eigenvalues -- -0.77033 -0.74988 -0.65243 -0.63293 -0.59582 Alpha occ. eigenvalues -- -0.59270 -0.54996 -0.52506 -0.50779 -0.47597 Alpha occ. eigenvalues -- -0.46492 -0.35714 -0.34715 Alpha virt. eigenvalues -- 0.17885 0.18850 0.29261 0.29924 0.30567 Alpha virt. eigenvalues -- 0.31447 0.32871 0.36470 0.36860 0.37378 Alpha virt. eigenvalues -- 0.38340 0.39034 0.43799 0.48755 0.51080 Alpha virt. eigenvalues -- 0.57848 0.58491 0.87024 0.89333 0.94911 Alpha virt. eigenvalues -- 0.95744 0.97241 1.01852 1.02002 1.02765 Alpha virt. eigenvalues -- 1.08709 1.09610 1.10005 1.10051 1.14017 Alpha virt. eigenvalues -- 1.17177 1.19549 1.29885 1.32497 1.35474 Alpha virt. eigenvalues -- 1.36058 1.39098 1.40071 1.40366 1.44258 Alpha virt. eigenvalues -- 1.45567 1.49073 1.60202 1.64436 1.65867 Alpha virt. eigenvalues -- 1.76045 1.78010 2.00345 2.10647 2.30817 Alpha virt. eigenvalues -- 2.48495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215869 0.533905 0.399580 0.394255 -0.037249 -0.084791 2 C 0.533905 5.303023 -0.053908 -0.051672 0.393622 0.281021 3 H 0.399580 -0.053908 0.467113 -0.019142 0.001891 -0.001895 4 H 0.394255 -0.051672 -0.019142 0.466586 -0.001129 0.002701 5 H -0.037249 0.393622 0.001891 -0.001129 0.428515 -0.031238 6 C -0.084791 0.281021 -0.001895 0.002701 -0.031238 5.461705 7 H 0.000902 -0.047062 0.000106 -0.000065 0.000191 0.383877 8 H 0.000883 -0.045957 0.002241 0.000089 0.001648 0.394597 9 C 0.001623 -0.096530 0.000024 -0.000078 -0.001524 0.236145 10 H -0.000045 0.004357 -0.000001 0.000001 0.000019 -0.045514 11 H 0.000986 0.000196 0.000051 -0.000010 0.000257 -0.043150 12 C 0.000159 -0.006622 -0.000004 0.000000 0.004622 -0.095701 13 H -0.000001 0.000169 0.000000 0.000000 0.000068 0.000029 14 C 0.000078 -0.000350 -0.000001 0.000000 0.001772 0.001038 15 H 0.000008 0.000121 0.000000 0.000000 0.000020 0.000034 16 H 0.000001 0.000010 0.000000 0.000000 0.000056 -0.000085 7 8 9 10 11 12 1 C 0.000902 0.000883 0.001623 -0.000045 0.000986 0.000159 2 C -0.047062 -0.045957 -0.096530 0.004357 0.000196 -0.006622 3 H 0.000106 0.002241 0.000024 -0.000001 0.000051 -0.000004 4 H -0.000065 0.000089 -0.000078 0.000001 -0.000010 0.000000 5 H 0.000191 0.001648 -0.001524 0.000019 0.000257 0.004622 6 C 0.383877 0.394597 0.236145 -0.045514 -0.043150 -0.095701 7 H 0.508423 -0.021792 -0.048380 -0.000991 0.003285 -0.001373 8 H -0.021792 0.484039 -0.039930 -0.001527 -0.001240 0.003889 9 C -0.048380 -0.039930 5.451516 0.385577 0.390932 0.283231 10 H -0.000991 -0.001527 0.385577 0.499765 -0.021307 -0.045671 11 H 0.003285 -0.001240 0.390932 -0.021307 0.482585 -0.046521 12 C -0.001373 0.003889 0.283231 -0.045671 -0.046521 5.307427 13 H 0.001404 -0.000027 -0.031729 -0.000210 0.001705 0.396943 14 C 0.000115 -0.000065 -0.084448 0.001183 0.001134 0.532124 15 H 0.000003 -0.000001 -0.001910 0.000085 0.002162 -0.052947 16 H 0.000002 0.000001 0.002681 -0.000061 0.000098 -0.052057 13 14 15 16 1 C -0.000001 0.000078 0.000008 0.000001 2 C 0.000169 -0.000350 0.000121 0.000010 3 H 0.000000 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000068 0.001772 0.000020 0.000056 6 C 0.000029 0.001038 0.000034 -0.000085 7 H 0.001404 0.000115 0.000003 0.000002 8 H -0.000027 -0.000065 -0.000001 0.000001 9 C -0.031729 -0.084448 -0.001910 0.002681 10 H -0.000210 0.001183 0.000085 -0.000061 11 H 0.001705 0.001134 0.002162 0.000098 12 C 0.396943 0.532124 -0.052947 -0.052057 13 H 0.446837 -0.038906 0.001961 -0.001199 14 C -0.038906 5.212850 0.399323 0.393437 15 H 0.001961 0.399323 0.457693 -0.018655 16 H -0.001199 0.393437 -0.018655 0.466135 Mulliken charges: 1 1 C -0.426163 2 C -0.214324 3 H 0.203946 4 H 0.208463 5 H 0.238457 6 C -0.458774 7 H 0.221354 8 H 0.223151 9 C -0.447200 10 H 0.224341 11 H 0.228836 12 C -0.227499 13 H 0.222956 14 C -0.419284 15 H 0.212102 16 H 0.209638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013753 2 C 0.024134 6 C -0.014270 9 C 0.005977 12 C -0.004543 14 C 0.002456 Electronic spatial extent (au): = 747.1505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1785 Y= 0.3247 Z= -0.0878 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7660 YY= -37.5386 ZZ= -38.6533 XY= -0.9490 XZ= -2.2459 YZ= 0.1430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7800 YY= 1.4474 ZZ= 0.3327 XY= -0.9490 XZ= -2.2459 YZ= 0.1430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4083 YYY= -0.2775 ZZZ= -0.1171 XYY= -0.3257 XXY= -4.2839 XXZ= 1.3916 XZZ= 4.2851 YZZ= 0.7941 YYZ= -0.3846 XYZ= -1.7470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -730.8255 YYYY= -225.7844 ZZZZ= -92.1287 XXXY= -10.5597 XXXZ= -28.6050 YYYX= 3.2183 YYYZ= 2.3924 ZZZX= -3.0519 ZZZY= -2.5216 XXYY= -142.9183 XXZZ= -136.1400 YYZZ= -53.5567 XXYZ= 2.2804 YYXZ= -0.2017 ZZXY= -3.7548 N-N= 2.180420117590D+02 E-N=-9.742075745231D+02 KE= 2.311232052174D+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 0.037312441 -0.020559430 -0.033146253 2 6 -0.033162689 0.010020746 0.046258408 3 1 -0.003806567 0.003155277 0.002429646 4 1 -0.004141616 0.001938390 0.003371235 5 1 0.002699539 -0.003197750 -0.001277431 6 6 -0.010975078 0.017483560 -0.021511440 7 1 0.011125732 -0.000291639 0.003373382 8 1 -0.002571157 -0.000456239 0.009429556 9 6 0.023649059 0.014154269 -0.013467953 10 1 0.002792704 -0.011032550 0.003450553 11 1 -0.008037962 -0.001834234 -0.001969223 12 6 -0.047800474 -0.003621738 -0.032591616 13 1 0.003380560 -0.000739989 0.004296678 14 6 0.035014557 -0.006861736 0.040249078 15 1 -0.001835283 0.000867403 -0.004509420 16 1 -0.003643766 0.000975661 -0.004385199 ------------------------------------------------------------------- Cartesian Forces: Max 0.047800474 RMS 0.017648868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042606085 RMS 0.009276530 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=-1.59248502D-02 EMin= 2.36824047D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08927762 RMS(Int)= 0.00196653 Iteration 2 RMS(Cart)= 0.00351779 RMS(Int)= 0.00020836 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00020832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04253 0.00000 -0.07660 -0.07660 2.48436 R2 2.02201 0.00205 0.00000 0.00528 0.00528 2.02729 R3 2.02201 0.00216 0.00000 0.00557 0.00557 2.02758 R4 2.02201 0.00068 0.00000 0.00175 0.00175 2.02376 R5 2.91018 -0.01264 0.00000 -0.04199 -0.04199 2.86819 R6 2.02201 0.01147 0.00000 0.02954 0.02954 2.05155 R7 2.02201 0.00928 0.00000 0.02390 0.02390 2.04591 R8 2.91018 0.01131 0.00000 0.03756 0.03756 2.94774 R9 2.02201 0.01178 0.00000 0.03035 0.03035 2.05236 R10 2.02201 0.00838 0.00000 0.02158 0.02158 2.04358 R11 2.91018 -0.01197 0.00000 -0.03976 -0.03976 2.87042 R12 2.02201 0.00321 0.00000 0.00827 0.00827 2.03028 R13 2.56096 -0.04261 0.00000 -0.07674 -0.07674 2.48422 R14 2.02201 0.00166 0.00000 0.00427 0.00427 2.02628 R15 2.02201 0.00230 0.00000 0.00592 0.00592 2.02793 A1 2.09440 0.00336 0.00000 0.01907 0.01907 2.11347 A2 2.09440 0.00363 0.00000 0.02062 0.02061 2.11501 A3 2.09440 -0.00698 0.00000 -0.03969 -0.03969 2.05470 A4 2.09440 -0.00240 0.00000 -0.00388 -0.00393 2.09047 A5 2.09440 0.01353 0.00000 0.05734 0.05729 2.15169 A6 2.09440 -0.01113 0.00000 -0.05346 -0.05351 2.04089 A7 1.91063 -0.00163 0.00000 0.00687 0.00631 1.91694 A8 1.91063 -0.00579 0.00000 -0.03357 -0.03376 1.87687 A9 1.91063 0.01187 0.00000 0.05755 0.05723 1.96786 A10 1.91063 0.00030 0.00000 -0.02262 -0.02282 1.88781 A11 1.91063 -0.00366 0.00000 -0.00875 -0.00944 1.90119 A12 1.91063 -0.00108 0.00000 0.00052 0.00088 1.91151 A13 1.91063 -0.00314 0.00000 -0.01258 -0.01241 1.89822 A14 1.91063 -0.00257 0.00000 -0.00206 -0.00248 1.90815 A15 1.91063 0.01270 0.00000 0.06019 0.05997 1.97060 A16 1.91063 0.00085 0.00000 -0.01741 -0.01771 1.89292 A17 1.91063 -0.00435 0.00000 -0.02093 -0.02097 1.88967 A18 1.91063 -0.00349 0.00000 -0.00721 -0.00786 1.90278 A19 2.09440 -0.01251 0.00000 -0.05960 -0.05960 2.03479 A20 2.09440 0.01596 0.00000 0.06763 0.06763 2.16202 A21 2.09440 -0.00344 0.00000 -0.00803 -0.00803 2.08636 A22 2.09440 0.00270 0.00000 0.01537 0.01537 2.10977 A23 2.09440 0.00401 0.00000 0.02280 0.02279 2.11719 A24 2.09440 -0.00671 0.00000 -0.03817 -0.03817 2.05623 D1 -3.14159 -0.00021 0.00000 -0.00795 -0.00809 3.13350 D2 0.00000 0.00031 0.00000 0.01038 0.01052 0.01052 D3 0.00000 -0.00003 0.00000 -0.00376 -0.00391 -0.00391 D4 3.14159 0.00049 0.00000 0.01456 0.01471 -3.12689 D5 -2.08008 0.00155 0.00000 0.00525 0.00551 -2.07457 D6 0.01431 -0.00263 0.00000 -0.03880 -0.03839 -0.02407 D7 2.10871 -0.00023 0.00000 -0.02348 -0.02386 2.08485 D8 1.06151 0.00207 0.00000 0.02358 0.02363 1.08514 D9 -3.12728 -0.00212 0.00000 -0.02048 -0.02026 3.13564 D10 -1.03289 0.00028 0.00000 -0.00516 -0.00573 -1.03862 D11 3.14159 0.00288 0.00000 0.06502 0.06494 -3.07665 D12 -1.04720 0.00042 0.00000 0.03473 0.03455 -1.01265 D13 1.04720 0.00235 0.00000 0.06150 0.06153 1.10873 D14 1.04720 -0.00015 0.00000 0.02672 0.02668 1.07388 D15 3.14159 -0.00260 0.00000 -0.00357 -0.00370 3.13789 D16 -1.04720 -0.00067 0.00000 0.02320 0.02327 -1.02392 D17 -1.04720 0.00239 0.00000 0.05947 0.05957 -0.98763 D18 1.04720 -0.00006 0.00000 0.02918 0.02918 1.07638 D19 3.14159 0.00187 0.00000 0.05594 0.05616 -3.08543 D20 1.06727 -0.00049 0.00000 -0.01061 -0.01074 1.05653 D21 -2.07432 -0.00041 0.00000 -0.00773 -0.00789 -2.08221 D22 -1.02713 -0.00175 0.00000 -0.01925 -0.01905 -1.04617 D23 2.11447 -0.00167 0.00000 -0.01637 -0.01619 2.09827 D24 -3.12152 0.00200 0.00000 0.01931 0.01927 -3.10225 D25 0.02007 0.00208 0.00000 0.02219 0.02213 0.04220 D26 0.00000 -0.00014 0.00000 -0.00371 -0.00373 -0.00373 D27 -3.14159 -0.00023 0.00000 -0.00580 -0.00583 3.13577 D28 3.14159 -0.00006 0.00000 -0.00082 -0.00080 3.14079 D29 0.00000 -0.00015 0.00000 -0.00292 -0.00289 -0.00289 Item Value Threshold Converged? Maximum Force 0.042606 0.000450 NO RMS Force 0.009277 0.000300 NO Maximum Displacement 0.253692 0.001800 NO RMS Displacement 0.087672 0.001200 NO Predicted change in Energy=-8.533812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158690 5.712608 4.319684 2 6 0 -0.237517 5.110311 3.600639 3 1 0 -1.538660 5.267416 5.218748 4 1 0 -1.558890 6.663793 4.025912 5 1 0 0.121435 5.570471 2.702699 6 6 0 0.347931 3.757207 3.961212 7 1 0 1.416486 3.850972 4.128535 8 1 0 -0.112210 3.439214 4.888187 9 6 0 0.100694 2.680204 2.860235 10 1 0 0.485360 1.727147 3.211292 11 1 0 -0.962582 2.578857 2.691007 12 6 0 0.781955 3.012986 1.544036 13 1 0 1.852230 3.104121 1.566169 14 6 0 0.139463 3.192689 0.411312 15 1 0 -0.928276 3.106188 0.364521 16 1 0 0.662615 3.431923 -0.494610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314667 0.000000 3 H 1.072795 2.082291 0.000000 4 H 1.072947 2.083313 1.836610 0.000000 5 H 2.067259 1.070929 3.029564 2.402028 0.000000 6 C 2.494394 1.517778 2.724216 3.476837 2.218802 7 H 3.183357 2.144839 3.453661 4.095774 2.582023 8 H 2.566445 2.113302 2.342297 3.637900 3.061568 9 C 3.593259 2.562811 3.865712 4.470123 2.894631 10 H 4.451441 3.481370 4.545332 5.404909 3.893873 11 H 3.537152 2.785930 3.734928 4.338693 3.181978 12 C 4.331083 3.109294 4.896041 4.996765 2.884357 13 H 4.842694 3.539902 5.433168 5.509750 3.220285 14 C 4.828101 3.740480 5.498366 5.291342 3.302215 15 H 4.742344 3.868606 5.348551 5.143930 3.555511 16 H 5.629928 4.516445 6.391956 5.984578 3.884462 6 7 8 9 10 6 C 0.000000 7 H 1.085634 0.000000 8 H 1.082650 1.755997 0.000000 9 C 1.559875 2.170390 2.175778 0.000000 10 H 2.168504 2.493785 2.469866 1.086060 0.000000 11 H 2.172412 3.056915 2.508175 1.081418 1.758591 12 C 2.566122 2.790069 3.487771 1.518961 2.126286 13 H 2.902701 2.704326 3.873902 2.218601 2.543781 14 C 3.600546 3.985207 4.490715 2.502273 3.179206 15 H 3.871527 4.496712 4.608733 2.732916 3.464712 16 H 4.478748 4.702913 5.438281 3.483650 4.083061 11 12 13 14 15 11 H 0.000000 12 C 2.132469 0.000000 13 H 3.076416 1.074376 0.000000 14 C 2.605438 1.314593 2.067634 0.000000 15 H 2.385748 2.079624 3.029055 1.072259 0.000000 16 H 3.676567 2.084664 2.401967 1.073133 1.837156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.527091 -0.695982 0.202720 2 6 0 -1.370262 -0.400632 -0.347609 3 1 0 -3.080964 0.037734 0.755690 4 1 0 -2.947791 -1.679341 0.117684 5 1 0 -0.831609 -1.151555 -0.888771 6 6 0 -0.722741 0.967998 -0.241681 7 1 0 -0.605363 1.397563 -1.231781 8 1 0 -1.392541 1.602849 0.324412 9 6 0 0.670142 0.923730 0.459125 10 1 0 1.043047 1.938811 0.559520 11 1 0 0.560002 0.500089 1.447995 12 6 0 1.695982 0.113948 -0.314920 13 1 0 1.928076 0.454485 -1.307115 14 6 0 2.293781 -0.956507 0.159333 15 1 0 2.078935 -1.314835 1.146846 16 1 0 3.009348 -1.501134 -0.426293 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9534839 1.9156400 1.6524835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1856851781 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= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003827 -0.002169 -0.001572 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.691828190 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 0.000499088 0.000614079 -0.001910085 2 6 0.001381380 -0.006683568 0.000461759 3 1 -0.002143457 0.001701762 0.001454806 4 1 -0.001247680 0.000350336 0.002095580 5 1 0.001985211 -0.000113466 -0.002708744 6 6 -0.002437488 0.003592056 -0.004858919 7 1 0.000611607 -0.000210238 0.000057733 8 1 0.001898467 -0.003782418 0.000972753 9 6 0.004828772 0.003729146 -0.002879931 10 1 -0.001128496 -0.000098919 0.001987361 11 1 -0.001544065 -0.000650282 0.001385094 12 6 -0.003028681 0.000943217 0.006016848 13 1 0.001847929 -0.000226188 0.001886309 14 6 0.001779011 0.000599182 0.000159803 15 1 -0.001365678 0.000678384 -0.002824631 16 1 -0.001935919 -0.000443084 -0.001295737 ------------------------------------------------------------------- Cartesian Forces: Max 0.006683568 RMS 0.002362946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006172342 RMS 0.002087830 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= -8.03D-03 DEPred=-8.53D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 5.0454D-01 8.0113D-01 Trust test= 9.41D-01 RLast= 2.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00241 0.01247 0.01250 Eigenvalues --- 0.02681 0.02681 0.02681 0.02684 0.03957 Eigenvalues --- 0.04008 0.05299 0.05318 0.09227 0.09323 Eigenvalues --- 0.12774 0.12848 0.14625 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.20612 0.22000 Eigenvalues --- 0.22012 0.23733 0.27663 0.28519 0.29651 Eigenvalues --- 0.36653 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37569 Eigenvalues --- 0.53930 0.59671 RFO step: Lambda=-1.59080388D-03 EMin= 2.36732182D-03 Quartic linear search produced a step of 0.00196. Iteration 1 RMS(Cart)= 0.04594272 RMS(Int)= 0.00107871 Iteration 2 RMS(Cart)= 0.00120789 RMS(Int)= 0.00005960 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00005960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48436 0.00415 -0.00015 0.00164 0.00149 2.48585 R2 2.02729 0.00127 0.00001 0.00382 0.00383 2.03112 R3 2.02758 0.00020 0.00001 0.00098 0.00099 2.02857 R4 2.02376 0.00289 0.00000 0.00786 0.00786 2.03162 R5 2.86819 -0.00372 -0.00008 -0.01627 -0.01635 2.85184 R6 2.05155 0.00059 0.00006 0.00391 0.00396 2.05551 R7 2.04591 0.00114 0.00005 0.00492 0.00496 2.05088 R8 2.94774 -0.00617 0.00007 -0.01857 -0.01849 2.92924 R9 2.05236 0.00033 0.00006 0.00326 0.00332 2.05568 R10 2.04358 0.00136 0.00004 0.00534 0.00538 2.04896 R11 2.87042 -0.00429 -0.00008 -0.01807 -0.01814 2.85227 R12 2.03028 0.00186 0.00002 0.00562 0.00564 2.03592 R13 2.48422 0.00427 -0.00015 0.00186 0.00171 2.48593 R14 2.02628 0.00143 0.00001 0.00415 0.00416 2.03044 R15 2.02793 0.00005 0.00001 0.00060 0.00061 2.02854 A1 2.11347 0.00218 0.00004 0.01499 0.01500 2.12847 A2 2.11501 0.00137 0.00004 0.01010 0.01012 2.12513 A3 2.05470 -0.00355 -0.00008 -0.02504 -0.02514 2.02956 A4 2.09047 0.00007 -0.00001 0.00295 0.00293 2.09340 A5 2.15169 0.00334 0.00011 0.01960 0.01970 2.17139 A6 2.04089 -0.00341 -0.00010 -0.02242 -0.02254 2.01835 A7 1.91694 0.00103 0.00001 0.00067 0.00050 1.91745 A8 1.87687 0.00430 -0.00007 0.03785 0.03778 1.91466 A9 1.96786 -0.00444 0.00011 -0.01464 -0.01453 1.95333 A10 1.88781 -0.00104 -0.00004 -0.00895 -0.00918 1.87863 A11 1.90119 0.00114 -0.00002 -0.00652 -0.00663 1.89456 A12 1.91151 -0.00089 0.00000 -0.00800 -0.00794 1.90358 A13 1.89822 -0.00004 -0.00002 -0.00997 -0.00996 1.88826 A14 1.90815 0.00042 0.00000 -0.00299 -0.00294 1.90522 A15 1.97060 -0.00430 0.00012 -0.01397 -0.01380 1.95680 A16 1.89292 -0.00095 -0.00003 -0.00750 -0.00774 1.88518 A17 1.88967 0.00247 -0.00004 0.01530 0.01514 1.90480 A18 1.90278 0.00248 -0.00002 0.01923 0.01916 1.92193 A19 2.03479 -0.00348 -0.00012 -0.02355 -0.02368 2.01111 A20 2.16202 0.00313 0.00013 0.01940 0.01953 2.18155 A21 2.08636 0.00035 -0.00002 0.00417 0.00414 2.09051 A22 2.10977 0.00231 0.00003 0.01550 0.01552 2.12528 A23 2.11719 0.00119 0.00004 0.00914 0.00917 2.12636 A24 2.05623 -0.00350 -0.00007 -0.02462 -0.02471 2.03152 D1 3.13350 0.00008 -0.00002 0.00482 0.00483 3.13833 D2 0.01052 -0.00003 0.00002 -0.00283 -0.00284 0.00768 D3 -0.00391 -0.00028 -0.00001 -0.00743 -0.00741 -0.01132 D4 -3.12689 -0.00039 0.00003 -0.01509 -0.01509 3.14121 D5 -2.07457 -0.00078 0.00001 -0.00173 -0.00179 -2.07636 D6 -0.02407 0.00099 -0.00008 0.00956 0.00955 -0.01453 D7 2.08485 0.00005 -0.00005 0.01614 0.01604 2.10089 D8 1.08514 -0.00092 0.00005 -0.00942 -0.00940 1.07574 D9 3.13564 0.00086 -0.00004 0.00187 0.00194 3.13758 D10 -1.03862 -0.00009 -0.00001 0.00846 0.00843 -1.03019 D11 -3.07665 -0.00029 0.00013 0.04782 0.04800 -3.02865 D12 -1.01265 -0.00122 0.00007 0.03128 0.03138 -0.98126 D13 1.10873 -0.00063 0.00012 0.04432 0.04445 1.15318 D14 1.07388 0.00056 0.00005 0.06141 0.06147 1.13535 D15 3.13789 -0.00037 -0.00001 0.04487 0.04485 -3.10044 D16 -1.02392 0.00021 0.00005 0.05791 0.05792 -0.96600 D17 -0.98763 0.00165 0.00012 0.08067 0.08078 -0.90685 D18 1.07638 0.00073 0.00006 0.06412 0.06417 1.14055 D19 -3.08543 0.00131 0.00011 0.07716 0.07723 -3.00820 D20 1.05653 0.00001 -0.00002 0.02992 0.02987 1.08640 D21 -2.08221 -0.00011 -0.00002 0.02185 0.02185 -2.06036 D22 -1.04617 0.00108 -0.00004 0.04080 0.04085 -1.00532 D23 2.09827 0.00096 -0.00003 0.03272 0.03283 2.13110 D24 -3.10225 -0.00056 0.00004 0.03046 0.03036 -3.07188 D25 0.04220 -0.00068 0.00004 0.02238 0.02234 0.06454 D26 -0.00373 0.00023 -0.00001 0.01009 0.01011 0.00638 D27 3.13577 0.00052 -0.00001 0.01990 0.01992 -3.12750 D28 3.14079 0.00012 0.00000 0.00183 0.00179 -3.14060 D29 -0.00289 0.00040 -0.00001 0.01164 0.01160 0.00871 Item Value Threshold Converged? Maximum Force 0.006172 0.000450 NO RMS Force 0.002088 0.000300 NO Maximum Displacement 0.149225 0.001800 NO RMS Displacement 0.045910 0.001200 NO Predicted change in Energy=-8.322013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166928 5.706298 4.318634 2 6 0 -0.266313 5.085243 3.588156 3 1 0 -1.522729 5.301398 5.248527 4 1 0 -1.582087 6.650590 4.021490 5 1 0 0.064513 5.518363 2.661454 6 6 0 0.356540 3.758619 3.948144 7 1 0 1.431933 3.874397 4.063395 8 1 0 -0.040637 3.413511 4.897341 9 6 0 0.089694 2.681452 2.865886 10 1 0 0.461335 1.728551 3.236309 11 1 0 -0.979653 2.587757 2.713084 12 6 0 0.774231 3.005809 1.560373 13 1 0 1.849726 3.051137 1.604663 14 6 0 0.157717 3.221494 0.418480 15 1 0 -0.913113 3.185154 0.338049 16 1 0 0.697116 3.436334 -0.484406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315453 0.000000 3 H 1.074820 2.093355 0.000000 4 H 1.073470 2.090299 1.824681 0.000000 5 H 2.073165 1.075089 3.042919 2.417215 0.000000 6 C 2.500334 1.509128 2.757320 3.482405 2.199443 7 H 3.189841 2.139168 3.488681 4.097965 2.556932 8 H 2.619218 2.135318 2.425705 3.690781 3.072564 9 C 3.583192 2.535078 3.891144 4.459184 2.844379 10 H 4.432284 3.452629 4.555301 5.386887 3.853648 11 H 3.512572 2.740810 3.753299 4.310622 3.111495 12 C 4.320734 3.085236 4.914085 4.989364 2.833550 13 H 4.849301 3.542520 5.451135 5.529417 3.223507 14 C 4.810420 3.701378 5.520802 5.269468 3.211732 15 H 4.718649 3.819932 5.381721 5.101422 3.434796 16 H 5.629973 4.498095 6.424383 5.985759 3.825110 6 7 8 9 10 6 C 0.000000 7 H 1.087731 0.000000 8 H 1.085276 1.753951 0.000000 9 C 1.550089 2.158414 2.163262 0.000000 10 H 2.153804 2.496155 2.418697 1.087819 0.000000 11 H 2.163724 3.048693 2.516862 1.084265 1.757397 12 C 2.538235 2.729860 3.459131 1.509359 2.130271 13 H 2.867410 2.626342 3.813990 2.196603 2.517763 14 C 3.575830 3.916033 4.487361 2.507203 3.203314 15 H 3.869582 4.455615 4.647634 2.765737 3.522884 16 H 4.457282 4.627565 5.432127 3.487588 4.100712 11 12 13 14 15 11 H 0.000000 12 C 2.140004 0.000000 13 H 3.073874 1.077360 0.000000 14 C 2.638265 1.315495 2.073389 0.000000 15 H 2.449919 2.091261 3.042293 1.074462 0.000000 16 H 3.708852 2.091033 2.416836 1.073458 1.825476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526596 -0.693200 0.187282 2 6 0 -1.351788 -0.398589 -0.325988 3 1 0 -3.123564 0.039453 0.699225 4 1 0 -2.945419 -1.678660 0.111168 5 1 0 -0.780325 -1.157694 -0.828984 6 6 0 -0.707383 0.964170 -0.254597 7 1 0 -0.551912 1.352504 -1.258680 8 1 0 -1.364799 1.652925 0.266215 9 6 0 0.659918 0.920182 0.474328 10 1 0 1.014167 1.941765 0.593604 11 1 0 0.522940 0.495289 1.462424 12 6 0 1.688285 0.126406 -0.294139 13 1 0 1.938379 0.518194 -1.266076 14 6 0 2.275764 -0.967539 0.140236 15 1 0 2.050019 -1.386553 1.103529 16 1 0 3.011310 -1.485804 -0.445157 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9682761 1.9375293 1.6643018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7544081872 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002757 0.002198 0.000582 Ang= -0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722999. 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) = -231.692616865 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.000455294 0.000871773 0.000683551 2 6 0.001294160 -0.000703367 0.000011381 3 1 -0.000050772 0.000037643 -0.000026350 4 1 -0.000366899 -0.000170578 -0.000130118 5 1 -0.000077351 -0.000130250 -0.000002911 6 6 -0.000088162 0.000486674 0.000730047 7 1 -0.000472232 0.000425846 0.000160188 8 1 0.000573147 0.000473164 -0.000286211 9 6 -0.000772681 -0.000647790 -0.000541179 10 1 -0.000495722 0.000328191 -0.000835818 11 1 0.000399543 -0.000237495 0.000186690 12 6 0.000980313 -0.001230167 0.001369085 13 1 -0.000016313 0.000073151 -0.000230600 14 6 -0.000380246 0.000039644 -0.001065694 15 1 0.000019139 -0.000154178 -0.000093256 16 1 -0.000090631 0.000537741 0.000071194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001369085 RMS 0.000545656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001754086 RMS 0.000399949 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 1 2 3 DE= -7.89D-04 DEPred=-8.32D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 8.4853D-01 6.4143D-01 Trust test= 9.48D-01 RLast= 2.14D-01 DXMaxT set to 6.41D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00238 0.00241 0.01263 0.01277 Eigenvalues --- 0.02681 0.02682 0.02682 0.02757 0.03967 Eigenvalues --- 0.04064 0.05313 0.05360 0.09065 0.09635 Eigenvalues --- 0.12475 0.12889 0.14377 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16042 0.20184 0.21984 Eigenvalues --- 0.22012 0.23528 0.27580 0.28521 0.31126 Eigenvalues --- 0.37018 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37323 0.37524 Eigenvalues --- 0.53930 0.59265 RFO step: Lambda=-1.21507014D-04 EMin= 2.35176934D-03 Quartic linear search produced a step of -0.01189. Iteration 1 RMS(Cart)= 0.02822582 RMS(Int)= 0.00032404 Iteration 2 RMS(Cart)= 0.00048472 RMS(Int)= 0.00001481 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48585 0.00124 -0.00002 0.00301 0.00299 2.48884 R2 2.03112 -0.00002 -0.00005 0.00015 0.00011 2.03122 R3 2.02857 0.00003 -0.00001 0.00009 0.00008 2.02864 R4 2.03162 -0.00007 -0.00009 0.00031 0.00021 2.03183 R5 2.85184 -0.00035 0.00019 -0.00193 -0.00174 2.85010 R6 2.05551 -0.00040 -0.00005 -0.00106 -0.00111 2.05441 R7 2.05088 -0.00061 -0.00006 -0.00149 -0.00155 2.04933 R8 2.92924 0.00175 0.00022 0.00451 0.00473 2.93397 R9 2.05568 -0.00074 -0.00004 -0.00200 -0.00204 2.05365 R10 2.04896 -0.00040 -0.00006 -0.00089 -0.00095 2.04801 R11 2.85227 0.00003 0.00022 -0.00075 -0.00053 2.85174 R12 2.03592 -0.00002 -0.00007 0.00024 0.00017 2.03609 R13 2.48593 0.00123 -0.00002 0.00300 0.00298 2.48891 R14 2.03044 -0.00001 -0.00005 0.00022 0.00017 2.03061 R15 2.02854 0.00000 -0.00001 0.00000 -0.00001 2.02853 A1 2.12847 0.00001 -0.00018 0.00092 0.00072 2.12919 A2 2.12513 0.00010 -0.00012 0.00110 0.00096 2.12609 A3 2.02956 -0.00010 0.00030 -0.00194 -0.00166 2.02790 A4 2.09340 -0.00012 -0.00003 -0.00026 -0.00033 2.09307 A5 2.17139 0.00035 -0.00023 0.00234 0.00208 2.17347 A6 2.01835 -0.00023 0.00027 -0.00221 -0.00197 2.01638 A7 1.91745 -0.00026 -0.00001 -0.00346 -0.00346 1.91399 A8 1.91466 -0.00014 -0.00045 0.00168 0.00123 1.91589 A9 1.95333 -0.00008 0.00017 -0.00130 -0.00112 1.95221 A10 1.87863 -0.00019 0.00011 -0.00292 -0.00281 1.87582 A11 1.89456 0.00032 0.00008 0.00235 0.00243 1.89699 A12 1.90358 0.00035 0.00009 0.00361 0.00370 1.90727 A13 1.88826 0.00068 0.00012 0.00422 0.00433 1.89259 A14 1.90522 0.00004 0.00003 0.00123 0.00127 1.90649 A15 1.95680 -0.00039 0.00016 -0.00257 -0.00240 1.95440 A16 1.88518 -0.00028 0.00009 -0.00356 -0.00347 1.88172 A17 1.90480 -0.00041 -0.00018 -0.00369 -0.00387 1.90094 A18 1.92193 0.00036 -0.00023 0.00429 0.00406 1.92600 A19 2.01111 0.00021 0.00028 0.00033 0.00056 2.01167 A20 2.18155 0.00007 -0.00023 0.00102 0.00074 2.18229 A21 2.09051 -0.00028 -0.00005 -0.00127 -0.00138 2.08913 A22 2.12528 0.00003 -0.00018 0.00107 0.00087 2.12615 A23 2.12636 0.00007 -0.00011 0.00085 0.00073 2.12709 A24 2.03152 -0.00009 0.00029 -0.00186 -0.00158 2.02994 D1 3.13833 -0.00013 -0.00006 -0.00822 -0.00828 3.13005 D2 0.00768 0.00007 0.00003 0.00632 0.00636 0.01404 D3 -0.01132 0.00026 0.00009 0.00494 0.00502 -0.00630 D4 3.14121 0.00045 0.00018 0.01948 0.01966 -3.12231 D5 -2.07636 0.00015 0.00002 0.00439 0.00442 -2.07194 D6 -0.01453 -0.00033 -0.00011 -0.00023 -0.00034 -0.01487 D7 2.10089 -0.00003 -0.00019 0.00463 0.00444 2.10533 D8 1.07574 0.00034 0.00011 0.01836 0.01847 1.09422 D9 3.13758 -0.00014 -0.00002 0.01374 0.01372 -3.13189 D10 -1.03019 0.00016 -0.00010 0.01860 0.01850 -1.01169 D11 -3.02865 -0.00009 -0.00057 0.03864 0.03806 -2.99059 D12 -0.98126 -0.00002 -0.00037 0.03743 0.03706 -0.94420 D13 1.15318 0.00021 -0.00053 0.04203 0.04150 1.19468 D14 1.13535 0.00007 -0.00073 0.04221 0.04148 1.17683 D15 -3.10044 0.00014 -0.00053 0.04100 0.04047 -3.05997 D16 -0.96600 0.00037 -0.00069 0.04560 0.04491 -0.92109 D17 -0.90685 -0.00007 -0.00096 0.04238 0.04142 -0.86543 D18 1.14055 0.00000 -0.00076 0.04118 0.04042 1.18096 D19 -3.00820 0.00023 -0.00092 0.04577 0.04485 -2.96335 D20 1.08640 -0.00003 -0.00036 -0.00852 -0.00888 1.07752 D21 -2.06036 0.00023 -0.00026 0.01128 0.01103 -2.04933 D22 -1.00532 -0.00037 -0.00049 -0.00970 -0.01020 -1.01552 D23 2.13110 -0.00010 -0.00039 0.01010 0.00971 2.14081 D24 -3.07188 0.00000 -0.00036 -0.00568 -0.00604 -3.07792 D25 0.06454 0.00027 -0.00027 0.01413 0.01387 0.07841 D26 0.00638 -0.00029 -0.00012 -0.01529 -0.01540 -0.00903 D27 -3.12750 -0.00061 -0.00024 -0.02636 -0.02659 3.12909 D28 -3.14060 -0.00001 -0.00002 0.00535 0.00533 -3.13528 D29 0.00871 -0.00033 -0.00014 -0.00572 -0.00586 0.00284 Item Value Threshold Converged? Maximum Force 0.001754 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.092016 0.001800 NO RMS Displacement 0.028291 0.001200 NO Predicted change in Energy=-6.195514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166838 5.708093 4.338334 2 6 0 -0.279696 5.086669 3.589070 3 1 0 -1.493842 5.310530 5.281928 4 1 0 -1.608212 6.639471 4.038079 5 1 0 0.015820 5.509316 2.645620 6 6 0 0.360463 3.766666 3.939046 7 1 0 1.436226 3.894518 4.030001 8 1 0 -0.008955 3.422846 4.898924 9 6 0 0.077357 2.683769 2.863068 10 1 0 0.426933 1.725959 3.239107 11 1 0 -0.992236 2.607829 2.705767 12 6 0 0.779262 2.983937 1.561322 13 1 0 1.854882 3.015559 1.615576 14 6 0 0.176705 3.216090 0.413406 15 1 0 -0.893799 3.198938 0.321820 16 1 0 0.727276 3.435919 -0.481492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317036 0.000000 3 H 1.074876 2.095241 0.000000 4 H 1.073512 2.092309 1.823822 0.000000 5 H 2.074481 1.075201 3.044457 2.419436 0.000000 6 C 2.502242 1.508209 2.761394 3.484034 2.197398 7 H 3.187486 2.135424 3.486791 4.099199 2.557662 8 H 2.622463 2.134790 2.432064 3.693962 3.071050 9 C 3.587612 2.535447 3.901208 4.457507 2.834569 10 H 4.427843 3.451980 4.551005 5.377989 3.851626 11 H 3.508190 2.726277 3.767334 4.290526 3.072201 12 C 4.349728 3.107191 4.941959 5.019690 2.852382 13 H 4.877903 3.569397 5.470191 5.567250 3.265266 14 C 4.839447 3.713786 5.556970 5.295632 3.204302 15 H 4.743712 3.823032 5.424164 5.114513 3.400780 16 H 5.655190 4.506489 6.454809 6.011970 3.818898 6 7 8 9 10 6 C 0.000000 7 H 1.087145 0.000000 8 H 1.084457 1.751014 0.000000 9 C 1.552592 2.161983 2.167578 0.000000 10 H 2.158429 2.519292 2.413382 1.086742 0.000000 11 H 2.166490 3.050671 2.537919 1.083762 1.753906 12 C 2.538037 2.712036 3.457386 1.509078 2.126407 13 H 2.862860 2.603323 3.797387 2.196797 2.517530 14 C 3.573099 3.889270 4.494117 2.508800 3.204323 15 H 3.870377 4.434350 4.667223 2.768842 3.524849 16 H 4.448046 4.589826 5.430570 3.489156 4.105731 11 12 13 14 15 11 H 0.000000 12 C 2.142293 0.000000 13 H 3.075848 1.077451 0.000000 14 C 2.644111 1.317073 2.074055 0.000000 15 H 2.458110 2.093257 3.043465 1.074551 0.000000 16 H 3.714980 2.092864 2.417828 1.073451 1.824652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544864 -0.679337 0.180636 2 6 0 -1.357597 -0.403330 -0.318166 3 1 0 -3.148196 0.068656 0.662150 4 1 0 -2.963022 -1.666920 0.133177 5 1 0 -0.777604 -1.179899 -0.783574 6 6 0 -0.702146 0.953940 -0.264350 7 1 0 -0.531651 1.318150 -1.274383 8 1 0 -1.360581 1.659976 0.229637 9 6 0 0.657066 0.910040 0.484755 10 1 0 1.004633 1.929935 0.626244 11 1 0 0.510661 0.470710 1.464600 12 6 0 1.701613 0.139602 -0.285092 13 1 0 1.954503 0.546300 -1.250258 14 6 0 2.285888 -0.965022 0.130971 15 1 0 2.055302 -1.403318 1.084588 16 1 0 3.016190 -1.478948 -0.464711 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0500559 1.9194869 1.6542457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5560909835 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000518 0.000817 0.000467 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. 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) = -231.692643923 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244795 -0.000548367 -0.000631983 2 6 -0.001315170 0.000104457 0.000034890 3 1 0.000222103 -0.000023817 0.000005627 4 1 0.000325946 0.000140702 0.000028069 5 1 0.000149308 0.000143473 0.000148894 6 6 0.000456028 0.000286698 0.000527820 7 1 0.000089174 -0.000189784 -0.000036859 8 1 -0.000076958 0.000128617 -0.000052641 9 6 0.000002569 -0.000962225 -0.000243042 10 1 -0.000054868 -0.000014372 0.000239147 11 1 0.000103620 0.000086988 -0.000056341 12 6 -0.000461336 0.001360328 -0.000526591 13 1 -0.000140550 -0.000286305 -0.000155972 14 6 0.000277815 0.000290757 0.000618075 15 1 0.000055182 -0.000159386 0.000120464 16 1 0.000122342 -0.000357764 -0.000019559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360328 RMS 0.000399127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001078006 RMS 0.000247664 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 1 2 3 4 DE= -2.71D-05 DEPred=-6.20D-05 R= 4.37D-01 Trust test= 4.37D-01 RLast= 1.36D-01 DXMaxT set to 6.41D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00229 0.00238 0.00268 0.01263 0.01505 Eigenvalues --- 0.02631 0.02681 0.02681 0.03210 0.03959 Eigenvalues --- 0.04256 0.05347 0.05357 0.09053 0.09724 Eigenvalues --- 0.12525 0.12871 0.14012 0.15998 0.16000 Eigenvalues --- 0.16000 0.16011 0.16022 0.19457 0.21961 Eigenvalues --- 0.22001 0.23345 0.27616 0.28521 0.31453 Eigenvalues --- 0.36949 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37294 0.37459 Eigenvalues --- 0.53939 0.61601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.85194954D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64464 0.35536 Iteration 1 RMS(Cart)= 0.00798341 RMS(Int)= 0.00002276 Iteration 2 RMS(Cart)= 0.00004536 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48884 -0.00108 -0.00106 -0.00032 -0.00138 2.48746 R2 2.03122 -0.00005 -0.00004 -0.00006 -0.00010 2.03112 R3 2.02864 -0.00002 -0.00003 0.00002 -0.00001 2.02863 R4 2.03183 -0.00003 -0.00008 -0.00005 -0.00012 2.03171 R5 2.85010 0.00009 0.00062 -0.00060 0.00002 2.85012 R6 2.05441 0.00006 0.00039 -0.00030 0.00010 2.05450 R7 2.04933 -0.00006 0.00055 -0.00075 -0.00020 2.04912 R8 2.93397 0.00006 -0.00168 0.00274 0.00106 2.93503 R9 2.05365 0.00008 0.00072 -0.00068 0.00004 2.05368 R10 2.04801 -0.00010 0.00034 -0.00056 -0.00022 2.04779 R11 2.85174 0.00007 0.00019 -0.00007 0.00012 2.85186 R12 2.03609 -0.00016 -0.00006 -0.00022 -0.00028 2.03581 R13 2.48891 -0.00087 -0.00106 -0.00009 -0.00115 2.48776 R14 2.03061 -0.00006 -0.00006 -0.00006 -0.00012 2.03049 R15 2.02853 0.00001 0.00000 0.00003 0.00003 2.02856 A1 2.12919 -0.00010 -0.00026 -0.00017 -0.00043 2.12876 A2 2.12609 -0.00010 -0.00034 0.00003 -0.00031 2.12578 A3 2.02790 0.00020 0.00059 0.00016 0.00075 2.02865 A4 2.09307 -0.00007 0.00012 -0.00036 -0.00025 2.09282 A5 2.17347 0.00004 -0.00074 0.00118 0.00044 2.17391 A6 2.01638 0.00003 0.00070 -0.00071 -0.00002 2.01637 A7 1.91399 0.00028 0.00123 -0.00067 0.00056 1.91454 A8 1.91589 0.00010 -0.00044 0.00009 -0.00035 1.91554 A9 1.95221 -0.00055 0.00040 -0.00184 -0.00144 1.95077 A10 1.87582 -0.00005 0.00100 -0.00073 0.00027 1.87608 A11 1.89699 -0.00001 -0.00086 0.00053 -0.00033 1.89666 A12 1.90727 0.00025 -0.00131 0.00267 0.00136 1.90863 A13 1.89259 0.00005 -0.00154 0.00267 0.00113 1.89372 A14 1.90649 0.00016 -0.00045 -0.00012 -0.00057 1.90592 A15 1.95440 -0.00060 0.00085 -0.00259 -0.00173 1.95266 A16 1.88172 -0.00005 0.00123 -0.00102 0.00021 1.88193 A17 1.90094 0.00045 0.00137 0.00091 0.00228 1.90322 A18 1.92600 0.00002 -0.00144 0.00025 -0.00120 1.92479 A19 2.01167 0.00008 -0.00020 0.00060 0.00041 2.01208 A20 2.18229 0.00001 -0.00026 0.00051 0.00025 2.18254 A21 2.08913 -0.00009 0.00049 -0.00106 -0.00057 2.08856 A22 2.12615 -0.00012 -0.00031 -0.00017 -0.00049 2.12567 A23 2.12709 -0.00007 -0.00026 0.00007 -0.00019 2.12690 A24 2.02994 0.00018 0.00056 0.00012 0.00067 2.03061 D1 3.13005 0.00025 0.00294 0.00536 0.00831 3.13836 D2 0.01404 0.00001 -0.00226 0.00005 -0.00221 0.01183 D3 -0.00630 -0.00016 -0.00178 0.00190 0.00011 -0.00619 D4 -3.12231 -0.00040 -0.00699 -0.00341 -0.01040 -3.13271 D5 -2.07194 0.00000 -0.00157 0.00679 0.00522 -2.06673 D6 -0.01487 0.00017 0.00012 0.00555 0.00567 -0.00920 D7 2.10533 0.00018 -0.00158 0.00777 0.00619 2.11152 D8 1.09422 -0.00023 -0.00656 0.00169 -0.00488 1.08934 D9 -3.13189 -0.00007 -0.00487 0.00045 -0.00443 -3.13632 D10 -1.01169 -0.00005 -0.00657 0.00267 -0.00390 -1.01560 D11 -2.99059 0.00002 -0.01353 0.00391 -0.00961 -3.00020 D12 -0.94420 0.00007 -0.01317 0.00413 -0.00904 -0.95324 D13 1.19468 -0.00019 -0.01475 0.00263 -0.01212 1.18256 D14 1.17683 0.00003 -0.01474 0.00557 -0.00917 1.16766 D15 -3.05997 0.00008 -0.01438 0.00579 -0.00860 -3.06857 D16 -0.92109 -0.00019 -0.01596 0.00428 -0.01168 -0.93277 D17 -0.86543 -0.00005 -0.01472 0.00465 -0.01006 -0.87549 D18 1.18096 0.00000 -0.01436 0.00487 -0.00949 1.17147 D19 -2.96335 -0.00027 -0.01594 0.00337 -0.01257 -2.97592 D20 1.07752 0.00022 0.00315 0.01224 0.01540 1.09292 D21 -2.04933 -0.00004 -0.00392 0.00845 0.00453 -2.04480 D22 -1.01552 0.00024 0.00362 0.00994 0.01357 -1.00195 D23 2.14081 -0.00002 -0.00345 0.00615 0.00270 2.14351 D24 -3.07792 0.00002 0.00215 0.01049 0.01264 -3.06528 D25 0.07841 -0.00024 -0.00493 0.00670 0.00177 0.08018 D26 -0.00903 0.00002 0.00547 -0.00312 0.00235 -0.00668 D27 3.12909 0.00044 0.00945 0.00162 0.01106 3.14016 D28 -3.13528 -0.00025 -0.00189 -0.00708 -0.00897 3.13894 D29 0.00284 0.00017 0.00208 -0.00234 -0.00026 0.00259 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.020814 0.001800 NO RMS Displacement 0.007990 0.001200 NO Predicted change in Energy=-1.823537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167590 5.707652 4.330674 2 6 0 -0.280717 5.082358 3.585608 3 1 0 -1.496903 5.313516 5.274842 4 1 0 -1.600864 6.642575 4.029655 5 1 0 0.022966 5.505337 2.644980 6 6 0 0.358543 3.763608 3.941930 7 1 0 1.433833 3.891862 4.038371 8 1 0 -0.016180 3.421813 4.900353 9 6 0 0.081745 2.679542 2.864683 10 1 0 0.437947 1.723207 3.238311 11 1 0 -0.987404 2.597240 2.708384 12 6 0 0.778458 2.989934 1.562472 13 1 0 1.854325 3.016713 1.611234 14 6 0 0.172058 3.224574 0.417786 15 1 0 -0.898628 3.204262 0.329797 16 1 0 0.719753 3.441913 -0.479503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316305 0.000000 3 H 1.074823 2.094290 0.000000 4 H 1.073507 2.091468 1.824197 0.000000 5 H 2.073624 1.075135 3.043513 2.418152 0.000000 6 C 2.501901 1.508218 2.760715 3.483593 2.197341 7 H 3.185896 2.135874 3.484131 4.095837 2.556440 8 H 2.622087 2.134466 2.431321 3.693595 3.070718 9 C 3.588791 2.534687 3.903692 4.460265 2.834932 10 H 4.432472 3.452678 4.558664 5.383600 3.850812 11 H 3.512685 2.728505 3.771532 4.299630 3.079268 12 C 4.340051 3.097285 4.935382 5.008987 2.840747 13 H 4.875292 3.566994 5.470654 5.561831 3.258183 14 C 4.824005 3.700197 5.544375 5.279353 3.191316 15 H 4.727189 3.809116 5.409284 5.099419 3.391806 16 H 5.642113 4.496346 6.444296 5.996833 3.808625 6 7 8 9 10 6 C 0.000000 7 H 1.087197 0.000000 8 H 1.084350 1.751141 0.000000 9 C 1.553151 2.162269 2.168988 0.000000 10 H 2.159773 2.516932 2.419478 1.086763 0.000000 11 H 2.166477 3.050786 2.535335 1.083643 1.753962 12 C 2.537069 2.715339 3.458239 1.509141 2.128140 13 H 2.868337 2.614134 3.805417 2.197011 2.515285 14 C 3.570003 3.891784 4.490851 2.508490 3.206269 15 H 3.865340 4.434714 4.660045 2.768051 3.526955 16 H 4.447812 4.596037 5.429995 3.488817 4.105546 11 12 13 14 15 11 H 0.000000 12 C 2.141399 0.000000 13 H 3.074917 1.077304 0.000000 14 C 2.642865 1.316466 2.073052 0.000000 15 H 2.456426 2.092377 3.042368 1.074487 0.000000 16 H 3.713554 2.092222 2.416450 1.073468 1.824994 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538932 -0.682893 0.180804 2 6 0 -1.352584 -0.402397 -0.315742 3 1 0 -3.145271 0.062821 0.661957 4 1 0 -2.956373 -1.670347 0.125170 5 1 0 -0.772631 -1.174950 -0.787689 6 6 0 -0.702674 0.957569 -0.262541 7 1 0 -0.536354 1.323945 -1.272542 8 1 0 -1.362646 1.659930 0.234392 9 6 0 0.659747 0.916213 0.482024 10 1 0 1.010502 1.936020 0.616253 11 1 0 0.515814 0.482849 1.464755 12 6 0 1.697464 0.135708 -0.287040 13 1 0 1.957834 0.541494 -1.250434 14 6 0 2.276289 -0.969800 0.132361 15 1 0 2.044195 -1.402906 1.087911 16 1 0 3.009071 -1.485255 -0.458968 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0131331 1.9292580 1.6588892 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6573717784 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000511 -0.000050 0.000238 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660274 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 0.000017057 0.000043342 0.000104244 2 6 0.000043015 0.000222779 -0.000046156 3 1 -0.000040729 -0.000073155 -0.000046599 4 1 0.000031501 -0.000022754 -0.000050743 5 1 -0.000094871 -0.000048461 -0.000016700 6 6 0.000103975 -0.000025386 0.000127172 7 1 0.000013953 -0.000059146 -0.000072754 8 1 -0.000075693 -0.000048163 -0.000028294 9 6 -0.000103631 -0.000163487 -0.000006770 10 1 0.000055099 0.000076959 0.000059149 11 1 -0.000014475 0.000076662 0.000006352 12 6 0.000129377 -0.000086767 -0.000078514 13 1 -0.000032762 0.000116275 0.000012772 14 6 -0.000071609 -0.000120906 -0.000073844 15 1 -0.000001519 0.000088986 0.000065583 16 1 0.000041312 0.000023223 0.000045103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222779 RMS 0.000076375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138336 RMS 0.000045130 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 1 2 3 4 5 DE= -1.64D-05 DEPred=-1.82D-05 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 1.0788D+00 1.3898D-01 Trust test= 8.97D-01 RLast= 4.63D-02 DXMaxT set to 6.41D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00236 0.00239 0.00268 0.01262 0.01614 Eigenvalues --- 0.02673 0.02681 0.02790 0.03440 0.04008 Eigenvalues --- 0.04414 0.05341 0.05364 0.09036 0.09704 Eigenvalues --- 0.12680 0.12844 0.14454 0.15950 0.16000 Eigenvalues --- 0.16000 0.16012 0.16041 0.19748 0.21799 Eigenvalues --- 0.21996 0.22744 0.27656 0.28537 0.31199 Eigenvalues --- 0.36790 0.37182 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37290 0.37457 Eigenvalues --- 0.53928 0.60952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.94285418D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.74571 0.15827 0.09602 Iteration 1 RMS(Cart)= 0.00213503 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48746 -0.00003 0.00006 -0.00018 -0.00012 2.48734 R2 2.03112 0.00000 0.00002 -0.00004 -0.00002 2.03110 R3 2.02863 -0.00002 -0.00001 -0.00004 -0.00004 2.02859 R4 2.03171 -0.00003 0.00001 -0.00011 -0.00009 2.03162 R5 2.85012 0.00014 0.00016 0.00030 0.00046 2.85058 R6 2.05450 0.00000 0.00008 -0.00008 0.00000 2.05450 R7 2.04912 0.00002 0.00020 -0.00018 0.00002 2.04915 R8 2.93503 -0.00003 -0.00072 0.00064 -0.00008 2.93495 R9 2.05368 -0.00003 0.00019 -0.00023 -0.00005 2.05364 R10 2.04779 0.00001 0.00015 -0.00015 -0.00001 2.04778 R11 2.85186 0.00006 0.00002 0.00022 0.00024 2.85210 R12 2.03581 -0.00003 0.00005 -0.00015 -0.00010 2.03571 R13 2.48776 -0.00002 0.00001 -0.00010 -0.00009 2.48767 R14 2.03049 -0.00001 0.00001 -0.00005 -0.00003 2.03045 R15 2.02856 -0.00001 -0.00001 -0.00002 -0.00003 2.02853 A1 2.12876 -0.00001 0.00004 -0.00018 -0.00014 2.12862 A2 2.12578 -0.00006 -0.00001 -0.00031 -0.00033 2.12545 A3 2.02865 0.00007 -0.00003 0.00050 0.00047 2.02911 A4 2.09282 0.00001 0.00010 -0.00012 -0.00002 2.09280 A5 2.17391 -0.00006 -0.00031 0.00001 -0.00030 2.17361 A6 2.01637 0.00005 0.00019 0.00009 0.00029 2.01666 A7 1.91454 0.00004 0.00019 0.00028 0.00047 1.91502 A8 1.91554 0.00000 -0.00003 -0.00007 -0.00010 1.91544 A9 1.95077 0.00003 0.00047 -0.00050 -0.00003 1.95074 A10 1.87608 0.00005 0.00020 0.00040 0.00060 1.87669 A11 1.89666 -0.00007 -0.00015 -0.00032 -0.00047 1.89620 A12 1.90863 -0.00005 -0.00070 0.00024 -0.00046 1.90817 A13 1.89372 -0.00007 -0.00070 0.00015 -0.00055 1.89317 A14 1.90592 -0.00002 0.00002 -0.00025 -0.00023 1.90569 A15 1.95266 -0.00002 0.00067 -0.00091 -0.00024 1.95243 A16 1.88193 0.00005 0.00028 0.00043 0.00071 1.88264 A17 1.90322 0.00005 -0.00021 0.00063 0.00042 1.90363 A18 1.92479 0.00001 -0.00008 0.00000 -0.00008 1.92471 A19 2.01208 0.00005 -0.00016 0.00042 0.00027 2.01235 A20 2.18254 -0.00007 -0.00013 -0.00019 -0.00032 2.18221 A21 2.08856 0.00002 0.00028 -0.00024 0.00004 2.08861 A22 2.12567 -0.00002 0.00004 -0.00023 -0.00019 2.12548 A23 2.12690 -0.00005 -0.00002 -0.00025 -0.00027 2.12663 A24 2.03061 0.00007 -0.00002 0.00049 0.00047 2.03108 D1 3.13836 -0.00010 -0.00132 -0.00172 -0.00303 3.13532 D2 0.01183 -0.00005 -0.00005 -0.00079 -0.00084 0.01099 D3 -0.00619 -0.00001 -0.00051 -0.00076 -0.00127 -0.00745 D4 -3.13271 0.00003 0.00076 0.00017 0.00093 -3.13178 D5 -2.06673 -0.00007 -0.00175 -0.00046 -0.00221 -2.06894 D6 -0.00920 0.00002 -0.00141 0.00015 -0.00125 -0.01045 D7 2.11152 -0.00003 -0.00200 0.00008 -0.00192 2.10960 D8 1.08934 -0.00002 -0.00053 0.00044 -0.00010 1.08924 D9 -3.13632 0.00007 -0.00019 0.00105 0.00086 -3.13546 D10 -1.01560 0.00002 -0.00078 0.00097 0.00019 -1.01541 D11 -3.00020 0.00000 -0.00121 -0.00080 -0.00201 -3.00222 D12 -0.95324 0.00001 -0.00126 -0.00034 -0.00160 -0.95484 D13 1.18256 0.00000 -0.00090 -0.00112 -0.00202 1.18054 D14 1.16766 -0.00002 -0.00165 -0.00062 -0.00227 1.16538 D15 -3.06857 -0.00001 -0.00170 -0.00016 -0.00186 -3.07042 D16 -0.93277 -0.00002 -0.00134 -0.00094 -0.00228 -0.93505 D17 -0.87549 -0.00001 -0.00142 -0.00106 -0.00247 -0.87797 D18 1.17147 0.00000 -0.00147 -0.00059 -0.00206 1.16941 D19 -2.97592 -0.00001 -0.00111 -0.00137 -0.00248 -2.97840 D20 1.09292 -0.00005 -0.00306 0.00071 -0.00236 1.09056 D21 -2.04480 0.00001 -0.00221 0.00214 -0.00007 -2.04487 D22 -1.00195 0.00002 -0.00247 0.00067 -0.00180 -1.00375 D23 2.14351 0.00008 -0.00162 0.00211 0.00049 2.14400 D24 -3.06528 -0.00007 -0.00263 -0.00024 -0.00287 -3.06815 D25 0.08018 -0.00002 -0.00178 0.00120 -0.00058 0.07960 D26 -0.00668 0.00006 0.00088 0.00027 0.00115 -0.00553 D27 3.14016 -0.00005 -0.00026 -0.00116 -0.00142 3.13874 D28 3.13894 0.00011 0.00177 0.00177 0.00353 -3.14071 D29 0.00259 0.00000 0.00063 0.00034 0.00097 0.00355 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006281 0.001800 NO RMS Displacement 0.002136 0.001200 NO Predicted change in Energy=-1.098878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167152 5.707367 4.328837 2 6 0 -0.278781 5.082441 3.585357 3 1 0 -1.499266 5.312058 5.271518 4 1 0 -1.599846 6.642237 4.026907 5 1 0 0.025702 5.505090 2.644897 6 6 0 0.359089 3.762962 3.942507 7 1 0 1.434498 3.889691 4.039610 8 1 0 -0.017286 3.421454 4.900399 9 6 0 0.082144 2.678993 2.865261 10 1 0 0.439193 1.723043 3.238992 11 1 0 -0.987077 2.596694 2.709471 12 6 0 0.778095 2.990280 1.562708 13 1 0 1.853850 3.019933 1.611150 14 6 0 0.170643 3.224883 0.418630 15 1 0 -0.900135 3.204858 0.331920 16 1 0 0.717672 3.444122 -0.478586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316244 0.000000 3 H 1.074810 2.094146 0.000000 4 H 1.073484 2.091206 1.824431 0.000000 5 H 2.073516 1.075085 3.043342 2.417739 0.000000 6 C 2.501874 1.508462 2.760335 3.483500 2.197714 7 H 3.186876 2.136428 3.485355 4.096817 2.557234 8 H 2.621883 2.134618 2.430715 3.693362 3.070941 9 C 3.588013 2.534830 3.901789 4.459351 2.835237 10 H 4.432036 3.452681 4.557392 5.383025 3.850689 11 H 3.511561 2.729064 3.768239 4.298551 3.080366 12 C 4.337973 3.096002 4.932778 5.006363 2.839277 13 H 4.871815 3.563643 5.467680 5.557426 3.253731 14 C 4.821010 3.698737 5.540344 5.275661 3.190080 15 H 4.723261 3.807394 5.403599 5.094909 3.390885 16 H 5.637921 4.493621 6.439541 5.991519 3.805595 6 7 8 9 10 6 C 0.000000 7 H 1.087196 0.000000 8 H 1.084363 1.751537 0.000000 9 C 1.553108 2.161885 2.168622 0.000000 10 H 2.159310 2.515151 2.419349 1.086738 0.000000 11 H 2.166269 3.050432 2.533948 1.083640 1.754396 12 C 2.536936 2.715667 3.458138 1.509269 2.128538 13 H 2.867338 2.613379 3.805460 2.197266 2.516554 14 C 3.569698 3.892402 4.490012 2.508352 3.206569 15 H 3.864384 4.434690 4.658040 2.767530 3.527130 16 H 4.447055 4.596353 5.429010 3.488643 4.106099 11 12 13 14 15 11 H 0.000000 12 C 2.141449 0.000000 13 H 3.075110 1.077254 0.000000 14 C 2.642515 1.316416 2.072992 0.000000 15 H 2.455641 2.092209 3.042214 1.074470 0.000000 16 H 3.713220 2.092009 2.416161 1.073454 1.825230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537272 -0.683785 0.181236 2 6 0 -1.352036 -0.401997 -0.317072 3 1 0 -3.142487 0.060761 0.665572 4 1 0 -2.953840 -1.671559 0.125176 5 1 0 -0.771924 -1.173921 -0.789735 6 6 0 -0.702727 0.958469 -0.262409 7 1 0 -0.536265 1.326377 -1.271829 8 1 0 -1.362798 1.659691 0.236026 9 6 0 0.659773 0.916946 0.481912 10 1 0 1.010530 1.936855 0.615161 11 1 0 0.515651 0.483847 1.464729 12 6 0 1.696833 0.135340 -0.287172 13 1 0 1.955583 0.538945 -1.251861 14 6 0 2.274983 -0.970166 0.133008 15 1 0 2.041932 -1.402719 1.088554 16 1 0 3.006297 -1.487111 -0.458812 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0042331 1.9311749 1.6600588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6760703698 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000025 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661138 A.U. after 8 cycles NFock= 8 Conv=0.96D-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 -0.000076308 0.000015169 0.000054199 2 6 0.000038975 -0.000029354 -0.000062126 3 1 0.000015808 0.000013131 0.000011268 4 1 0.000001026 -0.000001676 -0.000004226 5 1 0.000021342 0.000003987 0.000017859 6 6 0.000041881 0.000056503 0.000041936 7 1 -0.000013099 -0.000000646 -0.000007802 8 1 -0.000009312 -0.000007333 -0.000006464 9 6 -0.000038439 -0.000069037 -0.000050482 10 1 0.000007121 0.000028441 -0.000001122 11 1 0.000001241 0.000005749 -0.000001351 12 6 0.000050780 0.000002337 0.000067336 13 1 0.000005577 -0.000027631 0.000003687 14 6 -0.000050794 0.000048376 -0.000059146 15 1 0.000000876 -0.000031837 -0.000006370 16 1 0.000003327 -0.000006178 0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076308 RMS 0.000032551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087374 RMS 0.000020315 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 1 2 3 4 5 6 DE= -8.65D-07 DEPred=-1.10D-06 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 1.0788D+00 3.0336D-02 Trust test= 7.87D-01 RLast= 1.01D-02 DXMaxT set to 6.41D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00230 0.00239 0.00288 0.01262 0.01649 Eigenvalues --- 0.02671 0.02681 0.02953 0.03954 0.04096 Eigenvalues --- 0.04418 0.05262 0.05358 0.09023 0.09510 Eigenvalues --- 0.12458 0.12831 0.14336 0.15907 0.16000 Eigenvalues --- 0.16000 0.16012 0.16022 0.19421 0.21637 Eigenvalues --- 0.22007 0.22732 0.27648 0.28492 0.32037 Eigenvalues --- 0.36808 0.37175 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37319 0.37459 Eigenvalues --- 0.53933 0.62867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.93049231D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76813 0.18014 0.03519 0.01653 Iteration 1 RMS(Cart)= 0.00116503 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48734 0.00009 0.00005 0.00009 0.00014 2.48748 R2 2.03110 0.00000 0.00001 -0.00001 0.00000 2.03109 R3 2.02859 0.00000 0.00001 -0.00002 -0.00001 2.02858 R4 2.03162 -0.00001 0.00002 -0.00005 -0.00003 2.03159 R5 2.85058 0.00000 -0.00008 0.00014 0.00006 2.85064 R6 2.05450 -0.00001 0.00001 -0.00005 -0.00004 2.05446 R7 2.04915 0.00000 0.00003 -0.00004 -0.00001 2.04914 R8 2.93495 0.00007 -0.00011 0.00028 0.00016 2.93511 R9 2.05364 -0.00002 0.00004 -0.00010 -0.00006 2.05358 R10 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R11 2.85210 -0.00001 -0.00005 0.00008 0.00003 2.85213 R12 2.03571 0.00000 0.00003 -0.00004 0.00000 2.03571 R13 2.48767 0.00008 0.00003 0.00010 0.00013 2.48780 R14 2.03045 0.00000 0.00001 -0.00002 -0.00001 2.03045 R15 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02852 A1 2.12862 0.00001 0.00004 -0.00004 0.00000 2.12862 A2 2.12545 -0.00001 0.00008 -0.00015 -0.00008 2.12537 A3 2.02911 0.00000 -0.00012 0.00019 0.00007 2.02919 A4 2.09280 0.00002 0.00002 0.00005 0.00007 2.09287 A5 2.17361 -0.00002 0.00001 -0.00013 -0.00012 2.17349 A6 2.01666 0.00000 -0.00003 0.00009 0.00005 2.01671 A7 1.91502 -0.00001 -0.00008 0.00018 0.00010 1.91512 A8 1.91544 -0.00001 0.00002 -0.00012 -0.00010 1.91534 A9 1.95074 0.00004 0.00010 0.00002 0.00012 1.95086 A10 1.87669 0.00001 -0.00011 0.00022 0.00012 1.87680 A11 1.89620 -0.00001 0.00008 -0.00011 -0.00002 1.89617 A12 1.90817 -0.00002 -0.00002 -0.00019 -0.00021 1.90796 A13 1.89317 -0.00002 0.00000 -0.00024 -0.00025 1.89293 A14 1.90569 0.00000 0.00006 -0.00001 0.00006 1.90574 A15 1.95243 0.00002 0.00018 -0.00015 0.00003 1.95246 A16 1.88264 0.00001 -0.00012 0.00028 0.00016 1.88280 A17 1.90363 -0.00001 -0.00015 0.00007 -0.00008 1.90355 A18 1.92471 0.00000 0.00001 0.00007 0.00008 1.92479 A19 2.01235 -0.00001 -0.00009 0.00011 0.00002 2.01237 A20 2.18221 -0.00001 0.00005 -0.00014 -0.00009 2.18212 A21 2.08861 0.00001 0.00004 0.00003 0.00007 2.08868 A22 2.12548 0.00000 0.00005 -0.00007 -0.00002 2.12546 A23 2.12663 -0.00001 0.00006 -0.00013 -0.00007 2.12656 A24 2.03108 0.00000 -0.00012 0.00020 0.00009 2.03116 D1 3.13532 0.00002 0.00041 0.00013 0.00054 3.13587 D2 0.01099 0.00002 0.00020 0.00003 0.00023 0.01123 D3 -0.00745 0.00001 0.00021 -0.00003 0.00017 -0.00728 D4 -3.13178 0.00000 0.00000 -0.00013 -0.00014 -3.13192 D5 -2.06894 0.00001 0.00017 -0.00058 -0.00041 -2.06934 D6 -0.01045 0.00001 0.00000 -0.00027 -0.00027 -0.01072 D7 2.10960 0.00000 0.00005 -0.00058 -0.00053 2.10908 D8 1.08924 0.00000 -0.00003 -0.00068 -0.00071 1.08854 D9 -3.13546 0.00000 -0.00020 -0.00037 -0.00057 -3.13603 D10 -1.01541 -0.00001 -0.00015 -0.00068 -0.00082 -1.01623 D11 -3.00222 0.00000 0.00033 0.00061 0.00094 -3.00127 D12 -0.95484 0.00000 0.00023 0.00080 0.00102 -0.95381 D13 1.18054 0.00002 0.00041 0.00078 0.00119 1.18172 D14 1.16538 -0.00001 0.00032 0.00044 0.00075 1.16613 D15 -3.07042 -0.00001 0.00021 0.00063 0.00083 -3.06959 D16 -0.93505 0.00001 0.00039 0.00061 0.00100 -0.93406 D17 -0.87797 0.00000 0.00041 0.00034 0.00075 -0.87722 D18 1.16941 0.00000 0.00030 0.00052 0.00082 1.17024 D19 -2.97840 0.00001 0.00048 0.00051 0.00099 -2.97741 D20 1.09056 -0.00001 -0.00010 -0.00075 -0.00086 1.08971 D21 -2.04487 -0.00002 -0.00040 -0.00101 -0.00142 -2.04629 D22 -1.00375 0.00001 -0.00012 -0.00040 -0.00052 -1.00427 D23 2.14400 0.00000 -0.00041 -0.00066 -0.00107 2.14292 D24 -3.06815 0.00001 0.00011 -0.00082 -0.00070 -3.06886 D25 0.07960 -0.00001 -0.00019 -0.00108 -0.00126 0.07833 D26 -0.00553 -0.00002 -0.00013 -0.00014 -0.00028 -0.00580 D27 3.13874 0.00001 0.00020 0.00023 0.00043 3.13917 D28 -3.14071 -0.00003 -0.00044 -0.00041 -0.00086 -3.14157 D29 0.00355 0.00000 -0.00011 -0.00004 -0.00016 0.00340 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003561 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-1.041874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167365 5.707356 4.329916 2 6 0 -0.278959 5.083020 3.585851 3 1 0 -1.499077 5.311514 5.272512 4 1 0 -1.600155 6.642382 4.028626 5 1 0 0.025527 5.506382 2.645729 6 6 0 0.359147 3.763414 3.942240 7 1 0 1.434588 3.890041 4.038894 8 1 0 -0.016924 3.421580 4.900131 9 6 0 0.081670 2.679582 2.864871 10 1 0 0.438191 1.723559 3.238824 11 1 0 -0.987561 2.597925 2.708864 12 6 0 0.778206 2.990292 1.562474 13 1 0 1.853939 3.019946 1.611351 14 6 0 0.171140 3.223823 0.417893 15 1 0 -0.899577 3.202974 0.330666 16 1 0 0.718553 3.442316 -0.479264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316318 0.000000 3 H 1.074807 2.094212 0.000000 4 H 1.073479 2.091225 1.824467 0.000000 5 H 2.073612 1.075070 3.043416 2.417797 0.000000 6 C 2.501888 1.508494 2.760296 3.483502 2.197767 7 H 3.187081 2.136513 3.485511 4.096969 2.557131 8 H 2.621723 2.134568 2.430493 3.693198 3.070917 9 C 3.588016 2.535030 3.901610 4.459445 2.835837 10 H 4.431583 3.452638 4.556569 5.382701 3.851208 11 H 3.511225 2.728905 3.767958 4.298218 3.080496 12 C 4.338941 3.096959 4.933403 5.007621 2.840893 13 H 4.872479 3.564292 5.467916 5.558420 3.255057 14 C 4.823220 3.700697 5.542148 5.278392 3.192888 15 H 4.726271 3.809983 5.406218 5.098554 3.394264 16 H 5.640506 4.495787 6.441639 5.994823 3.808706 6 7 8 9 10 6 C 0.000000 7 H 1.087175 0.000000 8 H 1.084360 1.751592 0.000000 9 C 1.553193 2.161927 2.168540 0.000000 10 H 2.159178 2.515266 2.418749 1.086705 0.000000 11 H 2.166381 3.050467 2.534205 1.083634 1.754464 12 C 2.537048 2.715334 3.458062 1.509284 2.128467 13 H 2.867088 2.612640 3.804933 2.197293 2.516670 14 C 3.570368 3.892530 4.490538 2.508366 3.206206 15 H 3.865482 4.435239 4.659064 2.767486 3.526425 16 H 4.447694 4.596403 5.429480 3.488642 4.105716 11 12 13 14 15 11 H 0.000000 12 C 2.141517 0.000000 13 H 3.075185 1.077252 0.000000 14 C 2.642514 1.316484 2.073094 0.000000 15 H 2.455535 2.092258 3.042286 1.074467 0.000000 16 H 3.713217 2.092028 2.416230 1.073449 1.825272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538053 -0.683402 0.181422 2 6 0 -1.352724 -0.402200 -0.317190 3 1 0 -3.142855 0.061489 0.665740 4 1 0 -2.955131 -1.670951 0.125284 5 1 0 -0.773202 -1.174287 -0.790277 6 6 0 -0.702826 0.958020 -0.262551 7 1 0 -0.536006 1.325848 -1.271919 8 1 0 -1.362687 1.659456 0.235854 9 6 0 0.659557 0.916195 0.482145 10 1 0 1.009926 1.936124 0.615996 11 1 0 0.515303 0.482400 1.464629 12 6 0 1.697056 0.135483 -0.287285 13 1 0 1.955403 0.539482 -1.251916 14 6 0 2.276432 -0.969450 0.132925 15 1 0 2.044324 -1.401868 1.088759 16 1 0 3.008274 -1.485571 -0.458952 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0093593 1.9297300 1.6593720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6593987839 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\hexadiene\gauche3t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 -0.000014 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661210 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014286 -0.000008425 -0.000009971 2 6 0.000008229 -0.000015280 0.000016937 3 1 0.000002541 0.000004472 0.000000533 4 1 -0.000008445 -0.000001371 -0.000000495 5 1 0.000004999 0.000000969 -0.000006278 6 6 -0.000019354 0.000031501 0.000017350 7 1 -0.000006882 0.000003288 -0.000000226 8 1 0.000003775 0.000000981 0.000005034 9 6 0.000015186 -0.000006146 -0.000030743 10 1 0.000000176 -0.000004501 -0.000002779 11 1 0.000004889 -0.000000980 0.000001388 12 6 -0.000031983 -0.000006302 -0.000005214 13 1 0.000002099 0.000000191 0.000005428 14 6 0.000012477 -0.000008798 0.000012718 15 1 0.000001139 0.000003996 -0.000001975 16 1 -0.000003132 0.000006405 -0.000001706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031983 RMS 0.000010951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026981 RMS 0.000007226 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 1 2 3 4 5 6 7 DE= -7.17D-08 DEPred=-1.04D-07 R= 6.88D-01 Trust test= 6.88D-01 RLast= 4.22D-03 DXMaxT set to 6.41D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00237 0.00239 0.00339 0.01265 0.01663 Eigenvalues --- 0.02670 0.02691 0.02877 0.03985 0.04417 Eigenvalues --- 0.04667 0.05196 0.05371 0.09004 0.09392 Eigenvalues --- 0.12729 0.12816 0.14645 0.15805 0.15950 Eigenvalues --- 0.16000 0.16002 0.16036 0.19944 0.21648 Eigenvalues --- 0.21989 0.23276 0.28057 0.28632 0.30101 Eigenvalues --- 0.36725 0.37168 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37272 0.37365 0.37554 Eigenvalues --- 0.53933 0.63037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.56262041D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73059 0.23559 0.03767 -0.00035 -0.00351 Iteration 1 RMS(Cart)= 0.00042122 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48748 -0.00001 -0.00003 0.00001 -0.00001 2.48747 R2 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R3 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R4 2.03159 0.00001 0.00001 0.00000 0.00002 2.03160 R5 2.85064 -0.00003 -0.00004 -0.00005 -0.00008 2.85056 R6 2.05446 -0.00001 0.00001 -0.00002 -0.00001 2.05445 R7 2.04914 0.00000 -0.00001 0.00002 0.00001 2.04915 R8 2.93511 0.00003 -0.00002 0.00012 0.00010 2.93521 R9 2.05358 0.00000 0.00001 -0.00001 0.00000 2.05358 R10 2.04777 0.00000 0.00000 0.00000 -0.00001 2.04777 R11 2.85213 -0.00002 -0.00002 -0.00005 -0.00006 2.85207 R12 2.03571 0.00000 0.00000 0.00001 0.00001 2.03572 R13 2.48780 -0.00001 -0.00003 0.00001 -0.00001 2.48778 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.12862 0.00000 0.00000 0.00001 0.00001 2.12864 A2 2.12537 0.00000 0.00003 -0.00001 0.00002 2.12539 A3 2.02919 0.00000 -0.00004 0.00000 -0.00004 2.02915 A4 2.09287 0.00000 -0.00002 0.00004 0.00002 2.09289 A5 2.17349 0.00000 0.00005 -0.00003 0.00003 2.17352 A6 2.01671 -0.00001 -0.00003 -0.00001 -0.00005 2.01666 A7 1.91512 0.00000 -0.00005 -0.00001 -0.00006 1.91506 A8 1.91534 0.00001 0.00003 0.00004 0.00007 1.91541 A9 1.95086 -0.00002 -0.00004 0.00000 -0.00004 1.95082 A10 1.87680 0.00000 -0.00006 0.00006 -0.00001 1.87680 A11 1.89617 0.00001 0.00003 -0.00005 -0.00002 1.89615 A12 1.90796 0.00001 0.00009 -0.00004 0.00005 1.90801 A13 1.89293 0.00001 0.00010 -0.00008 0.00003 1.89296 A14 1.90574 0.00000 -0.00001 -0.00002 -0.00003 1.90572 A15 1.95246 0.00000 -0.00002 0.00000 -0.00001 1.95245 A16 1.88280 0.00000 -0.00008 0.00008 0.00000 1.88280 A17 1.90355 0.00000 0.00000 0.00001 0.00002 1.90357 A18 1.92479 0.00000 -0.00001 0.00000 -0.00001 1.92478 A19 2.01237 -0.00001 -0.00001 -0.00006 -0.00007 2.01231 A20 2.18212 0.00001 0.00004 0.00002 0.00005 2.18218 A21 2.08868 0.00000 -0.00003 0.00004 0.00001 2.08869 A22 2.12546 0.00000 0.00001 0.00000 0.00002 2.12548 A23 2.12656 0.00000 0.00003 -0.00001 0.00002 2.12658 A24 2.03116 0.00000 -0.00004 0.00001 -0.00004 2.03113 D1 3.13587 0.00000 -0.00004 0.00016 0.00012 3.13598 D2 0.01123 0.00000 -0.00002 0.00023 0.00021 0.01144 D3 -0.00728 0.00000 0.00001 0.00012 0.00013 -0.00715 D4 -3.13192 0.00001 0.00003 0.00019 0.00022 -3.13170 D5 -2.06934 0.00000 0.00022 -0.00013 0.00009 -2.06925 D6 -0.01072 0.00000 0.00014 -0.00004 0.00009 -0.01063 D7 2.10908 0.00000 0.00025 -0.00006 0.00019 2.10926 D8 1.08854 0.00000 0.00024 -0.00006 0.00018 1.08872 D9 -3.13603 0.00000 0.00015 0.00003 0.00018 -3.13584 D10 -1.01623 0.00001 0.00027 0.00001 0.00028 -1.01595 D11 -3.00127 -0.00001 -0.00009 -0.00036 -0.00045 -3.00173 D12 -0.95381 0.00000 -0.00013 -0.00032 -0.00045 -0.95426 D13 1.18172 -0.00001 -0.00015 -0.00033 -0.00048 1.18124 D14 1.16613 0.00000 -0.00002 -0.00032 -0.00034 1.16580 D15 -3.06959 0.00000 -0.00005 -0.00028 -0.00033 -3.06993 D16 -0.93406 0.00000 -0.00008 -0.00029 -0.00037 -0.93442 D17 -0.87722 0.00000 -0.00001 -0.00034 -0.00035 -0.87757 D18 1.17024 0.00000 -0.00005 -0.00030 -0.00035 1.16989 D19 -2.97741 0.00000 -0.00007 -0.00031 -0.00038 -2.97779 D20 1.08971 0.00000 0.00034 0.00003 0.00037 1.09008 D21 -2.04629 0.00001 0.00044 0.00008 0.00052 -2.04577 D22 -1.00427 0.00000 0.00022 0.00012 0.00033 -1.00394 D23 2.14292 0.00000 0.00032 0.00016 0.00048 2.14340 D24 -3.06886 0.00000 0.00031 0.00001 0.00033 -3.06853 D25 0.07833 0.00000 0.00042 0.00006 0.00047 0.07881 D26 -0.00580 0.00000 -0.00001 -0.00008 -0.00009 -0.00589 D27 3.13917 -0.00001 -0.00012 -0.00009 -0.00021 3.13896 D28 -3.14157 0.00000 0.00010 -0.00003 0.00006 -3.14151 D29 0.00340 0.00000 -0.00001 -0.00004 -0.00006 0.00334 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001412 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-1.575406D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0735 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5085 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0872 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9611 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7749 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2639 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9127 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.5318 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.549 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.7281 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7406 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.7763 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5329 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6427 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3181 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4567 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1911 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8676 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8763 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0655 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2824 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3005 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0263 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6724 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7799 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8427 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3771 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.6719 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.6432 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.4172 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.4458 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -118.5647 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -0.6143 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 120.8411 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 62.3685 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -179.6811 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -58.2257 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -171.9604 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) -54.6496 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 67.7076 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.8146 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8746 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.5174 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2612 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.0497 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -170.5932 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4356 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2435 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5404 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.7805 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8327 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.4881 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3325 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8609 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9986 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167365 5.707356 4.329916 2 6 0 -0.278959 5.083020 3.585851 3 1 0 -1.499077 5.311514 5.272512 4 1 0 -1.600155 6.642382 4.028626 5 1 0 0.025527 5.506382 2.645729 6 6 0 0.359147 3.763414 3.942240 7 1 0 1.434588 3.890041 4.038894 8 1 0 -0.016924 3.421580 4.900131 9 6 0 0.081670 2.679582 2.864871 10 1 0 0.438191 1.723559 3.238824 11 1 0 -0.987561 2.597925 2.708864 12 6 0 0.778206 2.990292 1.562474 13 1 0 1.853939 3.019946 1.611351 14 6 0 0.171140 3.223823 0.417893 15 1 0 -0.899577 3.202974 0.330666 16 1 0 0.718553 3.442316 -0.479264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316318 0.000000 3 H 1.074807 2.094212 0.000000 4 H 1.073479 2.091225 1.824467 0.000000 5 H 2.073612 1.075070 3.043416 2.417797 0.000000 6 C 2.501888 1.508494 2.760296 3.483502 2.197767 7 H 3.187081 2.136513 3.485511 4.096969 2.557131 8 H 2.621723 2.134568 2.430493 3.693198 3.070917 9 C 3.588016 2.535030 3.901610 4.459445 2.835837 10 H 4.431583 3.452638 4.556569 5.382701 3.851208 11 H 3.511225 2.728905 3.767958 4.298218 3.080496 12 C 4.338941 3.096959 4.933403 5.007621 2.840893 13 H 4.872479 3.564292 5.467916 5.558420 3.255057 14 C 4.823220 3.700697 5.542148 5.278392 3.192888 15 H 4.726271 3.809983 5.406218 5.098554 3.394264 16 H 5.640506 4.495787 6.441639 5.994823 3.808706 6 7 8 9 10 6 C 0.000000 7 H 1.087175 0.000000 8 H 1.084360 1.751592 0.000000 9 C 1.553193 2.161927 2.168540 0.000000 10 H 2.159178 2.515266 2.418749 1.086705 0.000000 11 H 2.166381 3.050467 2.534205 1.083634 1.754464 12 C 2.537048 2.715334 3.458062 1.509284 2.128467 13 H 2.867088 2.612640 3.804933 2.197293 2.516670 14 C 3.570368 3.892530 4.490538 2.508366 3.206206 15 H 3.865482 4.435239 4.659064 2.767486 3.526425 16 H 4.447694 4.596403 5.429480 3.488642 4.105716 11 12 13 14 15 11 H 0.000000 12 C 2.141517 0.000000 13 H 3.075185 1.077252 0.000000 14 C 2.642514 1.316484 2.073094 0.000000 15 H 2.455535 2.092258 3.042286 1.074467 0.000000 16 H 3.713217 2.092028 2.416230 1.073449 1.825272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538053 -0.683402 0.181422 2 6 0 -1.352724 -0.402200 -0.317190 3 1 0 -3.142855 0.061489 0.665740 4 1 0 -2.955131 -1.670951 0.125284 5 1 0 -0.773202 -1.174287 -0.790277 6 6 0 -0.702826 0.958020 -0.262551 7 1 0 -0.536006 1.325848 -1.271919 8 1 0 -1.362687 1.659456 0.235854 9 6 0 0.659557 0.916195 0.482145 10 1 0 1.009926 1.936124 0.615996 11 1 0 0.515303 0.482400 1.464629 12 6 0 1.697056 0.135483 -0.287285 13 1 0 1.955403 0.539482 -1.251916 14 6 0 2.276432 -0.969450 0.132925 15 1 0 2.044324 -1.401868 1.088759 16 1 0 3.008274 -1.485571 -0.458952 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0093593 1.9297300 1.6593720 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43554 0.50525 0.52538 Alpha virt. eigenvalues -- 0.59830 0.60600 0.86676 0.87431 0.94278 Alpha virt. eigenvalues -- 0.95011 0.96970 1.01303 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08675 1.10366 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17223 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40005 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44694 1.53748 1.59655 1.63874 1.66022 Alpha virt. eigenvalues -- 1.73927 1.77060 2.01323 2.08153 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195742 0.544563 0.399795 0.396778 -0.038973 -0.080356 2 C 0.544563 5.290673 -0.054817 -0.051776 0.394990 0.265671 3 H 0.399795 -0.054817 0.472538 -0.021969 0.002189 -0.001840 4 H 0.396778 -0.051776 -0.021969 0.467840 -0.001941 0.002671 5 H -0.038973 0.394990 0.002189 -0.001941 0.441888 -0.039526 6 C -0.080356 0.265671 -0.001840 0.002671 -0.039526 5.462628 7 H 0.000664 -0.048359 0.000083 -0.000066 -0.000048 0.383750 8 H 0.001973 -0.050613 0.002396 0.000058 0.002173 0.393966 9 C 0.000540 -0.090462 0.000013 -0.000070 -0.001724 0.248822 10 H -0.000026 0.004086 -0.000001 0.000001 0.000020 -0.044847 11 H 0.000863 -0.000315 0.000046 -0.000011 0.000339 -0.041342 12 C 0.000198 -0.000158 -0.000001 0.000001 0.004257 -0.091478 13 H 0.000000 0.000154 0.000000 0.000000 0.000078 0.000036 14 C 0.000054 0.000111 0.000000 0.000000 0.001670 0.000618 15 H 0.000004 0.000066 0.000000 0.000000 0.000050 0.000001 16 H 0.000000 0.000002 0.000000 0.000000 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.000664 0.001973 0.000540 -0.000026 0.000863 0.000198 2 C -0.048359 -0.050613 -0.090462 0.004086 -0.000315 -0.000158 3 H 0.000083 0.002396 0.000013 -0.000001 0.000046 -0.000001 4 H -0.000066 0.000058 -0.000070 0.000001 -0.000011 0.000001 5 H -0.000048 0.002173 -0.001724 0.000020 0.000339 0.004257 6 C 0.383750 0.393966 0.248822 -0.044847 -0.041342 -0.091478 7 H 0.514249 -0.023283 -0.048720 -0.000456 0.003157 -0.001456 8 H -0.023283 0.491684 -0.037520 -0.002194 -0.000743 0.003526 9 C -0.048720 -0.037520 5.455977 0.386849 0.388733 0.270167 10 H -0.000456 -0.002194 0.386849 0.503832 -0.021918 -0.048695 11 H 0.003157 -0.000743 0.388733 -0.021918 0.489407 -0.048850 12 C -0.001456 0.003526 0.270167 -0.048695 -0.048850 5.288878 13 H 0.001980 -0.000037 -0.040623 -0.000652 0.002208 0.397755 14 C 0.000180 -0.000048 -0.078899 0.001057 0.001850 0.541979 15 H 0.000006 0.000000 -0.001786 0.000055 0.002247 -0.054378 16 H 0.000000 0.000001 0.002579 -0.000063 0.000054 -0.051580 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 C 0.000154 0.000111 0.000066 0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000078 0.001670 0.000050 0.000035 6 C 0.000036 0.000618 0.000001 -0.000071 7 H 0.001980 0.000180 0.000006 0.000000 8 H -0.000037 -0.000048 0.000000 0.000001 9 C -0.040623 -0.078899 -0.001786 0.002579 10 H -0.000652 0.001057 0.000055 -0.000063 11 H 0.002208 0.001850 0.002247 0.000054 12 C 0.397755 0.541979 -0.054378 -0.051580 13 H 0.460396 -0.041056 0.002299 -0.002096 14 C -0.041056 5.195652 0.399409 0.395994 15 H 0.002299 0.399409 0.464953 -0.021368 16 H -0.002096 0.395994 -0.021368 0.466346 Mulliken charges: 1 1 C -0.421821 2 C -0.203817 3 H 0.201569 4 H 0.208484 5 H 0.234523 6 C -0.458703 7 H 0.218320 8 H 0.218663 9 C -0.453875 10 H 0.222953 11 H 0.224274 12 C -0.210165 13 H 0.219559 14 C -0.418571 15 H 0.208443 16 H 0.210166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011768 2 C 0.030706 6 C -0.021721 9 C -0.006649 12 C 0.009394 14 C 0.000037 Electronic spatial extent (au): = 772.1208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4394 ZZ= -39.2178 XY= -0.8901 XZ= -2.1003 YZ= -0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1465 YY= 1.4625 ZZ= -0.3159 XY= -0.8901 XZ= -2.1003 YZ= -0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7456 YYY= -0.4701 ZZZ= -0.0855 XYY= -0.1336 XXY= -4.9312 XXZ= 1.0552 XZZ= 4.0074 YZZ= 0.8150 YYZ= 0.1323 XYZ= -1.8121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9885 YYYY= -212.8413 ZZZZ= -90.0125 XXXY= -11.2314 XXXZ= -30.2862 YYYX= 2.8116 YYYZ= 1.4252 ZZZX= -2.5780 ZZZY= -2.9710 XXYY= -148.5512 XXZZ= -145.9002 YYZZ= -50.9505 XXYZ= 1.3001 YYXZ= 0.0257 ZZXY= -3.3547 N-N= 2.176593987839D+02 E-N=-9.735354793921D+02 KE= 2.312809239711D+02 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RHF|3-21G|C6H10|OC113|01-Mar-2016| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-1.1673650994,5.7073556923,4.3299158836|C,-0.2789587 844,5.083020105,3.5858505351|H,-1.4990767727,5.3115140993,5.272512241| H,-1.6001554816,6.6423823443,4.0286257651|H,0.0255271523,5.5063822448, 2.645729383|C,0.3591472113,3.7634140604,3.9422401082|H,1.4345878522,3. 8900414414,4.0388938991|H,-0.016924272,3.4215797032,4.9001311767|C,0.0 816704018,2.6795824314,2.8648705684|H,0.4381912299,1.7235590523,3.2388 237083|H,-0.9875611783,2.5979250909,2.7088638116|C,0.7782058721,2.9902 92247,1.5624744685|H,1.8539394645,3.0199456992,1.6113506048|C,0.171140 06,3.223823036,0.4178934528|H,-0.8995770292,3.2029739865,0.3306657335| H,0.7185534134,3.442316036,-0.4792642496||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6926612|RMSD=2.647e-009|RMSF=1.095e-005|Dipole=0.078822 7,-0.105385,0.0252997|Quadrupole=0.6303556,-1.2156246,0.585269,-0.5773 485,-0.4947592,-1.4785313|PG=C01 [X(C6H10)]||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 15:03:49 2016.