Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5280. 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 07-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_ anti2.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 -0.26483 1.17565 0.10704 H -0.11608 1.60315 -0.8625 H -1.30573 1.2036 0.35329 C 0.53138 1.98085 1.15075 H 1.57228 1.9529 0.90451 H 0.38263 1.55335 2.1203 C 0.04354 3.44154 1.15344 H -0.34043 3.879 0.25561 C 0.10056 4.17287 2.29294 H 0.48453 3.73541 3.19077 H -0.23838 5.18777 2.29481 C 0.22301 -0.28504 0.10436 H 0.60698 -0.7225 1.00218 C 0.16599 -1.01637 -1.03515 H -0.21798 -0.57891 -1.93297 H 0.50494 -2.03127 -1.03701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 30.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) -0.0002 estimate D2E/DX2 ! ! D23 D(4,7,9,11) 179.9999 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.9998 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -0.0001 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 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 -0.264826 1.175652 0.107044 2 1 0 -0.116075 1.603149 -0.862502 3 1 0 -1.305731 1.203595 0.353287 4 6 0 0.531377 1.980848 1.150750 5 1 0 1.572282 1.952905 0.904507 6 1 0 0.382627 1.553352 2.120296 7 6 0 0.043544 3.441537 1.153439 8 1 0 -0.340425 3.879003 0.255613 9 6 0 0.100564 4.172874 2.292940 10 1 0 0.484531 3.735407 3.190766 11 1 0 -0.238383 5.187769 2.294807 12 6 0 0.223008 -0.285037 0.104355 13 1 0 0.606977 -0.722502 1.002181 14 6 0 0.165987 -1.016374 -1.035145 15 1 0 -0.217983 -0.578908 -1.932971 16 1 0 0.504938 -2.031267 -1.037014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.545589 2.845902 2.272510 2.790944 9 C 3.727598 4.075197 3.815302 2.509019 3.003658 10 H 4.077158 4.619116 4.203141 2.691159 3.096369 11 H 4.569911 4.778395 4.558768 3.490808 3.959266 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 H 2.272510 3.067328 2.790944 2.708485 2.845902 14 C 2.509019 2.640315 3.003658 3.727598 3.815302 15 H 2.691159 2.432624 3.096367 4.077159 4.203143 16 H 3.490808 3.691218 3.959267 4.569910 4.558767 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 2.640315 1.355200 2.105120 0.000000 10 H 2.432624 2.105120 3.052261 1.070000 0.000000 11 H 3.691219 2.105120 2.425200 1.070000 1.853294 12 C 2.732978 3.875582 4.204707 4.967682 5.075263 13 H 2.545589 4.204707 4.756972 5.087949 4.967681 14 C 4.075197 4.967682 5.087949 6.165121 6.367042 15 H 4.619116 5.075264 4.967682 6.367042 6.734948 16 H 4.778395 5.912914 6.108749 7.052906 7.150460 11 12 13 14 15 11 H 0.000000 12 C 5.912915 0.000000 13 H 6.108750 1.070000 0.000000 14 C 7.052906 1.355200 2.105120 0.000000 15 H 7.150461 2.105120 3.052261 1.070000 0.000000 16 H 7.985490 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 -0.604112 0.413094 0.239379 2 1 0 -0.705598 1.284487 -0.373219 3 1 0 -0.453883 0.707970 1.256915 4 6 0 0.604112 -0.413094 -0.239379 5 1 0 0.453883 -0.707970 -1.256915 6 1 0 0.705598 -1.284487 0.373219 7 6 0 1.882488 0.439273 -0.135328 8 1 0 1.827576 1.501943 -0.247648 9 6 0 3.077006 -0.156562 0.098496 10 1 0 3.131918 -1.219232 0.210820 11 1 0 3.965229 0.435667 0.170789 12 6 0 -1.882488 -0.439273 0.135328 13 1 0 -1.827576 -1.501943 0.247648 14 6 0 -3.077006 0.156562 -0.098496 15 1 0 -3.131918 1.219233 -0.210815 16 1 0 -3.965228 -0.435667 -0.170793 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753041 1.3077883 1.2564107 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 210.9458804305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722014. 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) = -231.680294542 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.392744 0.382889 0.235494 -0.046820 -0.044334 2 H 0.392744 0.490198 -0.022753 -0.044334 -0.001510 0.003005 3 H 0.382889 -0.022753 0.492632 -0.046820 0.003303 -0.001510 4 C 0.235494 -0.044334 -0.046820 5.451121 0.382889 0.392744 5 H -0.046820 -0.001510 0.003303 0.382889 0.492632 -0.022753 6 H -0.044334 0.003005 -0.001510 0.392744 -0.022753 0.490198 7 C -0.079870 -0.001007 0.000297 0.277539 -0.045504 -0.045351 8 H -0.002282 0.001669 0.000477 -0.032422 0.001060 0.001724 9 C 0.002974 0.000064 0.000133 -0.085311 -0.001327 -0.000133 10 H 0.000020 0.000001 0.000007 -0.001583 0.000271 0.001584 11 H -0.000074 0.000001 -0.000003 0.002666 -0.000059 0.000062 12 C 0.277539 -0.045351 -0.045504 -0.079870 0.000297 -0.001007 13 H -0.032422 0.001724 0.001060 -0.002282 0.000477 0.001669 14 C -0.085311 -0.000133 -0.001327 0.002974 0.000133 0.000064 15 H -0.001583 0.001584 0.000271 0.000020 0.000007 0.000001 16 H 0.002666 0.000062 -0.000059 -0.000074 -0.000003 0.000001 7 8 9 10 11 12 1 C -0.079870 -0.002282 0.002974 0.000020 -0.000074 0.277539 2 H -0.001007 0.001669 0.000064 0.000001 0.000001 -0.045351 3 H 0.000297 0.000477 0.000133 0.000007 -0.000003 -0.045504 4 C 0.277539 -0.032422 -0.085311 -0.001583 0.002666 -0.079870 5 H -0.045504 0.001060 -0.001327 0.000271 -0.000059 0.000297 6 H -0.045351 0.001724 -0.000133 0.001584 0.000062 -0.001007 7 C 5.278820 0.398196 0.540405 -0.054113 -0.051049 0.004563 8 H 0.398196 0.446657 -0.038773 0.001977 -0.001300 0.000020 9 C 0.540405 -0.038773 5.213514 0.400332 0.393662 -0.000074 10 H -0.054113 0.001977 0.400332 0.463262 -0.018968 0.000000 11 H -0.051049 -0.001300 0.393662 -0.018968 0.465117 0.000000 12 C 0.004563 0.000020 -0.000074 0.000000 0.000000 5.278820 13 H 0.000020 0.000001 0.000000 0.000000 0.000000 0.398196 14 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.540405 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054113 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051049 13 14 15 16 1 C -0.032422 -0.085311 -0.001583 0.002666 2 H 0.001724 -0.000133 0.001584 0.000062 3 H 0.001060 -0.001327 0.000271 -0.000059 4 C -0.002282 0.002974 0.000020 -0.000074 5 H 0.000477 0.000133 0.000007 -0.000003 6 H 0.001669 0.000064 0.000001 0.000001 7 C 0.000020 -0.000074 0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken charges: 1 1 C -0.452752 2 H 0.224036 3 H 0.236906 4 C -0.452752 5 H 0.236906 6 H 0.224036 7 C -0.222873 8 H 0.222995 9 C -0.425466 10 H 0.207209 11 H 0.209944 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 4 C 0.008191 7 C 0.000122 9 C -0.008312 12 C 0.000122 14 C -0.008312 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= 18.9091 YYYX= -0.5440 YYYZ= -3.7502 ZZZX= -0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6348 YYXZ= 1.0083 ZZXY= -1.4117 N-N= 2.109458804305D+02 E-N=-9.599511012373D+02 KE= 2.311246842311D+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 0.021447156 -0.023832662 0.019032119 2 1 -0.000789259 0.002480434 -0.009111771 3 1 -0.010656190 0.001638665 0.002264598 4 6 -0.021447321 0.023832608 -0.019032095 5 1 0.010656180 -0.001638631 -0.002264590 6 1 0.000789267 -0.002480445 0.009111783 7 6 0.013053876 0.012128577 0.058553026 8 1 0.000578357 -0.001892168 -0.004579538 9 6 -0.006213119 -0.022579499 -0.049178583 10 1 -0.000483338 0.003084997 0.004223035 11 1 0.000930683 0.002566089 0.005159271 12 6 -0.013053866 -0.012128587 -0.058553024 13 1 -0.000578190 0.001892224 0.004579493 14 6 0.006213082 0.022579476 0.049178587 15 1 0.000483527 -0.003084933 -0.004223084 16 1 -0.000930845 -0.002566145 -0.005159226 ------------------------------------------------------------------- Cartesian Forces: Max 0.058553026 RMS 0.018709223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042840190 RMS 0.009138564 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=-1.52786226D-02 EMin= 2.36824040D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012007 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R2 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R11 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A3 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A4 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A5 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A12 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A17 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A18 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D6 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D7 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D8 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D11 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D12 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D13 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D14 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D15 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D16 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D17 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D18 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D19 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D20 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D21 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D22 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D23 3.14159 -0.00041 0.00000 -0.01074 -0.01077 3.13082 D24 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D25 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00543 D26 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D27 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D28 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D29 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.092663 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267582 1.156336 0.115276 2 1 0 -0.156873 1.591070 -0.869866 3 1 0 -1.317794 1.182729 0.386233 4 6 0 0.534133 2.000164 1.142518 5 1 0 1.584345 1.973771 0.871561 6 1 0 0.423424 1.565431 2.127660 7 6 0 0.067267 3.450153 1.202474 8 1 0 -0.295710 3.879601 0.287543 9 6 0 0.092862 4.183180 2.293097 10 1 0 0.443500 3.776975 3.222139 11 1 0 -0.237082 5.204104 2.287011 12 6 0 0.199284 -0.293653 0.055320 13 1 0 0.562261 -0.723101 0.970251 14 6 0 0.173690 -1.026680 -1.035303 15 1 0 -0.176949 -0.620475 -1.964345 16 1 0 0.503635 -2.047603 -1.029217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082476 0.000000 3 H 1.084924 1.758484 0.000000 4 C 1.552424 2.166688 2.160972 0.000000 5 H 2.160972 2.492161 3.046917 1.084924 0.000000 6 H 2.166689 3.053288 2.492161 1.082476 1.758484 7 C 2.560414 2.793031 2.779542 1.524476 2.142600 8 H 2.728853 2.568316 2.885743 2.225288 2.740050 9 C 3.746280 4.097040 3.824759 2.506813 3.021055 10 H 4.126256 4.677941 4.227840 2.736803 3.174632 11 H 4.593668 4.798575 4.577374 3.488534 3.969401 12 C 1.524476 2.129553 2.142600 2.560414 2.779542 13 H 2.225288 3.042790 2.740050 2.728853 2.885743 14 C 2.506813 2.643720 3.021056 3.746279 3.824759 15 H 2.736804 2.467634 3.174632 4.126256 4.227840 16 H 3.488534 3.701568 3.969402 4.593668 4.577373 6 7 8 9 10 6 H 0.000000 7 C 2.129553 0.000000 8 H 3.042790 1.073907 0.000000 9 C 2.643720 1.314322 2.065283 0.000000 10 H 2.467634 2.080243 3.028006 1.072879 0.000000 11 H 3.701568 2.084512 2.399087 1.072933 1.836941 12 C 2.793031 3.917841 4.208919 5.006097 5.163177 13 H 2.568316 4.208919 4.731498 5.103122 5.033467 14 C 4.097040 5.006097 5.103122 6.182833 6.424462 15 H 4.677942 5.163177 5.033467 6.424462 6.828041 16 H 4.798575 5.949470 6.124097 7.073130 7.211335 11 12 13 14 15 11 H 0.000000 12 C 5.949470 0.000000 13 H 6.124097 1.073907 0.000000 14 C 7.073130 1.314322 2.065283 0.000000 15 H 7.211336 2.080243 3.028006 1.072879 0.000000 16 H 8.008326 2.084512 2.399087 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618239 0.396741 0.250762 2 1 0 -0.723619 1.302451 -0.332624 3 1 0 -0.458293 0.672841 1.287703 4 6 0 0.618239 -0.396741 -0.250762 5 1 0 0.458293 -0.672841 -1.287703 6 1 0 0.723619 -1.302451 0.332624 7 6 0 1.912591 0.400635 -0.137312 8 1 0 1.838847 1.463816 -0.269546 9 6 0 3.086559 -0.139233 0.103073 10 1 0 3.187526 -1.197661 0.246618 11 1 0 3.974190 0.460309 0.165083 12 6 0 -1.912591 -0.400635 0.137312 13 1 0 -1.838847 -1.463815 0.269546 14 6 0 -3.086559 0.139233 -0.103073 15 1 0 -3.187526 1.197661 -0.246617 16 1 0 -3.974190 -0.460310 -0.165084 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162851 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487303951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001327 0.000244 -0.000335 Ang= -0.16 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=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004488565 -0.003899664 0.003934890 2 1 -0.002299962 0.002052379 -0.001011346 3 1 -0.000858154 0.000805711 0.000043390 4 6 -0.004488546 0.003899667 -0.003934882 5 1 0.000858168 -0.000805743 -0.000043398 6 1 0.002299955 -0.002052369 0.001011334 7 6 0.000860031 -0.006377495 -0.000950032 8 1 0.000865386 -0.000281782 -0.002823982 9 6 -0.001262640 -0.000462986 -0.001050578 10 1 -0.000271678 0.002075850 0.002544837 11 1 0.000764278 0.000271986 0.002024962 12 6 -0.000860086 0.006377492 0.000950051 13 1 -0.000865361 0.000281791 0.002823978 14 6 0.001262645 0.000463000 0.001050571 15 1 0.000271698 -0.002075844 -0.002544840 16 1 -0.000764300 -0.000271992 -0.002024955 ------------------------------------------------------------------- Cartesian Forces: Max 0.006377495 RMS 0.002348742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004843774 RMS 0.001850572 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124899D-03 EMin= 2.34633943D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693797 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R2 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R3 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R9 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R10 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R11 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A2 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A3 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A4 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A5 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A8 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A12 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A13 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A14 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A15 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A16 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A17 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A18 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D6 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D7 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D8 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D11 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D12 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D13 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D14 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D15 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D16 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D17 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D18 1.54207 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D19 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D20 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D21 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D22 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D23 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D24 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D25 -0.00543 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D26 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D27 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D28 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D29 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.246040 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305782 1.156259 0.153498 2 1 0 -0.287071 1.597072 -0.838501 3 1 0 -1.333256 1.187300 0.508116 4 6 0 0.572333 2.000241 1.104296 5 1 0 1.599807 1.969200 0.749678 6 1 0 0.553623 1.559428 2.096296 7 6 0 0.109747 3.439768 1.181732 8 1 0 -0.175041 3.887643 0.244420 9 6 0 0.059792 4.152846 2.285442 10 1 0 0.329537 3.741136 3.241202 11 1 0 -0.251672 5.179833 2.280754 12 6 0 0.156804 -0.283268 0.076062 13 1 0 0.441592 -0.731142 1.013374 14 6 0 0.206760 -0.996346 -1.027648 15 1 0 -0.062985 -0.584635 -1.983408 16 1 0 0.518224 -2.023333 -1.022959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085693 0.000000 3 H 1.087391 1.753794 0.000000 4 C 1.545124 2.162310 2.155824 0.000000 5 H 2.155824 2.494214 3.045091 1.087391 0.000000 6 H 2.162310 3.053067 2.494214 1.085693 1.753794 7 C 2.538571 2.763030 2.758555 1.514008 2.137644 8 H 2.736022 2.536136 2.950059 2.204595 2.661915 9 C 3.695723 4.051089 3.727457 2.508289 3.081968 10 H 4.076657 4.649860 4.093497 2.766953 3.310745 11 H 4.551625 4.750493 4.500265 3.488960 4.010029 12 C 1.514008 2.137552 2.137644 2.538571 2.758555 13 H 2.204595 3.062838 2.661915 2.736022 2.950059 14 C 2.508289 2.646783 3.081968 3.695723 3.727457 15 H 2.766953 2.474040 3.310745 4.076657 4.093496 16 H 3.488960 3.713469 4.010029 4.551625 4.500265 6 7 8 9 10 6 H 0.000000 7 C 2.137552 0.000000 8 H 3.062838 1.077149 0.000000 9 C 2.646783 1.314973 2.071534 0.000000 10 H 2.474040 2.092976 3.042493 1.075055 0.000000 11 H 3.713469 2.089569 2.412941 1.073188 1.824860 12 C 2.763030 3.884033 4.187477 4.956801 5.122867 13 H 2.536135 4.187476 4.722785 5.061351 4.997704 14 C 4.051089 4.956801 5.061351 6.124733 6.378235 15 H 4.649859 5.122867 4.997704 6.378235 6.794330 16 H 4.750492 5.905335 6.084940 7.021457 7.172710 11 12 13 14 15 11 H 0.000000 12 C 5.905335 0.000000 13 H 6.084940 1.077149 0.000000 14 C 7.021458 1.314973 2.071534 0.000000 15 H 7.172710 2.092976 3.042493 1.075055 0.000000 16 H 7.961963 2.089569 2.412941 1.073188 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598169 0.369612 0.320051 2 1 0 -0.699684 1.349983 -0.135249 3 1 0 -0.391499 0.517551 1.377322 4 6 0 0.598169 -0.369612 -0.320051 5 1 0 0.391499 -0.517551 -1.377322 6 1 0 0.699684 -1.349983 0.135250 7 6 0 1.893882 0.397624 -0.162899 8 1 0 1.827063 1.460702 -0.323060 9 6 0 3.056347 -0.145197 0.125498 10 1 0 3.163817 -1.200779 0.298532 11 1 0 3.951279 0.442459 0.199600 12 6 0 -1.893882 -0.397624 0.162899 13 1 0 -1.827063 -1.460702 0.323060 14 6 0 -3.056347 0.145196 -0.125499 15 1 0 -3.163817 1.200779 -0.298532 16 1 0 -3.951278 -0.442459 -0.199600 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869089 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260058030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.025482 -0.000945 0.000843 Ang= -2.92 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=4722153. 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) = -231.690495145 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000045446 -0.000951200 -0.001032389 2 1 -0.001074907 -0.000329773 0.000289630 3 1 0.000599267 0.000023388 0.000389866 4 6 -0.000045433 0.000951206 0.001032392 5 1 -0.000599271 -0.000023389 -0.000389867 6 1 0.001074906 0.000329773 -0.000289630 7 6 0.001330246 -0.001827589 -0.001542392 8 1 0.000983921 0.000324134 -0.000001963 9 6 -0.001060255 0.000444555 0.001405736 10 1 0.000052192 0.000149390 -0.000292054 11 1 -0.000390873 0.000029688 0.000159244 12 6 -0.001330231 0.001827595 0.001542389 13 1 -0.000983939 -0.000324141 0.000001964 14 6 0.001060253 -0.000444560 -0.001405738 15 1 -0.000052204 -0.000149394 0.000292056 16 1 0.000390885 -0.000029685 -0.000159246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827595 RMS 0.000816022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001459750 RMS 0.000504083 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465094D-03 EMin= 1.23155024D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845457 RMS(Int)= 0.03608771 Iteration 2 RMS(Cart)= 0.04752565 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R2 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R3 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R9 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R10 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R11 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A2 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A3 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A4 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A5 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A8 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A12 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A13 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A14 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A17 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A18 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -1.09590 -0.00003 -0.01577 0.00536 -0.01040 -1.10630 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D6 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D7 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D8 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D11 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D12 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D13 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D14 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D15 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D16 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D17 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D18 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D19 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D20 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D21 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D22 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D23 3.11217 0.00048 -0.01617 0.04392 0.02775 3.13992 D24 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D25 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D26 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D27 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D28 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D29 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.412651 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371829 1.153622 0.227149 2 1 0 -0.497920 1.581145 -0.763768 3 1 0 -1.339849 1.203176 0.721183 4 6 0 0.638381 2.002879 1.030645 5 1 0 1.606400 1.953324 0.536611 6 1 0 0.764472 1.575355 2.021562 7 6 0 0.203270 3.440433 1.136254 8 1 0 0.043325 3.937532 0.192678 9 6 0 0.007641 4.097160 2.260248 10 1 0 0.139211 3.639835 3.224673 11 1 0 -0.302088 5.125126 2.273160 12 6 0 0.063282 -0.283933 0.121540 13 1 0 0.223226 -0.781032 1.065116 14 6 0 0.258910 -0.940659 -1.002454 15 1 0 0.127340 -0.483334 -1.966878 16 1 0 0.568639 -1.968626 -1.015366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086549 0.000000 3 H 1.087928 1.748365 0.000000 4 C 1.545111 2.165400 2.156080 0.000000 5 H 2.156080 2.501533 3.045845 1.087928 0.000000 6 H 2.165400 3.058059 2.501533 1.086549 1.748366 7 C 2.527196 2.749309 2.749331 1.505669 2.130690 8 H 2.814906 2.600056 3.109532 2.190699 2.549230 9 C 3.597486 3.966181 3.543951 2.509137 3.181664 10 H 3.927794 4.533409 3.793729 2.782544 3.496089 11 H 4.468095 4.671304 4.343647 3.489520 4.088796 12 C 1.505669 2.139447 2.130690 2.527196 2.749331 13 H 2.190699 3.073230 2.549230 2.814906 3.109532 14 C 2.509137 2.643721 3.181664 3.597486 3.543951 15 H 2.782544 2.469919 3.496088 3.927794 3.793730 16 H 3.489520 3.715067 4.088796 4.468095 4.343648 6 7 8 9 10 6 H 0.000000 7 C 2.139447 0.000000 8 H 3.073230 1.078436 0.000000 9 C 2.643721 1.316405 2.074029 0.000000 10 H 2.469919 2.098894 3.048083 1.075440 0.000000 11 H 3.715067 2.094309 2.420350 1.073691 1.818299 12 C 2.749309 3.862660 4.222111 4.875565 5.003114 13 H 2.600057 4.222111 4.801911 5.027083 4.920854 14 C 3.966181 4.875565 5.027083 6.007327 6.234088 15 H 4.533409 5.003114 4.920854 6.234088 6.629696 16 H 4.671304 5.832742 6.051283 6.916510 7.043945 11 12 13 14 15 11 H 0.000000 12 C 5.832742 0.000000 13 H 6.051282 1.078436 0.000000 14 C 6.916510 1.316405 2.074029 0.000000 15 H 7.043945 2.098894 3.048083 1.075440 0.000000 16 H 7.867266 2.094309 2.420350 1.073691 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561943 0.265320 0.458985 2 1 0 -0.664555 1.338505 0.323577 3 1 0 -0.272919 0.100969 1.494862 4 6 0 0.561943 -0.265320 -0.458985 5 1 0 0.272919 -0.100969 -1.494862 6 1 0 0.664555 -1.338505 -0.323577 7 6 0 1.875335 0.420370 -0.190904 8 1 0 1.856757 1.493881 -0.292165 9 6 0 2.994273 -0.182665 0.151510 10 1 0 3.057961 -1.248530 0.279759 11 1 0 3.903241 0.360600 0.328862 12 6 0 -1.875335 -0.420370 0.190904 13 1 0 -1.856757 -1.493881 0.292165 14 6 0 -2.994273 0.182665 -0.151509 15 1 0 -3.057961 1.248530 -0.279759 16 1 0 -3.903241 -0.360600 -0.328862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481226 1.3424843 1.3195703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512949840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 -0.085717 -0.001581 0.002817 Ang= -9.84 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=4722294. 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) = -231.692174745 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.004380999 0.001242127 -0.002951387 2 1 0.000653743 -0.000874320 0.000512779 3 1 0.001315843 0.000275340 0.000558478 4 6 0.004380994 -0.001242128 0.002951389 5 1 -0.001315849 -0.000275325 -0.000558472 6 1 -0.000653737 0.000874315 -0.000512775 7 6 -0.001050621 0.002172077 -0.000759511 8 1 0.000707261 0.000510812 0.001118189 9 6 -0.001306325 -0.000070377 0.001240627 10 1 0.000998139 -0.000846688 -0.001134433 11 1 -0.000047995 -0.000112675 -0.001108021 12 6 0.001050615 -0.002172087 0.000759498 13 1 -0.000707254 -0.000510809 -0.001118189 14 6 0.001306323 0.000070372 -0.001240623 15 1 -0.000998137 0.000846689 0.001134432 16 1 0.000048000 0.000112677 0.001108021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004380999 RMS 0.001427761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317647 RMS 0.000813543 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11532232D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699619 RMS(Int)= 0.00211503 Iteration 2 RMS(Cart)= 0.00283411 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R2 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R3 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R9 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R10 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R11 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A2 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A3 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A4 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A5 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A8 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A12 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A13 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A14 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A17 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A18 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D6 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D7 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D8 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D11 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D12 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D13 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D14 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D15 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D16 -0.99880 -0.00015 -0.07976 -0.07028 -0.15003 -1.14883 D17 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D18 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D19 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D20 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D21 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D22 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D23 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D24 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D25 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D26 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D27 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D28 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D29 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.211128 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401895 1.152702 0.265429 2 1 0 -0.588413 1.569533 -0.719378 3 1 0 -1.330039 1.216395 0.826917 4 6 0 0.668446 2.003798 0.992365 5 1 0 1.596590 1.940105 0.430877 6 1 0 0.854965 1.586967 1.977172 7 6 0 0.239728 3.443750 1.110767 8 1 0 0.155049 3.976787 0.177987 9 6 0 -0.026704 4.063285 2.240489 10 1 0 0.057411 3.572989 3.193418 11 1 0 -0.325455 5.094096 2.265939 12 6 0 0.026823 -0.287250 0.147027 13 1 0 0.111503 -0.820287 1.079807 14 6 0 0.293255 -0.906785 -0.982695 15 1 0 0.209140 -0.416489 -1.935624 16 1 0 0.592007 -1.937596 -1.008145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085533 0.000000 3 H 1.086635 1.750926 0.000000 4 C 1.548687 2.167567 2.154372 0.000000 5 H 2.154372 2.496928 3.040684 1.086635 0.000000 6 H 2.167567 3.058599 2.496928 1.085533 1.750926 7 C 2.524912 2.747351 2.739681 1.507077 2.136416 8 H 2.879808 2.674485 3.200994 2.195330 2.508001 9 C 3.537389 3.910899 3.435353 2.506498 3.227642 10 H 3.826470 4.443073 3.616473 2.771346 3.559075 11 H 4.420687 4.626425 4.256353 3.487087 4.124242 12 C 1.507077 2.139350 2.136416 2.524912 2.739681 13 H 2.195330 3.072164 2.508001 2.879807 3.200994 14 C 2.506498 2.641747 3.227642 3.537389 3.435353 15 H 2.771346 2.461632 3.559075 3.826470 3.616473 16 H 3.487087 3.711702 4.124242 4.420687 4.256353 6 7 8 9 10 6 H 0.000000 7 C 2.139350 0.000000 8 H 3.072164 1.077673 0.000000 9 C 2.641747 1.315706 2.072301 0.000000 10 H 2.461632 2.094607 3.043914 1.074960 0.000000 11 H 3.711702 2.092247 2.416363 1.073532 1.822243 12 C 2.747351 3.859338 4.266077 4.828313 4.917609 13 H 2.674485 4.266077 4.881301 5.021510 4.875567 14 C 3.910899 4.828313 5.021510 5.932359 6.128941 15 H 4.443073 4.917609 4.875567 6.128941 6.499695 16 H 4.626425 5.794202 6.047956 6.851788 6.950214 11 12 13 14 15 11 H 0.000000 12 C 5.794202 0.000000 13 H 6.047956 1.077673 0.000000 14 C 6.851788 1.315706 2.072301 0.000000 15 H 6.950214 2.094607 3.043914 1.074960 0.000000 16 H 7.810637 2.092247 2.416363 1.073532 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541624 0.153556 0.531669 2 1 0 -0.642733 1.228347 0.645611 3 1 0 -0.208071 -0.244944 1.485984 4 6 0 0.541624 -0.153556 -0.531669 5 1 0 0.208071 0.244943 -1.485984 6 1 0 0.642733 -1.228347 -0.645611 7 6 0 1.868335 0.456010 -0.158111 8 1 0 1.893087 1.533349 -0.147775 9 6 0 2.954307 -0.222505 0.144155 10 1 0 2.976736 -1.297180 0.133697 11 1 0 3.875692 0.265334 0.400153 12 6 0 -1.868335 -0.456010 0.158111 13 1 0 -1.893087 -1.533349 0.147775 14 6 0 -2.954307 0.222505 -0.144155 15 1 0 -2.976736 1.297180 -0.133697 16 1 0 -3.875692 -0.265334 -0.400153 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220192 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938092661 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086927 -0.000968 0.002056 Ang= -9.98 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=4722238. 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) = -231.692458177 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002003345 0.000350474 -0.001274917 2 1 0.000525623 -0.000333633 0.000215687 3 1 0.000662932 -0.000148269 -0.000135597 4 6 0.002003333 -0.000350481 0.001274914 5 1 -0.000662931 0.000148274 0.000135597 6 1 -0.000525624 0.000333632 -0.000215686 7 6 0.001267397 0.001461089 -0.001009138 8 1 -0.000689024 -0.000194227 0.000467129 9 6 0.000652429 0.000613980 0.001187084 10 1 -0.000185587 -0.000508472 -0.000437639 11 1 -0.000599096 -0.000223800 -0.000426848 12 6 -0.001267350 -0.001461076 0.001009143 13 1 0.000688998 0.000194218 -0.000467131 14 6 -0.000652423 -0.000613978 -0.001187083 15 1 0.000185571 0.000508467 0.000437637 16 1 0.000599098 0.000223801 0.000426848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002003345 RMS 0.000802421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032724 RMS 0.000475286 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48875192D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14354 -0.00640 Iteration 1 RMS(Cart)= 0.00877880 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R2 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R3 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R9 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R10 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R11 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A2 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A3 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A4 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A5 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A8 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A12 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A13 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A14 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A17 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A18 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D6 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D7 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D8 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D11 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D12 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D13 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D14 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D15 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D16 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D17 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D18 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D19 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D20 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D21 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D22 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D23 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D24 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D25 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D26 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D27 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D28 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D29 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.026918 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405995 1.154897 0.265677 2 1 0 -0.585911 1.569515 -0.720571 3 1 0 -1.332105 1.226971 0.827500 4 6 0 0.672547 2.001603 0.992117 5 1 0 1.598656 1.929529 0.430294 6 1 0 0.852462 1.586985 1.978365 7 6 0 0.251552 3.446263 1.107503 8 1 0 0.151426 3.976159 0.175156 9 6 0 -0.020629 4.061457 2.238788 10 1 0 0.061118 3.564883 3.188463 11 1 0 -0.339700 5.085983 2.263976 12 6 0 0.014999 -0.289763 0.150291 13 1 0 0.115125 -0.819659 1.082638 14 6 0 0.287181 -0.904957 -0.980994 15 1 0 0.205434 -0.408383 -1.930669 16 1 0 0.606251 -1.929483 -1.006182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084879 0.000000 3 H 1.085596 1.752332 0.000000 4 C 1.551734 2.168805 2.155407 0.000000 5 H 2.155407 2.495282 3.039855 1.085596 0.000000 6 H 2.168805 3.058346 2.495282 1.084879 1.752332 7 C 2.528122 2.750524 2.740735 1.509170 2.138641 8 H 2.877226 2.671690 3.191308 2.199514 2.519576 9 C 3.534086 3.909875 3.427246 2.505530 3.230767 10 H 3.816924 4.436292 3.602922 2.764349 3.556108 11 H 4.410332 4.618840 4.235599 3.486497 4.133136 12 C 1.509170 2.139255 2.138641 2.528122 2.740735 13 H 2.199514 3.074275 2.519576 2.877226 3.191308 14 C 2.505530 2.636877 3.230767 3.534086 3.427246 15 H 2.764349 2.450029 3.556108 3.816924 3.602922 16 H 3.486497 3.707534 4.133136 4.410332 4.235599 6 7 8 9 10 6 H 0.000000 7 C 2.139255 0.000000 8 H 3.074275 1.077072 0.000000 9 C 2.636877 1.316189 2.072548 0.000000 10 H 2.450029 2.093020 3.042585 1.074779 0.000000 11 H 3.707534 2.091815 2.415798 1.073356 1.824576 12 C 2.750524 3.863950 4.268175 4.826614 4.908249 13 H 2.671690 4.268175 4.881056 5.018008 4.864321 14 C 3.909876 4.826615 5.018008 5.926805 6.116776 15 H 4.436292 4.908249 4.864321 6.116776 6.481757 16 H 4.618840 5.787238 6.039787 6.842088 6.933993 11 12 13 14 15 11 H 0.000000 12 C 5.787237 0.000000 13 H 6.039787 1.077072 0.000000 14 C 6.842088 1.316189 2.072548 0.000000 15 H 6.933993 2.093020 3.042585 1.074779 0.000000 16 H 7.797788 2.091815 2.415798 1.073356 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540491 0.154145 0.534863 2 1 0 -0.643983 1.228587 0.643606 3 1 0 -0.201469 -0.242371 1.486892 4 6 0 0.540491 -0.154145 -0.534863 5 1 0 0.201469 0.242371 -1.486892 6 1 0 0.643983 -1.228587 -0.643607 7 6 0 1.869413 0.458581 -0.165907 8 1 0 1.892253 1.535059 -0.138383 9 6 0 2.951443 -0.223958 0.143457 10 1 0 2.966315 -1.298592 0.133900 11 1 0 3.867097 0.261666 0.422459 12 6 0 -1.869413 -0.458581 0.165907 13 1 0 -1.892253 -1.535059 0.138383 14 6 0 -2.951443 0.223958 -0.143457 15 1 0 -2.966315 1.298592 -0.133900 16 1 0 -3.867097 -0.261666 -0.422459 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947186 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578613458 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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000040 0.000133 Ang= 0.02 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=4722348. 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) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001040573 -0.000323042 -0.000205430 2 1 0.000086208 -0.000152673 0.000009235 3 1 -0.000008915 0.000067519 -0.000047188 4 6 0.001040583 0.000323048 0.000205430 5 1 0.000008916 -0.000067521 0.000047188 6 1 -0.000086208 0.000152673 -0.000009235 7 6 -0.000899956 -0.000344889 -0.000003764 8 1 0.000302549 -0.000002257 0.000093831 9 6 -0.000322619 -0.000134499 0.000027828 10 1 0.000204524 0.000043490 -0.000099324 11 1 0.000288940 0.000118006 0.000019172 12 6 0.000899941 0.000344884 0.000003766 13 1 -0.000302547 0.000002257 -0.000093831 14 6 0.000322609 0.000134495 -0.000027830 15 1 -0.000204522 -0.000043490 0.000099324 16 1 -0.000288930 -0.000118003 -0.000019171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040583 RMS 0.000327272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552709 RMS 0.000150748 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94961397D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.28975 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253625 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R2 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R3 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R9 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R10 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R11 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A2 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A3 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A4 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A5 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A8 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A12 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A13 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A14 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A17 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A18 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D6 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D7 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D8 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D11 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D12 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D13 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D14 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D15 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D16 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D17 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D18 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D19 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D20 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D21 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D22 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D23 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D24 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D25 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D26 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D27 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D28 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D29 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.031969 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401316 1.153400 0.259526 2 1 0 -0.570874 1.567027 -0.728823 3 1 0 -1.334044 1.222375 0.810583 4 6 0 0.667867 2.003100 0.998269 5 1 0 1.600595 1.934125 0.447211 6 1 0 0.837426 1.589473 1.986617 7 6 0 0.241412 3.446434 1.110791 8 1 0 0.136433 3.973430 0.177552 9 6 0 -0.018120 4.066783 2.242310 10 1 0 0.075297 3.574251 3.192867 11 1 0 -0.332156 5.092906 2.266878 12 6 0 0.025139 -0.289934 0.147003 13 1 0 0.130119 -0.816929 1.080242 14 6 0 0.284671 -0.910283 -0.984516 15 1 0 0.191254 -0.417751 -1.935073 16 1 0 0.598707 -1.936405 -1.009084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084744 0.000000 3 H 1.085543 1.752422 0.000000 4 C 1.552702 2.169674 2.156944 0.000000 5 H 2.156944 2.496617 3.041502 1.085543 0.000000 6 H 2.169674 3.058991 2.496617 1.084744 1.752422 7 C 2.528983 2.752483 2.742011 1.509219 2.138877 8 H 2.872013 2.666941 3.182975 2.199590 2.524926 9 C 3.544866 3.921983 3.445599 2.505396 3.223484 10 H 3.833037 4.452656 3.632195 2.763317 3.543328 11 H 4.421985 4.632821 4.255065 3.486591 4.126089 12 C 1.509219 2.137898 2.138877 2.528983 2.742011 13 H 2.199590 3.073655 2.524926 2.872013 3.182975 14 C 2.505396 2.633325 3.223484 3.544866 3.445599 15 H 2.763317 2.444427 3.543328 3.833037 3.632195 16 H 3.486591 3.704120 4.126089 4.421985 4.255065 6 7 8 9 10 6 H 0.000000 7 C 2.137898 0.000000 8 H 3.073655 1.076884 0.000000 9 C 2.633325 1.316254 2.072638 0.000000 10 H 2.444427 2.092600 3.042237 1.074650 0.000000 11 H 3.704120 2.091981 2.416213 1.073382 1.824770 12 C 2.752483 3.864727 4.264926 4.834580 4.920542 13 H 2.666941 4.264926 4.874672 5.022253 4.873260 14 C 3.921983 4.834581 5.022253 5.939299 6.132326 15 H 4.452656 4.920542 4.873260 6.132326 6.499639 16 H 4.632821 5.796248 6.045490 6.854948 6.949654 11 12 13 14 15 11 H 0.000000 12 C 5.796248 0.000000 13 H 6.045490 1.076884 0.000000 14 C 6.854948 1.316254 2.072638 0.000000 15 H 6.949654 2.092600 3.042237 1.074650 0.000000 16 H 7.810867 2.091981 2.416213 1.073382 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544782 0.175225 0.524623 2 1 0 -0.651189 1.252883 0.587872 3 1 0 -0.212950 -0.181113 1.494836 4 6 0 0.544782 -0.175225 -0.524623 5 1 0 0.212950 0.181113 -1.494836 6 1 0 0.651189 -1.252883 -0.587872 7 6 0 1.870761 0.452826 -0.170966 8 1 0 1.889698 1.529540 -0.173657 9 6 0 2.958021 -0.217310 0.147325 10 1 0 2.977738 -1.291691 0.161055 11 1 0 3.874369 0.278775 0.404923 12 6 0 -1.870761 -0.452826 0.170966 13 1 0 -1.889698 -1.529540 0.173657 14 6 0 -2.958021 0.217310 -0.147325 15 1 0 -2.977738 1.291691 -0.161055 16 1 0 -3.874369 -0.278775 -0.404923 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364500 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628341829 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015911 0.000239 -0.000295 Ang= 1.82 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=4722208. 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) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 0.000045331 -0.000228959 -0.000086107 2 1 0.000007585 0.000041295 -0.000005574 3 1 0.000025348 0.000031043 0.000081848 4 6 -0.000045334 0.000228957 0.000086108 5 1 -0.000025348 -0.000031041 -0.000081848 6 1 -0.000007584 -0.000041295 0.000005574 7 6 0.000016700 -0.000094847 0.000179073 8 1 0.000017843 -0.000007097 -0.000040831 9 6 -0.000031767 -0.000065236 -0.000143052 10 1 0.000001877 0.000014035 0.000002008 11 1 0.000021498 0.000001529 0.000009273 12 6 -0.000016705 0.000094846 -0.000179075 13 1 -0.000017838 0.000007099 0.000040831 14 6 0.000031771 0.000065237 0.000143053 15 1 -0.000001875 -0.000014035 -0.000002007 16 1 -0.000021502 -0.000001530 -0.000009274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228959 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151906 RMS 0.000044177 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18218702D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325353 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R2 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R3 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R9 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R10 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R11 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A2 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A3 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A4 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A5 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A8 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A12 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A13 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A14 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A17 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A18 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D6 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D7 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D8 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D11 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D12 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D13 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D14 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D15 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D16 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D17 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D18 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D19 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D20 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D21 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D22 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D23 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D24 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D25 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D26 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D27 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D28 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D29 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008959 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402475 1.153507 0.261033 2 1 0 -0.574841 1.567407 -0.726743 3 1 0 -1.333266 1.222991 0.815324 4 6 0 0.669026 2.002993 0.996761 5 1 0 1.599817 1.933509 0.442471 6 1 0 0.841393 1.589093 1.984537 7 6 0 0.243139 3.446112 1.110080 8 1 0 0.140784 3.974052 0.177038 9 6 0 -0.019451 4.065275 2.241400 10 1 0 0.071368 3.571857 3.191745 11 1 0 -0.333012 5.091534 2.266229 12 6 0 0.023413 -0.289612 0.147714 13 1 0 0.125768 -0.817551 1.080757 14 6 0 0.286002 -0.908775 -0.983606 15 1 0 0.195184 -0.415357 -1.933950 16 1 0 0.599563 -1.935034 -1.008435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084769 0.000000 3 H 1.085559 1.752655 0.000000 4 C 1.552751 2.169656 2.156500 0.000000 5 H 2.156500 2.496043 3.040860 1.085559 0.000000 6 H 2.169656 3.058959 2.496043 1.084769 1.752655 7 C 2.528584 2.751825 2.741204 1.508912 2.138749 8 H 2.873614 2.668497 3.185681 2.199104 2.522508 9 C 3.542168 3.918887 3.440695 2.505221 3.225306 10 H 3.829101 4.448589 3.624575 2.763418 3.546667 11 H 4.419694 4.629885 4.251030 3.486361 4.127353 12 C 1.508912 2.138014 2.138749 2.528584 2.741204 13 H 2.199104 3.073424 2.522508 2.873614 3.185681 14 C 2.505221 2.634105 3.225307 3.542168 3.440695 15 H 2.763418 2.445740 3.546667 3.829101 3.624575 16 H 3.486361 3.704818 4.127353 4.419694 4.251030 6 7 8 9 10 6 H 0.000000 7 C 2.138014 0.000000 8 H 3.073424 1.076924 0.000000 9 C 2.634105 1.316131 2.072580 0.000000 10 H 2.445740 2.092521 3.042209 1.074646 0.000000 11 H 3.704818 2.091899 2.416189 1.073380 1.824698 12 C 2.751825 3.863944 4.265380 4.832225 4.917252 13 H 2.668497 4.265380 4.876104 5.020973 4.870948 14 C 3.918887 4.832225 5.020973 5.935919 6.128269 15 H 4.448589 4.917252 4.870948 6.128269 6.495071 16 H 4.629885 5.794125 6.044263 6.851884 6.945959 11 12 13 14 15 11 H 0.000000 12 C 5.794125 0.000000 13 H 6.044263 1.076924 0.000000 14 C 6.851884 1.316131 2.072580 0.000000 15 H 6.945959 2.092521 3.042209 1.074646 0.000000 16 H 7.808059 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543872 0.169748 0.527397 2 1 0 -0.649511 1.246742 0.602559 3 1 0 -0.210047 -0.197587 1.492832 4 6 0 0.543872 -0.169748 -0.527397 5 1 0 0.210047 0.197587 -1.492832 6 1 0 0.649511 -1.246742 -0.602559 7 6 0 1.870200 0.454176 -0.169087 8 1 0 1.890260 1.530906 -0.165356 9 6 0 2.956243 -0.218949 0.146530 10 1 0 2.974881 -1.293409 0.153823 11 1 0 3.872959 0.274552 0.407748 12 6 0 -1.870200 -0.454176 0.169087 13 1 0 -1.890260 -1.530906 0.165356 14 6 0 -2.956243 0.218949 -0.146530 15 1 0 -2.974881 1.293409 -0.153823 16 1 0 -3.872959 -0.274552 -0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053288 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977082579 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004163 -0.000056 0.000067 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000043252 -0.000062155 -0.000027109 2 1 0.000003652 0.000015388 0.000012053 3 1 -0.000000263 0.000003574 -0.000001067 4 6 0.000043253 0.000062155 0.000027108 5 1 0.000000263 -0.000003575 0.000001066 6 1 -0.000003653 -0.000015387 -0.000012053 7 6 -0.000002144 -0.000025124 -0.000011657 8 1 0.000005355 0.000006389 -0.000006047 9 6 0.000001523 0.000024623 0.000010889 10 1 0.000001358 -0.000000309 0.000006394 11 1 -0.000005953 -0.000004520 0.000001106 12 6 0.000002146 0.000025124 0.000011659 13 1 -0.000005356 -0.000006389 0.000006046 14 6 -0.000001524 -0.000024623 -0.000010889 15 1 -0.000001358 0.000000309 -0.000006394 16 1 0.000005954 0.000004520 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062155 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059774 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52203745D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017135 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R9 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R10 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R11 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A2 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A3 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A4 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A5 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A8 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A12 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A13 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A14 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A17 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A18 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D6 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D7 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D8 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D11 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D12 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D13 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D14 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D15 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D16 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D17 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D18 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D19 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D20 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D21 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D22 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D23 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D24 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D25 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D26 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D27 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D28 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D29 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036893D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4122 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9612 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3445 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9726 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3445 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4122 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9726 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9612 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5065 -DE/DX = 0.0 ! ! A14 A(4,7,9) 124.8058 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6797 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8227 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8675 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3095 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8228 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.2398 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.8228 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.9374 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 58.9374 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -58.2398 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -174.2691 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 6.7722 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -55.8156 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 125.2257 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 64.2899 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -114.6688 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -64.2899 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 114.6688 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 55.8156 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -125.2257 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 174.2691 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -6.7722 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) 1.0921 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) -179.1081 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -179.9897 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) -0.1899 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) -1.0921 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) 179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402475 1.153507 0.261033 2 1 0 -0.574841 1.567407 -0.726743 3 1 0 -1.333266 1.222991 0.815324 4 6 0 0.669026 2.002993 0.996761 5 1 0 1.599817 1.933509 0.442471 6 1 0 0.841393 1.589093 1.984537 7 6 0 0.243139 3.446112 1.110080 8 1 0 0.140784 3.974052 0.177038 9 6 0 -0.019451 4.065275 2.241400 10 1 0 0.071368 3.571857 3.191745 11 1 0 -0.333012 5.091534 2.266229 12 6 0 0.023413 -0.289612 0.147714 13 1 0 0.125768 -0.817551 1.080757 14 6 0 0.286002 -0.908775 -0.983606 15 1 0 0.195184 -0.415357 -1.933950 16 1 0 0.599563 -1.935034 -1.008435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084769 0.000000 3 H 1.085559 1.752655 0.000000 4 C 1.552751 2.169656 2.156500 0.000000 5 H 2.156500 2.496043 3.040860 1.085559 0.000000 6 H 2.169656 3.058959 2.496043 1.084769 1.752655 7 C 2.528584 2.751825 2.741204 1.508912 2.138749 8 H 2.873614 2.668497 3.185681 2.199104 2.522508 9 C 3.542168 3.918887 3.440695 2.505221 3.225306 10 H 3.829101 4.448589 3.624575 2.763418 3.546667 11 H 4.419694 4.629885 4.251030 3.486361 4.127353 12 C 1.508912 2.138014 2.138749 2.528584 2.741204 13 H 2.199104 3.073424 2.522508 2.873614 3.185681 14 C 2.505221 2.634105 3.225307 3.542168 3.440695 15 H 2.763418 2.445740 3.546667 3.829101 3.624575 16 H 3.486361 3.704818 4.127353 4.419694 4.251030 6 7 8 9 10 6 H 0.000000 7 C 2.138014 0.000000 8 H 3.073424 1.076924 0.000000 9 C 2.634105 1.316131 2.072580 0.000000 10 H 2.445740 2.092521 3.042209 1.074646 0.000000 11 H 3.704818 2.091899 2.416189 1.073380 1.824698 12 C 2.751825 3.863944 4.265380 4.832225 4.917252 13 H 2.668497 4.265380 4.876104 5.020973 4.870948 14 C 3.918887 4.832225 5.020973 5.935919 6.128269 15 H 4.448589 4.917252 4.870948 6.128269 6.495071 16 H 4.629885 5.794125 6.044263 6.851884 6.945959 11 12 13 14 15 11 H 0.000000 12 C 5.794125 0.000000 13 H 6.044263 1.076924 0.000000 14 C 6.851884 1.316131 2.072580 0.000000 15 H 6.945959 2.092521 3.042209 1.074646 0.000000 16 H 7.808059 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543872 0.169748 0.527397 2 1 0 -0.649511 1.246742 0.602559 3 1 0 -0.210047 -0.197587 1.492832 4 6 0 0.543872 -0.169748 -0.527397 5 1 0 0.210047 0.197587 -1.492832 6 1 0 0.649511 -1.246742 -0.602559 7 6 0 1.870200 0.454176 -0.169087 8 1 0 1.890260 1.530906 -0.165356 9 6 0 2.956243 -0.218949 0.146530 10 1 0 2.974881 -1.293409 0.153823 11 1 0 3.872959 0.274552 0.407748 12 6 0 -1.870200 -0.454176 0.169087 13 1 0 -1.890260 -1.530906 0.165356 14 6 0 -2.956243 0.218949 -0.146530 15 1 0 -2.974881 1.293409 -0.153823 16 1 0 -3.872959 -0.274552 -0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053288 1.3639168 1.3466842 ********************************************************************** 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 -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.391661 0.382656 0.234554 -0.049134 -0.043498 2 H 0.391661 0.499274 -0.022574 -0.043498 -0.001045 0.002813 3 H 0.382656 -0.022574 0.500985 -0.049134 0.003368 -0.001045 4 C 0.234554 -0.043498 -0.049134 5.462989 0.382656 0.391661 5 H -0.049134 -0.001045 0.003368 0.382656 0.500985 -0.022574 6 H -0.043498 0.002813 -0.001045 0.391661 -0.022574 0.499274 7 C -0.082180 -0.000107 0.000959 0.273842 -0.045509 -0.049643 8 H -0.000137 0.001403 0.000209 -0.040147 -0.000553 0.002211 9 C 0.000763 0.000182 0.000918 -0.080102 0.000950 0.001785 10 H 0.000056 0.000003 0.000062 -0.001951 0.000058 0.002263 11 H -0.000070 0.000000 -0.000010 0.002628 -0.000059 0.000055 12 C 0.273842 -0.049643 -0.045509 -0.082180 0.000959 -0.000107 13 H -0.040147 0.002211 -0.000553 -0.000137 0.000209 0.001403 14 C -0.080102 0.001785 0.000950 0.000763 0.000918 0.000182 15 H -0.001951 0.002263 0.000058 0.000056 0.000062 0.000003 16 H 0.002628 0.000055 -0.000059 -0.000070 -0.000010 0.000000 7 8 9 10 11 12 1 C -0.082180 -0.000137 0.000763 0.000056 -0.000070 0.273842 2 H -0.000107 0.001403 0.000182 0.000003 0.000000 -0.049643 3 H 0.000959 0.000209 0.000918 0.000062 -0.000010 -0.045509 4 C 0.273842 -0.040147 -0.080102 -0.001951 0.002628 -0.082180 5 H -0.045509 -0.000553 0.000950 0.000058 -0.000059 0.000959 6 H -0.049643 0.002211 0.001785 0.002263 0.000055 -0.000107 7 C 5.268853 0.398238 0.544571 -0.054808 -0.051141 0.004460 8 H 0.398238 0.459301 -0.040980 0.002310 -0.002115 -0.000032 9 C 0.544571 -0.040980 5.195556 0.399805 0.396010 -0.000055 10 H -0.054808 0.002310 0.399805 0.469531 -0.021668 -0.000001 11 H -0.051141 -0.002115 0.396010 -0.021668 0.466151 0.000001 12 C 0.004460 -0.000032 -0.000055 -0.000001 0.000001 5.268853 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 0.398238 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544571 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054808 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 13 14 15 16 1 C -0.040147 -0.080102 -0.001951 0.002628 2 H 0.002211 0.001785 0.002263 0.000055 3 H -0.000553 0.000950 0.000058 -0.000059 4 C -0.000137 0.000763 0.000056 -0.000070 5 H 0.000209 0.000918 0.000062 -0.000010 6 H 0.001403 0.000182 0.000003 0.000000 7 C -0.000032 -0.000055 -0.000001 0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken charges: 1 1 C -0.451931 2 H 0.215216 3 H 0.228721 4 C -0.451931 5 H 0.228721 6 H 0.215216 7 C -0.207448 8 H 0.220290 9 C -0.419405 10 H 0.204339 11 H 0.210218 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012842 9 C -0.004848 12 C 0.012842 14 C -0.004848 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9001 XXXZ= 36.2173 YYYX= -1.7141 YYYZ= -0.1251 ZZZX= 1.0228 ZZZY= -1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= 0.6187 ZZXY= -0.2038 N-N= 2.130977082579D+02 E-N=-9.643706284030D+02 KE= 2.312831655596D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|AM6913|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-0.4024745586,1.1535069767,0.2610327756|H,-0.574841 4197,1.5674073998,-0.7267429034|H,-1.333265698,1.222991247,0.815323519 9|C,0.6690258616,2.002993174,0.9967613317|H,1.5998170028,1.9335088937, 0.4424705924|H,0.8413927196,1.5890927523,1.9845370121|C,0.2431385143,3 .4461123264,1.110079825|H,0.1407836962,3.9740515652,0.1770375444|C,-0. 0194509028,4.0652748366,2.241400109|H,0.0713676945,3.5718567841,3.1917 445795|H,-0.3330119118,5.0915343323,2.2662287953|C,0.0234128001,-0.289 6121716,0.1477142633|H,0.1257676359,-0.817551416,1.0807565388|C,0.2860 022295,-0.9087746657,-0.9836060269|H,0.1951836311,-0.4153566028,-1.933 9504918|H,0.5995632352,-1.9350341621,-1.0084347249||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e-005|Dipol e=0.,0.,0.|Quadrupole=-2.226641,0.4422376,1.7844035,-1.1820416,-0.3864 844,-0.773538|PG=C01 [X(C6H10)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:46:26 2015.