Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4280. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair last I RC optimisation.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5119 0.07978 0.30738 H 1.57695 0.1207 1.38199 C 0.73584 -1.08865 -0.24612 H 1.20536 -2.01561 0.07232 H 0.75512 -1.06853 -1.33066 C 2.08414 1.01767 -0.41676 H 2.03626 1.01418 -1.49066 H 2.62169 1.83075 0.03266 C -1.51186 0.08048 -0.30738 H -1.5769 0.12145 -1.38199 C -2.08367 1.01863 0.41677 H -2.62084 1.83197 -0.03263 H -2.03579 1.01511 1.49068 C -0.73634 -1.08831 0.24611 H -0.75562 -1.0682 1.33065 H -1.2063 -2.01505 -0.07234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3159 estimate D2E/DX2 ! ! R4 R(3,4) 1.0868 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,14) 1.5523 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3159 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.075 estimate D2E/DX2 ! ! R14 R(14,15) 1.0849 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.254 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7079 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0369 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3299 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.0852 estimate D2E/DX2 ! ! A6 A(1,3,14) 111.8103 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5205 estimate D2E/DX2 ! ! A8 A(4,3,14) 108.4821 estimate D2E/DX2 ! ! A9 A(5,3,14) 109.5024 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.876 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8245 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.2991 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7079 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.254 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.037 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8245 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8761 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.2991 estimate D2E/DX2 ! ! A19 A(3,14,9) 111.8102 estimate D2E/DX2 ! ! A20 A(3,14,15) 109.5024 estimate D2E/DX2 ! ! A21 A(3,14,16) 108.4821 estimate D2E/DX2 ! ! A22 A(9,14,15) 110.0852 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.33 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5204 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -59.9658 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -177.8674 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 60.1814 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 120.4253 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 2.5237 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -119.4276 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -179.6432 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 0.128 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -0.0504 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 179.7208 estimate D2E/DX2 ! ! D11 D(1,3,14,9) 66.8252 estimate D2E/DX2 ! ! D12 D(1,3,14,15) -55.4602 estimate D2E/DX2 ! ! D13 D(1,3,14,16) -172.5325 estimate D2E/DX2 ! ! D14 D(4,3,14,9) -172.5326 estimate D2E/DX2 ! ! D15 D(4,3,14,15) 65.182 estimate D2E/DX2 ! ! D16 D(4,3,14,16) -51.8903 estimate D2E/DX2 ! ! D17 D(5,3,14,9) -55.4602 estimate D2E/DX2 ! ! D18 D(5,3,14,15) -177.7456 estimate D2E/DX2 ! ! D19 D(5,3,14,16) 65.1821 estimate D2E/DX2 ! ! D20 D(10,9,11,12) 0.128 estimate D2E/DX2 ! ! D21 D(10,9,11,13) -179.6432 estimate D2E/DX2 ! ! D22 D(14,9,11,12) 179.7209 estimate D2E/DX2 ! ! D23 D(14,9,11,13) -0.0503 estimate D2E/DX2 ! ! D24 D(10,9,14,3) 60.1814 estimate D2E/DX2 ! ! D25 D(10,9,14,15) -177.8673 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -59.9657 estimate D2E/DX2 ! ! D27 D(11,9,14,3) -119.4276 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 2.5237 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 120.4252 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511899 0.079776 0.307378 2 1 0 1.576952 0.120702 1.381993 3 6 0 0.735835 -1.088651 -0.246118 4 1 0 1.205360 -2.015615 0.072317 5 1 0 0.755120 -1.068531 -1.330661 6 6 0 2.084145 1.017665 -0.416758 7 1 0 2.036261 1.014178 -1.490663 8 1 0 2.621692 1.830750 0.032655 9 6 0 -1.511861 0.080482 -0.307377 10 1 0 -1.576896 0.121451 -1.381992 11 6 0 -2.083672 1.018629 0.416770 12 1 0 -2.620841 1.831969 -0.032633 13 1 0 -2.035790 1.015108 1.490675 14 6 0 -0.736341 -1.088312 0.246105 15 1 0 -0.755617 -1.068196 1.330649 16 1 0 -1.206296 -2.015054 -0.072340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507931 2.195622 0.000000 4 H 2.130700 2.533216 1.086792 0.000000 5 H 2.138807 3.073788 1.084901 1.751580 0.000000 6 C 1.315855 2.072991 2.506716 3.195660 2.636994 7 H 2.093087 3.043258 2.768012 3.508981 2.450428 8 H 2.091177 2.415876 3.486699 4.099036 3.707904 9 C 3.085620 3.520846 2.534317 3.452692 2.739807 10 H 3.520847 4.193611 2.846626 3.797764 2.618586 11 C 3.717734 3.890771 3.581853 4.488097 3.933000 12 H 4.501703 4.748796 4.454534 5.427221 4.636258 13 H 3.855014 3.723396 3.888979 4.658549 4.482261 14 C 2.534318 2.846626 1.552284 2.158772 2.170493 15 H 2.739809 2.618586 2.170493 2.515240 3.060212 16 H 3.452692 3.797763 2.158771 2.415991 2.515240 6 7 8 9 10 6 C 0.000000 7 H 1.074978 0.000000 8 H 1.073329 1.824833 0.000000 9 C 3.717733 3.855013 4.501702 0.000000 10 H 3.890771 3.723396 4.748797 1.077360 0.000000 11 C 4.250349 4.540063 4.790359 1.315856 2.072992 12 H 4.790359 4.948053 5.242940 2.091179 2.415877 13 H 4.540063 5.046779 4.948053 2.093088 3.043258 14 C 3.581853 3.888978 4.454534 1.507930 2.195623 15 H 3.933001 4.482261 4.636258 2.138807 3.073789 16 H 4.488097 4.658547 5.427221 2.130700 2.533217 11 12 13 14 15 11 C 0.000000 12 H 1.073329 0.000000 13 H 1.074978 1.824833 0.000000 14 C 2.506717 3.486700 2.768013 0.000000 15 H 2.636995 3.707904 2.450430 1.084902 0.000000 16 H 3.195661 4.099036 3.508982 1.086791 1.751579 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 1.473101 -0.082645 -0.458517 2 1 0 1.429267 -0.123592 -1.534205 3 6 0 0.757183 1.085966 0.170502 4 1 0 1.192356 2.012819 -0.193757 5 1 0 0.885911 1.065848 1.247551 6 6 0 2.115347 -1.020662 0.204142 7 1 0 2.176181 -1.017158 1.277392 8 1 0 2.604563 -1.833875 -0.297245 9 6 0 -1.473100 -0.082644 0.458517 10 1 0 -1.429268 -0.123591 1.534206 11 6 0 -2.115347 -1.020662 -0.204142 12 1 0 -2.604564 -1.833875 0.297244 13 1 0 -2.176182 -1.017159 -1.277391 14 6 0 -0.757183 1.085966 -0.170502 15 1 0 -0.885912 1.065848 -1.247552 16 1 0 -1.192355 2.012820 0.193756 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5549415 2.2643906 1.8189056 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 219.1741082724 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= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722989. 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) = -231.691596918 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.16963 -11.16938 -11.16861 -11.16841 -11.15423 Alpha occ. eigenvalues -- -11.15422 -1.09882 -1.04760 -0.97670 -0.86524 Alpha occ. eigenvalues -- -0.75740 -0.75501 -0.64792 -0.63609 -0.60042 Alpha occ. eigenvalues -- -0.59555 -0.55567 -0.52028 -0.50176 -0.47261 Alpha occ. eigenvalues -- -0.46657 -0.36016 -0.35712 Alpha virt. eigenvalues -- 0.19272 0.19336 0.28423 0.28957 0.30619 Alpha virt. eigenvalues -- 0.32699 0.33146 0.35932 0.36266 0.37611 Alpha virt. eigenvalues -- 0.38431 0.38650 0.43721 0.50285 0.52778 Alpha virt. eigenvalues -- 0.59459 0.61904 0.84887 0.89874 0.93249 Alpha virt. eigenvalues -- 0.94378 0.95002 1.01858 1.02678 1.05404 Alpha virt. eigenvalues -- 1.08899 1.09175 1.11866 1.12263 1.14766 Alpha virt. eigenvalues -- 1.19775 1.22849 1.28114 1.30642 1.34595 Alpha virt. eigenvalues -- 1.34973 1.37116 1.40143 1.40354 1.44188 Alpha virt. eigenvalues -- 1.46273 1.48924 1.62458 1.62976 1.66552 Alpha virt. eigenvalues -- 1.71778 1.77737 1.97622 2.18351 2.27392 Alpha virt. eigenvalues -- 2.48351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267681 0.398241 0.268625 -0.048501 -0.050022 0.548417 2 H 0.398241 0.462295 -0.041341 -0.000408 0.002264 -0.040386 3 C 0.268625 -0.041341 5.459576 0.387644 0.391175 -0.078567 4 H -0.048501 -0.000408 0.387644 0.504418 -0.023289 0.000871 5 H -0.050022 0.002264 0.391175 -0.023289 0.500403 0.001898 6 C 0.548417 -0.040386 -0.078567 0.000871 0.001898 5.186044 7 H -0.054784 0.002327 -0.001998 0.000068 0.002352 0.399835 8 H -0.051176 -0.002169 0.002622 -0.000063 0.000054 0.396284 9 C 0.001171 0.000147 -0.091575 0.003915 -0.001471 0.000805 10 H 0.000147 0.000013 -0.000230 -0.000031 0.001937 0.000029 11 C 0.000805 0.000029 0.000752 -0.000048 0.000113 -0.000022 12 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000008 13 H 0.000055 0.000032 -0.000005 0.000000 0.000005 0.000001 14 C -0.091574 -0.000230 0.246852 -0.044769 -0.041266 0.000752 15 H -0.001471 0.001937 -0.041265 -0.001025 0.002896 0.000113 16 H 0.003915 -0.000031 -0.044769 -0.001524 -0.001025 -0.000048 7 8 9 10 11 12 1 C -0.054784 -0.051176 0.001171 0.000147 0.000805 0.000007 2 H 0.002327 -0.002169 0.000147 0.000013 0.000029 0.000000 3 C -0.001998 0.002622 -0.091575 -0.000230 0.000752 -0.000071 4 H 0.000068 -0.000063 0.003915 -0.000031 -0.000048 0.000001 5 H 0.002352 0.000054 -0.001471 0.001937 0.000113 0.000000 6 C 0.399835 0.396284 0.000805 0.000029 -0.000022 0.000008 7 H 0.471593 -0.021813 0.000055 0.000032 0.000001 0.000000 8 H -0.021813 0.467643 0.000007 0.000000 0.000008 0.000000 9 C 0.000055 0.000007 5.267681 0.398241 0.548418 -0.051175 10 H 0.000032 0.000000 0.398241 0.462296 -0.040386 -0.002169 11 C 0.000001 0.000008 0.548418 -0.040386 5.186044 0.396284 12 H 0.000000 0.000000 -0.051175 -0.002169 0.396284 0.467643 13 H 0.000000 0.000000 -0.054784 0.002327 0.399834 -0.021813 14 C -0.000005 -0.000071 0.268625 -0.041341 -0.078567 0.002622 15 H 0.000005 0.000000 -0.050022 0.002264 0.001898 0.000054 16 H 0.000000 0.000001 -0.048501 -0.000408 0.000871 -0.000063 13 14 15 16 1 C 0.000055 -0.091574 -0.001471 0.003915 2 H 0.000032 -0.000230 0.001937 -0.000031 3 C -0.000005 0.246852 -0.041265 -0.044769 4 H 0.000000 -0.044769 -0.001025 -0.001524 5 H 0.000005 -0.041266 0.002896 -0.001025 6 C 0.000001 0.000752 0.000113 -0.000048 7 H 0.000000 -0.000005 0.000005 0.000000 8 H 0.000000 -0.000071 0.000000 0.000001 9 C -0.054784 0.268625 -0.050022 -0.048501 10 H 0.002327 -0.041341 0.002264 -0.000408 11 C 0.399834 -0.078567 0.001898 0.000871 12 H -0.021813 0.002622 0.000054 -0.000063 13 H 0.471593 -0.001998 0.002352 0.000068 14 C -0.001998 5.459577 0.391175 0.387645 15 H 0.002352 0.391175 0.500403 -0.023289 16 H 0.000068 0.387645 -0.023289 0.504417 Mulliken charges: 1 1 C -0.191537 2 H 0.217279 3 C -0.457425 4 H 0.222740 5 H 0.213974 6 C -0.416034 7 H 0.202332 8 H 0.208671 9 C -0.191537 10 H 0.217279 11 C -0.416034 12 H 0.208671 13 H 0.202332 14 C -0.457425 15 H 0.213974 16 H 0.222740 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025742 3 C -0.020711 6 C -0.005031 9 C 0.025742 11 C -0.005031 14 C -0.020711 Electronic spatial extent (au): = 725.0891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3653 Z= 0.0000 Tot= 0.3653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9813 YY= -38.2215 ZZ= -36.2664 XY= 0.0000 XZ= 0.1587 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1583 YY= 0.6016 ZZ= 2.5567 XY= 0.0000 XZ= 0.1587 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9299 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7794 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9436 YYZ= 0.0000 XYZ= -0.0922 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -691.5950 YYYY= -257.8403 ZZZZ= -93.3757 XXXY= 0.0000 XXXZ= 2.7416 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9993 ZZZY= 0.0000 XXYY= -133.8198 XXZZ= -117.1173 YYZZ= -61.1012 XXYZ= 0.0000 YYXZ= -3.1657 ZZXY= 0.0000 N-N= 2.191741082724D+02 E-N=-9.766076536647D+02 KE= 2.312750564926D+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 0.000166426 0.000367737 -0.000098886 2 1 -0.000016248 0.000060044 -0.000337346 3 6 0.000015725 -0.000003010 0.000028105 4 1 -0.000015572 0.000030216 -0.000001612 5 1 0.000007624 -0.000001138 0.000039690 6 6 0.000001733 -0.000374363 -0.000014844 7 1 0.000025571 -0.000072116 0.000349899 8 1 0.000011674 -0.000007472 -0.000028114 9 6 -0.000167278 0.000368817 0.000098970 10 1 0.000016388 0.000060003 0.000337727 11 6 -0.000001282 -0.000375189 0.000014478 12 1 -0.000011726 -0.000007408 0.000027890 13 1 -0.000025545 -0.000072225 -0.000349904 14 6 -0.000015313 -0.000002787 -0.000027237 15 1 -0.000007548 -0.000001084 -0.000040196 16 1 0.000015371 0.000029974 0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375189 RMS 0.000153408 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 0.000698984 RMS 0.000201692 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00661 0.00661 0.01727 0.01727 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04151 Eigenvalues --- 0.04151 0.05427 0.05427 0.09188 0.09188 Eigenvalues --- 0.12734 0.12734 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27458 0.31559 0.31559 Eigenvalues --- 0.35186 0.35186 0.35409 0.35409 0.36315 Eigenvalues --- 0.36315 0.36608 0.36608 0.36812 0.36812 Eigenvalues --- 0.62975 0.62976 RFO step: Lambda=-4.33690970D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02398362 RMS(Int)= 0.00018539 Iteration 2 RMS(Cart)= 0.00027120 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00034 0.00000 -0.00092 -0.00092 2.03499 R2 2.84958 0.00003 0.00000 0.00009 0.00009 2.84967 R3 2.48661 -0.00048 0.00000 -0.00076 -0.00076 2.48585 R4 2.05374 -0.00003 0.00000 -0.00009 -0.00009 2.05365 R5 2.05017 -0.00004 0.00000 -0.00011 -0.00011 2.05005 R6 2.93339 0.00021 0.00000 0.00075 0.00075 2.93414 R7 2.03141 -0.00035 0.00000 -0.00096 -0.00096 2.03046 R8 2.02830 -0.00001 0.00000 -0.00003 -0.00003 2.02827 R9 2.03592 -0.00034 0.00000 -0.00092 -0.00092 2.03499 R10 2.48661 -0.00048 0.00000 -0.00076 -0.00076 2.48585 R11 2.84957 0.00003 0.00000 0.00009 0.00009 2.84967 R12 2.02830 -0.00001 0.00000 -0.00003 -0.00003 2.02827 R13 2.03141 -0.00035 0.00000 -0.00096 -0.00096 2.03046 R14 2.05017 -0.00004 0.00000 -0.00011 -0.00011 2.05005 R15 2.05374 -0.00003 0.00000 -0.00009 -0.00009 2.05365 A1 2.01156 0.00009 0.00000 0.00051 0.00051 2.01207 A2 2.08930 -0.00004 0.00000 -0.00029 -0.00029 2.08901 A3 2.18231 -0.00004 0.00000 -0.00019 -0.00020 2.18211 A4 1.90817 -0.00016 0.00000 -0.00092 -0.00091 1.90725 A5 1.92135 -0.00027 0.00000 -0.00064 -0.00064 1.92071 A6 1.95146 0.00070 0.00000 0.00349 0.00349 1.95494 A7 1.87659 0.00009 0.00000 -0.00062 -0.00062 1.87597 A8 1.89337 -0.00031 0.00000 -0.00215 -0.00215 1.89122 A9 1.91118 -0.00008 0.00000 0.00065 0.00065 1.91183 A10 2.12714 -0.00009 0.00000 -0.00058 -0.00058 2.12656 A11 2.12624 0.00007 0.00000 0.00045 0.00045 2.12669 A12 2.02980 0.00002 0.00000 0.00013 0.00013 2.02994 A13 2.08930 -0.00004 0.00000 -0.00029 -0.00029 2.08901 A14 2.01156 0.00009 0.00000 0.00051 0.00051 2.01207 A15 2.18231 -0.00004 0.00000 -0.00019 -0.00020 2.18211 A16 2.12624 0.00007 0.00000 0.00045 0.00045 2.12669 A17 2.12714 -0.00009 0.00000 -0.00058 -0.00058 2.12656 A18 2.02980 0.00002 0.00000 0.00014 0.00013 2.02994 A19 1.95146 0.00070 0.00000 0.00349 0.00349 1.95494 A20 1.91118 -0.00008 0.00000 0.00065 0.00065 1.91183 A21 1.89337 -0.00031 0.00000 -0.00215 -0.00215 1.89122 A22 1.92135 -0.00027 0.00000 -0.00064 -0.00064 1.92071 A23 1.90817 -0.00016 0.00000 -0.00092 -0.00092 1.90725 A24 1.87658 0.00009 0.00000 -0.00062 -0.00062 1.87597 D1 -1.04660 -0.00010 0.00000 -0.01487 -0.01487 -1.06147 D2 -3.10437 0.00004 0.00000 -0.01319 -0.01319 -3.11756 D3 1.05036 -0.00015 0.00000 -0.01595 -0.01595 1.03442 D4 2.10182 -0.00020 0.00000 -0.02052 -0.02052 2.08129 D5 0.04405 -0.00005 0.00000 -0.01885 -0.01885 0.02520 D6 -2.08440 -0.00025 0.00000 -0.02160 -0.02160 -2.10601 D7 -3.13536 -0.00009 0.00000 -0.00424 -0.00424 -3.13960 D8 0.00223 -0.00004 0.00000 -0.00255 -0.00255 -0.00032 D9 -0.00088 0.00001 0.00000 0.00166 0.00166 0.00078 D10 3.13672 0.00006 0.00000 0.00334 0.00334 3.14006 D11 1.16632 -0.00001 0.00000 -0.01378 -0.01378 1.15254 D12 -0.96796 -0.00008 0.00000 -0.01577 -0.01577 -0.98373 D13 -3.01126 0.00003 0.00000 -0.01417 -0.01417 -3.02543 D14 -3.01126 0.00003 0.00000 -0.01417 -0.01417 -3.02543 D15 1.13764 -0.00005 0.00000 -0.01615 -0.01615 1.12149 D16 -0.90566 0.00006 0.00000 -0.01455 -0.01456 -0.92021 D17 -0.96796 -0.00008 0.00000 -0.01577 -0.01576 -0.98373 D18 -3.10225 -0.00016 0.00000 -0.01775 -0.01775 -3.12000 D19 1.13764 -0.00005 0.00000 -0.01615 -0.01616 1.12149 D20 0.00223 -0.00004 0.00000 -0.00255 -0.00255 -0.00032 D21 -3.13537 -0.00009 0.00000 -0.00424 -0.00423 -3.13960 D22 3.13672 0.00006 0.00000 0.00334 0.00334 3.14006 D23 -0.00088 0.00001 0.00000 0.00166 0.00165 0.00078 D24 1.05036 -0.00015 0.00000 -0.01595 -0.01595 1.03442 D25 -3.10437 0.00004 0.00000 -0.01319 -0.01319 -3.11756 D26 -1.04660 -0.00010 0.00000 -0.01487 -0.01487 -1.06147 D27 -2.08440 -0.00025 0.00000 -0.02160 -0.02160 -2.10601 D28 0.04405 -0.00005 0.00000 -0.01884 -0.01884 0.02520 D29 2.10182 -0.00020 0.00000 -0.02052 -0.02052 2.08129 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.074923 0.001800 NO RMS Displacement 0.023931 0.001200 NO Predicted change in Energy=-2.181908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512819 0.089055 0.302298 2 1 0 1.563541 0.146872 1.376420 3 6 0 0.736863 -1.083048 -0.243660 4 1 0 1.205385 -2.007325 0.083766 5 1 0 0.760519 -1.072010 -1.328188 6 6 0 2.105968 1.008096 -0.428428 7 1 0 2.075896 0.985121 -1.502233 8 1 0 2.644949 1.823495 0.014994 9 6 0 -1.512778 0.089761 -0.302297 10 1 0 -1.563473 0.147615 -1.376418 11 6 0 -2.105499 1.009069 0.428440 12 1 0 -2.644100 1.824725 -0.014973 13 1 0 -2.075437 0.986069 1.502244 14 6 0 -0.737367 -1.082709 0.243648 15 1 0 -0.761017 -1.071672 1.328176 16 1 0 -1.206318 -2.006764 -0.083789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076871 0.000000 3 C 1.507980 2.195623 0.000000 4 H 2.130043 2.537676 1.086742 0.000000 5 H 2.138343 3.073340 1.084842 1.751095 0.000000 6 C 1.315455 2.072055 2.506286 3.188441 2.635648 7 H 2.091966 3.041679 2.766647 3.496844 2.447917 8 H 2.091063 2.415365 3.486501 4.092953 3.706638 9 C 3.085414 3.505009 2.537677 3.454740 2.751371 10 H 3.505009 4.166092 2.844155 3.800326 2.625023 11 C 3.735581 3.886374 3.592728 4.492148 3.953567 12 H 4.515882 4.738713 4.465239 5.432577 4.659081 13 H 3.888456 3.736608 3.903647 4.662219 4.504407 14 C 2.537677 2.844154 1.552683 2.157490 2.171277 15 H 2.751371 2.625023 2.171277 2.508135 3.061264 16 H 3.454740 3.800326 2.157490 2.417517 2.508135 6 7 8 9 10 6 C 0.000000 7 H 1.074471 0.000000 8 H 1.073313 1.824464 0.000000 9 C 3.735582 3.888457 4.515883 0.000000 10 H 3.886374 3.736609 4.738714 1.076871 0.000000 11 C 4.297753 4.605663 4.837456 1.315455 2.072054 12 H 4.837456 5.019486 5.289134 2.091063 2.415364 13 H 4.605663 5.124495 5.019486 2.091966 3.041678 14 C 3.592729 3.903648 4.465239 1.507980 2.195623 15 H 3.953567 4.504407 4.659081 2.138343 3.073340 16 H 4.492148 4.662219 5.432578 2.130043 2.537676 11 12 13 14 15 11 C 0.000000 12 H 1.073313 0.000000 13 H 1.074471 1.824465 0.000000 14 C 2.506286 3.486501 2.766647 0.000000 15 H 2.635648 3.706638 2.447916 1.084842 0.000000 16 H 3.188441 4.092953 3.496844 1.086742 1.751095 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 1.471930 -0.090767 -0.461916 2 1 0 1.407791 -0.148603 -1.535319 3 6 0 0.758897 1.081519 0.163650 4 1 0 1.190039 2.005686 -0.211906 5 1 0 0.898082 1.070481 1.239469 6 6 0 2.139417 -1.009942 0.201410 7 1 0 2.224045 -0.986954 1.272297 8 1 0 2.627844 -1.825469 -0.296942 9 6 0 -1.471930 -0.090767 0.461916 10 1 0 -1.407792 -0.148603 1.535319 11 6 0 -2.139416 -1.009942 -0.201410 12 1 0 -2.627843 -1.825470 0.296942 13 1 0 -2.224044 -0.986955 -1.272297 14 6 0 -0.758897 1.081519 -0.163650 15 1 0 -0.898082 1.070481 -1.239469 16 1 0 -1.190039 2.005686 0.211906 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6155346 2.2346969 1.8053203 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9742234417 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: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair last IRC optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 -0.002047 0.000000 Ang= -0.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722957. 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) = -231.691629374 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 -0.000058489 -0.000111008 0.000126715 2 1 -0.000189624 0.000124736 0.000023089 3 6 -0.000272238 0.000001492 0.000099430 4 1 0.000052422 -0.000059636 -0.000015135 5 1 -0.000103486 0.000042483 -0.000024452 6 6 0.000208391 -0.000035890 -0.000094450 7 1 -0.000056403 0.000063704 -0.000062056 8 1 0.000016124 -0.000025769 -0.000004297 9 6 0.000058577 -0.000111011 -0.000126872 10 1 0.000189687 0.000124577 -0.000023111 11 6 -0.000208521 -0.000035651 0.000094619 12 1 -0.000016152 -0.000025769 0.000004310 13 1 0.000056426 0.000063693 0.000062046 14 6 0.000272234 0.000001228 -0.000099424 15 1 0.000103501 0.000042445 0.000024448 16 1 -0.000052450 -0.000059624 0.000015139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272238 RMS 0.000102717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398254 RMS 0.000077732 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.25D-05 DEPred=-2.18D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 5.0454D-01 2.3322D-01 Trust test= 1.49D+00 RLast= 7.77D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00146 0.00351 0.00661 0.01727 0.01851 Eigenvalues --- 0.03199 0.03202 0.03202 0.03330 0.04129 Eigenvalues --- 0.04274 0.05424 0.05520 0.09219 0.09264 Eigenvalues --- 0.12756 0.12786 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.21833 0.21963 Eigenvalues --- 0.22000 0.23425 0.29348 0.31559 0.31604 Eigenvalues --- 0.35186 0.35216 0.35409 0.35422 0.36315 Eigenvalues --- 0.36421 0.36608 0.36811 0.36812 0.38819 Eigenvalues --- 0.62975 0.66321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.99537223D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.97072 -0.97072 Iteration 1 RMS(Cart)= 0.04695515 RMS(Int)= 0.00086294 Iteration 2 RMS(Cart)= 0.00118355 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03499 0.00002 -0.00090 0.00026 -0.00064 2.03436 R2 2.84967 -0.00003 0.00009 -0.00022 -0.00013 2.84954 R3 2.48585 0.00017 -0.00073 0.00064 -0.00009 2.48576 R4 2.05365 0.00007 -0.00009 0.00040 0.00031 2.05395 R5 2.05005 0.00002 -0.00011 0.00014 0.00004 2.05009 R6 2.93414 -0.00040 0.00073 -0.00298 -0.00225 2.93190 R7 2.03046 0.00006 -0.00093 0.00049 -0.00044 2.03001 R8 2.02827 -0.00001 -0.00003 -0.00007 -0.00010 2.02817 R9 2.03499 0.00002 -0.00090 0.00026 -0.00064 2.03435 R10 2.48585 0.00017 -0.00073 0.00064 -0.00009 2.48576 R11 2.84967 -0.00003 0.00009 -0.00022 -0.00013 2.84954 R12 2.02827 -0.00001 -0.00003 -0.00007 -0.00010 2.02817 R13 2.03046 0.00006 -0.00093 0.00049 -0.00044 2.03001 R14 2.05005 0.00002 -0.00011 0.00014 0.00003 2.05009 R15 2.05365 0.00007 -0.00009 0.00040 0.00031 2.05396 A1 2.01207 0.00005 0.00049 0.00034 0.00082 2.01289 A2 2.08901 0.00005 -0.00028 0.00050 0.00021 2.08922 A3 2.18211 -0.00010 -0.00019 -0.00084 -0.00103 2.18108 A4 1.90725 0.00003 -0.00089 0.00103 0.00014 1.90740 A5 1.92071 -0.00002 -0.00063 -0.00029 -0.00092 1.91978 A6 1.95494 0.00002 0.00338 -0.00041 0.00297 1.95792 A7 1.87597 0.00002 -0.00060 0.00054 -0.00006 1.87591 A8 1.89122 -0.00004 -0.00209 -0.00011 -0.00220 1.88902 A9 1.91183 -0.00002 0.00063 -0.00070 -0.00007 1.91176 A10 2.12656 0.00003 -0.00056 0.00051 -0.00005 2.12650 A11 2.12669 -0.00002 0.00044 -0.00030 0.00013 2.12682 A12 2.02994 -0.00002 0.00013 -0.00021 -0.00008 2.02985 A13 2.08901 0.00005 -0.00028 0.00050 0.00021 2.08922 A14 2.01207 0.00005 0.00049 0.00034 0.00082 2.01289 A15 2.18211 -0.00010 -0.00019 -0.00084 -0.00103 2.18108 A16 2.12669 -0.00002 0.00044 -0.00030 0.00013 2.12682 A17 2.12656 0.00003 -0.00056 0.00051 -0.00005 2.12650 A18 2.02994 -0.00002 0.00013 -0.00021 -0.00008 2.02985 A19 1.95494 0.00002 0.00339 -0.00041 0.00297 1.95792 A20 1.91183 -0.00002 0.00063 -0.00070 -0.00007 1.91175 A21 1.89122 -0.00004 -0.00209 -0.00011 -0.00220 1.88902 A22 1.92071 -0.00002 -0.00063 -0.00029 -0.00092 1.91978 A23 1.90725 0.00003 -0.00089 0.00103 0.00014 1.90740 A24 1.87597 0.00002 -0.00060 0.00054 -0.00006 1.87591 D1 -1.06147 -0.00008 -0.01443 -0.02565 -0.04008 -1.10155 D2 -3.11756 -0.00012 -0.01280 -0.02675 -0.03955 3.12608 D3 1.03442 -0.00010 -0.01548 -0.02536 -0.04084 0.99358 D4 2.08129 -0.00007 -0.01992 -0.02275 -0.04267 2.03862 D5 0.02520 -0.00010 -0.01829 -0.02385 -0.04214 -0.01694 D6 -2.10601 -0.00008 -0.02097 -0.02246 -0.04343 -2.14944 D7 -3.13960 0.00008 -0.00411 0.00603 0.00192 -3.13768 D8 -0.00032 0.00003 -0.00248 0.00291 0.00044 0.00012 D9 0.00078 0.00006 0.00161 0.00302 0.00462 0.00540 D10 3.14006 0.00001 0.00324 -0.00011 0.00314 -3.13999 D11 1.15254 -0.00006 -0.01337 -0.02105 -0.03442 1.11813 D12 -0.98373 -0.00004 -0.01530 -0.01990 -0.03520 -1.01893 D13 -3.02543 -0.00003 -0.01375 -0.02010 -0.03385 -3.05927 D14 -3.02543 -0.00003 -0.01375 -0.02010 -0.03385 -3.05927 D15 1.12149 -0.00001 -0.01568 -0.01895 -0.03463 1.08685 D16 -0.92021 0.00000 -0.01413 -0.01915 -0.03328 -0.95349 D17 -0.98373 -0.00004 -0.01530 -0.01990 -0.03520 -1.01893 D18 -3.12000 -0.00002 -0.01723 -0.01876 -0.03599 3.12719 D19 1.12149 -0.00001 -0.01568 -0.01895 -0.03463 1.08685 D20 -0.00032 0.00003 -0.00247 0.00291 0.00044 0.00012 D21 -3.13960 0.00008 -0.00411 0.00603 0.00192 -3.13768 D22 3.14006 0.00001 0.00324 -0.00010 0.00314 -3.13999 D23 0.00078 0.00006 0.00161 0.00302 0.00462 0.00540 D24 1.03442 -0.00010 -0.01548 -0.02536 -0.04084 0.99358 D25 -3.11756 -0.00012 -0.01280 -0.02674 -0.03955 3.12608 D26 -1.06147 -0.00008 -0.01443 -0.02565 -0.04008 -1.10155 D27 -2.10601 -0.00008 -0.02097 -0.02246 -0.04343 -2.14944 D28 0.02520 -0.00010 -0.01829 -0.02385 -0.04214 -0.01694 D29 2.08129 -0.00007 -0.01992 -0.02275 -0.04267 2.03862 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.135216 0.001800 NO RMS Displacement 0.046758 0.001200 NO Predicted change in Energy=-2.803941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507615 0.107589 0.291091 2 1 0 1.520065 0.206604 1.362990 3 6 0 0.737905 -1.075969 -0.238566 4 1 0 1.206968 -1.993302 0.107619 5 1 0 0.768685 -1.083330 -1.322964 6 6 0 2.140354 0.989228 -0.452312 7 1 0 2.147423 0.925496 -1.524634 8 1 0 2.675220 1.813918 -0.021388 9 6 0 -1.507566 0.108293 -0.291089 10 1 0 -1.519970 0.207325 -1.362987 11 6 0 -2.139894 0.990218 0.452324 12 1 0 -2.674377 1.815161 0.021409 13 1 0 -2.146991 0.926476 1.524645 14 6 0 -0.738405 -1.075628 0.238553 15 1 0 -0.769188 -1.082988 1.322952 16 1 0 -1.207895 -1.992739 -0.107643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076535 0.000000 3 C 1.507912 2.195848 0.000000 4 H 2.130209 2.552169 1.086906 0.000000 5 H 2.137634 3.072922 1.084861 1.751202 0.000000 6 C 1.315407 2.071855 2.505512 3.174936 2.633440 7 H 2.091693 3.041176 2.765244 3.473915 2.444784 8 H 2.091053 2.415438 3.485943 4.082564 3.704460 9 C 3.070871 3.451404 2.539167 3.456062 2.768763 10 H 3.451405 4.083230 2.830047 3.800215 2.627801 11 C 3.756241 3.852098 3.609457 4.496854 3.988870 12 H 4.525217 4.688351 4.479942 5.438442 4.697155 13 H 3.943143 3.740541 3.929544 4.667130 4.544157 14 C 2.539167 2.830046 1.551493 2.154935 2.170188 15 H 2.768762 2.627800 2.170188 2.492168 3.060380 16 H 3.456062 3.800215 2.154935 2.424439 2.492168 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.073262 1.824175 0.000000 9 C 3.756243 3.943145 4.525217 0.000000 10 H 3.852100 3.740544 4.688353 1.076534 0.000000 11 C 4.374802 4.721613 4.907973 1.315406 2.071854 12 H 4.907974 5.141158 5.349768 2.091052 2.415438 13 H 4.721613 5.266886 5.141156 2.091693 3.041176 14 C 3.609457 3.929545 4.479942 1.507912 2.195847 15 H 3.988869 4.544158 4.697154 2.137634 3.072921 16 H 4.496854 4.667132 5.438443 2.130209 2.552168 11 12 13 14 15 11 C 0.000000 12 H 1.073262 0.000000 13 H 1.074237 1.824175 0.000000 14 C 2.505512 3.485943 2.765243 0.000000 15 H 2.633440 3.704459 2.444783 1.084860 0.000000 16 H 3.174935 4.082563 3.473914 1.086906 1.751203 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 1.462276 -0.107832 -0.468305 2 1 0 1.347147 -0.206856 -1.534075 3 6 0 0.761286 1.075907 0.149086 4 1 0 1.186064 1.993129 -0.250453 5 1 0 0.920805 1.083268 1.222130 6 6 0 2.178727 -0.989614 0.194608 7 1 0 2.313279 -0.925877 1.258478 8 1 0 2.658363 -1.814431 -0.296836 9 6 0 -1.462277 -0.107832 0.468305 10 1 0 -1.347148 -0.206855 1.534075 11 6 0 -2.178726 -0.989614 -0.194608 12 1 0 -2.658363 -1.814430 0.296837 13 1 0 -2.313277 -0.925877 -1.258478 14 6 0 -0.761286 1.075907 -0.149087 15 1 0 -0.920805 1.083267 -1.222129 16 1 0 -1.186065 1.993129 0.250453 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7216631 2.1940437 1.7871328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7717005464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair last IRC optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 -0.004443 0.000000 Ang= 0.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691660740 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000166150 -0.000163796 0.000158630 2 1 -0.000100823 0.000073379 0.000224837 3 6 -0.000249606 -0.000139616 -0.000039864 4 1 0.000149429 -0.000020329 -0.000121702 5 1 -0.000021180 0.000034173 -0.000053060 6 6 0.000085725 0.000221115 -0.000002963 7 1 0.000021904 0.000017862 -0.000271136 8 1 0.000044407 -0.000022709 0.000025992 9 6 0.000166706 -0.000164633 -0.000158662 10 1 0.000100815 0.000073412 -0.000225129 11 6 -0.000086104 0.000221681 0.000003184 12 1 -0.000044355 -0.000022728 -0.000025823 13 1 -0.000021924 0.000017959 0.000271137 14 6 0.000249296 -0.000139849 0.000039206 15 1 0.000021134 0.000034109 0.000053473 16 1 -0.000149274 -0.000020031 0.000121879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271137 RMS 0.000129935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457728 RMS 0.000137913 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.14D-05 DEPred=-2.80D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3251D-01 Trust test= 1.12D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00145 0.00300 0.00661 0.01726 0.01855 Eigenvalues --- 0.03202 0.03202 0.03202 0.03340 0.04112 Eigenvalues --- 0.04273 0.05424 0.05533 0.09242 0.09346 Eigenvalues --- 0.12774 0.12898 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16130 0.21967 0.21976 Eigenvalues --- 0.22000 0.24895 0.29606 0.31559 0.31632 Eigenvalues --- 0.35186 0.35218 0.35409 0.35422 0.36315 Eigenvalues --- 0.36431 0.36608 0.36812 0.36814 0.40433 Eigenvalues --- 0.62975 0.67946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.28541771D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18715 -0.40403 0.21688 Iteration 1 RMS(Cart)= 0.00871558 RMS(Int)= 0.00002225 Iteration 2 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03436 0.00023 0.00008 0.00031 0.00039 2.03474 R2 2.84954 0.00009 -0.00004 0.00040 0.00035 2.84990 R3 2.48576 0.00036 0.00015 0.00023 0.00038 2.48614 R4 2.05395 0.00004 0.00008 0.00003 0.00011 2.05406 R5 2.05009 0.00005 0.00003 0.00010 0.00013 2.05022 R6 2.93190 -0.00020 -0.00058 0.00000 -0.00059 2.93131 R7 2.03001 0.00027 0.00012 0.00037 0.00050 2.03051 R8 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02821 R9 2.03435 0.00023 0.00008 0.00031 0.00039 2.03474 R10 2.48576 0.00036 0.00015 0.00023 0.00038 2.48614 R11 2.84954 0.00009 -0.00004 0.00040 0.00035 2.84990 R12 2.02817 0.00001 -0.00001 0.00005 0.00003 2.02821 R13 2.03001 0.00027 0.00012 0.00037 0.00050 2.03051 R14 2.05009 0.00005 0.00003 0.00010 0.00013 2.05022 R15 2.05396 0.00004 0.00008 0.00003 0.00011 2.05406 A1 2.01289 -0.00001 0.00004 0.00004 0.00009 2.01298 A2 2.08922 0.00002 0.00010 -0.00010 0.00000 2.08922 A3 2.18108 0.00000 -0.00015 0.00006 -0.00009 2.18098 A4 1.90740 0.00007 0.00023 -0.00030 -0.00007 1.90732 A5 1.91978 0.00015 -0.00003 -0.00004 -0.00007 1.91971 A6 1.95792 -0.00046 -0.00020 -0.00102 -0.00122 1.95670 A7 1.87591 -0.00010 0.00012 -0.00050 -0.00038 1.87553 A8 1.88902 0.00025 0.00006 0.00136 0.00142 1.89044 A9 1.91176 0.00010 -0.00015 0.00053 0.00037 1.91213 A10 2.12650 0.00007 0.00012 0.00015 0.00027 2.12677 A11 2.12682 -0.00005 -0.00007 -0.00014 -0.00021 2.12661 A12 2.02985 -0.00001 -0.00004 0.00000 -0.00005 2.02980 A13 2.08922 0.00002 0.00010 -0.00010 0.00000 2.08922 A14 2.01289 -0.00001 0.00004 0.00004 0.00009 2.01298 A15 2.18108 0.00000 -0.00015 0.00006 -0.00009 2.18098 A16 2.12682 -0.00005 -0.00007 -0.00014 -0.00021 2.12661 A17 2.12650 0.00007 0.00012 0.00015 0.00027 2.12677 A18 2.02985 -0.00001 -0.00004 0.00000 -0.00005 2.02980 A19 1.95792 -0.00046 -0.00020 -0.00102 -0.00122 1.95670 A20 1.91175 0.00010 -0.00015 0.00053 0.00037 1.91213 A21 1.88902 0.00025 0.00006 0.00136 0.00142 1.89044 A22 1.91978 0.00015 -0.00003 -0.00004 -0.00007 1.91971 A23 1.90740 0.00007 0.00023 -0.00030 -0.00007 1.90732 A24 1.87591 -0.00010 0.00012 -0.00050 -0.00038 1.87553 D1 -1.10155 -0.00007 -0.00428 -0.00838 -0.01266 -1.11420 D2 3.12608 -0.00008 -0.00454 -0.00757 -0.01211 3.11397 D3 0.99358 0.00001 -0.00418 -0.00752 -0.01170 0.98188 D4 2.03862 -0.00004 -0.00354 -0.00944 -0.01297 2.02565 D5 -0.01694 -0.00005 -0.00380 -0.00863 -0.01243 -0.02937 D6 -2.14944 0.00003 -0.00344 -0.00858 -0.01202 -2.16146 D7 -3.13768 0.00002 0.00128 -0.00182 -0.00054 -3.13821 D8 0.00012 0.00006 0.00064 0.00093 0.00157 0.00169 D9 0.00540 -0.00001 0.00051 -0.00071 -0.00021 0.00519 D10 -3.13999 0.00003 -0.00014 0.00203 0.00190 -3.13809 D11 1.11813 0.00000 -0.00345 0.00677 0.00331 1.12144 D12 -1.01893 0.00006 -0.00317 0.00714 0.00397 -1.01496 D13 -3.05927 -0.00003 -0.00326 0.00667 0.00341 -3.05586 D14 -3.05927 -0.00003 -0.00326 0.00667 0.00341 -3.05586 D15 1.08685 0.00003 -0.00298 0.00704 0.00407 1.09092 D16 -0.95349 -0.00006 -0.00307 0.00658 0.00351 -0.94998 D17 -1.01893 0.00006 -0.00317 0.00714 0.00397 -1.01496 D18 3.12719 0.00011 -0.00289 0.00751 0.00463 3.13182 D19 1.08685 0.00003 -0.00298 0.00705 0.00407 1.09092 D20 0.00012 0.00006 0.00063 0.00093 0.00157 0.00169 D21 -3.13768 0.00002 0.00128 -0.00181 -0.00054 -3.13821 D22 -3.13999 0.00003 -0.00014 0.00203 0.00190 -3.13809 D23 0.00540 -0.00001 0.00051 -0.00071 -0.00021 0.00519 D24 0.99358 0.00001 -0.00418 -0.00752 -0.01171 0.98188 D25 3.12608 -0.00008 -0.00454 -0.00757 -0.01211 3.11397 D26 -1.10155 -0.00007 -0.00428 -0.00838 -0.01266 -1.11420 D27 -2.14944 0.00003 -0.00344 -0.00858 -0.01202 -2.16146 D28 -0.01694 -0.00005 -0.00380 -0.00863 -0.01243 -0.02937 D29 2.03862 -0.00004 -0.00354 -0.00944 -0.01297 2.02565 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.029451 0.001800 NO RMS Displacement 0.008715 0.001200 NO Predicted change in Energy=-3.968390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507646 0.109376 0.288853 2 1 0 1.513603 0.212830 1.360595 3 6 0 0.736948 -1.073686 -0.241009 4 1 0 1.208026 -1.991467 0.101412 5 1 0 0.764469 -1.078680 -1.325578 6 6 0 2.148729 0.985545 -0.454224 7 1 0 2.163003 0.917255 -1.526457 8 1 0 2.685204 1.809056 -0.023001 9 6 0 -1.507596 0.110080 -0.288852 10 1 0 -1.513504 0.213548 -1.360592 11 6 0 -2.148271 0.986538 0.454236 12 1 0 -2.684363 1.810304 0.023022 13 1 0 -2.162576 0.918242 1.526468 14 6 0 -0.737447 -1.073346 0.240997 15 1 0 -0.764971 -1.078340 1.325565 16 1 0 -1.208952 -1.990904 -0.101435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076739 0.000000 3 C 1.508100 2.196235 0.000000 4 H 2.130363 2.556920 1.086964 0.000000 5 H 2.137797 3.073227 1.084929 1.751063 0.000000 6 C 1.315608 2.072207 2.505797 3.171160 2.633716 7 H 2.092251 3.041875 2.765837 3.467362 2.445405 8 H 2.091127 2.415559 3.486177 4.079401 3.704721 9 C 3.070086 3.443671 2.538024 3.455923 2.765905 10 H 3.443671 4.070409 2.823999 3.795560 2.619207 11 C 3.763309 3.850899 3.612807 4.500859 3.989602 12 H 4.531750 4.686570 4.482463 5.441535 4.696743 13 H 3.956827 3.746920 3.936876 4.675270 4.548567 14 C 2.538023 2.823999 1.551184 2.155759 2.170239 15 H 2.765905 2.619207 2.170239 2.495009 3.060678 16 H 3.455923 3.795560 2.155759 2.425475 2.495009 6 7 8 9 10 6 C 0.000000 7 H 1.074500 0.000000 8 H 1.073280 1.824387 0.000000 9 C 3.763309 3.956829 4.531751 0.000000 10 H 3.850900 3.746921 4.686571 1.076739 0.000000 11 C 4.391982 4.745000 4.926132 1.315608 2.072207 12 H 4.926131 5.166757 5.369765 2.091126 2.415559 13 H 4.745000 5.294430 5.166757 2.092251 3.041875 14 C 3.612807 3.936876 4.482464 1.508100 2.196235 15 H 3.989602 4.548567 4.696743 2.137797 3.073226 16 H 4.500859 4.675271 5.441535 2.130363 2.556920 11 12 13 14 15 11 C 0.000000 12 H 1.073280 0.000000 13 H 1.074500 1.824387 0.000000 14 C 2.505797 3.486177 2.765836 0.000000 15 H 2.633716 3.704720 2.445405 1.084929 0.000000 16 H 3.171160 4.079401 3.467362 1.086964 1.751063 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 1.461819 -0.109535 -0.468445 2 1 0 1.338543 -0.212996 -1.533088 3 6 0 0.760870 1.073709 0.150400 4 1 0 1.187457 1.991379 -0.246331 5 1 0 0.918903 1.078704 1.223746 6 6 0 2.187583 -0.985848 0.191983 7 1 0 2.330994 -0.917555 1.254678 8 1 0 2.667988 -1.809487 -0.300725 9 6 0 -1.461820 -0.109535 0.468445 10 1 0 -1.338543 -0.212996 1.533089 11 6 0 -2.187583 -0.985849 -0.191983 12 1 0 -2.667987 -1.809487 0.300725 13 1 0 -2.330993 -0.917555 -1.254678 14 6 0 -0.760870 1.073709 -0.150400 15 1 0 -0.918903 1.078704 -1.223746 16 1 0 -1.187457 1.991379 0.246331 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7482162 2.1838575 1.7825647 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7076240072 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair last IRC optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000598 0.000000 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666003 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 -0.000026669 0.000014668 0.000010268 2 1 -0.000064558 0.000026106 0.000061710 3 6 -0.000161480 -0.000122171 0.000072132 4 1 0.000064321 0.000002587 -0.000040783 5 1 -0.000031468 0.000020522 -0.000002964 6 6 0.000110037 0.000007143 0.000015266 7 1 -0.000042052 0.000038413 -0.000071917 8 1 -0.000019528 0.000012797 0.000006901 9 6 0.000026988 0.000014441 -0.000010218 10 1 0.000064519 0.000026097 -0.000061794 11 6 -0.000110125 0.000007378 -0.000015235 12 1 0.000019518 0.000012755 -0.000006850 13 1 0.000042038 0.000038407 0.000071926 14 6 0.000161268 -0.000122285 -0.000072377 15 1 0.000031457 0.000020496 0.000003080 16 1 -0.000064267 0.000002644 0.000040855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161480 RMS 0.000059349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230353 RMS 0.000064290 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.26D-06 DEPred=-3.97D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 8.4853D-01 1.3341D-01 Trust test= 1.33D+00 RLast= 4.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00140 0.00305 0.00661 0.01726 0.01857 Eigenvalues --- 0.03202 0.03202 0.03244 0.03526 0.04118 Eigenvalues --- 0.04328 0.05422 0.05524 0.09185 0.09235 Eigenvalues --- 0.12722 0.12767 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16114 0.21619 0.21965 Eigenvalues --- 0.22000 0.22721 0.28723 0.31540 0.31559 Eigenvalues --- 0.35186 0.35219 0.35409 0.35428 0.36315 Eigenvalues --- 0.36418 0.36608 0.36812 0.36812 0.38032 Eigenvalues --- 0.62975 0.65524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.50337063D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12069 0.01726 -0.45387 0.31592 Iteration 1 RMS(Cart)= 0.00196693 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00006 0.00025 -0.00009 0.00016 2.03490 R2 2.84990 0.00006 0.00000 0.00033 0.00032 2.85022 R3 2.48614 0.00009 0.00027 -0.00016 0.00011 2.48625 R4 2.05406 0.00001 0.00009 -0.00007 0.00002 2.05408 R5 2.05022 0.00000 0.00006 -0.00005 0.00001 2.05023 R6 2.93131 -0.00018 -0.00062 0.00012 -0.00050 2.93081 R7 2.03051 0.00007 0.00030 -0.00013 0.00017 2.03069 R8 2.02821 0.00000 0.00000 0.00002 0.00002 2.02822 R9 2.03474 0.00006 0.00025 -0.00009 0.00016 2.03490 R10 2.48614 0.00009 0.00027 -0.00017 0.00011 2.48625 R11 2.84990 0.00006 0.00000 0.00033 0.00032 2.85022 R12 2.02821 0.00000 0.00000 0.00002 0.00002 2.02822 R13 2.03051 0.00007 0.00030 -0.00013 0.00017 2.03069 R14 2.05022 0.00000 0.00006 -0.00005 0.00001 2.05023 R15 2.05406 0.00001 0.00009 -0.00007 0.00002 2.05408 A1 2.01298 -0.00004 -0.00004 -0.00018 -0.00021 2.01277 A2 2.08922 0.00000 0.00012 -0.00016 -0.00003 2.08919 A3 2.18098 0.00004 -0.00009 0.00034 0.00025 2.18123 A4 1.90732 0.00004 0.00030 -0.00006 0.00024 1.90756 A5 1.91971 0.00007 0.00007 -0.00026 -0.00019 1.91951 A6 1.95670 -0.00023 -0.00084 -0.00031 -0.00114 1.95555 A7 1.87553 -0.00004 0.00014 -0.00017 -0.00003 1.87550 A8 1.89044 0.00013 0.00055 0.00083 0.00138 1.89182 A9 1.91213 0.00002 -0.00017 -0.00001 -0.00018 1.91195 A10 2.12677 0.00002 0.00021 -0.00012 0.00009 2.12686 A11 2.12661 -0.00002 -0.00015 0.00005 -0.00010 2.12651 A12 2.02980 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.08922 0.00000 0.00012 -0.00016 -0.00003 2.08919 A14 2.01298 -0.00004 -0.00004 -0.00018 -0.00021 2.01277 A15 2.18098 0.00004 -0.00009 0.00034 0.00025 2.18123 A16 2.12661 -0.00002 -0.00015 0.00005 -0.00010 2.12651 A17 2.12677 0.00002 0.00021 -0.00012 0.00009 2.12686 A18 2.02980 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95670 -0.00023 -0.00084 -0.00031 -0.00114 1.95555 A20 1.91213 0.00002 -0.00017 -0.00001 -0.00018 1.91195 A21 1.89044 0.00013 0.00055 0.00083 0.00138 1.89182 A22 1.91971 0.00007 0.00007 -0.00026 -0.00019 1.91951 A23 1.90732 0.00004 0.00030 -0.00006 0.00024 1.90756 A24 1.87553 -0.00004 0.00014 -0.00017 -0.00003 1.87550 D1 -1.11420 -0.00003 -0.00236 -0.00097 -0.00333 -1.11753 D2 3.11397 -0.00005 -0.00275 -0.00057 -0.00332 3.11064 D3 0.98188 0.00002 -0.00201 -0.00016 -0.00217 0.97970 D4 2.02565 0.00000 -0.00097 -0.00131 -0.00228 2.02337 D5 -0.02937 -0.00002 -0.00136 -0.00091 -0.00227 -0.03164 D6 -2.16146 0.00005 -0.00062 -0.00050 -0.00112 -2.16258 D7 -3.13821 0.00007 0.00154 0.00020 0.00174 -3.13648 D8 0.00169 0.00000 0.00106 -0.00094 0.00011 0.00180 D9 0.00519 0.00004 0.00009 0.00055 0.00064 0.00583 D10 -3.13809 -0.00004 -0.00039 -0.00059 -0.00098 -3.13907 D11 1.12144 -0.00004 0.00000 -0.00117 -0.00117 1.12027 D12 -1.01496 0.00001 0.00060 -0.00062 -0.00002 -1.01498 D13 -3.05586 -0.00003 0.00022 -0.00088 -0.00066 -3.05653 D14 -3.05586 -0.00003 0.00022 -0.00088 -0.00067 -3.05653 D15 1.09092 0.00001 0.00082 -0.00033 0.00049 1.09140 D16 -0.94998 -0.00003 0.00043 -0.00059 -0.00016 -0.95014 D17 -1.01496 0.00001 0.00060 -0.00062 -0.00002 -1.01498 D18 3.13182 0.00006 0.00120 -0.00007 0.00113 3.13295 D19 1.09092 0.00001 0.00082 -0.00033 0.00049 1.09140 D20 0.00169 0.00000 0.00105 -0.00094 0.00011 0.00180 D21 -3.13821 0.00007 0.00154 0.00020 0.00173 -3.13648 D22 -3.13809 -0.00004 -0.00039 -0.00059 -0.00098 -3.13907 D23 0.00519 0.00004 0.00009 0.00055 0.00064 0.00583 D24 0.98188 0.00002 -0.00201 -0.00016 -0.00217 0.97970 D25 3.11397 -0.00005 -0.00275 -0.00057 -0.00332 3.11064 D26 -1.11420 -0.00003 -0.00236 -0.00097 -0.00333 -1.11753 D27 -2.16146 0.00005 -0.00062 -0.00050 -0.00112 -2.16258 D28 -0.02937 -0.00002 -0.00136 -0.00091 -0.00227 -0.03164 D29 2.02565 0.00000 -0.00097 -0.00131 -0.00228 2.02337 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.007117 0.001800 NO RMS Displacement 0.001968 0.001200 NO Predicted change in Energy=-9.901874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506094 0.109381 0.288518 2 1 0 1.509837 0.214119 1.360231 3 6 0 0.736725 -1.074798 -0.241263 4 1 0 1.209250 -1.992131 0.100396 5 1 0 0.763618 -1.079215 -1.325854 6 6 0 2.147482 0.985590 -0.454350 7 1 0 2.162694 0.917048 -1.526646 8 1 0 2.682070 1.810236 -0.022926 9 6 0 -1.506043 0.110085 -0.288517 10 1 0 -1.509738 0.214836 -1.360229 11 6 0 -2.147024 0.986583 0.454361 12 1 0 -2.681228 1.811483 0.022948 13 1 0 -2.162268 0.918035 1.526657 14 6 0 -0.737225 -1.074458 0.241250 15 1 0 -0.764120 -1.078875 1.325842 16 1 0 -1.210176 -1.991568 -0.100419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.508270 2.196313 0.000000 4 H 2.130695 2.558334 1.086973 0.000000 5 H 2.137810 3.073208 1.084934 1.751055 0.000000 6 C 1.315665 2.072309 2.506161 3.170938 2.634012 7 H 2.092432 3.042103 2.766414 3.466936 2.445976 8 H 2.091130 2.415542 3.486468 4.079510 3.704998 9 C 3.066911 3.438710 2.536965 3.455920 2.764392 10 H 3.438710 4.064324 2.821673 3.794341 2.616084 11 C 3.760619 3.845768 3.612367 4.501400 3.988549 12 H 4.527841 4.680270 4.481387 5.441442 4.694930 13 H 3.955223 3.742666 3.937141 4.676582 4.548256 14 C 2.536965 2.821673 1.550918 2.156554 2.169877 15 H 2.764392 2.616084 2.169878 2.495984 3.060306 16 H 3.455920 3.794341 2.156554 2.427745 2.495984 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073290 1.824475 0.000000 9 C 3.760620 3.955223 4.527841 0.000000 10 H 3.845768 3.742666 4.680270 1.076825 0.000000 11 C 4.389595 4.743722 4.922028 1.315665 2.072309 12 H 4.922028 5.163801 5.363494 2.091130 2.415543 13 H 4.743722 5.294143 5.163801 2.092432 3.042103 14 C 3.612367 3.937142 4.481387 1.508270 2.196313 15 H 3.988549 4.548256 4.694930 2.137810 3.073208 16 H 4.501400 4.676582 5.441442 2.130695 2.558334 11 12 13 14 15 11 C 0.000000 12 H 1.073290 0.000000 13 H 1.074592 1.824475 0.000000 14 C 2.506160 3.486468 2.766414 0.000000 15 H 2.634012 3.704998 2.445976 1.084934 0.000000 16 H 3.170938 4.079510 3.466936 1.086973 1.751055 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 1.460140 -0.109771 -0.468484 2 1 0 1.334261 -0.214515 -1.532785 3 6 0 0.760737 1.074590 0.150387 4 1 0 1.188700 1.991812 -0.245925 5 1 0 0.918560 1.079008 1.223771 6 6 0 2.186434 -0.986124 0.191421 7 1 0 2.331190 -0.917579 1.254010 8 1 0 2.664752 -1.810897 -0.301441 9 6 0 -1.460140 -0.109771 0.468484 10 1 0 -1.334262 -0.214515 1.532785 11 6 0 -2.186434 -0.986124 -0.191421 12 1 0 -2.664752 -1.810897 0.301441 13 1 0 -2.331190 -0.917579 -1.254010 14 6 0 -0.760737 1.074591 -0.150387 15 1 0 -0.918560 1.079008 -1.223771 16 1 0 -1.188700 1.991812 0.245925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438374 2.1867265 1.7839373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7362338004 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\CHAIR TS\chair last IRC optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000150 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667003 A.U. after 8 cycles NFock= 8 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 0.000014494 0.000026963 0.000010274 2 1 -0.000004825 -0.000008945 0.000002793 3 6 -0.000040741 -0.000020853 -0.000010527 4 1 -0.000011704 0.000010856 0.000007138 5 1 -0.000001205 -0.000001247 -0.000009132 6 6 -0.000024749 0.000006031 -0.000006572 7 1 0.000009168 -0.000002385 0.000001252 8 1 0.000005073 -0.000010414 0.000001048 9 6 -0.000014471 0.000026942 -0.000010285 10 1 0.000004826 -0.000008946 -0.000002789 11 6 0.000024715 0.000006013 0.000006583 12 1 -0.000005069 -0.000010401 -0.000001049 13 1 -0.000009162 -0.000002369 -0.000001246 14 6 0.000040734 -0.000020835 0.000010533 15 1 0.000001208 -0.000001248 0.000009121 16 1 0.000011707 0.000010840 -0.000007143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040741 RMS 0.000013945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050626 RMS 0.000009033 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.00D-06 DEPred=-9.90D-07 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.86D-03 DXNew= 8.4853D-01 2.9576D-02 Trust test= 1.01D+00 RLast= 9.86D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00144 0.00302 0.00661 0.01726 0.01853 Eigenvalues --- 0.03202 0.03202 0.03236 0.03584 0.04125 Eigenvalues --- 0.04659 0.05421 0.05451 0.09176 0.09227 Eigenvalues --- 0.12656 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16067 0.19866 0.21963 Eigenvalues --- 0.22000 0.22417 0.27892 0.31518 0.31559 Eigenvalues --- 0.35186 0.35251 0.35409 0.35443 0.36315 Eigenvalues --- 0.36402 0.36608 0.36812 0.36819 0.37694 Eigenvalues --- 0.62975 0.65383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.36998605D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88285 0.15126 -0.01088 -0.06392 0.04069 Iteration 1 RMS(Cart)= 0.00043912 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.00000 0.00002 -0.00001 0.00000 2.03491 R2 2.85022 0.00001 -0.00003 0.00007 0.00004 2.85026 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.05408 -0.00001 0.00001 -0.00004 -0.00003 2.05405 R5 2.05023 0.00001 0.00001 0.00001 0.00002 2.05025 R6 2.93081 -0.00005 -0.00004 -0.00014 -0.00018 2.93063 R7 2.03069 0.00000 0.00003 -0.00003 0.00000 2.03068 R8 2.02822 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.03490 0.00000 0.00002 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85022 0.00001 -0.00003 0.00007 0.00004 2.85026 R12 2.02822 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R13 2.03069 0.00000 0.00003 -0.00003 0.00000 2.03068 R14 2.05023 0.00001 0.00001 0.00001 0.00002 2.05025 R15 2.05408 -0.00001 0.00001 -0.00004 -0.00003 2.05405 A1 2.01277 -0.00001 0.00003 -0.00008 -0.00006 2.01271 A2 2.08919 0.00001 0.00002 0.00004 0.00006 2.08924 A3 2.18123 0.00000 -0.00005 0.00005 0.00000 2.18123 A4 1.90756 0.00000 0.00001 -0.00003 -0.00002 1.90755 A5 1.91951 0.00001 0.00003 0.00003 0.00006 1.91957 A6 1.95555 -0.00001 0.00002 -0.00010 -0.00008 1.95548 A7 1.87550 0.00000 0.00001 0.00004 0.00006 1.87556 A8 1.89182 -0.00001 -0.00008 0.00001 -0.00007 1.89175 A9 1.91195 0.00001 0.00001 0.00005 0.00005 1.91200 A10 2.12686 0.00001 0.00002 0.00001 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.08919 0.00001 0.00002 0.00004 0.00006 2.08924 A14 2.01277 -0.00001 0.00003 -0.00008 -0.00006 2.01271 A15 2.18123 0.00000 -0.00005 0.00005 0.00000 2.18123 A16 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A17 2.12686 0.00001 0.00002 0.00001 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95555 -0.00001 0.00002 -0.00010 -0.00008 1.95548 A20 1.91195 0.00001 0.00001 0.00005 0.00005 1.91200 A21 1.89182 -0.00001 -0.00008 0.00001 -0.00007 1.89175 A22 1.91951 0.00001 0.00003 0.00003 0.00006 1.91957 A23 1.90756 0.00000 0.00001 -0.00003 -0.00002 1.90755 A24 1.87550 0.00000 0.00001 0.00004 0.00006 1.87556 D1 -1.11753 0.00001 -0.00037 0.00013 -0.00024 -1.11777 D2 3.11064 0.00000 -0.00041 0.00007 -0.00033 3.11031 D3 0.97970 0.00000 -0.00044 0.00005 -0.00039 0.97931 D4 2.02337 0.00001 -0.00033 0.00000 -0.00033 2.02304 D5 -0.03164 0.00000 -0.00037 -0.00005 -0.00042 -0.03206 D6 -2.16258 -0.00001 -0.00041 -0.00007 -0.00048 -2.16306 D7 -3.13648 -0.00001 0.00000 -0.00021 -0.00022 -3.13670 D8 0.00180 0.00001 0.00015 0.00004 0.00019 0.00199 D9 0.00583 -0.00001 -0.00004 -0.00008 -0.00012 0.00571 D10 -3.13907 0.00001 0.00012 0.00017 0.00028 -3.13879 D11 1.12027 0.00001 0.00001 -0.00032 -0.00031 1.11996 D12 -1.01498 0.00000 -0.00004 -0.00033 -0.00037 -1.01535 D13 -3.05653 0.00000 -0.00002 -0.00041 -0.00042 -3.05695 D14 -3.05653 0.00000 -0.00002 -0.00041 -0.00042 -3.05695 D15 1.09140 0.00000 -0.00007 -0.00042 -0.00048 1.09092 D16 -0.95014 -0.00001 -0.00004 -0.00050 -0.00054 -0.95068 D17 -1.01498 0.00000 -0.00004 -0.00033 -0.00037 -1.01535 D18 3.13295 0.00000 -0.00009 -0.00034 -0.00043 3.13252 D19 1.09140 0.00000 -0.00007 -0.00042 -0.00048 1.09092 D20 0.00180 0.00001 0.00015 0.00004 0.00019 0.00199 D21 -3.13648 -0.00001 0.00000 -0.00021 -0.00022 -3.13670 D22 -3.13907 0.00001 0.00012 0.00017 0.00028 -3.13879 D23 0.00583 -0.00001 -0.00004 -0.00008 -0.00012 0.00571 D24 0.97970 0.00000 -0.00044 0.00005 -0.00039 0.97931 D25 3.11064 0.00000 -0.00041 0.00007 -0.00033 3.11031 D26 -1.11753 0.00001 -0.00037 0.00013 -0.00024 -1.11777 D27 -2.16258 -0.00001 -0.00041 -0.00007 -0.00048 -2.16306 D28 -0.03164 0.00000 -0.00037 -0.00005 -0.00042 -0.03206 D29 2.02337 0.00001 -0.00033 0.00000 -0.00033 2.02304 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-2.478768D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5509 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.323 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7015 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9754 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2954 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.98 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.045 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4583 -DE/DX = 0.0 ! ! A8 A(4,3,14) 108.3932 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.5467 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8602 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8401 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2994 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7015 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.323 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9754 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8402 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8602 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2994 -DE/DX = 0.0 ! ! A19 A(3,14,9) 112.045 -DE/DX = 0.0 ! ! A20 A(3,14,15) 109.5467 -DE/DX = 0.0 ! ! A21 A(3,14,16) 108.3932 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.98 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.2954 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4583 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -64.0298 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.2267 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 56.1329 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 115.9306 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -1.8128 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -123.9067 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -179.707 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 0.1032 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 0.3342 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -179.8556 -DE/DX = 0.0 ! ! D11 D(1,3,14,9) 64.1868 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -58.1541 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -175.1262 -DE/DX = 0.0 ! ! D14 D(4,3,14,9) -175.1262 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) 62.5329 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -54.4392 -DE/DX = 0.0 ! ! D17 D(5,3,14,9) -58.1541 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 179.5049 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 62.5329 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 0.1032 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -179.707 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) -179.8556 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) 0.3342 -DE/DX = 0.0 ! ! D24 D(10,9,14,3) 56.1329 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) 178.2267 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) -64.0298 -DE/DX = 0.0 ! ! D27 D(11,9,14,3) -123.9067 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) -1.8128 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) 115.9306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.506094 0.109381 0.288518 2 1 0 1.509837 0.214119 1.360231 3 6 0 0.736725 -1.074798 -0.241263 4 1 0 1.209250 -1.992131 0.100396 5 1 0 0.763618 -1.079215 -1.325854 6 6 0 2.147482 0.985590 -0.454350 7 1 0 2.162694 0.917048 -1.526646 8 1 0 2.682070 1.810236 -0.022926 9 6 0 -1.506043 0.110085 -0.288517 10 1 0 -1.509738 0.214836 -1.360229 11 6 0 -2.147024 0.986583 0.454361 12 1 0 -2.681228 1.811483 0.022948 13 1 0 -2.162268 0.918035 1.526657 14 6 0 -0.737225 -1.074458 0.241250 15 1 0 -0.764120 -1.078875 1.325842 16 1 0 -1.210176 -1.991568 -0.100419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.508270 2.196313 0.000000 4 H 2.130695 2.558334 1.086973 0.000000 5 H 2.137810 3.073208 1.084934 1.751055 0.000000 6 C 1.315665 2.072309 2.506161 3.170938 2.634012 7 H 2.092432 3.042103 2.766414 3.466936 2.445976 8 H 2.091130 2.415542 3.486468 4.079510 3.704998 9 C 3.066911 3.438710 2.536965 3.455920 2.764392 10 H 3.438710 4.064324 2.821673 3.794341 2.616084 11 C 3.760619 3.845768 3.612367 4.501400 3.988549 12 H 4.527841 4.680270 4.481387 5.441442 4.694930 13 H 3.955223 3.742666 3.937141 4.676582 4.548256 14 C 2.536965 2.821673 1.550918 2.156554 2.169877 15 H 2.764392 2.616084 2.169878 2.495984 3.060306 16 H 3.455920 3.794341 2.156554 2.427745 2.495984 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073290 1.824475 0.000000 9 C 3.760620 3.955223 4.527841 0.000000 10 H 3.845768 3.742666 4.680270 1.076825 0.000000 11 C 4.389595 4.743722 4.922028 1.315665 2.072309 12 H 4.922028 5.163801 5.363494 2.091130 2.415543 13 H 4.743722 5.294143 5.163801 2.092432 3.042103 14 C 3.612367 3.937142 4.481387 1.508270 2.196313 15 H 3.988549 4.548256 4.694930 2.137810 3.073208 16 H 4.501400 4.676582 5.441442 2.130695 2.558334 11 12 13 14 15 11 C 0.000000 12 H 1.073290 0.000000 13 H 1.074592 1.824475 0.000000 14 C 2.506160 3.486468 2.766414 0.000000 15 H 2.634012 3.704998 2.445976 1.084934 0.000000 16 H 3.170938 4.079510 3.466936 1.086973 1.751055 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 1.460140 -0.109771 -0.468484 2 1 0 1.334261 -0.214515 -1.532785 3 6 0 0.760737 1.074590 0.150387 4 1 0 1.188700 1.991812 -0.245925 5 1 0 0.918560 1.079008 1.223771 6 6 0 2.186434 -0.986124 0.191421 7 1 0 2.331190 -0.917579 1.254010 8 1 0 2.664752 -1.810897 -0.301441 9 6 0 -1.460140 -0.109771 0.468484 10 1 0 -1.334262 -0.214515 1.532785 11 6 0 -2.186434 -0.986124 -0.191421 12 1 0 -2.664752 -1.810897 0.301441 13 1 0 -2.331190 -0.917579 -1.254010 14 6 0 -0.760737 1.074591 -0.150387 15 1 0 -0.918560 1.079008 -1.223771 16 1 0 -1.188700 1.991812 0.245925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7438374 2.1867265 1.7839373 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97730 -0.86488 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64667 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59896 -0.55354 -0.52380 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46624 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19006 0.19672 0.28444 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35713 0.36478 0.37663 Alpha virt. eigenvalues -- 0.38333 0.38903 0.44014 0.50066 0.52806 Alpha virt. eigenvalues -- 0.59282 0.61878 0.84680 0.90492 0.93238 Alpha virt. eigenvalues -- 0.94763 0.94781 1.01700 1.02384 1.05187 Alpha virt. eigenvalues -- 1.08798 1.09193 1.12178 1.12276 1.14994 Alpha virt. eigenvalues -- 1.19763 1.23009 1.27927 1.30673 1.34603 Alpha virt. eigenvalues -- 1.35056 1.37256 1.40326 1.40426 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48696 1.62139 1.62822 1.65842 Alpha virt. eigenvalues -- 1.72960 1.76964 1.97842 2.18680 2.25567 Alpha virt. eigenvalues -- 2.49048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266745 0.398151 0.267088 -0.048812 -0.050538 0.549001 2 H 0.398151 0.461030 -0.041254 -0.000156 0.002268 -0.040213 3 C 0.267088 -0.041254 5.458556 0.387696 0.391215 -0.078352 4 H -0.048812 -0.000156 0.387696 0.503816 -0.023230 0.000535 5 H -0.050538 0.002268 0.391215 -0.023230 0.501023 0.001953 6 C 0.549001 -0.040213 -0.078352 0.000535 0.001953 5.187660 7 H -0.055071 0.002328 -0.001964 0.000080 0.002359 0.399976 8 H -0.051141 -0.002165 0.002630 -0.000064 0.000056 0.396372 9 C 0.001766 0.000185 -0.090278 0.003920 -0.001259 0.000696 10 H 0.000185 0.000019 -0.000404 -0.000024 0.001945 0.000059 11 C 0.000696 0.000059 0.000847 -0.000049 0.000081 -0.000064 12 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 C -0.090278 -0.000404 0.248452 -0.045008 -0.041198 0.000847 15 H -0.001259 0.001945 -0.041198 -0.001291 0.002908 0.000081 16 H 0.003920 -0.000024 -0.045008 -0.001408 -0.001291 -0.000049 7 8 9 10 11 12 1 C -0.055071 -0.051141 0.001766 0.000185 0.000696 0.000006 2 H 0.002328 -0.002165 0.000185 0.000019 0.000059 0.000001 3 C -0.001964 0.002630 -0.090278 -0.000404 0.000847 -0.000071 4 H 0.000080 -0.000064 0.003920 -0.000024 -0.000049 0.000001 5 H 0.002359 0.000056 -0.001259 0.001945 0.000081 0.000001 6 C 0.399976 0.396372 0.000696 0.000059 -0.000064 0.000004 7 H 0.472006 -0.021817 0.000027 0.000028 0.000000 0.000000 8 H -0.021817 0.467182 0.000006 0.000001 0.000004 0.000000 9 C 0.000027 0.000006 5.266745 0.398151 0.549001 -0.051141 10 H 0.000028 0.000001 0.398151 0.461030 -0.040213 -0.002165 11 C 0.000000 0.000004 0.549001 -0.040213 5.187660 0.396372 12 H 0.000000 0.000000 -0.051141 -0.002165 0.396372 0.467182 13 H 0.000000 0.000000 -0.055071 0.002328 0.399976 -0.021817 14 C 0.000001 -0.000071 0.267088 -0.041254 -0.078352 0.002630 15 H 0.000004 0.000001 -0.050538 0.002268 0.001953 0.000056 16 H 0.000000 0.000001 -0.048812 -0.000156 0.000535 -0.000064 13 14 15 16 1 C 0.000027 -0.090278 -0.001259 0.003920 2 H 0.000028 -0.000404 0.001945 -0.000024 3 C 0.000001 0.248452 -0.041198 -0.045008 4 H 0.000000 -0.045008 -0.001291 -0.001408 5 H 0.000004 -0.041198 0.002908 -0.001291 6 C 0.000000 0.000847 0.000081 -0.000049 7 H 0.000000 0.000001 0.000004 0.000000 8 H 0.000000 -0.000071 0.000001 0.000001 9 C -0.055071 0.267088 -0.050538 -0.048812 10 H 0.002328 -0.041254 0.002268 -0.000156 11 C 0.399976 -0.078352 0.001953 0.000535 12 H -0.021817 0.002630 0.000056 -0.000064 13 H 0.472006 -0.001964 0.002359 0.000080 14 C -0.001964 5.458556 0.391215 0.387696 15 H 0.002359 0.391215 0.501023 -0.023230 16 H 0.000080 0.387696 -0.023230 0.503816 Mulliken charges: 1 1 C -0.190485 2 H 0.218201 3 C -0.457956 4 H 0.223995 5 H 0.213704 6 C -0.418507 7 H 0.202042 8 H 0.209005 9 C -0.190485 10 H 0.218201 11 C -0.418507 12 H 0.209005 13 H 0.202042 14 C -0.457956 15 H 0.213704 16 H 0.223995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027717 3 C -0.020257 6 C -0.007460 9 C 0.027717 11 C -0.007460 14 C -0.020257 Electronic spatial extent (au): = 735.8109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3800 Z= 0.0000 Tot= 0.3800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7373 YY= -38.3891 ZZ= -36.3674 XY= 0.0000 XZ= 0.6165 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9061 YY= 0.4422 ZZ= 2.4639 XY= 0.0000 XZ= 0.6165 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2360 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2158 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8691 YYZ= 0.0000 XYZ= 0.3073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1704 YYYY= -250.3186 ZZZZ= -92.9509 XXXY= 0.0000 XXXZ= 8.4136 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2416 ZZZY= 0.0000 XXYY= -136.6561 XXZZ= -121.0173 YYZZ= -59.6777 XXYZ= 0.0000 YYXZ= -3.8667 ZZXY= 0.0000 N-N= 2.187362338004D+02 E-N=-9.757233744954D+02 KE= 2.312791352515D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|HS3911|12-Mar-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.506 0942843,0.1093814726,0.2885184958|H,1.5098369436,0.2141190058,1.360231 1758|C,0.736725325,-1.0747980168,-0.2412626828|H,1.209249802,-1.992130 9148,0.1003964096|H,0.7636179699,-1.0792150794,-1.3258541594|C,2.14748 23016,0.9855900876,-0.4543496713|H,2.162694269,0.9170477547,-1.5266459 127|H,2.6820698474,1.8102364343,-0.0229263402|C,-1.5060433518,0.110084 7917,-0.2885170863|H,-1.5097375225,0.2148363791,-1.3602285656|C,-2.147 0238735,0.9865828637,0.4543612942|H,-2.6812282594,1.8114825024,0.02294 75954|H,-2.1622676608,0.9180350769,1.5266567301|C,-0.7372248596,-1.074 4583372,0.2412503477|H,-0.7641195941,-1.0788754931,1.325841787|H,-1.21 01756209,-1.9915675276,-0.1004194172||Version=EM64W-G09RevD.01|State=1 -A|HF=-231.691667|RMSD=4.350e-009|RMSF=1.395e-005|Dipole=-0.0000349,-0 .1495147,-0.0000009|Quadrupole=-2.2122384,0.3287397,1.8834987,0.000590 5,0.0342016,-0.0000169|PG=C01 [X(C6H10)]||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 14:40:59 2014.