Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI.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 -0.52801 -0.55986 1.02192 C 0.52801 0.55986 1.02192 H 1.20641 0.41612 0.18551 H -1.13179 -0.45203 1.92016 H -1.20641 -0.41612 0.18551 H 1.13179 0.45203 1.92016 C 0.00329 1.98071 0.99859 H 0.77289 2.73277 1.04685 C -0.00329 -1.98071 0.99859 H -0.77289 -2.73277 1.04685 C 1.25532 -2.36151 0.94971 H 2.06685 -1.66434 0.88321 H 1.52205 -3.40136 0.95833 C -1.25532 2.36151 0.94971 H -1.52205 3.40136 0.95833 H -2.06685 1.66434 0.88321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5391 estimate D2E/DX2 ! ! R2 R(1,4) 1.0877 estimate D2E/DX2 ! ! R3 R(1,5) 1.0865 estimate D2E/DX2 ! ! R4 R(1,9) 1.5148 estimate D2E/DX2 ! ! R5 R(2,3) 1.0865 estimate D2E/DX2 ! ! R6 R(2,6) 1.0877 estimate D2E/DX2 ! ! R7 R(2,7) 1.5148 estimate D2E/DX2 ! ! R8 R(7,8) 1.0771 estimate D2E/DX2 ! ! R9 R(7,14) 1.3159 estimate D2E/DX2 ! ! R10 R(9,10) 1.0771 estimate D2E/DX2 ! ! R11 R(9,11) 1.3159 estimate D2E/DX2 ! ! R12 R(11,12) 1.0719 estimate D2E/DX2 ! ! R13 R(11,13) 1.0736 estimate D2E/DX2 ! ! R14 R(14,15) 1.0736 estimate D2E/DX2 ! ! R15 R(14,16) 1.0719 estimate D2E/DX2 ! ! A1 A(2,1,4) 107.9834 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.3996 estimate D2E/DX2 ! ! A3 A(2,1,9) 116.4042 estimate D2E/DX2 ! ! A4 A(4,1,5) 106.0235 estimate D2E/DX2 ! ! A5 A(4,1,9) 107.3371 estimate D2E/DX2 ! ! A6 A(5,1,9) 109.1794 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.3996 estimate D2E/DX2 ! ! A8 A(1,2,6) 107.9834 estimate D2E/DX2 ! ! A9 A(1,2,7) 116.4042 estimate D2E/DX2 ! ! A10 A(3,2,6) 106.0235 estimate D2E/DX2 ! ! A11 A(3,2,7) 109.1794 estimate D2E/DX2 ! ! A12 A(6,2,7) 107.3371 estimate D2E/DX2 ! ! A13 A(2,7,8) 113.9985 estimate D2E/DX2 ! ! A14 A(2,7,14) 127.1088 estimate D2E/DX2 ! ! A15 A(8,7,14) 118.8821 estimate D2E/DX2 ! ! A16 A(1,9,10) 113.9985 estimate D2E/DX2 ! ! A17 A(1,9,11) 127.1088 estimate D2E/DX2 ! ! A18 A(10,9,11) 118.8821 estimate D2E/DX2 ! ! A19 A(9,11,12) 122.5626 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.1751 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.2548 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.1751 estimate D2E/DX2 ! ! A23 A(7,14,16) 122.5626 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2548 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 174.4445 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 59.4845 estimate D2E/DX2 ! ! D3 D(4,1,2,7) -61.2427 estimate D2E/DX2 ! ! D4 D(5,1,2,3) -70.5955 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 174.4445 estimate D2E/DX2 ! ! D6 D(5,1,2,7) 53.7172 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 53.7172 estimate D2E/DX2 ! ! D8 D(9,1,2,6) -61.2427 estimate D2E/DX2 ! ! D9 D(9,1,2,7) 178.03 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 177.2336 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -1.5644 estimate D2E/DX2 ! ! D12 D(4,1,9,10) 56.1625 estimate D2E/DX2 ! ! D13 D(4,1,9,11) -122.6355 estimate D2E/DX2 ! ! D14 D(5,1,9,10) -58.341 estimate D2E/DX2 ! ! D15 D(5,1,9,11) 122.861 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 177.2336 estimate D2E/DX2 ! ! D17 D(1,2,7,14) -1.5644 estimate D2E/DX2 ! ! D18 D(3,2,7,8) -58.341 estimate D2E/DX2 ! ! D19 D(3,2,7,14) 122.861 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 56.1625 estimate D2E/DX2 ! ! D21 D(6,2,7,14) -122.6355 estimate D2E/DX2 ! ! D22 D(2,7,14,15) 178.6773 estimate D2E/DX2 ! ! D23 D(2,7,14,16) -2.3561 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -0.0685 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 178.898 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -2.3561 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 178.6773 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 178.898 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.0685 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 -0.528014 -0.559863 1.021918 2 6 0 0.528014 0.559863 1.021918 3 1 0 1.206413 0.416118 0.185514 4 1 0 -1.131786 -0.452030 1.920161 5 1 0 -1.206413 -0.416118 0.185514 6 1 0 1.131786 0.452030 1.920161 7 6 0 0.003292 1.980707 0.998594 8 1 0 0.772887 2.732768 1.046849 9 6 0 -0.003292 -1.980707 0.998594 10 1 0 -0.772887 -2.732768 1.046849 11 6 0 1.255321 -2.361507 0.949706 12 1 0 2.066848 -1.664344 0.883214 13 1 0 1.522053 -3.401363 0.958326 14 6 0 -1.255321 2.361507 0.949706 15 1 0 -1.522053 3.401363 0.958326 16 1 0 -2.066848 1.664344 0.883214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539150 0.000000 3 H 2.158784 1.086490 0.000000 4 H 1.087662 2.141426 3.038068 0.000000 5 H 1.086490 2.158784 2.552321 1.736623 0.000000 6 H 2.141426 1.087662 1.736623 2.437434 3.038068 7 C 2.595636 1.514818 2.134605 2.838291 2.805219 8 H 3.540393 2.186802 2.509325 3.812269 3.817723 9 C 1.514818 2.595636 2.805219 2.111785 2.134605 10 H 2.186802 3.540393 3.817723 2.468451 2.509325 11 C 2.536024 3.011410 2.881246 3.207205 3.229344 12 H 2.823548 2.708200 2.357001 3.574384 3.571987 13 H 3.504417 4.084540 3.907688 4.082469 4.117458 14 C 3.011410 2.536024 3.229344 2.978764 2.881246 15 H 4.084540 3.504417 4.117458 3.990748 3.907688 16 H 2.708200 2.823548 3.571987 2.535476 2.357001 6 7 8 9 10 6 H 0.000000 7 C 2.111785 0.000000 8 H 2.468451 1.077126 0.000000 9 C 2.838291 3.961419 4.777199 0.000000 10 H 3.812269 4.777199 5.679921 1.077126 0.000000 11 C 2.978764 4.519379 5.117990 1.315867 2.064194 12 H 2.535476 4.190223 4.586470 2.097350 3.038486 13 H 3.990748 5.592399 6.180344 2.084842 2.391988 14 C 3.207205 1.315867 2.064194 4.519379 5.117990 15 H 4.082469 2.084842 2.391988 5.592399 6.180344 16 H 3.574384 2.097350 3.038486 4.190223 4.586470 11 12 13 14 15 11 C 0.000000 12 H 1.071929 0.000000 13 H 1.073556 1.821998 0.000000 14 C 5.348848 5.220029 6.397230 0.000000 15 H 6.397230 6.208642 7.452762 1.073556 0.000000 16 H 5.220029 5.307316 6.208642 1.071929 1.821998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689272 -0.342271 0.029945 2 6 0 0.689272 0.342271 0.029945 3 1 0 1.275862 -0.027593 -0.806459 4 1 0 -1.218298 -0.031949 0.928189 5 1 0 -1.275862 0.027593 -0.806459 6 1 0 1.218298 0.031949 0.928189 7 6 0 0.689272 1.856910 0.006621 8 1 0 1.671748 2.295786 0.054876 9 6 0 -0.689272 -1.856910 0.006621 10 1 0 -1.671748 -2.295786 0.054876 11 6 0 0.359479 -2.650155 -0.042267 12 1 0 1.362272 -2.277304 -0.108759 13 1 0 0.249453 -3.718022 -0.033646 14 6 0 -0.359479 2.650155 -0.042267 15 1 0 -0.249453 3.718022 -0.033646 16 1 0 -1.362272 2.277304 -0.108759 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4430685 1.6468613 1.4659351 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4738472474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.04D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688338354 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17530 -11.17521 -11.16938 -11.16914 -11.15633 Alpha occ. eigenvalues -- -11.15631 -1.09964 -1.05119 -0.97197 -0.88845 Alpha occ. eigenvalues -- -0.76729 -0.72476 -0.66136 -0.63003 -0.62459 Alpha occ. eigenvalues -- -0.58069 -0.57510 -0.51172 -0.49971 -0.48410 Alpha occ. eigenvalues -- -0.45925 -0.36618 -0.35912 Alpha virt. eigenvalues -- 0.19356 0.19595 0.27505 0.28689 0.30743 Alpha virt. eigenvalues -- 0.32111 0.33040 0.35459 0.36221 0.38480 Alpha virt. eigenvalues -- 0.38797 0.40748 0.40781 0.52400 0.52563 Alpha virt. eigenvalues -- 0.58648 0.63695 0.89000 0.89063 0.92577 Alpha virt. eigenvalues -- 0.94871 0.98540 0.99460 1.06194 1.08483 Alpha virt. eigenvalues -- 1.08831 1.09208 1.11309 1.12472 1.12919 Alpha virt. eigenvalues -- 1.19977 1.27096 1.27252 1.32907 1.34251 Alpha virt. eigenvalues -- 1.35817 1.39610 1.39810 1.43118 1.45118 Alpha virt. eigenvalues -- 1.48588 1.50356 1.50547 1.63704 1.64881 Alpha virt. eigenvalues -- 1.73239 1.75591 2.00406 2.03058 2.21045 Alpha virt. eigenvalues -- 2.70717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.425988 0.254883 -0.043551 0.383891 0.383036 -0.045937 2 C 0.254883 5.425988 0.383036 -0.045937 -0.043551 0.383891 3 H -0.043551 0.383036 0.509710 0.003504 -0.002562 -0.030591 4 H 0.383891 -0.045937 0.003504 0.514703 -0.030591 -0.003735 5 H 0.383036 -0.043551 -0.002562 -0.030591 0.509710 0.003504 6 H -0.045937 0.383891 -0.030591 -0.003735 0.003504 0.514703 7 C -0.063617 0.279103 -0.046109 0.000139 -0.000464 -0.050380 8 H 0.002214 -0.042409 -0.000519 -0.000015 0.000004 -0.000910 9 C 0.279103 -0.063617 -0.000464 -0.050380 -0.046109 0.000139 10 H -0.042409 0.002214 0.000004 -0.000910 -0.000519 -0.000015 11 C -0.070688 -0.004494 0.000748 0.000999 0.000904 0.001132 12 H -0.002884 0.000880 0.000811 0.000051 0.000058 0.000242 13 H 0.002524 0.000045 -0.000018 -0.000053 -0.000049 -0.000017 14 C -0.004494 -0.070688 0.000904 0.001132 0.000748 0.000999 15 H 0.000045 0.002524 -0.000049 -0.000017 -0.000018 -0.000053 16 H 0.000880 -0.002884 0.000058 0.000242 0.000811 0.000051 7 8 9 10 11 12 1 C -0.063617 0.002214 0.279103 -0.042409 -0.070688 -0.002884 2 C 0.279103 -0.042409 -0.063617 0.002214 -0.004494 0.000880 3 H -0.046109 -0.000519 -0.000464 0.000004 0.000748 0.000811 4 H 0.000139 -0.000015 -0.050380 -0.000910 0.000999 0.000051 5 H -0.000464 0.000004 -0.046109 -0.000519 0.000904 0.000058 6 H -0.050380 -0.000910 0.000139 -0.000015 0.001132 0.000242 7 C 5.229596 0.404125 0.002782 -0.000033 0.000014 0.000012 8 H 0.404125 0.461509 -0.000033 0.000000 0.000002 0.000003 9 C 0.002782 -0.000033 5.229596 0.404125 0.546154 -0.051855 10 H -0.000033 0.000000 0.404125 0.461509 -0.044454 0.002264 11 C 0.000014 0.000002 0.546154 -0.044454 5.208120 0.399268 12 H 0.000012 0.000003 -0.051855 0.002264 0.399268 0.465412 13 H 0.000000 0.000000 -0.051281 -0.002671 0.397298 -0.021884 14 C 0.546154 -0.044454 0.000014 0.000002 -0.000005 -0.000001 15 H -0.051281 -0.002671 0.000000 0.000000 0.000000 0.000000 16 H -0.051855 0.002264 0.000012 0.000003 -0.000001 0.000000 13 14 15 16 1 C 0.002524 -0.004494 0.000045 0.000880 2 C 0.000045 -0.070688 0.002524 -0.002884 3 H -0.000018 0.000904 -0.000049 0.000058 4 H -0.000053 0.001132 -0.000017 0.000242 5 H -0.000049 0.000748 -0.000018 0.000811 6 H -0.000017 0.000999 -0.000053 0.000051 7 C 0.000000 0.546154 -0.051281 -0.051855 8 H 0.000000 -0.044454 -0.002671 0.002264 9 C -0.051281 0.000014 0.000000 0.000012 10 H -0.002671 0.000002 0.000000 0.000003 11 C 0.397298 -0.000005 0.000000 -0.000001 12 H -0.021884 -0.000001 0.000000 0.000000 13 H 0.464518 0.000000 0.000000 0.000000 14 C 0.000000 5.208120 0.397298 0.399268 15 H 0.000000 0.397298 0.464518 -0.021884 16 H 0.000000 0.399268 -0.021884 0.465412 Mulliken charges: 1 1 C -0.458983 2 C -0.458983 3 H 0.225089 4 H 0.226978 5 H 0.225089 6 H 0.226978 7 C -0.198185 8 H 0.220888 9 C -0.198185 10 H 0.220888 11 C -0.434997 12 H 0.207621 13 H 0.211589 14 C -0.434997 15 H 0.211589 16 H 0.207621 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006916 2 C -0.006916 7 C 0.022703 9 C 0.022703 11 C -0.015787 14 C -0.015787 Electronic spatial extent (au): = 827.0348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0537 Tot= 0.0537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9541 YY= -38.1984 ZZ= -42.4441 XY= 0.3702 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9114 YY= 0.6672 ZZ= -3.5786 XY= 0.3702 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.5287 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1191 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0169 XYZ= 0.9481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.1882 YYYY= -849.4836 ZZZZ= -57.0649 XXXY= -11.6141 XXXZ= 0.0000 YYYX= -14.3921 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -170.6737 XXZZ= -37.8993 YYZZ= -187.1220 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.3108 N-N= 2.164738472474D+02 E-N=-9.710688379549D+02 KE= 2.312581368959D+02 Symmetry A KE= 1.169418353792D+02 Symmetry B KE= 1.143163015167D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006005436 0.005776640 0.002046431 2 6 0.006005436 -0.005776640 0.002046431 3 1 -0.000897160 0.001623023 -0.001336885 4 1 -0.001011672 0.000159300 -0.000301677 5 1 0.000897160 -0.001623023 -0.001336885 6 1 0.001011672 -0.000159300 -0.000301677 7 6 -0.001173994 -0.002391777 0.000241379 8 1 -0.000086937 -0.000532534 0.000128169 9 6 0.001173994 0.002391777 0.000241379 10 1 0.000086937 0.000532534 0.000128169 11 6 -0.000131545 0.000107096 -0.001765950 12 1 0.000898263 0.000018738 0.001310822 13 1 0.000235737 0.000273173 -0.000322290 14 6 0.000131545 -0.000107096 -0.001765950 15 1 -0.000235737 -0.000273173 -0.000322290 16 1 -0.000898263 -0.000018738 0.001310822 ------------------------------------------------------------------- Cartesian Forces: Max 0.006005436 RMS 0.001972314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007435064 RMS 0.001739518 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 --- 0.00248 0.00570 0.00570 0.01677 0.01677 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03624 Eigenvalues --- 0.03624 0.05282 0.05282 0.09943 0.09943 Eigenvalues --- 0.13229 0.13229 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28594 0.30871 0.30871 Eigenvalues --- 0.35084 0.35084 0.35221 0.35221 0.36344 Eigenvalues --- 0.36344 0.36784 0.36784 0.36987 0.36987 Eigenvalues --- 0.62972 0.62972 RFO step: Lambda=-1.71413118D-03 EMin= 2.48073452D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06838974 RMS(Int)= 0.00136133 Iteration 2 RMS(Cart)= 0.00196001 RMS(Int)= 0.00021181 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00021180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021180 ClnCor: largest displacement from symmetrization is 4.93D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90857 -0.00291 0.00000 -0.01011 -0.01011 2.89846 R2 2.05538 0.00033 0.00000 0.00093 0.00093 2.05631 R3 2.05317 0.00025 0.00000 0.00072 0.00072 2.05389 R4 2.86259 -0.00233 0.00000 -0.00750 -0.00750 2.85510 R5 2.05317 0.00025 0.00000 0.00072 0.00072 2.05389 R6 2.05538 0.00033 0.00000 0.00093 0.00093 2.05631 R7 2.86259 -0.00233 0.00000 -0.00750 -0.00750 2.85510 R8 2.03547 -0.00043 0.00000 -0.00117 -0.00117 2.03430 R9 2.48663 0.00087 0.00000 0.00138 0.00138 2.48801 R10 2.03547 -0.00043 0.00000 -0.00117 -0.00117 2.03430 R11 2.48663 0.00087 0.00000 0.00138 0.00138 2.48801 R12 2.02565 0.00061 0.00000 0.00164 0.00164 2.02730 R13 2.02873 -0.00021 0.00000 -0.00056 -0.00056 2.02816 R14 2.02873 -0.00021 0.00000 -0.00056 -0.00056 2.02816 R15 2.02565 0.00061 0.00000 0.00164 0.00164 2.02730 A1 1.88467 0.00269 0.00000 0.02382 0.02400 1.90866 A2 1.90938 0.00245 0.00000 0.00263 0.00183 1.91122 A3 2.03164 -0.00744 0.00000 -0.03753 -0.03776 1.99388 A4 1.85046 -0.00078 0.00000 0.01046 0.01039 1.86084 A5 1.87339 0.00249 0.00000 0.01887 0.01925 1.89263 A6 1.90554 0.00111 0.00000 -0.01313 -0.01364 1.89190 A7 1.90938 0.00245 0.00000 0.00263 0.00183 1.91122 A8 1.88467 0.00269 0.00000 0.02382 0.02400 1.90866 A9 2.03164 -0.00744 0.00000 -0.03753 -0.03776 1.99388 A10 1.85046 -0.00078 0.00000 0.01046 0.01039 1.86084 A11 1.90554 0.00111 0.00000 -0.01313 -0.01364 1.89190 A12 1.87339 0.00249 0.00000 0.01887 0.01925 1.89263 A13 1.98965 -0.00002 0.00000 -0.00054 -0.00057 1.98908 A14 2.21847 -0.00060 0.00000 -0.00263 -0.00266 2.21580 A15 2.07488 0.00062 0.00000 0.00344 0.00341 2.07829 A16 1.98965 -0.00002 0.00000 -0.00054 -0.00057 1.98908 A17 2.21847 -0.00060 0.00000 -0.00263 -0.00266 2.21580 A18 2.07488 0.00062 0.00000 0.00344 0.00341 2.07829 A19 2.13912 0.00056 0.00000 0.00355 0.00345 2.14257 A20 2.11490 0.00004 0.00000 0.00037 0.00028 2.11518 A21 2.02903 -0.00059 0.00000 -0.00353 -0.00363 2.02540 A22 2.11490 0.00004 0.00000 0.00037 0.00028 2.11518 A23 2.13912 0.00056 0.00000 0.00355 0.00345 2.14257 A24 2.02903 -0.00059 0.00000 -0.00353 -0.00363 2.02540 D1 3.04463 0.00116 0.00000 0.10217 0.10205 -3.13651 D2 1.03820 -0.00065 0.00000 0.07558 0.07535 1.11355 D3 -1.06889 -0.00097 0.00000 0.05788 0.05789 -1.01100 D4 -1.23212 0.00297 0.00000 0.12876 0.12875 -1.10338 D5 3.04463 0.00116 0.00000 0.10217 0.10205 -3.13651 D6 0.93754 0.00084 0.00000 0.08447 0.08459 1.02213 D7 0.93754 0.00084 0.00000 0.08447 0.08459 1.02213 D8 -1.06889 -0.00097 0.00000 0.05788 0.05789 -1.01100 D9 3.10721 -0.00129 0.00000 0.04018 0.04043 -3.13555 D10 3.09331 0.00094 0.00000 0.04790 0.04762 3.14093 D11 -0.02730 0.00064 0.00000 0.03219 0.03193 0.00463 D12 0.98022 0.00046 0.00000 0.02738 0.02737 1.00759 D13 -2.14039 0.00017 0.00000 0.01168 0.01168 -2.12871 D14 -1.01824 -0.00049 0.00000 0.01181 0.01208 -1.00617 D15 2.14433 -0.00078 0.00000 -0.00389 -0.00362 2.14071 D16 3.09331 0.00094 0.00000 0.04790 0.04762 3.14093 D17 -0.02730 0.00064 0.00000 0.03219 0.03193 0.00463 D18 -1.01824 -0.00049 0.00000 0.01181 0.01208 -1.00617 D19 2.14433 -0.00078 0.00000 -0.00389 -0.00362 2.14071 D20 0.98022 0.00046 0.00000 0.02738 0.02737 1.00759 D21 -2.14039 0.00017 0.00000 0.01168 0.01168 -2.12871 D22 3.11851 0.00041 0.00000 0.01592 0.01593 3.13444 D23 -0.04112 0.00131 0.00000 0.04256 0.04256 0.00144 D24 -0.00120 0.00011 0.00000 -0.00042 -0.00043 -0.00163 D25 3.12236 0.00101 0.00000 0.02621 0.02620 -3.13462 D26 -0.04112 0.00131 0.00000 0.04256 0.04256 0.00144 D27 3.11851 0.00041 0.00000 0.01592 0.01593 3.13444 D28 3.12236 0.00101 0.00000 0.02621 0.02620 -3.13462 D29 -0.00120 0.00011 0.00000 -0.00042 -0.00043 -0.00163 Item Value Threshold Converged? Maximum Force 0.007435 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.233261 0.001800 NO RMS Displacement 0.068269 0.001200 NO Predicted change in Energy=-9.208615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544433 -0.540117 0.987956 2 6 0 0.544433 0.540117 0.987956 3 1 0 1.180231 0.414493 0.115451 4 1 0 -1.182590 -0.409003 1.859532 5 1 0 -1.180231 -0.414493 0.115451 6 1 0 1.182590 0.409003 1.859532 7 6 0 0.014557 1.954997 0.992119 8 1 0 0.782416 2.709488 0.992753 9 6 0 -0.014557 -1.954997 0.992119 10 1 0 -0.782416 -2.709488 0.992753 11 6 0 1.248287 -2.327269 1.000471 12 1 0 2.060183 -1.626066 1.006651 13 1 0 1.521794 -3.365053 1.009350 14 6 0 -1.248287 2.327269 1.000471 15 1 0 -1.521794 3.365053 1.009350 16 1 0 -2.060183 1.626066 1.006651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533798 0.000000 3 H 2.155693 1.086870 0.000000 4 H 1.088155 2.154781 3.050064 0.000000 5 H 1.086870 2.155693 2.501799 1.744092 0.000000 6 H 2.154781 1.088155 1.744092 2.502640 3.050064 7 C 2.556968 1.510851 2.121438 2.788201 2.794736 8 H 3.510055 2.182390 2.488959 3.786495 3.792216 9 C 1.510851 2.556968 2.794736 2.122924 2.121438 10 H 2.182390 3.510055 3.792216 2.490718 2.488959 11 C 2.531386 2.952537 2.881866 3.213548 3.215537 12 H 2.821996 2.643899 2.394250 3.567103 3.572455 13 H 3.500002 4.025674 3.898806 4.095697 4.099488 14 C 2.952537 2.531386 3.215537 2.868709 2.881866 15 H 4.025674 3.500002 4.099488 3.883474 3.898806 16 H 2.643899 2.821996 3.572455 2.374676 2.394250 6 7 8 9 10 6 H 0.000000 7 C 2.122924 0.000000 8 H 2.490718 1.076506 0.000000 9 C 2.788201 3.910103 4.732081 0.000000 10 H 3.786495 4.732081 5.640390 1.076506 0.000000 11 C 2.868709 4.456453 5.058262 1.316598 2.066375 12 H 2.374676 4.124175 4.519946 2.100703 3.042099 13 H 3.883474 5.529467 6.119396 2.085408 2.395710 14 C 3.213548 1.316598 2.066375 4.456453 5.058262 15 H 4.095697 2.085408 2.395710 5.529467 6.119396 16 H 3.567103 2.100703 3.042099 4.124175 4.519946 11 12 13 14 15 11 C 0.000000 12 H 1.072799 0.000000 13 H 1.073257 1.820424 0.000000 14 C 5.281819 5.155083 6.330558 0.000000 15 H 6.330558 6.143439 7.386322 1.073257 0.000000 16 H 5.155083 5.249170 6.143439 1.072799 1.820424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699279 -0.314869 -0.006262 2 6 0 0.699279 0.314869 -0.006262 3 1 0 1.250634 -0.025760 -0.878767 4 1 0 -1.250918 0.031728 0.865315 5 1 0 -1.250634 0.025760 -0.878767 6 1 0 1.250918 -0.031728 0.865315 7 6 0 0.699279 1.825715 -0.002099 8 1 0 1.682977 2.262982 -0.001464 9 6 0 -0.699279 -1.825715 -0.002099 10 1 0 -1.682977 -2.262982 -0.001464 11 6 0 0.352790 -2.617239 0.006253 12 1 0 1.359039 -2.245319 0.012433 13 1 0 0.244958 -3.685029 0.015132 14 6 0 -0.352790 2.617239 0.006253 15 1 0 -0.244958 3.685029 0.015132 16 1 0 -1.359039 2.245319 0.012433 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3098077 1.6936008 1.4998504 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6374979624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002671 Ang= 0.31 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688978059 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868380 -0.000241450 0.000445090 2 6 -0.000868380 0.000241450 0.000445090 3 1 -0.000406932 -0.000288718 -0.000017564 4 1 0.000891117 -0.000195703 -0.000659294 5 1 0.000406932 0.000288718 -0.000017564 6 1 -0.000891117 0.000195703 -0.000659294 7 6 0.000524817 0.001524860 0.000439472 8 1 -0.000465913 0.000834228 -0.000214662 9 6 -0.000524817 -0.001524860 0.000439472 10 1 0.000465913 -0.000834228 -0.000214662 11 6 -0.000271966 -0.000150090 0.000582152 12 1 -0.000033516 -0.000547693 -0.000295663 13 1 0.000045446 -0.000056098 -0.000279532 14 6 0.000271966 0.000150090 0.000582152 15 1 -0.000045446 0.000056098 -0.000279532 16 1 0.000033516 0.000547693 -0.000295663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524860 RMS 0.000547225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003546713 RMS 0.000981537 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 Update second derivatives using D2CorX and points 1 2 DE= -6.40D-04 DEPred=-9.21D-04 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-01 DXNew= 5.0454D-01 8.7747D-01 Trust test= 6.95D-01 RLast= 2.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00570 0.00573 0.01651 0.01679 Eigenvalues --- 0.03118 0.03202 0.03202 0.03264 0.03645 Eigenvalues --- 0.03858 0.05290 0.05302 0.09621 0.09647 Eigenvalues --- 0.12998 0.13018 0.15871 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.21832 0.21974 Eigenvalues --- 0.22000 0.26125 0.28686 0.30871 0.33885 Eigenvalues --- 0.35084 0.35213 0.35221 0.36022 0.36344 Eigenvalues --- 0.36511 0.36784 0.36792 0.36987 0.37346 Eigenvalues --- 0.62954 0.62972 RFO step: Lambda=-1.20239544D-04 EMin= 2.71787986D-03 Quartic linear search produced a step of -0.20993. Iteration 1 RMS(Cart)= 0.01499718 RMS(Int)= 0.00006068 Iteration 2 RMS(Cart)= 0.00007094 RMS(Int)= 0.00004625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004625 ClnCor: largest displacement from symmetrization is 2.11D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89846 0.00099 0.00212 0.00011 0.00224 2.90069 R2 2.05631 -0.00107 -0.00020 -0.00217 -0.00237 2.05395 R3 2.05389 -0.00019 -0.00015 -0.00024 -0.00039 2.05349 R4 2.85510 0.00280 0.00157 0.00523 0.00680 2.86190 R5 2.05389 -0.00019 -0.00015 -0.00024 -0.00039 2.05349 R6 2.05631 -0.00107 -0.00020 -0.00217 -0.00237 2.05395 R7 2.85510 0.00280 0.00157 0.00523 0.00680 2.86190 R8 2.03430 0.00025 0.00025 0.00025 0.00049 2.03479 R9 2.48801 -0.00004 -0.00029 0.00031 0.00002 2.48803 R10 2.03430 0.00025 0.00025 0.00025 0.00049 2.03479 R11 2.48801 -0.00004 -0.00029 0.00031 0.00002 2.48803 R12 2.02730 -0.00039 -0.00035 -0.00040 -0.00074 2.02655 R13 2.02816 0.00006 0.00012 -0.00001 0.00011 2.02827 R14 2.02816 0.00006 0.00012 -0.00001 0.00011 2.02827 R15 2.02730 -0.00039 -0.00035 -0.00040 -0.00074 2.02655 A1 1.90866 -0.00100 -0.00504 0.00262 -0.00247 1.90619 A2 1.91122 -0.00132 -0.00038 -0.00501 -0.00523 1.90598 A3 1.99388 0.00355 0.00793 0.00364 0.01162 2.00550 A4 1.86084 0.00066 -0.00218 0.00274 0.00056 1.86141 A5 1.89263 -0.00115 -0.00404 0.00157 -0.00256 1.89007 A6 1.89190 -0.00090 0.00286 -0.00556 -0.00258 1.88932 A7 1.91122 -0.00132 -0.00038 -0.00501 -0.00523 1.90598 A8 1.90866 -0.00100 -0.00504 0.00262 -0.00247 1.90619 A9 1.99388 0.00355 0.00793 0.00364 0.01162 2.00550 A10 1.86084 0.00066 -0.00218 0.00274 0.00056 1.86141 A11 1.89190 -0.00090 0.00286 -0.00556 -0.00258 1.88932 A12 1.89263 -0.00115 -0.00404 0.00157 -0.00256 1.89007 A13 1.98908 0.00034 0.00012 0.00234 0.00245 1.99153 A14 2.21580 0.00119 0.00056 0.00357 0.00412 2.21993 A15 2.07829 -0.00153 -0.00072 -0.00585 -0.00657 2.07172 A16 1.98908 0.00034 0.00012 0.00234 0.00245 1.99153 A17 2.21580 0.00119 0.00056 0.00357 0.00412 2.21993 A18 2.07829 -0.00153 -0.00072 -0.00585 -0.00657 2.07172 A19 2.14257 0.00051 -0.00072 0.00340 0.00268 2.14526 A20 2.11518 -0.00022 -0.00006 -0.00103 -0.00109 2.11410 A21 2.02540 -0.00028 0.00076 -0.00234 -0.00157 2.02383 A22 2.11518 -0.00022 -0.00006 -0.00103 -0.00109 2.11410 A23 2.14257 0.00051 -0.00072 0.00340 0.00268 2.14526 A24 2.02540 -0.00028 0.00076 -0.00234 -0.00157 2.02383 D1 -3.13651 -0.00008 -0.02142 0.03425 0.01286 -3.12365 D2 1.11355 0.00045 -0.01582 0.03231 0.01653 1.13008 D3 -1.01100 0.00024 -0.01215 0.02580 0.01364 -0.99736 D4 -1.10338 -0.00060 -0.02703 0.03619 0.00918 -1.09420 D5 -3.13651 -0.00008 -0.02142 0.03425 0.01286 -3.12365 D6 1.02213 -0.00029 -0.01776 0.02774 0.00997 1.03209 D7 1.02213 -0.00029 -0.01776 0.02774 0.00997 1.03209 D8 -1.01100 0.00024 -0.01215 0.02580 0.01364 -0.99736 D9 -3.13555 0.00003 -0.00849 0.01930 0.01075 -3.12480 D10 3.14093 0.00014 -0.01000 0.01726 0.00733 -3.13493 D11 0.00463 -0.00003 -0.00670 0.00470 -0.00195 0.00267 D12 1.00759 -0.00012 -0.00575 0.01025 0.00451 1.01211 D13 -2.12871 -0.00029 -0.00245 -0.00230 -0.00477 -2.13348 D14 -1.00617 0.00019 -0.00253 0.00912 0.00654 -0.99962 D15 2.14071 0.00002 0.00076 -0.00343 -0.00274 2.13798 D16 3.14093 0.00014 -0.01000 0.01726 0.00733 -3.13493 D17 0.00463 -0.00003 -0.00670 0.00470 -0.00195 0.00267 D18 -1.00617 0.00019 -0.00253 0.00912 0.00654 -0.99962 D19 2.14071 0.00002 0.00076 -0.00343 -0.00274 2.13798 D20 1.00759 -0.00012 -0.00575 0.01025 0.00451 1.01211 D21 -2.12871 -0.00029 -0.00245 -0.00230 -0.00477 -2.13348 D22 3.13444 0.00034 -0.00334 0.01469 0.01133 -3.13742 D23 0.00144 -0.00016 -0.00894 0.00987 0.00092 0.00236 D24 -0.00163 0.00015 0.00009 0.00154 0.00165 0.00002 D25 -3.13462 -0.00034 -0.00550 -0.00328 -0.00877 3.13980 D26 0.00144 -0.00016 -0.00894 0.00987 0.00092 0.00236 D27 3.13444 0.00034 -0.00334 0.01469 0.01133 -3.13742 D28 -3.13462 -0.00034 -0.00550 -0.00328 -0.00877 3.13980 D29 -0.00163 0.00015 0.00009 0.00154 0.00165 0.00002 Item Value Threshold Converged? Maximum Force 0.003547 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.041935 0.001800 NO RMS Displacement 0.014982 0.001200 NO Predicted change in Energy=-1.068685D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538848 -0.546520 0.984495 2 6 0 0.538848 0.546520 0.984495 3 1 0 1.169951 0.426257 0.108093 4 1 0 -1.181350 -0.415432 1.851307 5 1 0 -1.169951 -0.426257 0.108093 6 1 0 1.181350 0.415432 1.851307 7 6 0 0.008553 1.965045 0.996030 8 1 0 0.775118 2.721191 0.989354 9 6 0 -0.008553 -1.965045 0.996030 10 1 0 -0.775118 -2.721191 0.989354 11 6 0 1.252513 -2.343213 1.008603 12 1 0 2.069251 -1.648257 1.014208 13 1 0 1.520078 -3.382636 1.012192 14 6 0 -1.252513 2.343213 1.008603 15 1 0 -1.520078 3.382636 1.012192 16 1 0 -2.069251 1.648257 1.014208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534981 0.000000 3 H 2.152759 1.086662 0.000000 4 H 1.086902 2.153090 3.045628 0.000000 5 H 1.086662 2.152759 2.490366 1.743285 0.000000 6 H 2.153090 1.086902 1.743285 2.504533 3.045628 7 C 2.570553 1.514450 2.122533 2.795360 2.809917 8 H 3.521998 2.187474 2.489827 3.795937 3.803465 9 C 1.514450 2.570553 2.809917 2.123264 2.122533 10 H 2.187474 3.521998 3.803465 2.494897 2.489827 11 C 2.537255 2.976652 2.913366 3.217169 3.217759 12 H 2.831411 2.675830 2.435856 3.575891 3.578653 13 H 3.504782 4.049920 3.930350 4.099527 4.098027 14 C 2.976652 2.537255 3.217759 2.885366 2.913366 15 H 4.049920 3.504782 4.098027 3.904379 3.930350 16 H 2.675830 2.831411 3.578653 2.397482 2.435856 6 7 8 9 10 6 H 0.000000 7 C 2.123264 0.000000 8 H 2.494897 1.076766 0.000000 9 C 2.795360 3.930127 4.751315 0.000000 10 H 3.795937 4.751315 5.658866 1.076766 0.000000 11 C 2.885366 4.484271 5.086892 1.316608 2.062651 12 H 2.397482 4.159659 4.557135 2.101893 3.040105 13 H 3.904379 5.557217 6.149162 2.084835 2.388714 14 C 3.217169 1.316608 2.062651 4.484271 5.086892 15 H 4.099527 2.084835 2.388714 5.557217 6.149162 16 H 3.575891 2.101893 3.040105 4.159659 4.557135 11 12 13 14 15 11 C 0.000000 12 H 1.072406 0.000000 13 H 1.073315 1.819249 0.000000 14 C 5.313920 5.192878 6.361810 0.000000 15 H 6.361810 6.180063 7.416971 1.073315 0.000000 16 H 5.192878 5.290955 6.180063 1.072406 1.819249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696106 -0.323231 -0.011589 2 6 0 0.696106 0.323231 -0.011589 3 1 0 1.245139 -0.010409 -0.887991 4 1 0 -1.252026 0.024540 0.855223 5 1 0 -1.245139 0.010409 -0.887991 6 1 0 1.252026 -0.024540 0.855223 7 6 0 0.696106 1.837638 -0.000053 8 1 0 1.678916 2.277484 -0.006729 9 6 0 -0.696106 -1.837638 -0.000053 10 1 0 -1.678916 -2.277484 -0.006729 11 6 0 0.352696 -2.633447 0.012520 12 1 0 1.361075 -2.268486 0.018124 13 1 0 0.239348 -3.700754 0.016108 14 6 0 -0.352696 2.633447 0.012520 15 1 0 -0.239348 3.700754 0.016108 16 1 0 -1.361075 2.268486 0.018124 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3742861 1.6723254 1.4842731 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0818908884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.01D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000499 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689057691 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316442 0.000232302 0.000304762 2 6 0.000316442 -0.000232302 0.000304762 3 1 0.000115952 -0.000078600 -0.000036284 4 1 0.000103978 -0.000134818 -0.000022808 5 1 -0.000115952 0.000078600 -0.000036284 6 1 -0.000103978 0.000134818 -0.000022808 7 6 -0.000180312 -0.000072019 -0.000372848 8 1 0.000101281 -0.000061941 0.000106464 9 6 0.000180312 0.000072019 -0.000372848 10 1 -0.000101281 0.000061941 0.000106464 11 6 -0.000182993 0.000276965 -0.000097881 12 1 0.000071327 0.000108773 -0.000009310 13 1 0.000010888 -0.000059627 0.000127904 14 6 0.000182993 -0.000276965 -0.000097881 15 1 -0.000010888 0.000059627 0.000127904 16 1 -0.000071327 -0.000108773 -0.000009310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372848 RMS 0.000165377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677539 RMS 0.000199795 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= -7.96D-05 DEPred=-1.07D-04 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-02 DXNew= 8.4853D-01 1.5654D-01 Trust test= 7.45D-01 RLast= 5.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00310 0.00570 0.00586 0.01673 0.01700 Eigenvalues --- 0.03174 0.03202 0.03202 0.03275 0.03548 Eigenvalues --- 0.03797 0.05287 0.05298 0.09715 0.09740 Eigenvalues --- 0.13063 0.13074 0.15728 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.21973 0.21990 Eigenvalues --- 0.22000 0.27037 0.28702 0.30871 0.34722 Eigenvalues --- 0.35084 0.35112 0.35221 0.36312 0.36344 Eigenvalues --- 0.36581 0.36784 0.36792 0.36987 0.39323 Eigenvalues --- 0.62972 0.63031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.00680206D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79939 0.20061 Iteration 1 RMS(Cart)= 0.01977203 RMS(Int)= 0.00007955 Iteration 2 RMS(Cart)= 0.00018617 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000169 ClnCor: largest displacement from symmetrization is 7.15D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90069 -0.00021 -0.00045 -0.00005 -0.00050 2.90020 R2 2.05395 -0.00010 0.00048 -0.00085 -0.00038 2.05357 R3 2.05349 0.00011 0.00008 0.00012 0.00020 2.05369 R4 2.86190 -0.00044 -0.00136 0.00075 -0.00061 2.86128 R5 2.05349 0.00011 0.00008 0.00012 0.00020 2.05369 R6 2.05395 -0.00010 0.00048 -0.00085 -0.00038 2.05357 R7 2.86190 -0.00044 -0.00136 0.00075 -0.00061 2.86128 R8 2.03479 0.00003 -0.00010 0.00018 0.00008 2.03487 R9 2.48803 -0.00019 0.00000 -0.00020 -0.00020 2.48783 R10 2.03479 0.00003 -0.00010 0.00018 0.00008 2.03487 R11 2.48803 -0.00019 0.00000 -0.00020 -0.00020 2.48783 R12 2.02655 0.00012 0.00015 0.00006 0.00021 2.02677 R13 2.02827 0.00006 -0.00002 0.00014 0.00012 2.02839 R14 2.02827 0.00006 -0.00002 0.00014 0.00012 2.02839 R15 2.02655 0.00012 0.00015 0.00006 0.00021 2.02677 A1 1.90619 0.00021 0.00049 0.00042 0.00092 1.90711 A2 1.90598 0.00020 0.00105 -0.00083 0.00022 1.90621 A3 2.00550 -0.00068 -0.00233 0.00025 -0.00208 2.00342 A4 1.86141 -0.00009 -0.00011 0.00075 0.00064 1.86204 A5 1.89007 0.00019 0.00051 0.00000 0.00051 1.89059 A6 1.88932 0.00019 0.00052 -0.00055 -0.00003 1.88929 A7 1.90598 0.00020 0.00105 -0.00083 0.00022 1.90621 A8 1.90619 0.00021 0.00049 0.00042 0.00092 1.90711 A9 2.00550 -0.00068 -0.00233 0.00025 -0.00208 2.00342 A10 1.86141 -0.00009 -0.00011 0.00075 0.00064 1.86204 A11 1.88932 0.00019 0.00052 -0.00055 -0.00003 1.88929 A12 1.89007 0.00019 0.00051 0.00000 0.00051 1.89059 A13 1.99153 0.00010 -0.00049 0.00088 0.00039 1.99192 A14 2.21993 -0.00044 -0.00083 -0.00035 -0.00117 2.21876 A15 2.07172 0.00033 0.00132 -0.00053 0.00079 2.07251 A16 1.99153 0.00010 -0.00049 0.00088 0.00039 1.99192 A17 2.21993 -0.00044 -0.00083 -0.00035 -0.00117 2.21876 A18 2.07172 0.00033 0.00132 -0.00053 0.00079 2.07251 A19 2.14526 -0.00005 -0.00054 0.00058 0.00004 2.14530 A20 2.11410 0.00002 0.00022 -0.00021 0.00001 2.11411 A21 2.02383 0.00003 0.00031 -0.00037 -0.00005 2.02378 A22 2.11410 0.00002 0.00022 -0.00021 0.00001 2.11411 A23 2.14526 -0.00005 -0.00054 0.00058 0.00004 2.14530 A24 2.02383 0.00003 0.00031 -0.00037 -0.00005 2.02378 D1 -3.12365 -0.00009 -0.00258 -0.02386 -0.02644 3.13310 D2 1.13008 -0.00021 -0.00332 -0.02453 -0.02784 1.10224 D3 -0.99736 -0.00016 -0.00274 -0.02502 -0.02776 -1.02512 D4 -1.09420 0.00004 -0.00184 -0.02318 -0.02503 -1.11923 D5 -3.12365 -0.00009 -0.00258 -0.02386 -0.02644 3.13310 D6 1.03209 -0.00003 -0.00200 -0.02435 -0.02635 1.00574 D7 1.03209 -0.00003 -0.00200 -0.02435 -0.02635 1.00574 D8 -0.99736 -0.00016 -0.00274 -0.02502 -0.02776 -1.02512 D9 -3.12480 -0.00010 -0.00216 -0.02552 -0.02767 3.13072 D10 -3.13493 -0.00007 -0.00147 -0.00371 -0.00518 -3.14011 D11 0.00267 0.00002 0.00039 -0.00269 -0.00229 0.00038 D12 1.01211 -0.00003 -0.00091 -0.00443 -0.00533 1.00677 D13 -2.13348 0.00006 0.00096 -0.00341 -0.00245 -2.13593 D14 -0.99962 -0.00013 -0.00131 -0.00502 -0.00633 -1.00596 D15 2.13798 -0.00004 0.00055 -0.00400 -0.00345 2.13453 D16 -3.13493 -0.00007 -0.00147 -0.00371 -0.00518 -3.14011 D17 0.00267 0.00002 0.00039 -0.00269 -0.00229 0.00038 D18 -0.99962 -0.00013 -0.00131 -0.00502 -0.00633 -1.00596 D19 2.13798 -0.00004 0.00055 -0.00400 -0.00345 2.13453 D20 1.01211 -0.00003 -0.00091 -0.00443 -0.00533 1.00677 D21 -2.13348 0.00006 0.00096 -0.00341 -0.00245 -2.13593 D22 -3.13742 -0.00016 -0.00227 -0.00117 -0.00344 -3.14085 D23 0.00236 -0.00005 -0.00018 -0.00142 -0.00161 0.00075 D24 0.00002 -0.00007 -0.00033 -0.00010 -0.00044 -0.00042 D25 3.13980 0.00004 0.00176 -0.00036 0.00140 3.14119 D26 0.00236 -0.00005 -0.00018 -0.00142 -0.00161 0.00075 D27 -3.13742 -0.00016 -0.00227 -0.00117 -0.00344 -3.14085 D28 3.13980 0.00004 0.00176 -0.00036 0.00140 3.14119 D29 0.00002 -0.00007 -0.00033 -0.00010 -0.00044 -0.00042 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.054065 0.001800 NO RMS Displacement 0.019777 0.001200 NO Predicted change in Energy=-1.605948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539927 -0.545270 1.002715 2 6 0 0.539927 0.545270 1.002715 3 1 0 1.178726 0.416145 0.133045 4 1 0 -1.173960 -0.422147 1.876652 5 1 0 -1.178726 -0.416145 0.133045 6 1 0 1.173960 0.422147 1.876652 7 6 0 0.009821 1.963546 0.995239 8 1 0 0.776240 2.719929 0.993845 9 6 0 -0.009821 -1.963546 0.995239 10 1 0 -0.776240 -2.719929 0.993845 11 6 0 1.251598 -2.340324 0.989318 12 1 0 2.067725 -1.644456 0.989887 13 1 0 1.520311 -3.379508 0.983582 14 6 0 -1.251598 2.340324 0.989318 15 1 0 -1.520311 3.379508 0.983582 16 1 0 -2.067725 1.644456 0.989887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534719 0.000000 3 H 2.152769 1.086767 0.000000 4 H 1.086703 2.153386 3.045986 0.000000 5 H 1.086767 2.152769 2.500058 1.743624 0.000000 6 H 2.153386 1.086703 1.743624 2.495107 3.045986 7 C 2.568353 1.514125 2.122302 2.805309 2.796239 8 H 3.520497 2.187479 2.492066 3.802009 3.794447 9 C 1.514125 2.568353 2.796239 2.123210 2.122302 10 H 2.187479 3.520497 3.794447 2.493458 2.492066 11 C 2.536131 2.972088 2.887323 3.217156 3.215920 12 H 2.829881 2.670062 2.402202 3.576159 3.575244 13 H 3.503977 4.045418 3.904750 4.099105 4.097529 14 C 2.972088 2.536131 3.215920 2.902522 2.887323 15 H 4.045418 3.503977 4.097529 3.920474 3.904750 16 H 2.670062 2.829881 3.575244 2.419921 2.402202 6 7 8 9 10 6 H 0.000000 7 C 2.123210 0.000000 8 H 2.493458 1.076808 0.000000 9 C 2.805309 3.927141 4.748982 0.000000 10 H 3.802009 4.748982 5.657053 1.076808 0.000000 11 C 2.902522 4.479435 5.082534 1.316501 2.063067 12 H 2.419921 4.153634 4.551462 2.101915 3.040525 13 H 3.920474 5.552472 6.144663 2.084800 2.389414 14 C 3.217156 1.316501 2.063067 4.479435 5.082534 15 H 4.099105 2.084800 2.389414 5.552472 6.144663 16 H 3.576159 2.101915 3.040525 4.153634 4.551462 11 12 13 14 15 11 C 0.000000 12 H 1.072518 0.000000 13 H 1.073380 1.819370 0.000000 14 C 5.307961 5.186172 6.356099 0.000000 15 H 6.356099 6.173675 7.411457 1.073380 0.000000 16 H 5.186172 5.283833 6.173675 1.072518 1.819370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696659 -0.321724 0.007035 2 6 0 0.696659 0.321724 0.007035 3 1 0 1.249819 -0.022879 -0.862635 4 1 0 -1.247456 0.015588 0.880972 5 1 0 -1.249819 0.022879 -0.862635 6 1 0 1.247456 -0.015588 0.880972 7 6 0 0.696659 1.835831 -0.000441 8 1 0 1.679388 2.276009 -0.001835 9 6 0 -0.696659 -1.835831 -0.000441 10 1 0 -1.679388 -2.276009 -0.001835 11 6 0 0.353008 -2.630399 -0.006362 12 1 0 1.361112 -2.264309 -0.005793 13 1 0 0.240884 -3.697891 -0.012098 14 6 0 -0.353008 2.630399 -0.006362 15 1 0 -0.240884 3.697891 -0.012098 16 1 0 -1.361112 2.264309 -0.005793 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3630604 1.6760318 1.4869555 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1772139884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689068260 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005808 -0.000059482 -0.000137967 2 6 -0.000005808 0.000059482 -0.000137967 3 1 -0.000000901 0.000007358 0.000020992 4 1 -0.000019612 0.000034820 0.000011404 5 1 0.000000901 -0.000007358 0.000020992 6 1 0.000019612 -0.000034820 0.000011404 7 6 0.000007535 0.000043900 0.000012128 8 1 0.000015617 -0.000030124 0.000042663 9 6 -0.000007535 -0.000043900 0.000012128 10 1 -0.000015617 0.000030124 0.000042663 11 6 0.000002973 0.000048462 0.000033660 12 1 -0.000008740 0.000011378 0.000018292 13 1 0.000010616 -0.000018149 -0.000001172 14 6 -0.000002973 -0.000048462 0.000033660 15 1 -0.000010616 0.000018149 -0.000001172 16 1 0.000008740 -0.000011378 0.000018292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137967 RMS 0.000037863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129856 RMS 0.000036191 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= -1.06D-05 DEPred=-1.61D-05 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 8.24D-02 DXNew= 8.4853D-01 2.4707D-01 Trust test= 6.58D-01 RLast= 8.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00448 0.00570 0.00628 0.01673 0.01674 Eigenvalues --- 0.03144 0.03202 0.03202 0.03277 0.03711 Eigenvalues --- 0.03810 0.05253 0.05288 0.09697 0.09721 Eigenvalues --- 0.13030 0.13051 0.15644 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16051 0.21805 0.21989 Eigenvalues --- 0.22000 0.26861 0.28657 0.30871 0.34503 Eigenvalues --- 0.35084 0.35121 0.35221 0.36310 0.36344 Eigenvalues --- 0.36576 0.36784 0.36784 0.36987 0.39405 Eigenvalues --- 0.62949 0.62972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.37345074D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65007 0.27746 0.07246 Iteration 1 RMS(Cart)= 0.00747623 RMS(Int)= 0.00001198 Iteration 2 RMS(Cart)= 0.00002829 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.46D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90020 0.00002 0.00001 0.00011 0.00012 2.90032 R2 2.05357 0.00002 0.00030 -0.00026 0.00005 2.05362 R3 2.05369 -0.00002 -0.00004 0.00002 -0.00003 2.05367 R4 2.86128 -0.00003 -0.00028 0.00017 -0.00010 2.86118 R5 2.05369 -0.00002 -0.00004 0.00002 -0.00003 2.05367 R6 2.05357 0.00002 0.00030 -0.00026 0.00005 2.05362 R7 2.86128 -0.00003 -0.00028 0.00017 -0.00010 2.86118 R8 2.03487 -0.00001 -0.00006 0.00006 -0.00001 2.03487 R9 2.48783 -0.00001 0.00007 -0.00010 -0.00003 2.48779 R10 2.03487 -0.00001 -0.00006 0.00006 -0.00001 2.03487 R11 2.48783 -0.00001 0.00007 -0.00010 -0.00003 2.48779 R12 2.02677 0.00000 -0.00002 0.00002 0.00000 2.02677 R13 2.02839 0.00002 -0.00005 0.00010 0.00005 2.02844 R14 2.02839 0.00002 -0.00005 0.00010 0.00005 2.02844 R15 2.02677 0.00000 -0.00002 0.00002 0.00000 2.02677 A1 1.90711 -0.00001 -0.00014 -0.00043 -0.00058 1.90654 A2 1.90621 0.00002 0.00030 0.00010 0.00040 1.90661 A3 2.00342 -0.00003 -0.00012 0.00021 0.00010 2.00352 A4 1.86204 -0.00001 -0.00026 0.00010 -0.00016 1.86188 A5 1.89059 -0.00002 0.00001 -0.00062 -0.00061 1.88998 A6 1.88929 0.00006 0.00020 0.00063 0.00083 1.89012 A7 1.90621 0.00002 0.00030 0.00010 0.00040 1.90661 A8 1.90711 -0.00001 -0.00014 -0.00043 -0.00058 1.90654 A9 2.00342 -0.00003 -0.00012 0.00021 0.00010 2.00352 A10 1.86204 -0.00001 -0.00026 0.00010 -0.00016 1.86188 A11 1.88929 0.00006 0.00020 0.00063 0.00083 1.89012 A12 1.89059 -0.00002 0.00001 -0.00062 -0.00061 1.88998 A13 1.99192 0.00000 -0.00031 0.00028 -0.00003 1.99188 A14 2.21876 -0.00007 0.00011 -0.00041 -0.00030 2.21846 A15 2.07251 0.00007 0.00020 0.00013 0.00033 2.07284 A16 1.99192 0.00000 -0.00031 0.00028 -0.00003 1.99188 A17 2.21876 -0.00007 0.00011 -0.00041 -0.00030 2.21846 A18 2.07251 0.00007 0.00020 0.00013 0.00033 2.07284 A19 2.14530 -0.00002 -0.00021 0.00004 -0.00017 2.14513 A20 2.11411 0.00002 0.00007 0.00001 0.00008 2.11419 A21 2.02378 0.00001 0.00013 -0.00005 0.00009 2.02387 A22 2.11411 0.00002 0.00007 0.00001 0.00008 2.11419 A23 2.14530 -0.00002 -0.00021 0.00004 -0.00017 2.14513 A24 2.02378 0.00001 0.00013 -0.00005 0.00009 2.02387 D1 3.13310 0.00001 0.00832 -0.00012 0.00820 3.14130 D2 1.10224 0.00001 0.00854 -0.00005 0.00850 1.11073 D3 -1.02512 0.00007 0.00872 0.00094 0.00966 -1.01546 D4 -1.11923 0.00000 0.00809 -0.00018 0.00791 -1.11132 D5 3.13310 0.00001 0.00832 -0.00012 0.00820 3.14130 D6 1.00574 0.00006 0.00850 0.00087 0.00937 1.01511 D7 1.00574 0.00006 0.00850 0.00087 0.00937 1.01511 D8 -1.02512 0.00007 0.00872 0.00094 0.00966 -1.01546 D9 3.13072 0.00013 0.00890 0.00192 0.01082 3.14154 D10 -3.14011 -0.00004 0.00128 -0.00246 -0.00118 -3.14129 D11 0.00038 0.00000 0.00094 -0.00032 0.00062 0.00100 D12 1.00677 0.00001 0.00154 -0.00158 -0.00004 1.00673 D13 -2.13593 0.00005 0.00120 0.00056 0.00176 -2.13416 D14 -1.00596 0.00000 0.00174 -0.00171 0.00003 -1.00592 D15 2.13453 0.00004 0.00141 0.00043 0.00184 2.13637 D16 -3.14011 -0.00004 0.00128 -0.00246 -0.00118 -3.14129 D17 0.00038 0.00000 0.00094 -0.00032 0.00062 0.00100 D18 -1.00596 0.00000 0.00174 -0.00171 0.00003 -1.00592 D19 2.13453 0.00004 0.00141 0.00043 0.00184 2.13637 D20 1.00677 0.00001 0.00154 -0.00158 -0.00004 1.00673 D21 -2.13593 0.00005 0.00120 0.00056 0.00176 -2.13416 D22 -3.14085 -0.00002 0.00038 -0.00159 -0.00120 3.14113 D23 0.00075 0.00000 0.00050 -0.00150 -0.00101 -0.00025 D24 -0.00042 0.00002 0.00003 0.00064 0.00068 0.00026 D25 3.14119 0.00003 0.00015 0.00073 0.00088 -3.14112 D26 0.00075 0.00000 0.00050 -0.00150 -0.00101 -0.00025 D27 -3.14085 -0.00002 0.00038 -0.00159 -0.00120 3.14113 D28 3.14119 0.00003 0.00015 0.00073 0.00088 -3.14112 D29 -0.00042 0.00002 0.00003 0.00064 0.00068 0.00026 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.024099 0.001800 NO RMS Displacement 0.007476 0.001200 NO Predicted change in Energy=-2.505744D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539951 -0.545290 0.995059 2 6 0 0.539951 0.545290 0.995059 3 1 0 1.176532 0.418934 0.123375 4 1 0 -1.176294 -0.419056 1.866902 5 1 0 -1.176532 -0.418934 0.123375 6 1 0 1.176294 0.419056 1.866902 7 6 0 0.009995 1.963582 0.995023 8 1 0 0.776507 2.719867 0.994725 9 6 0 -0.009995 -1.963582 0.995023 10 1 0 -0.776507 -2.719867 0.994725 11 6 0 1.251492 -2.340117 0.996042 12 1 0 2.067362 -1.643946 0.996822 13 1 0 1.520515 -3.379262 0.996334 14 6 0 -1.251492 2.340117 0.996042 15 1 0 -1.520515 3.379262 0.996334 16 1 0 -2.067362 1.643946 0.996822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534782 0.000000 3 H 2.153108 1.086753 0.000000 4 H 1.086728 2.153038 3.045965 0.000000 5 H 1.086753 2.153108 2.497785 1.743527 0.000000 6 H 2.153038 1.086728 1.743527 2.497419 3.045965 7 C 2.568440 1.514070 2.122856 2.800789 2.800714 8 H 3.520556 2.187405 2.492702 3.798284 3.798115 9 C 1.514070 2.568440 2.800714 2.122732 2.122856 10 H 2.187405 3.520556 3.798115 2.492840 2.492702 11 C 2.535877 2.971845 2.894741 3.216056 3.216798 12 H 2.829334 2.669408 2.410801 3.574730 3.575809 13 H 3.503844 4.045197 3.912375 4.097986 4.098739 14 C 2.971845 2.535877 3.216798 2.894320 2.894741 15 H 4.045197 3.503844 4.098739 3.911982 3.912375 16 H 2.669408 2.829334 3.575809 2.409776 2.410801 6 7 8 9 10 6 H 0.000000 7 C 2.122732 0.000000 8 H 2.492840 1.076804 0.000000 9 C 2.800789 3.927216 4.749030 0.000000 10 H 3.798284 4.749030 5.657080 1.076804 0.000000 11 C 2.894320 4.479190 5.082229 1.316483 2.063248 12 H 2.409776 4.152954 4.550733 2.101804 3.040592 13 H 3.911982 5.552267 6.144341 2.084853 2.389794 14 C 3.216056 1.316483 2.063248 4.479190 5.082229 15 H 4.097986 2.084853 2.389794 5.552267 6.144341 16 H 3.574730 2.101804 3.040592 4.152954 4.550733 11 12 13 14 15 11 C 0.000000 12 H 1.072520 0.000000 13 H 1.073404 1.819441 0.000000 14 C 5.307496 5.185320 6.355731 0.000000 15 H 6.355731 6.172964 7.411175 1.073404 0.000000 16 H 5.185320 5.282630 6.172964 1.072520 1.819441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410673 -0.648257 -0.000372 2 6 0 0.410673 0.648257 -0.000372 3 1 0 1.059545 0.661133 -0.872056 4 1 0 -1.059286 -0.661202 0.871472 5 1 0 -1.059545 -0.661133 -0.872056 6 1 0 1.059286 0.661202 0.871472 7 6 0 -0.410673 1.920183 -0.000408 8 1 0 0.176129 2.823051 -0.000705 9 6 0 0.410673 -1.920183 -0.000408 10 1 0 -0.176129 -2.823051 -0.000705 11 6 0 1.723526 -2.017880 0.000612 12 1 0 2.371412 -1.163163 0.001392 13 1 0 2.208808 -2.975323 0.000904 14 6 0 -1.723526 2.017880 0.000612 15 1 0 -2.208808 2.975323 0.000904 16 1 0 -2.371412 1.163163 0.001392 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3622951 1.6762679 1.4871008 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1832846903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\REACT_ANTI.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959174 0.000000 0.000000 -0.282818 Ang= -32.86 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689070618 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036652 0.000023277 -0.000025992 2 6 0.000036652 -0.000023277 -0.000025992 3 1 -0.000008466 -0.000001026 0.000003205 4 1 -0.000011445 0.000000288 0.000010106 5 1 0.000008466 0.000001026 0.000003205 6 1 0.000011445 -0.000000288 0.000010106 7 6 0.000007746 0.000007222 0.000053090 8 1 -0.000005452 -0.000014123 -0.000024426 9 6 -0.000007746 -0.000007222 0.000053090 10 1 0.000005452 0.000014123 -0.000024426 11 6 0.000014385 0.000000397 0.000002545 12 1 -0.000001589 -0.000006168 -0.000012168 13 1 0.000007557 0.000001509 -0.000006360 14 6 -0.000014385 -0.000000397 0.000002545 15 1 -0.000007557 -0.000001509 -0.000006360 16 1 0.000001589 0.000006168 -0.000012168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053090 RMS 0.000017243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035059 RMS 0.000010917 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= -2.36D-06 DEPred=-2.51D-06 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 8.4853D-01 8.3583D-02 Trust test= 9.41D-01 RLast= 2.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00433 0.00570 0.00634 0.01674 0.01892 Eigenvalues --- 0.03178 0.03202 0.03202 0.03308 0.03809 Eigenvalues --- 0.03852 0.05212 0.05288 0.09698 0.09717 Eigenvalues --- 0.12989 0.13051 0.15542 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.21971 0.21989 Eigenvalues --- 0.22000 0.26494 0.28631 0.30871 0.34423 Eigenvalues --- 0.35063 0.35084 0.35221 0.36323 0.36344 Eigenvalues --- 0.36486 0.36767 0.36784 0.36987 0.38957 Eigenvalues --- 0.62972 0.63058 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.56041724D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78317 0.14036 0.05984 0.01663 Iteration 1 RMS(Cart)= 0.00037794 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 3.45D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90032 0.00000 -0.00003 0.00001 -0.00001 2.90031 R2 2.05362 0.00001 0.00006 -0.00003 0.00003 2.05365 R3 2.05367 -0.00001 0.00000 -0.00001 -0.00002 2.05365 R4 2.86118 0.00000 -0.00004 0.00006 0.00002 2.86119 R5 2.05367 -0.00001 0.00000 -0.00001 -0.00002 2.05365 R6 2.05362 0.00001 0.00006 -0.00003 0.00003 2.05365 R7 2.86118 0.00000 -0.00004 0.00006 0.00002 2.86119 R8 2.03487 -0.00001 -0.00001 -0.00002 -0.00003 2.03484 R9 2.48779 0.00002 0.00002 0.00000 0.00003 2.48782 R10 2.03487 -0.00001 -0.00001 -0.00002 -0.00003 2.03484 R11 2.48779 0.00002 0.00002 0.00000 0.00003 2.48782 R12 2.02677 -0.00001 0.00000 -0.00001 -0.00001 2.02676 R13 2.02844 0.00000 -0.00002 0.00002 0.00000 2.02844 R14 2.02844 0.00000 -0.00002 0.00002 0.00000 2.02844 R15 2.02677 -0.00001 0.00000 -0.00001 -0.00001 2.02676 A1 1.90654 0.00001 0.00010 -0.00003 0.00007 1.90660 A2 1.90661 0.00001 -0.00002 0.00000 -0.00001 1.90659 A3 2.00352 -0.00004 -0.00006 -0.00008 -0.00014 2.00338 A4 1.86188 0.00000 -0.00002 0.00006 0.00003 1.86191 A5 1.88998 0.00001 0.00014 -0.00008 0.00005 1.89003 A6 1.89012 0.00001 -0.00013 0.00015 0.00001 1.89013 A7 1.90661 0.00001 -0.00002 0.00000 -0.00001 1.90659 A8 1.90654 0.00001 0.00010 -0.00003 0.00007 1.90660 A9 2.00352 -0.00004 -0.00006 -0.00008 -0.00014 2.00338 A10 1.86188 0.00000 -0.00002 0.00006 0.00003 1.86191 A11 1.89012 0.00001 -0.00013 0.00015 0.00001 1.89013 A12 1.88998 0.00001 0.00014 -0.00008 0.00005 1.89003 A13 1.99188 0.00000 -0.00006 0.00004 -0.00002 1.99186 A14 2.21846 0.00000 0.00009 -0.00010 -0.00001 2.21844 A15 2.07284 0.00001 -0.00002 0.00006 0.00004 2.07288 A16 1.99188 0.00000 -0.00006 0.00004 -0.00002 1.99186 A17 2.21846 0.00000 0.00009 -0.00010 -0.00001 2.21844 A18 2.07284 0.00001 -0.00002 0.00006 0.00004 2.07288 A19 2.14513 0.00000 -0.00001 0.00001 0.00000 2.14513 A20 2.11419 0.00001 0.00000 0.00004 0.00004 2.11423 A21 2.02387 -0.00001 0.00001 -0.00005 -0.00004 2.02383 A22 2.11419 0.00001 0.00000 0.00004 0.00004 2.11423 A23 2.14513 0.00000 -0.00001 0.00001 0.00000 2.14513 A24 2.02387 -0.00001 0.00001 -0.00005 -0.00004 2.02383 D1 3.14130 0.00000 0.00003 0.00007 0.00010 3.14140 D2 1.11073 0.00000 0.00001 0.00002 0.00003 1.11077 D3 -1.01546 0.00000 -0.00020 0.00021 0.00001 -1.01545 D4 -1.11132 0.00001 0.00005 0.00013 0.00017 -1.11115 D5 3.14130 0.00000 0.00003 0.00007 0.00010 3.14140 D6 1.01511 0.00000 -0.00018 0.00026 0.00008 1.01519 D7 1.01511 0.00000 -0.00018 0.00026 0.00008 1.01519 D8 -1.01546 0.00000 -0.00020 0.00021 0.00001 -1.01545 D9 3.14154 0.00000 -0.00041 0.00040 -0.00001 3.14153 D10 -3.14129 0.00001 0.00053 -0.00025 0.00028 -3.14101 D11 0.00100 -0.00001 0.00007 -0.00059 -0.00051 0.00049 D12 1.00673 0.00001 0.00034 -0.00009 0.00025 1.00698 D13 -2.13416 -0.00001 -0.00012 -0.00043 -0.00054 -2.13471 D14 -1.00592 0.00000 0.00037 -0.00019 0.00018 -1.00575 D15 2.13637 -0.00001 -0.00009 -0.00053 -0.00062 2.13575 D16 -3.14129 0.00001 0.00053 -0.00025 0.00028 -3.14101 D17 0.00100 -0.00001 0.00007 -0.00059 -0.00051 0.00049 D18 -1.00592 0.00000 0.00037 -0.00019 0.00018 -1.00575 D19 2.13637 -0.00001 -0.00009 -0.00053 -0.00062 2.13575 D20 1.00673 0.00001 0.00034 -0.00009 0.00025 1.00698 D21 -2.13416 -0.00001 -0.00012 -0.00043 -0.00054 -2.13471 D22 3.14113 0.00001 0.00034 0.00023 0.00056 -3.14150 D23 -0.00025 0.00000 0.00033 -0.00016 0.00017 -0.00008 D24 0.00026 0.00000 -0.00014 -0.00012 -0.00026 0.00000 D25 -3.14112 -0.00002 -0.00015 -0.00050 -0.00066 3.14141 D26 -0.00025 0.00000 0.00033 -0.00016 0.00017 -0.00008 D27 3.14113 0.00001 0.00034 0.00023 0.00056 -3.14150 D28 -3.14112 -0.00002 -0.00015 -0.00050 -0.00066 3.14141 D29 0.00026 0.00000 -0.00014 -0.00012 -0.00026 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-5.984569D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5141 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0868 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5141 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0725 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.2366 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.2406 -DE/DX = 0.0 ! ! A3 A(2,1,9) 114.7932 -DE/DX = 0.0 ! ! A4 A(4,1,5) 106.6779 -DE/DX = 0.0 ! ! A5 A(4,1,9) 108.2877 -DE/DX = 0.0 ! ! A6 A(5,1,9) 108.2959 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2406 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.2366 -DE/DX = 0.0 ! ! A9 A(1,2,7) 114.7932 -DE/DX = 0.0 ! ! A10 A(3,2,6) 106.6779 -DE/DX = 0.0 ! ! A11 A(3,2,7) 108.2959 -DE/DX = 0.0 ! ! A12 A(6,2,7) 108.2877 -DE/DX = 0.0 ! ! A13 A(2,7,8) 114.1266 -DE/DX = 0.0 ! ! A14 A(2,7,14) 127.1082 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.7653 -DE/DX = 0.0 ! ! A16 A(1,9,10) 114.1266 -DE/DX = 0.0 ! ! A17 A(1,9,11) 127.1082 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.7653 -DE/DX = 0.0 ! ! A19 A(9,11,12) 122.9068 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.1341 -DE/DX = 0.0 ! ! A21 A(12,11,13) 115.9591 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.1341 -DE/DX = 0.0 ! ! A23 A(7,14,16) 122.9068 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9591 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 179.9832 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 63.6403 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) -58.1813 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -63.674 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) 179.9832 -DE/DX = 0.0 ! ! D6 D(5,1,2,7) 58.1615 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 58.1615 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -58.1813 -DE/DX = 0.0 ! ! D9 D(9,1,2,7) 179.997 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -179.9826 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 0.0573 -DE/DX = 0.0 ! ! D12 D(4,1,9,10) 57.6814 -DE/DX = 0.0 ! ! D13 D(4,1,9,11) -122.2786 -DE/DX = 0.0 ! ! D14 D(5,1,9,10) -57.6352 -DE/DX = 0.0 ! ! D15 D(5,1,9,11) 122.4047 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -179.9826 -DE/DX = 0.0 ! ! D17 D(1,2,7,14) 0.0573 -DE/DX = 0.0 ! ! D18 D(3,2,7,8) -57.6352 -DE/DX = 0.0 ! ! D19 D(3,2,7,14) 122.4047 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 57.6814 -DE/DX = 0.0 ! ! D21 D(6,2,7,14) -122.2786 -DE/DX = 0.0 ! ! D22 D(2,7,14,15) -180.0267 -DE/DX = 0.0 ! ! D23 D(2,7,14,16) -0.0144 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 0.0149 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 180.0272 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -0.0144 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -180.0267 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 180.0272 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.0149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539951 -0.545290 0.995059 2 6 0 0.539951 0.545290 0.995059 3 1 0 1.176532 0.418934 0.123375 4 1 0 -1.176294 -0.419056 1.866902 5 1 0 -1.176532 -0.418934 0.123375 6 1 0 1.176294 0.419056 1.866902 7 6 0 0.009995 1.963582 0.995023 8 1 0 0.776507 2.719867 0.994725 9 6 0 -0.009995 -1.963582 0.995023 10 1 0 -0.776507 -2.719867 0.994725 11 6 0 1.251492 -2.340117 0.996042 12 1 0 2.067362 -1.643946 0.996822 13 1 0 1.520515 -3.379262 0.996334 14 6 0 -1.251492 2.340117 0.996042 15 1 0 -1.520515 3.379262 0.996334 16 1 0 -2.067362 1.643946 0.996822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534782 0.000000 3 H 2.153108 1.086753 0.000000 4 H 1.086728 2.153038 3.045965 0.000000 5 H 1.086753 2.153108 2.497785 1.743527 0.000000 6 H 2.153038 1.086728 1.743527 2.497419 3.045965 7 C 2.568440 1.514070 2.122856 2.800789 2.800714 8 H 3.520556 2.187405 2.492702 3.798284 3.798115 9 C 1.514070 2.568440 2.800714 2.122732 2.122856 10 H 2.187405 3.520556 3.798115 2.492840 2.492702 11 C 2.535877 2.971845 2.894741 3.216056 3.216798 12 H 2.829334 2.669408 2.410801 3.574730 3.575809 13 H 3.503844 4.045197 3.912375 4.097986 4.098739 14 C 2.971845 2.535877 3.216798 2.894320 2.894741 15 H 4.045197 3.503844 4.098739 3.911982 3.912375 16 H 2.669408 2.829334 3.575809 2.409776 2.410801 6 7 8 9 10 6 H 0.000000 7 C 2.122732 0.000000 8 H 2.492840 1.076804 0.000000 9 C 2.800789 3.927216 4.749030 0.000000 10 H 3.798284 4.749030 5.657080 1.076804 0.000000 11 C 2.894320 4.479190 5.082229 1.316483 2.063248 12 H 2.409776 4.152954 4.550733 2.101804 3.040592 13 H 3.911982 5.552267 6.144341 2.084853 2.389794 14 C 3.216056 1.316483 2.063248 4.479190 5.082229 15 H 4.097986 2.084853 2.389794 5.552267 6.144341 16 H 3.574730 2.101804 3.040592 4.152954 4.550733 11 12 13 14 15 11 C 0.000000 12 H 1.072520 0.000000 13 H 1.073404 1.819441 0.000000 14 C 5.307496 5.185320 6.355731 0.000000 15 H 6.355731 6.172964 7.411175 1.073404 0.000000 16 H 5.185320 5.282630 6.172964 1.072520 1.819441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410673 -0.648257 -0.000372 2 6 0 0.410673 0.648257 -0.000372 3 1 0 1.059545 0.661133 -0.872056 4 1 0 -1.059286 -0.661202 0.871472 5 1 0 -1.059545 -0.661133 -0.872056 6 1 0 1.059286 0.661202 0.871472 7 6 0 -0.410673 1.920183 -0.000408 8 1 0 0.176129 2.823051 -0.000705 9 6 0 0.410673 -1.920183 -0.000408 10 1 0 -0.176129 -2.823051 -0.000705 11 6 0 1.723526 -2.017880 0.000612 12 1 0 2.371412 -1.163163 0.001392 13 1 0 2.208808 -2.975323 0.000904 14 6 0 -1.723526 2.017880 0.000612 15 1 0 -2.208808 2.975323 0.000904 16 1 0 -2.371412 1.163163 0.001392 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3622951 1.6762679 1.4871008 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05054 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76700 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57909 -0.57492 -0.51286 -0.49861 -0.48696 Alpha occ. eigenvalues -- -0.45707 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27678 0.28661 0.30994 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40719 0.40768 0.52212 0.52839 Alpha virt. eigenvalues -- 0.58769 0.63457 0.89155 0.89314 0.92651 Alpha virt. eigenvalues -- 0.95011 0.98936 0.99536 1.06350 1.08498 Alpha virt. eigenvalues -- 1.08907 1.09258 1.11361 1.12395 1.12934 Alpha virt. eigenvalues -- 1.19937 1.26700 1.27501 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35922 1.39650 1.39910 1.43164 1.46117 Alpha virt. eigenvalues -- 1.48548 1.51029 1.51815 1.63344 1.65238 Alpha virt. eigenvalues -- 1.73449 1.75684 2.00390 2.02912 2.21540 Alpha virt. eigenvalues -- 2.71089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433059 0.253793 -0.043995 0.384243 0.384249 -0.043998 2 C 0.253793 5.433059 0.384249 -0.043998 -0.043995 0.384243 3 H -0.043995 0.384249 0.508632 0.003389 -0.002965 -0.029545 4 H 0.384243 -0.043998 0.003389 0.508650 -0.029545 -0.002968 5 H 0.384249 -0.043995 -0.002965 -0.029545 0.508632 0.003389 6 H -0.043998 0.384243 -0.029545 -0.002968 0.003389 0.508650 7 C -0.068913 0.277199 -0.048079 -0.000251 -0.000252 -0.048102 8 H 0.002376 -0.042502 -0.000718 -0.000004 -0.000004 -0.000711 9 C 0.277199 -0.068913 -0.000252 -0.048102 -0.048079 -0.000251 10 H -0.042502 0.002376 -0.000004 -0.000711 -0.000718 -0.000004 11 C -0.070127 -0.005771 0.000900 0.000958 0.000967 0.000897 12 H -0.002792 0.000772 0.000414 0.000053 0.000052 0.000416 13 H 0.002532 0.000057 -0.000017 -0.000051 -0.000051 -0.000017 14 C -0.005771 -0.070127 0.000967 0.000897 0.000900 0.000958 15 H 0.000057 0.002532 -0.000051 -0.000017 -0.000017 -0.000051 16 H 0.000772 -0.002792 0.000052 0.000416 0.000414 0.000053 7 8 9 10 11 12 1 C -0.068913 0.002376 0.277199 -0.042502 -0.070127 -0.002792 2 C 0.277199 -0.042502 -0.068913 0.002376 -0.005771 0.000772 3 H -0.048079 -0.000718 -0.000252 -0.000004 0.000900 0.000414 4 H -0.000251 -0.000004 -0.048102 -0.000711 0.000958 0.000053 5 H -0.000252 -0.000004 -0.048079 -0.000718 0.000967 0.000052 6 H -0.048102 -0.000711 -0.000251 -0.000004 0.000897 0.000416 7 C 5.232696 0.404362 0.003222 -0.000038 0.000025 0.000024 8 H 0.404362 0.462466 -0.000038 0.000000 0.000003 0.000004 9 C 0.003222 -0.000038 5.232696 0.404362 0.547274 -0.051209 10 H -0.000038 0.000000 0.404362 0.462466 -0.044733 0.002247 11 C 0.000025 0.000003 0.547274 -0.044733 5.208954 0.399106 12 H 0.000024 0.000004 -0.051209 0.002247 0.399106 0.465831 13 H 0.000000 0.000000 -0.051220 -0.002738 0.397393 -0.022278 14 C 0.547274 -0.044733 0.000025 0.000003 -0.000006 -0.000001 15 H -0.051220 -0.002738 0.000000 0.000000 0.000000 0.000000 16 H -0.051209 0.002247 0.000024 0.000004 -0.000001 0.000000 13 14 15 16 1 C 0.002532 -0.005771 0.000057 0.000772 2 C 0.000057 -0.070127 0.002532 -0.002792 3 H -0.000017 0.000967 -0.000051 0.000052 4 H -0.000051 0.000897 -0.000017 0.000416 5 H -0.000051 0.000900 -0.000017 0.000414 6 H -0.000017 0.000958 -0.000051 0.000053 7 C 0.000000 0.547274 -0.051220 -0.051209 8 H 0.000000 -0.044733 -0.002738 0.002247 9 C -0.051220 0.000025 0.000000 0.000024 10 H -0.002738 0.000003 0.000000 0.000004 11 C 0.397393 -0.000006 0.000000 -0.000001 12 H -0.022278 -0.000001 0.000000 0.000000 13 H 0.465044 0.000000 0.000000 0.000000 14 C 0.000000 5.208954 0.397393 0.399106 15 H 0.000000 0.397393 0.465044 -0.022278 16 H 0.000000 0.399106 -0.022278 0.465831 Mulliken charges: 1 1 C -0.460184 2 C -0.460184 3 H 0.227023 4 H 0.227042 5 H 0.227023 6 H 0.227042 7 C -0.196737 8 H 0.219990 9 C -0.196737 10 H 0.219990 11 C -0.435842 12 H 0.207362 13 H 0.211346 14 C -0.435842 15 H 0.211346 16 H 0.207362 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006119 2 C -0.006119 7 C 0.023252 9 C 0.023252 11 C -0.017133 14 C -0.017133 Electronic spatial extent (au): = 817.1580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0012 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8812 YY= -37.3691 ZZ= -42.4111 XY= 1.2249 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0059 YY= 1.5180 ZZ= -3.5240 XY= 1.2249 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0009 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0141 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0020 XYZ= -0.0098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.1851 YYYY= -667.2270 ZZZZ= -56.7001 XXXY= 147.3945 XXXZ= 0.0000 YYYX= 147.6203 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -165.5311 XXZZ= -75.1754 YYZZ= -147.1645 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 64.0396 N-N= 2.171832846903D+02 E-N=-9.725126787198D+02 KE= 2.312756004129D+02 Symmetry A KE= 1.169602663357D+02 Symmetry B KE= 1.143153340772D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FOpt|RHF|3-21G|C6H10|KR411|21-Oct-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.5 399514578,-0.5452901784,0.9950586206|C,0.5399514578,0.5452901784,0.995 0586206|H,1.1765317947,0.4189336683,0.1233748583|H,-1.1762938763,-0.41 90560283,1.8669020684|H,-1.1765317947,-0.4189336683,0.1233748583|H,1.1 762938763,0.4190560283,1.8669020684|C,0.0099947273,1.9635824039,0.9950 226105|H,0.7765071464,2.7198668631,0.9947249312|C,-0.0099947273,-1.963 5824039,0.9950226105|H,-0.7765071464,-2.7198668631,0.9947249312|C,1.25 14917451,-2.3401168711,0.9960422772|H,2.0673620229,-1.6439459198,0.996 8220444|H,1.5205147555,-3.3792624432,0.9963341896|C,-1.2514917451,2.34 01168711,0.9960422772|H,-1.5205147555,3.3792624432,0.9963341896|H,-2.0 673620229,1.6439459198,0.9968220444||Version=EM64W-G09RevD.01|State=1- A|HF=-231.6890706|RMSD=4.382e-009|RMSF=1.724e-005|Dipole=0.,0.,0.00046 09|Quadrupole=1.8556655,0.7643167,-2.6199822,0.7513049,0.,0.|PG=C02 [X (C6H10)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 13:48:32 2013.