Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4692. 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 13-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_anti2.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 -2.61456 0.415 1.53949 H -2.09296 -0.07596 2.33434 H -3.68439 0.41025 1.52089 C -1.92487 1.04281 0.55626 H -2.44648 1.53377 -0.23859 C -0.38512 1.04964 0.58303 H -0.03364 2.05933 0.62656 H -0.04098 0.51477 1.44348 C 0.15345 0.3731 -0.69127 H -0.22272 0.88431 -1.5527 H -0.16544 -0.64801 -0.71496 C 1.69238 0.43042 -0.69165 H 2.24334 -0.03206 0.10048 C 2.35123 1.06459 -1.69181 H 1.8088 1.62989 -2.42058 H 3.41751 0.99979 -1.75292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -120.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 60.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -180.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 57.7374 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -62.2626 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 177.7374 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.2626 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 177.7374 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 57.7374 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 177.7374 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 57.7374 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -62.2626 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 60.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -120.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -60.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 120.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 7.4852 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -172.5148 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -172.5148 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 7.4852 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 -2.614565 0.414997 1.539490 2 1 0 -2.092955 -0.075963 2.334337 3 1 0 -3.684393 0.410250 1.520891 4 6 0 -1.924874 1.042810 0.556258 5 1 0 -2.446484 1.533770 -0.238589 6 6 0 -0.385122 1.049643 0.583027 7 1 0 -0.033635 2.059327 0.626558 8 1 0 -0.040983 0.514773 1.443482 9 6 0 0.153449 0.373097 -0.691268 10 1 0 -0.222721 0.884306 -1.552698 11 1 0 -0.165438 -0.648005 -0.714959 12 6 0 1.692382 0.430418 -0.691651 13 1 0 2.243338 -0.032057 0.100475 14 6 0 2.351228 1.064593 -1.691806 15 1 0 1.808795 1.629886 -2.420580 16 1 0 3.417515 0.999793 -1.752916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.193503 3.422977 4.104548 2.148263 2.616587 8 H 2.577304 2.313694 3.645730 2.148263 3.107113 9 C 3.555269 3.795033 4.429905 2.514809 2.883007 10 H 3.937359 4.419155 4.653477 2.714802 2.663421 11 H 3.494386 3.652500 4.301392 2.751448 3.192216 12 C 4.850569 4.872556 5.814246 3.875157 4.307303 13 H 5.086240 4.878064 6.111564 4.328634 4.955927 14 C 5.960063 6.104217 6.868647 4.831079 5.034879 15 H 6.060051 6.383009 6.870066 4.811082 4.783066 16 H 6.896949 6.944650 7.842350 5.820245 6.079868 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.483059 3.024348 1.070000 0.000000 11 H 2.148263 3.024348 2.454874 1.070000 1.747303 12 C 2.514809 2.714803 2.751447 1.540000 2.148263 13 H 2.883007 3.136121 2.705700 2.271265 3.107113 14 C 3.558469 3.471582 3.981835 2.511867 2.584003 15 H 3.764519 3.586644 4.426751 2.703739 2.331558 16 H 4.463089 4.323765 4.734281 3.489121 3.647566 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.616587 1.070000 0.000000 14 C 3.197004 1.355200 2.103938 0.000000 15 H 3.463455 2.107479 3.050672 1.070000 0.000000 16 H 4.078007 2.103938 2.424554 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.970633 -0.217671 0.140665 2 1 0 2.934942 -1.286873 0.161484 3 1 0 3.885523 0.289723 0.365224 4 6 0 1.861067 0.496088 -0.169141 5 1 0 1.896759 1.565290 -0.189960 6 6 0 0.544309 -0.234181 -0.492339 7 1 0 0.231502 0.016742 -1.484352 8 1 0 0.696263 -1.291056 -0.422877 9 6 0 -0.540939 0.195521 0.512247 10 1 0 -0.664986 1.257495 0.470750 11 1 0 -0.245961 -0.090784 1.500133 12 6 0 -1.872199 -0.491164 0.154741 13 1 0 -1.935485 -1.559249 0.145272 14 6 0 -2.963829 0.252685 -0.147913 15 1 0 -2.879210 1.313699 -0.257409 16 1 0 -3.913606 -0.222653 -0.277824 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5626340 1.3637373 1.3363091 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0243870332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.52D-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=4722378. 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) = -231.682746183 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17800 -11.17774 -11.16599 -11.16527 -11.16067 Alpha occ. eigenvalues -- -11.16057 -1.09395 -1.04182 -0.96994 -0.85855 Alpha occ. eigenvalues -- -0.76801 -0.75480 -0.65838 -0.63417 -0.60917 Alpha occ. eigenvalues -- -0.56110 -0.55877 -0.52935 -0.50882 -0.49075 Alpha occ. eigenvalues -- -0.45845 -0.36174 -0.34405 Alpha virt. eigenvalues -- 0.18010 0.18394 0.28431 0.28801 0.30365 Alpha virt. eigenvalues -- 0.32289 0.33286 0.34436 0.37038 0.37587 Alpha virt. eigenvalues -- 0.38854 0.39005 0.43556 0.49786 0.51843 Alpha virt. eigenvalues -- 0.57704 0.58728 0.86379 0.91637 0.93920 Alpha virt. eigenvalues -- 0.95209 0.98217 0.99471 1.00074 1.02409 Alpha virt. eigenvalues -- 1.09261 1.09546 1.10098 1.10396 1.12070 Alpha virt. eigenvalues -- 1.19353 1.22462 1.26752 1.30647 1.33074 Alpha virt. eigenvalues -- 1.37170 1.38278 1.39321 1.40087 1.41211 Alpha virt. eigenvalues -- 1.43232 1.46776 1.62156 1.66260 1.73717 Alpha virt. eigenvalues -- 1.77204 1.78633 1.99033 2.14092 2.21479 Alpha virt. eigenvalues -- 2.51402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212350 0.399785 0.393270 0.536213 -0.038256 -0.085114 2 H 0.399785 0.462830 -0.019067 -0.053080 0.001951 -0.002117 3 H 0.393270 -0.019067 0.466604 -0.051711 -0.001249 0.002747 4 C 0.536213 -0.053080 -0.051711 5.283906 0.397098 0.281043 5 H -0.038256 0.001951 -0.001249 0.397098 0.446485 -0.031936 6 C -0.085114 -0.002117 0.002747 0.281043 -0.031936 5.466466 7 H 0.000790 0.000096 -0.000061 -0.044984 0.000044 0.383006 8 H 0.001008 0.002119 0.000096 -0.045953 0.001702 0.393517 9 C 0.001733 0.000079 -0.000081 -0.086344 -0.000487 0.221264 10 H 0.000153 0.000002 0.000000 -0.000803 0.001272 -0.045197 11 H 0.000763 0.000047 -0.000008 0.000984 0.000220 -0.048045 12 C -0.000073 -0.000002 0.000001 0.004907 -0.000025 -0.087843 13 H 0.000002 0.000000 0.000000 -0.000035 0.000000 0.000044 14 C 0.000000 0.000000 0.000000 -0.000086 0.000002 0.001961 15 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000147 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000080 7 8 9 10 11 12 1 C 0.000790 0.001008 0.001733 0.000153 0.000763 -0.000073 2 H 0.000096 0.002119 0.000079 0.000002 0.000047 -0.000002 3 H -0.000061 0.000096 -0.000081 0.000000 -0.000008 0.000001 4 C -0.044984 -0.045953 -0.086344 -0.000803 0.000984 0.004907 5 H 0.000044 0.001702 -0.000487 0.001272 0.000220 -0.000025 6 C 0.383006 0.393517 0.221264 -0.045197 -0.048045 -0.087843 7 H 0.494694 -0.021624 -0.048223 -0.000841 0.003346 0.000367 8 H -0.021624 0.491686 -0.045207 0.002964 -0.001177 -0.000315 9 C -0.048223 -0.045207 5.463568 0.393758 0.384239 0.281456 10 H -0.000841 0.002964 0.393758 0.490914 -0.021759 -0.046223 11 H 0.003346 -0.001177 0.384239 -0.021759 0.491146 -0.044188 12 C 0.000367 -0.000315 0.281456 -0.046223 -0.044188 5.284139 13 H 0.000226 0.001133 -0.032158 0.001721 -0.000245 0.396719 14 C 0.000733 0.000118 -0.083781 0.001147 0.000539 0.536018 15 H 0.000056 0.000001 -0.002132 0.002074 0.000057 -0.053392 16 H -0.000007 0.000001 0.002713 0.000089 -0.000058 -0.051829 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000035 -0.000086 -0.000003 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000044 0.001961 0.000147 -0.000080 7 H 0.000226 0.000733 0.000056 -0.000007 8 H 0.001133 0.000118 0.000001 0.000001 9 C -0.032158 -0.083781 -0.002132 0.002713 10 H 0.001721 0.001147 0.002074 0.000089 11 H -0.000245 0.000539 0.000057 -0.000058 12 C 0.396719 0.536018 -0.053392 -0.051829 13 H 0.448051 -0.039043 0.002009 -0.001336 14 C -0.039043 5.213484 0.399299 0.393270 15 H 0.002009 0.399299 0.463871 -0.019217 16 H -0.001336 0.393270 -0.019217 0.466356 Mulliken charges: 1 1 C -0.422624 2 H 0.207358 3 H 0.209460 4 C -0.221154 5 H 0.223180 6 C -0.449865 7 H 0.232382 8 H 0.219931 9 C -0.450395 10 H 0.220727 11 H 0.234137 12 C -0.219717 13 H 0.222912 14 C -0.423659 15 H 0.207230 16 H 0.210098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005807 4 C 0.002026 6 C 0.002448 9 C 0.004470 12 C 0.003194 14 C -0.006331 Electronic spatial extent (au): = 913.4482 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0060 Y= -0.0083 Z= 0.0118 Tot= 0.0156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4626 YY= -35.8025 ZZ= -42.3105 XY= 0.3115 XZ= 1.3773 YZ= -0.4945 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2707 YY= 3.3893 ZZ= -3.1186 XY= 0.3115 XZ= 1.3773 YZ= -0.4945 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6421 YYY= 0.0328 ZZZ= 0.1351 XYY= 0.1891 XXY= -0.2387 XXZ= 0.6898 XZZ= 0.1233 YZZ= 0.0180 YYZ= -0.2245 XYZ= 0.4215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1029.0264 YYYY= -96.0691 ZZZZ= -83.5058 XXXY= 9.9090 XXXZ= 28.9483 YYYX= -0.4107 YYYZ= -1.0968 ZZZX= 0.3906 ZZZY= -1.0950 XXYY= -183.9226 XXZZ= -220.9594 YYZZ= -33.9237 XXYZ= -1.0227 YYXZ= 1.1548 ZZXY= -0.4333 N-N= 2.120243870332D+02 E-N=-9.621133755656D+02 KE= 2.311192482468D+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 0.019456016 0.026303020 -0.043056641 2 1 -0.002949270 -0.001670377 0.003226841 3 1 -0.002386302 -0.003306119 0.004396833 4 6 -0.004631699 -0.027614724 0.052564464 5 1 0.002045400 0.002455589 -0.003754744 6 6 -0.030978622 -0.002567639 -0.017109723 7 1 0.005485450 0.009278696 0.000527305 8 1 0.002305015 -0.002568460 0.008822536 9 6 0.030583554 0.008796744 0.019243047 10 1 -0.002275335 0.002422840 -0.008902943 11 1 -0.004498757 -0.009423744 -0.000848995 12 6 0.003703614 0.025933281 -0.051489788 13 1 -0.001973519 -0.007053246 0.001506274 14 6 -0.018960131 -0.026212923 0.042680354 15 1 0.002332699 -0.002747884 -0.006662963 16 1 0.002741888 0.007974945 -0.001141858 ------------------------------------------------------------------- Cartesian Forces: Max 0.052564464 RMS 0.018253534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042773484 RMS 0.009177178 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.71160175D-02 EMin= 2.36824061D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04808550 RMS(Int)= 0.00205270 Iteration 2 RMS(Cart)= 0.00238315 RMS(Int)= 0.00014437 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00014431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00173 0.00000 0.00443 0.00443 2.02644 R2 2.02201 0.00232 0.00000 0.00597 0.00597 2.02798 R3 2.56096 -0.04277 0.00000 -0.07687 -0.07687 2.48408 R4 2.02201 0.00292 0.00000 0.00750 0.00750 2.02950 R5 2.91018 -0.01175 0.00000 -0.03886 -0.03886 2.87132 R6 2.02201 0.01058 0.00000 0.02717 0.02717 2.04917 R7 2.02201 0.00912 0.00000 0.02342 0.02342 2.04543 R8 2.91018 0.00886 0.00000 0.02931 0.02931 2.93949 R9 2.02201 0.00913 0.00000 0.02343 0.02343 2.04544 R10 2.02201 0.01035 0.00000 0.02658 0.02658 2.04859 R11 2.91018 -0.01222 0.00000 -0.04043 -0.04043 2.86975 R12 2.02201 0.00315 0.00000 0.00808 0.00808 2.03009 R13 2.56096 -0.04231 0.00000 -0.07604 -0.07604 2.48492 R14 2.02201 0.00190 0.00000 0.00489 0.00489 2.02690 R15 2.02201 0.00231 0.00000 0.00594 0.00594 2.02795 A1 2.09241 -0.00664 0.00000 -0.03747 -0.03747 2.05494 A2 2.09836 0.00213 0.00000 0.01204 0.01203 2.11039 A3 2.09241 0.00451 0.00000 0.02544 0.02544 2.11785 A4 2.09836 -0.00413 0.00000 -0.01167 -0.01172 2.08663 A5 2.09241 0.01629 0.00000 0.06870 0.06865 2.16107 A6 2.09241 -0.01216 0.00000 -0.05703 -0.05708 2.03533 A7 1.91063 -0.00077 0.00000 0.00561 0.00561 1.91624 A8 1.91063 -0.00389 0.00000 -0.01854 -0.01878 1.89185 A9 1.91063 0.00839 0.00000 0.04058 0.04045 1.95108 A10 1.91063 0.00020 0.00000 -0.01622 -0.01631 1.89433 A11 1.91063 -0.00356 0.00000 -0.01620 -0.01645 1.89419 A12 1.91063 -0.00037 0.00000 0.00478 0.00480 1.91543 A13 1.91063 -0.00065 0.00000 0.00756 0.00748 1.91812 A14 1.91063 -0.00361 0.00000 -0.01612 -0.01615 1.89448 A15 1.91063 0.01030 0.00000 0.04920 0.04902 1.95965 A16 1.91063 0.00040 0.00000 -0.01740 -0.01757 1.89306 A17 1.91063 -0.00420 0.00000 -0.01701 -0.01757 1.89306 A18 1.91063 -0.00224 0.00000 -0.00624 -0.00625 1.90439 A19 2.09241 -0.01175 0.00000 -0.05591 -0.05597 2.03644 A20 2.09836 0.01464 0.00000 0.06174 0.06167 2.16003 A21 2.09241 -0.00288 0.00000 -0.00583 -0.00590 2.08651 A22 2.09836 0.00224 0.00000 0.01267 0.01266 2.11102 A23 2.09241 0.00442 0.00000 0.02497 0.02496 2.11738 A24 2.09241 -0.00667 0.00000 -0.03763 -0.03764 2.05478 D1 3.14159 0.00002 0.00000 -0.00278 -0.00292 3.13867 D2 0.00000 0.00058 0.00000 0.01627 0.01641 0.01641 D3 0.00000 0.00010 0.00000 -0.00092 -0.00106 -0.00106 D4 3.14159 0.00066 0.00000 0.01814 0.01827 -3.12332 D5 -2.09439 0.00042 0.00000 -0.01142 -0.01121 -2.10561 D6 0.00000 -0.00219 0.00000 -0.03920 -0.03900 -0.03900 D7 2.09439 0.00012 0.00000 -0.01986 -0.01998 2.07441 D8 1.04720 0.00097 0.00000 0.00757 0.00759 1.05479 D9 -3.14159 -0.00163 0.00000 -0.02021 -0.02019 3.12140 D10 -1.04720 0.00067 0.00000 -0.00086 -0.00118 -1.04837 D11 1.00771 -0.00019 0.00000 0.00004 -0.00026 1.00745 D12 -1.08669 0.00194 0.00000 0.02659 0.02642 -1.06027 D13 3.10210 0.00058 0.00000 0.01397 0.01402 3.11613 D14 -1.08669 -0.00220 0.00000 -0.02175 -0.02185 -1.10853 D15 3.10210 -0.00007 0.00000 0.00480 0.00483 3.10693 D16 1.00771 -0.00143 0.00000 -0.00782 -0.00756 1.00015 D17 3.10210 -0.00004 0.00000 0.00511 0.00502 3.10713 D18 1.00771 0.00208 0.00000 0.03166 0.03170 1.03941 D19 -1.08669 0.00072 0.00000 0.01904 0.01931 -1.06738 D20 1.04720 -0.00105 0.00000 -0.01474 -0.01448 1.03272 D21 -2.09439 -0.00042 0.00000 0.00705 0.00707 -2.08732 D22 3.14159 0.00188 0.00000 0.01424 0.01418 -3.12741 D23 0.00000 0.00252 0.00000 0.03603 0.03573 0.03573 D24 -1.04720 -0.00157 0.00000 -0.02131 -0.02115 -1.06835 D25 2.09440 -0.00093 0.00000 0.00048 0.00040 2.09480 D26 0.13064 -0.00544 0.00000 -0.12744 -0.12761 0.00303 D27 -3.01095 -0.00565 0.00000 -0.13226 -0.13243 3.13980 D28 -3.01095 -0.00480 0.00000 -0.10565 -0.10547 -3.11643 D29 0.13064 -0.00501 0.00000 -0.11047 -0.11030 0.02034 Item Value Threshold Converged? Maximum Force 0.042773 0.000450 NO RMS Force 0.009177 0.000300 NO Maximum Displacement 0.153918 0.001800 NO RMS Displacement 0.047930 0.001200 NO Predicted change in Energy=-9.492402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.625888 0.415223 1.539339 2 1 0 -2.146818 -0.098191 2.349784 3 1 0 -3.698583 0.408815 1.508452 4 6 0 -1.918895 1.028440 0.616253 5 1 0 -2.421319 1.533638 -0.187332 6 6 0 -0.399861 1.053805 0.592219 7 1 0 -0.049010 2.078933 0.635662 8 1 0 -0.035610 0.528137 1.465472 9 6 0 0.168370 0.391002 -0.695186 10 1 0 -0.221896 0.893086 -1.571083 11 1 0 -0.153188 -0.643958 -0.720890 12 6 0 1.685222 0.441865 -0.747523 13 1 0 2.211907 -0.033871 0.058919 14 6 0 2.363757 1.046632 -1.697770 15 1 0 1.860530 1.548436 -2.501137 16 1 0 3.436820 1.059645 -1.695129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072345 0.000000 3 H 1.073158 1.836537 0.000000 4 C 1.314520 2.079995 2.085004 0.000000 5 H 2.067388 3.029056 2.402564 1.073966 0.000000 6 C 2.502003 2.732762 3.483828 1.519436 2.219061 7 H 3.197634 3.475469 4.107363 2.144850 2.569536 8 H 2.593790 2.373077 3.665167 2.125614 3.071547 9 C 3.577928 3.856326 4.450805 2.546149 2.875764 10 H 3.960083 4.478968 4.669626 2.771744 2.676291 11 H 3.513509 3.701548 4.318347 2.775353 3.189205 12 C 4.880176 4.956763 5.837454 3.897898 4.285960 13 H 5.079134 4.924499 6.101722 4.301471 4.897398 14 C 5.981147 6.167545 6.887571 4.867868 5.041384 15 H 6.143091 6.503973 6.948329 4.926719 4.867046 16 H 6.901703 6.991347 7.848598 5.833279 6.067612 6 7 8 9 10 6 C 0.000000 7 H 1.084376 0.000000 8 H 1.082393 1.758901 0.000000 9 C 1.555508 2.160445 2.174594 0.000000 10 H 2.176552 2.511144 3.064075 1.082400 0.000000 11 H 2.160440 3.043882 2.483507 1.084068 1.757855 12 C 2.552832 2.756946 2.804648 1.518606 2.125782 13 H 2.879025 3.147749 2.710273 2.219288 3.072385 14 C 3.589107 3.511694 4.003986 2.500950 2.593304 15 H 3.863015 3.710429 4.513352 2.732126 2.372969 16 H 4.466780 4.315385 4.725429 3.482777 3.664605 11 12 13 14 15 11 H 0.000000 12 C 2.135292 0.000000 13 H 2.563978 1.074277 0.000000 14 C 3.185499 1.314961 2.067970 0.000000 15 H 3.468563 2.080960 3.030024 1.072587 0.000000 16 H 4.091401 2.085115 2.402680 1.073145 1.836643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.980902 -0.190727 0.157180 2 1 0 2.996560 -1.260598 0.228266 3 1 0 3.888417 0.337871 0.377791 4 6 0 1.884322 0.447309 -0.186894 5 1 0 1.892500 1.519466 -0.248674 6 6 0 0.564231 -0.241881 -0.488657 7 1 0 0.253041 -0.011811 -1.501623 8 1 0 0.711006 -1.311259 -0.408264 9 6 0 -0.559162 0.209293 0.488091 10 1 0 -0.684174 1.283139 0.435018 11 1 0 -0.263855 -0.052501 1.497775 12 6 0 -1.892551 -0.446242 0.174222 13 1 0 -1.921054 -1.519739 0.203600 14 6 0 -2.978197 0.222761 -0.146605 15 1 0 -2.969114 1.293706 -0.205233 16 1 0 -3.900597 -0.281351 -0.362682 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3037228 1.3454847 1.3237745 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5309247069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.016304 0.000816 -0.001027 Ang= 1.87 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=4722278. 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) = -231.691838958 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588587 0.000598881 -0.001735019 2 1 -0.001892407 -0.001530298 0.002157224 3 1 -0.000005563 -0.000866683 0.002098573 4 6 0.006490289 -0.001090800 -0.001021358 5 1 0.000628638 0.001667547 -0.001943513 6 6 -0.005855380 -0.000137741 -0.003615614 7 1 0.000761059 0.000454519 0.000506974 8 1 0.003138779 0.000386367 0.000673469 9 6 0.006314122 -0.000508307 0.003237436 10 1 -0.002917970 -0.000133671 -0.000453410 11 1 -0.002040432 -0.000510061 -0.000510328 12 6 -0.005749996 0.002609621 0.001412771 13 1 -0.000651894 -0.002351049 0.001340787 14 6 0.000543718 -0.000636427 0.002164151 15 1 0.001857144 0.000653361 -0.002509711 16 1 -0.000031519 0.001394739 -0.001802430 ------------------------------------------------------------------- Cartesian Forces: Max 0.006490289 RMS 0.002345358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004617780 RMS 0.001803727 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.09D-03 DEPred=-9.49D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D-01 9.9130D-01 Trust test= 9.58D-01 RLast= 3.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01255 Eigenvalues --- 0.02677 0.02681 0.02681 0.02916 0.04026 Eigenvalues --- 0.04084 0.05292 0.05336 0.09053 0.09189 Eigenvalues --- 0.12680 0.12790 0.14772 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16033 0.20750 0.22000 Eigenvalues --- 0.22001 0.23170 0.27663 0.28519 0.28988 Eigenvalues --- 0.36643 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37378 Eigenvalues --- 0.53926 0.58524 RFO step: Lambda=-1.29415270D-03 EMin= 2.36718700D-03 Quartic linear search produced a step of 0.04364. Iteration 1 RMS(Cart)= 0.03288672 RMS(Int)= 0.00052396 Iteration 2 RMS(Cart)= 0.00064638 RMS(Int)= 0.00006788 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00006788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02644 0.00152 0.00019 0.00432 0.00451 2.03095 R2 2.02798 -0.00005 0.00026 -0.00002 0.00024 2.02821 R3 2.48408 0.00395 -0.00335 0.00605 0.00270 2.48678 R4 2.02950 0.00194 0.00033 0.00557 0.00590 2.03540 R5 2.87132 -0.00462 -0.00170 -0.01752 -0.01921 2.85211 R6 2.04917 0.00070 0.00119 0.00247 0.00365 2.05283 R7 2.04543 0.00141 0.00102 0.00439 0.00541 2.05084 R8 2.93949 -0.00358 0.00128 -0.01250 -0.01122 2.92827 R9 2.04544 0.00136 0.00102 0.00424 0.00526 2.05070 R10 2.04859 0.00110 0.00116 0.00359 0.00475 2.05335 R11 2.86975 -0.00399 -0.00176 -0.01527 -0.01704 2.85272 R12 2.03009 0.00173 0.00035 0.00498 0.00533 2.03542 R13 2.48492 0.00342 -0.00332 0.00506 0.00175 2.48666 R14 2.02690 0.00131 0.00021 0.00376 0.00397 2.03087 R15 2.02795 -0.00002 0.00026 0.00006 0.00032 2.02827 A1 2.05494 -0.00345 -0.00164 -0.02287 -0.02452 2.03042 A2 2.11039 0.00238 0.00053 0.01554 0.01605 2.12644 A3 2.11785 0.00108 0.00111 0.00735 0.00844 2.12630 A4 2.08663 0.00038 -0.00051 0.00479 0.00423 2.09086 A5 2.16107 0.00277 0.00300 0.01428 0.01723 2.17830 A6 2.03533 -0.00315 -0.00249 -0.01878 -0.02131 2.01402 A7 1.91624 0.00063 0.00024 0.00258 0.00280 1.91904 A8 1.89185 0.00265 -0.00082 0.02549 0.02465 1.91650 A9 1.95108 -0.00254 0.00177 -0.00920 -0.00743 1.94365 A10 1.89433 -0.00102 -0.00071 -0.01173 -0.01253 1.88179 A11 1.89419 0.00089 -0.00072 -0.00094 -0.00169 1.89250 A12 1.91543 -0.00059 0.00021 -0.00649 -0.00628 1.90915 A13 1.91812 -0.00039 0.00033 -0.00940 -0.00903 1.90909 A14 1.89448 0.00064 -0.00070 -0.00268 -0.00336 1.89113 A15 1.95965 -0.00368 0.00214 -0.01452 -0.01233 1.94732 A16 1.89306 -0.00116 -0.00077 -0.01179 -0.01279 1.88027 A17 1.89306 0.00287 -0.00077 0.02405 0.02319 1.91625 A18 1.90439 0.00179 -0.00027 0.01435 0.01401 1.91839 A19 2.03644 -0.00330 -0.00244 -0.01940 -0.02198 2.01447 A20 2.16003 0.00305 0.00269 0.01556 0.01812 2.17815 A21 2.08651 0.00026 -0.00026 0.00442 0.00403 2.09054 A22 2.11102 0.00224 0.00055 0.01471 0.01522 2.12624 A23 2.11738 0.00118 0.00109 0.00802 0.00906 2.12644 A24 2.05478 -0.00342 -0.00164 -0.02266 -0.02435 2.03043 D1 3.13867 0.00004 -0.00013 0.00655 0.00648 -3.13803 D2 0.01641 -0.00017 0.00072 -0.01157 -0.01091 0.00550 D3 -0.00106 -0.00025 -0.00005 -0.00437 -0.00436 -0.00541 D4 -3.12332 -0.00046 0.00080 -0.02248 -0.02175 3.13812 D5 -2.10561 -0.00033 -0.00049 -0.03983 -0.04038 -2.14599 D6 -0.03900 0.00036 -0.00170 -0.03749 -0.03921 -0.07821 D7 2.07441 -0.00021 -0.00087 -0.03438 -0.03530 2.03911 D8 1.05479 -0.00056 0.00033 -0.05768 -0.05732 0.99747 D9 3.12140 0.00013 -0.00088 -0.05534 -0.05615 3.06525 D10 -1.04837 -0.00045 -0.00005 -0.05223 -0.05225 -1.10062 D11 1.00745 -0.00114 -0.00001 0.00256 0.00255 1.00999 D12 -1.06027 0.00012 0.00115 0.02385 0.02499 -1.03528 D13 3.11613 -0.00022 0.00061 0.01689 0.01751 3.13364 D14 -1.10853 -0.00091 -0.00095 0.00579 0.00485 -1.10368 D15 3.10693 0.00034 0.00021 0.02709 0.02730 3.13423 D16 1.00015 0.00001 -0.00033 0.02013 0.01982 1.01997 D17 3.10713 0.00014 0.00022 0.02426 0.02447 3.13160 D18 1.03941 0.00140 0.00138 0.04555 0.04691 1.08632 D19 -1.06738 0.00106 0.00084 0.03859 0.03944 -1.02794 D20 1.03272 0.00054 -0.00063 0.06028 0.05959 1.09230 D21 -2.08732 0.00014 0.00031 0.02921 0.02961 -2.05771 D22 -3.12741 -0.00035 0.00062 0.05560 0.05603 -3.07138 D23 0.03573 -0.00076 0.00156 0.02453 0.02605 0.06178 D24 -1.06835 0.00090 -0.00092 0.06324 0.06234 -1.00601 D25 2.09480 0.00049 0.00002 0.03217 0.03236 2.12716 D26 0.00303 -0.00051 -0.00557 -0.00802 -0.01348 -0.01045 D27 3.13980 0.00000 -0.00578 0.01110 0.00543 -3.13795 D28 -3.11643 -0.00089 -0.00460 -0.03967 -0.04438 3.12238 D29 0.02034 -0.00038 -0.00481 -0.02055 -0.02547 -0.00513 Item Value Threshold Converged? Maximum Force 0.004618 0.000450 NO RMS Force 0.001804 0.000300 NO Maximum Displacement 0.099792 0.001800 NO RMS Displacement 0.032966 0.001200 NO Predicted change in Energy=-6.982308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612570 0.397179 1.532612 2 1 0 -2.148300 -0.136921 2.341464 3 1 0 -3.685726 0.397270 1.516025 4 6 0 -1.904313 1.024947 0.618282 5 1 0 -2.403901 1.552948 -0.176542 6 6 0 -0.396301 1.072434 0.579084 7 1 0 -0.057531 2.104519 0.589150 8 1 0 0.010061 0.580945 1.457204 9 6 0 0.157065 0.387542 -0.696019 10 1 0 -0.257200 0.872530 -1.573968 11 1 0 -0.176271 -0.646638 -0.700984 12 6 0 1.664859 0.442075 -0.745506 13 1 0 2.172607 -0.074282 0.051806 14 6 0 2.364011 1.053672 -1.677542 15 1 0 1.891780 1.563817 -2.497120 16 1 0 3.437266 1.059601 -1.667898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074734 0.000000 3 H 1.073284 1.824935 0.000000 4 C 1.315949 2.092565 2.091256 0.000000 5 H 2.073777 3.043246 2.417323 1.077087 0.000000 6 C 2.505401 2.763698 3.486262 1.509269 2.198255 7 H 3.214554 3.530719 4.115531 2.139376 2.529025 8 H 2.630142 2.440444 3.700815 2.136763 3.072641 9 C 3.554963 3.849165 4.433991 2.526450 2.861219 10 H 3.927413 4.463840 4.639906 2.746302 2.650301 11 H 3.466130 3.661311 4.280321 2.742406 3.174201 12 C 4.846467 4.940122 5.809070 3.865055 4.255886 13 H 5.031201 4.890470 6.056927 4.260338 4.862555 14 C 5.958391 6.158804 6.872339 4.846671 5.023471 15 H 6.155400 6.528909 6.969558 4.940287 4.882425 16 H 6.876233 6.978911 7.830266 5.810360 6.048700 6 7 8 9 10 6 C 0.000000 7 H 1.086308 0.000000 8 H 1.085258 1.754812 0.000000 9 C 1.549573 2.155393 2.166883 0.000000 10 H 2.166783 2.497347 3.056870 1.085184 0.000000 11 H 2.154575 3.040955 2.489870 1.086584 1.754002 12 C 2.529876 2.740739 2.758546 1.509592 2.136809 13 H 2.862213 3.163768 2.661028 2.198848 3.073037 14 C 3.565394 3.479372 3.948567 2.505539 2.629502 15 H 3.865204 3.690153 4.488160 2.763481 2.438893 16 H 4.443571 4.289490 4.662736 3.486536 3.700391 11 12 13 14 15 11 H 0.000000 12 C 2.139401 0.000000 13 H 2.532096 1.077098 0.000000 14 C 3.209010 1.315885 2.073538 0.000000 15 H 3.519808 2.092355 3.042903 1.074690 0.000000 16 H 4.111426 2.091308 2.417113 1.073315 1.824931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.967067 -0.202742 0.157098 2 1 0 2.996217 -1.275542 0.214564 3 1 0 3.882455 0.311082 0.380676 4 6 0 1.871828 0.444916 -0.178625 5 1 0 1.880410 1.520784 -0.229150 6 6 0 0.552160 -0.208121 -0.510156 7 1 0 0.230632 0.089530 -1.504184 8 1 0 0.664885 -1.287503 -0.506903 9 6 0 -0.548393 0.197153 0.502619 10 1 0 -0.654008 1.277177 0.506699 11 1 0 -0.228883 -0.107861 1.495365 12 6 0 -1.873337 -0.444779 0.168981 13 1 0 -1.888076 -1.521124 0.206459 14 6 0 -2.969180 0.213355 -0.143336 15 1 0 -2.996110 1.287285 -0.173489 16 1 0 -3.888384 -0.292523 -0.369515 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2075026 1.3568798 1.3376926 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9845202633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.016491 -0.000965 -0.000182 Ang= -1.89 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=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692473158 A.U. after 11 cycles NFock= 11 Conv=0.15D-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 -0.000178285 0.000070227 0.000070400 2 1 -0.000046373 0.000089602 -0.000041164 3 1 -0.000076098 -0.000481989 -0.000223542 4 6 0.000466419 0.001425193 0.000488675 5 1 -0.000197765 -0.000265627 0.000083624 6 6 -0.000337414 -0.000297798 0.000868015 7 1 -0.000286207 -0.000402716 0.000103655 8 1 0.000120893 0.000485783 -0.000140003 9 6 0.000486517 -0.000105065 -0.001116510 10 1 -0.000049987 -0.000330560 0.000098338 11 1 0.000316191 0.000525806 -0.000072142 12 6 -0.000685112 -0.002041742 -0.000596012 13 1 0.000149735 0.000815542 0.000306899 14 6 0.000221158 -0.000217736 -0.000263413 15 1 0.000045734 0.000421130 0.000318762 16 1 0.000050594 0.000309948 0.000114416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041742 RMS 0.000515545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001461605 RMS 0.000305917 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.34D-04 DEPred=-6.98D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 8.4853D-01 6.2303D-01 Trust test= 9.08D-01 RLast= 2.08D-01 DXMaxT set to 6.23D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00238 0.01262 0.01376 Eigenvalues --- 0.02681 0.02682 0.02746 0.02999 0.04032 Eigenvalues --- 0.04083 0.05244 0.05369 0.08975 0.09133 Eigenvalues --- 0.12573 0.12639 0.14528 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16084 0.20353 0.21992 Eigenvalues --- 0.22000 0.23077 0.27415 0.28519 0.29824 Eigenvalues --- 0.36932 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37286 0.37370 Eigenvalues --- 0.53930 0.58393 RFO step: Lambda=-1.63987102D-04 EMin= 2.33846527D-03 Quartic linear search produced a step of -0.04860. Iteration 1 RMS(Cart)= 0.02350874 RMS(Int)= 0.00027897 Iteration 2 RMS(Cart)= 0.00046662 RMS(Int)= 0.00005975 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03095 -0.00010 -0.00022 0.00046 0.00024 2.03119 R2 2.02821 0.00008 -0.00001 0.00024 0.00022 2.02844 R3 2.48678 0.00018 -0.00013 0.00081 0.00068 2.48746 R4 2.03540 -0.00010 -0.00029 0.00066 0.00037 2.03577 R5 2.85211 0.00002 0.00093 -0.00291 -0.00198 2.85013 R6 2.05283 -0.00047 -0.00018 -0.00066 -0.00084 2.05199 R7 2.05084 -0.00029 -0.00026 0.00009 -0.00018 2.05066 R8 2.92827 0.00146 0.00055 0.00310 0.00365 2.93192 R9 2.05070 -0.00021 -0.00026 0.00027 0.00001 2.05071 R10 2.05335 -0.00060 -0.00023 -0.00081 -0.00104 2.05231 R11 2.85272 -0.00024 0.00083 -0.00342 -0.00260 2.85012 R12 2.03542 -0.00009 -0.00026 0.00059 0.00033 2.03575 R13 2.48666 0.00029 -0.00008 0.00085 0.00076 2.48742 R14 2.03087 -0.00006 -0.00019 0.00045 0.00026 2.03113 R15 2.02827 0.00005 -0.00002 0.00018 0.00017 2.02844 A1 2.03042 -0.00006 0.00119 -0.00413 -0.00296 2.02745 A2 2.12644 -0.00005 -0.00078 0.00222 0.00142 2.12786 A3 2.12630 0.00011 -0.00041 0.00201 0.00157 2.12787 A4 2.09086 -0.00034 -0.00021 -0.00128 -0.00158 2.08928 A5 2.17830 0.00011 -0.00084 0.00309 0.00216 2.18046 A6 2.01402 0.00023 0.00104 -0.00186 -0.00092 2.01311 A7 1.91904 -0.00027 -0.00014 -0.00237 -0.00250 1.91653 A8 1.91650 0.00006 -0.00120 0.00594 0.00474 1.92124 A9 1.94365 0.00030 0.00036 0.00073 0.00108 1.94473 A10 1.88179 -0.00010 0.00061 -0.00447 -0.00386 1.87793 A11 1.89250 0.00004 0.00008 -0.00040 -0.00032 1.89218 A12 1.90915 -0.00004 0.00031 0.00032 0.00061 1.90976 A13 1.90909 0.00007 0.00044 -0.00012 0.00031 1.90940 A14 1.89113 0.00021 0.00016 0.00015 0.00031 1.89144 A15 1.94732 -0.00022 0.00060 -0.00272 -0.00213 1.94519 A16 1.88027 -0.00012 0.00062 -0.00316 -0.00253 1.87774 A17 1.91625 0.00020 -0.00113 0.00583 0.00470 1.92095 A18 1.91839 -0.00014 -0.00068 -0.00008 -0.00076 1.91763 A19 2.01447 0.00017 0.00107 -0.00218 -0.00137 2.01310 A20 2.17815 0.00012 -0.00088 0.00336 0.00223 2.18037 A21 2.09054 -0.00029 -0.00020 -0.00089 -0.00134 2.08920 A22 2.12624 0.00000 -0.00074 0.00243 0.00161 2.12785 A23 2.12644 0.00008 -0.00044 0.00194 0.00142 2.12786 A24 2.03043 -0.00007 0.00118 -0.00410 -0.00299 2.02743 D1 -3.13803 -0.00015 -0.00031 -0.01205 -0.01236 3.13279 D2 0.00550 0.00024 0.00053 0.01450 0.01503 0.02053 D3 -0.00541 0.00025 0.00021 0.00060 0.00081 -0.00460 D4 3.13812 0.00065 0.00106 0.02715 0.02820 -3.11687 D5 -2.14599 -0.00013 0.00196 -0.03874 -0.03678 -2.18276 D6 -0.07821 -0.00039 0.00191 -0.04204 -0.04014 -0.11835 D7 2.03911 -0.00020 0.00172 -0.03714 -0.03542 2.00369 D8 0.99747 0.00025 0.00279 -0.01324 -0.01046 0.98701 D9 3.06525 -0.00001 0.00273 -0.01655 -0.01382 3.05142 D10 -1.10062 0.00018 0.00254 -0.01164 -0.00910 -1.10972 D11 1.00999 -0.00015 -0.00012 0.00565 0.00553 1.01552 D12 -1.03528 -0.00016 -0.00121 0.00941 0.00820 -1.02709 D13 3.13364 0.00001 -0.00085 0.01112 0.01027 -3.13928 D14 -1.10368 -0.00003 -0.00024 0.00840 0.00817 -1.09551 D15 3.13423 -0.00004 -0.00133 0.01217 0.01084 -3.13812 D16 1.01997 0.00013 -0.00096 0.01387 0.01291 1.03288 D17 3.13160 0.00010 -0.00119 0.01381 0.01262 -3.13897 D18 1.08632 0.00008 -0.00228 0.01757 0.01529 1.10161 D19 -1.02794 0.00025 -0.00192 0.01928 0.01736 -1.01058 D20 1.09230 -0.00025 -0.00290 0.01392 0.01103 1.10333 D21 -2.05771 0.00037 -0.00144 0.05538 0.05394 -2.00378 D22 -3.07138 -0.00017 -0.00272 0.01594 0.01322 -3.05816 D23 0.06178 0.00045 -0.00127 0.05740 0.05613 0.11792 D24 -1.00601 -0.00028 -0.00303 0.01555 0.01252 -0.99349 D25 2.12716 0.00034 -0.00157 0.05702 0.05543 2.18259 D26 -0.01045 0.00013 0.00066 -0.00999 -0.00934 -0.01979 D27 -3.13795 -0.00060 -0.00026 -0.03282 -0.03309 3.11214 D28 3.12238 0.00078 0.00216 0.03315 0.03531 -3.12550 D29 -0.00513 0.00005 0.00124 0.01032 0.01156 0.00643 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.063320 0.001800 NO RMS Displacement 0.023656 0.001200 NO Predicted change in Energy=-8.518946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601815 0.398318 1.533157 2 1 0 -2.133930 -0.141388 2.336353 3 1 0 -3.674898 0.381216 1.513364 4 6 0 -1.899109 1.039549 0.623382 5 1 0 -2.404897 1.562421 -0.171176 6 6 0 -0.392524 1.083123 0.568286 7 1 0 -0.054438 2.114939 0.555642 8 1 0 0.026370 0.611422 1.451241 9 6 0 0.148902 0.374393 -0.701250 10 1 0 -0.268128 0.848063 -1.584064 11 1 0 -0.192571 -0.656496 -0.689692 12 6 0 1.655609 0.414810 -0.755318 13 1 0 2.159731 -0.104561 0.042571 14 6 0 2.360174 1.055212 -1.664211 15 1 0 1.893885 1.596990 -2.466899 16 1 0 3.433176 1.073626 -1.641339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074859 0.000000 3 H 1.073402 1.823461 0.000000 4 C 1.316307 2.093805 2.092581 0.000000 5 H 2.073322 3.043697 2.417814 1.077284 0.000000 6 C 2.506172 2.767306 3.487094 1.508222 2.196856 7 H 3.223577 3.547707 4.126833 2.136320 2.521547 8 H 2.638083 2.452966 3.708941 2.139185 3.073711 9 C 3.543951 3.834629 4.418824 2.528129 2.866056 10 H 3.919876 4.453077 4.627968 2.751288 2.659387 11 H 3.443566 3.631963 4.249341 2.740986 3.175978 12 C 4.833534 4.922234 5.793302 3.863565 4.259806 13 H 5.014684 4.868091 6.036730 4.256820 4.864190 14 C 5.939361 6.134602 6.853711 4.834752 5.019195 15 H 6.135844 6.505111 6.952117 4.924163 4.873506 16 H 6.852341 6.949169 7.807451 5.793392 6.040148 6 7 8 9 10 6 C 0.000000 7 H 1.085866 0.000000 8 H 1.085165 1.751910 0.000000 9 C 1.551504 2.156531 2.168966 0.000000 10 H 2.168718 2.495792 3.058725 1.085190 0.000000 11 H 2.156099 3.041511 2.497827 1.086034 1.751944 12 C 2.528521 2.744689 2.749905 1.508219 2.138993 13 H 2.863734 3.176785 2.654846 2.196839 3.073749 14 C 3.544316 3.446901 3.917861 2.506100 2.637671 15 H 3.834589 3.633178 4.450929 2.767169 2.452466 16 H 4.417976 4.251413 4.624284 3.486997 3.708613 11 12 13 14 15 11 H 0.000000 12 C 2.137235 0.000000 13 H 2.524711 1.077271 0.000000 14 C 3.224305 1.316288 2.073248 0.000000 15 H 3.548234 2.093760 3.043582 1.074828 0.000000 16 H 4.128558 2.092562 2.417714 1.073403 1.823424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957791 -0.217281 0.147390 2 1 0 2.979970 -1.291769 0.164840 3 1 0 3.872214 0.279351 0.410789 4 6 0 1.870379 0.451215 -0.174031 5 1 0 1.885759 1.528387 -0.172072 6 6 0 0.543849 -0.174834 -0.524906 7 1 0 0.213214 0.183085 -1.495308 8 1 0 0.646511 -1.253140 -0.590485 9 6 0 -0.543976 0.176990 0.523912 10 1 0 -0.648235 1.255299 0.587297 11 1 0 -0.211006 -0.178122 1.494735 12 6 0 -1.869988 -0.451419 0.175318 13 1 0 -1.882355 -1.528602 0.169230 14 6 0 -2.958527 0.215167 -0.146178 15 1 0 -2.981888 1.289559 -0.166014 16 1 0 -3.871358 -0.283079 -0.412041 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9391310 1.3630128 1.3458293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0924076618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.020429 -0.000354 0.000376 Ang= -2.34 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=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692504663 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 0.000091874 -0.000426706 -0.000112798 2 1 0.000195697 0.000339257 -0.000069964 3 1 -0.000006751 0.000385910 -0.000018882 4 6 -0.000497693 -0.000958888 -0.000735716 5 1 -0.000124455 0.000183243 0.000486013 6 6 0.000612383 0.000885115 0.001227944 7 1 0.000226226 -0.000164153 -0.000182945 8 1 -0.000301186 -0.000023244 -0.000152580 9 6 -0.000720439 -0.001016042 -0.001335111 10 1 0.000284135 -0.000022657 0.000147326 11 1 -0.000064166 0.000234775 0.000164173 12 6 0.000437416 0.001356986 0.001079945 13 1 0.000135250 -0.000458450 -0.000648122 14 6 -0.000078532 0.000707582 0.000291405 15 1 -0.000199973 -0.000524457 -0.000084434 16 1 0.000010214 -0.000498270 -0.000056253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356986 RMS 0.000538769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662829 RMS 0.000257902 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= -3.15D-05 DEPred=-8.52D-05 R= 3.70D-01 Trust test= 3.70D-01 RLast= 1.39D-01 DXMaxT set to 6.23D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00202 0.00237 0.00239 0.01263 0.01746 Eigenvalues --- 0.02653 0.02681 0.02914 0.03645 0.04077 Eigenvalues --- 0.04295 0.05289 0.05375 0.08989 0.09081 Eigenvalues --- 0.12637 0.12959 0.14798 0.15995 0.16000 Eigenvalues --- 0.16000 0.16011 0.16119 0.19998 0.21961 Eigenvalues --- 0.22003 0.23200 0.27355 0.28519 0.29785 Eigenvalues --- 0.36934 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37337 Eigenvalues --- 0.53928 0.58377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.44807828D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61644 0.38356 Iteration 1 RMS(Cart)= 0.00454494 RMS(Int)= 0.00003148 Iteration 2 RMS(Cart)= 0.00003760 RMS(Int)= 0.00001359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03119 -0.00014 -0.00009 -0.00028 -0.00037 2.03082 R2 2.02844 0.00000 -0.00009 0.00010 0.00002 2.02845 R3 2.48746 -0.00043 -0.00026 -0.00030 -0.00056 2.48690 R4 2.03577 -0.00021 -0.00014 -0.00038 -0.00053 2.03524 R5 2.85013 0.00034 0.00076 0.00048 0.00124 2.85136 R6 2.05199 -0.00008 0.00032 -0.00066 -0.00034 2.05165 R7 2.05066 -0.00023 0.00007 -0.00065 -0.00058 2.05008 R8 2.93192 0.00039 -0.00140 0.00303 0.00163 2.93354 R9 2.05071 -0.00024 0.00000 -0.00057 -0.00057 2.05014 R10 2.05231 -0.00020 0.00040 -0.00099 -0.00059 2.05172 R11 2.85012 0.00030 0.00100 0.00001 0.00101 2.85113 R12 2.03575 -0.00020 -0.00013 -0.00036 -0.00048 2.03526 R13 2.48742 -0.00040 -0.00029 -0.00019 -0.00048 2.48695 R14 2.03113 -0.00011 -0.00010 -0.00021 -0.00031 2.03082 R15 2.02844 0.00000 -0.00006 0.00007 0.00001 2.02845 A1 2.02745 0.00035 0.00114 0.00081 0.00195 2.02940 A2 2.12786 -0.00023 -0.00054 -0.00080 -0.00135 2.12651 A3 2.12787 -0.00012 -0.00060 0.00001 -0.00060 2.12727 A4 2.08928 -0.00008 0.00061 -0.00134 -0.00072 2.08857 A5 2.18046 -0.00033 -0.00083 -0.00043 -0.00124 2.17922 A6 2.01311 0.00042 0.00035 0.00179 0.00216 2.01527 A7 1.91653 0.00037 0.00096 0.00078 0.00174 1.91828 A8 1.92124 -0.00010 -0.00182 0.00012 -0.00170 1.91954 A9 1.94473 -0.00033 -0.00042 -0.00026 -0.00068 1.94406 A10 1.87793 0.00003 0.00148 -0.00057 0.00091 1.87885 A11 1.89218 -0.00015 0.00012 -0.00068 -0.00056 1.89162 A12 1.90976 0.00018 -0.00024 0.00060 0.00036 1.91013 A13 1.90940 0.00022 -0.00012 0.00079 0.00067 1.91007 A14 1.89144 -0.00003 -0.00012 0.00013 0.00001 1.89144 A15 1.94519 -0.00044 0.00082 -0.00195 -0.00113 1.94406 A16 1.87774 0.00001 0.00097 0.00016 0.00113 1.87887 A17 1.92095 -0.00005 -0.00180 0.00031 -0.00149 1.91946 A18 1.91763 0.00032 0.00029 0.00063 0.00093 1.91856 A19 2.01310 0.00042 0.00052 0.00161 0.00219 2.01529 A20 2.18037 -0.00033 -0.00085 -0.00040 -0.00120 2.17918 A21 2.08920 -0.00008 0.00051 -0.00119 -0.00062 2.08859 A22 2.12785 -0.00023 -0.00062 -0.00066 -0.00127 2.12658 A23 2.12786 -0.00012 -0.00055 -0.00009 -0.00064 2.12723 A24 2.02743 0.00035 0.00115 0.00079 0.00194 2.02937 D1 3.13279 0.00036 0.00474 0.00567 0.01041 -3.13999 D2 0.02053 0.00004 -0.00576 0.00484 -0.00092 0.01961 D3 -0.00460 -0.00010 -0.00031 0.00209 0.00177 -0.00283 D4 -3.11687 -0.00043 -0.01082 0.00126 -0.00955 -3.12642 D5 -2.18276 0.00002 0.01411 -0.01512 -0.00101 -2.18377 D6 -0.11835 0.00022 0.01540 -0.01527 0.00014 -0.11822 D7 2.00369 0.00016 0.01359 -0.01461 -0.00102 2.00267 D8 0.98701 -0.00029 0.00401 -0.01587 -0.01186 0.97515 D9 3.05142 -0.00008 0.00530 -0.01602 -0.01072 3.04070 D10 -1.10972 -0.00014 0.00349 -0.01536 -0.01188 -1.12160 D11 1.01552 0.00022 -0.00212 0.00308 0.00096 1.01648 D12 -1.02709 0.00011 -0.00314 0.00239 -0.00076 -1.02784 D13 -3.13928 0.00002 -0.00394 0.00273 -0.00121 -3.14048 D14 -1.09551 0.00006 -0.00313 0.00272 -0.00041 -1.09592 D15 -3.13812 -0.00005 -0.00416 0.00203 -0.00213 -3.14025 D16 1.03288 -0.00015 -0.00495 0.00237 -0.00258 1.03030 D17 -3.13897 0.00001 -0.00484 0.00346 -0.00138 -3.14035 D18 1.10161 -0.00010 -0.00587 0.00276 -0.00310 1.09851 D19 -1.01058 -0.00020 -0.00666 0.00311 -0.00355 -1.01413 D20 1.10333 0.00025 -0.00423 0.02255 0.01832 1.12165 D21 -2.00378 -0.00023 -0.02069 0.02202 0.00132 -2.00245 D22 -3.05816 0.00019 -0.00507 0.02246 0.01739 -3.04077 D23 0.11792 -0.00029 -0.02153 0.02193 0.00039 0.11831 D24 -0.99349 0.00037 -0.00480 0.02323 0.01843 -0.97506 D25 2.18259 -0.00011 -0.02126 0.02270 0.00143 2.18402 D26 -0.01979 -0.00016 0.00358 -0.00187 0.00170 -0.01808 D27 3.11214 0.00063 0.01269 0.00342 0.01611 3.12825 D28 -3.12550 -0.00066 -0.01354 -0.00247 -0.01601 -3.14151 D29 0.00643 0.00013 -0.00443 0.00282 -0.00160 0.00483 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.013666 0.001800 NO RMS Displacement 0.004550 0.001200 NO Predicted change in Energy=-2.948576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602360 0.396163 1.530875 2 1 0 -2.132295 -0.141577 2.333854 3 1 0 -3.675582 0.383841 1.514916 4 6 0 -1.900963 1.037932 0.620899 5 1 0 -2.408470 1.566938 -0.168105 6 6 0 -0.393723 1.084236 0.568056 7 1 0 -0.055811 2.115896 0.553591 8 1 0 0.022852 0.614038 1.452531 9 6 0 0.150354 0.373072 -0.700038 10 1 0 -0.265282 0.844132 -1.584534 11 1 0 -0.188801 -0.658223 -0.686100 12 6 0 1.657539 0.418024 -0.752101 13 1 0 2.164198 -0.111792 0.036919 14 6 0 2.359938 1.059730 -1.661385 15 1 0 1.890758 1.599542 -2.463493 16 1 0 3.433186 1.069685 -1.645835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074663 0.000000 3 H 1.073411 1.824407 0.000000 4 C 1.316010 2.092599 2.091979 0.000000 5 H 2.072400 3.042219 2.416164 1.077005 0.000000 6 C 2.505702 2.764651 3.486789 1.508877 2.198668 7 H 3.224512 3.546450 4.126367 2.138018 2.521350 8 H 2.635402 2.447926 3.706116 2.138307 3.073403 9 C 3.543296 3.831430 4.420851 2.528797 2.873300 10 H 3.920253 4.450969 4.631264 2.752625 2.668703 11 H 3.442670 3.628253 4.253000 2.741658 3.185372 12 C 4.833135 4.919259 5.795059 3.864239 4.265382 13 H 5.020956 4.872027 6.044266 4.264789 4.875394 14 C 5.937613 6.130679 6.853701 4.833691 5.022436 15 H 6.131167 6.498537 6.949086 4.919962 4.873728 16 H 6.853681 6.948356 7.809949 5.795881 6.046147 6 7 8 9 10 6 C 0.000000 7 H 1.085687 0.000000 8 H 1.084858 1.752101 0.000000 9 C 1.552365 2.156739 2.169764 0.000000 10 H 2.169744 2.496565 3.059366 1.084888 0.000000 11 H 2.156633 3.041424 2.497436 1.085722 1.752171 12 C 2.528701 2.742839 2.751549 1.508753 2.138165 13 H 2.873247 3.187160 2.667611 2.198582 3.073315 14 C 3.543114 3.443465 3.918812 2.505583 2.635178 15 H 3.830754 3.627471 4.449217 2.764598 2.447799 16 H 4.421171 4.255013 4.630104 3.486658 3.705846 11 12 13 14 15 11 H 0.000000 12 C 2.138138 0.000000 13 H 2.521497 1.077015 0.000000 14 C 3.224688 1.316035 2.072442 0.000000 15 H 3.546998 2.092663 3.042284 1.074664 0.000000 16 H 4.126203 2.091972 2.416171 1.073407 1.824389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957035 -0.218968 0.146765 2 1 0 2.976643 -1.293426 0.154247 3 1 0 3.873832 0.274861 0.407204 4 6 0 1.870694 0.453399 -0.168936 5 1 0 1.890707 1.530215 -0.166514 6 6 0 0.544049 -0.170041 -0.526769 7 1 0 0.212012 0.196467 -1.493278 8 1 0 0.648840 -1.247218 -0.601755 9 6 0 -0.544197 0.171175 0.526384 10 1 0 -0.649835 1.248367 0.600419 11 1 0 -0.211367 -0.194196 1.493090 12 6 0 -1.870354 -0.453486 0.169396 13 1 0 -1.889602 -1.530327 0.167863 14 6 0 -2.957205 0.217882 -0.146781 15 1 0 -2.977202 1.292315 -0.156648 16 1 0 -3.874155 -0.276824 -0.404989 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9235608 1.3632511 1.3460243 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0855069445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004077 0.000030 0.000132 Ang= -0.47 deg. Keep R1 ints in memory in canonical form, NReq=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534103 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066702 -0.000073011 0.000238423 2 1 0.000047543 -0.000040487 -0.000047900 3 1 0.000023893 0.000030295 -0.000049056 4 6 -0.000007727 0.000103123 -0.000259203 5 1 -0.000006050 -0.000061787 0.000004236 6 6 -0.000013321 0.000263080 0.000395095 7 1 0.000051372 -0.000072672 -0.000110581 8 1 -0.000045889 -0.000090337 -0.000082342 9 6 -0.000097851 -0.000185848 -0.000356960 10 1 0.000038104 0.000067165 0.000099549 11 1 0.000003757 0.000085242 0.000097252 12 6 0.000074097 -0.000083420 0.000243438 13 1 0.000007746 0.000003210 -0.000056897 14 6 0.000065013 0.000032844 -0.000226181 15 1 -0.000052638 -0.000020506 0.000013335 16 1 -0.000021346 0.000043110 0.000097793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395095 RMS 0.000126822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156268 RMS 0.000059999 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= -2.94D-05 DEPred=-2.95D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 1.0478D+00 1.4040D-01 Trust test= 9.98D-01 RLast= 4.68D-02 DXMaxT set to 6.23D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00239 0.01261 0.01739 Eigenvalues --- 0.02681 0.02704 0.02946 0.03976 0.04084 Eigenvalues --- 0.04340 0.05296 0.05360 0.08926 0.08997 Eigenvalues --- 0.12625 0.12783 0.14767 0.15975 0.15999 Eigenvalues --- 0.16000 0.16002 0.16062 0.20595 0.21848 Eigenvalues --- 0.22002 0.22426 0.27525 0.28523 0.29394 Eigenvalues --- 0.36610 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37238 0.37344 Eigenvalues --- 0.53930 0.59512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.90367849D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94965 0.02279 0.02755 Iteration 1 RMS(Cart)= 0.00144619 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 0.00001 0.00001 -0.00003 -0.00002 2.03080 R2 2.02845 -0.00002 -0.00001 -0.00006 -0.00007 2.02839 R3 2.48690 0.00014 0.00001 0.00029 0.00029 2.48719 R4 2.03524 -0.00003 0.00002 -0.00014 -0.00013 2.03512 R5 2.85136 0.00001 -0.00001 0.00017 0.00016 2.85153 R6 2.05165 -0.00005 0.00004 -0.00023 -0.00019 2.05146 R7 2.05008 -0.00005 0.00003 -0.00022 -0.00019 2.04989 R8 2.93354 0.00011 -0.00018 0.00064 0.00045 2.93400 R9 2.05014 -0.00007 0.00003 -0.00027 -0.00024 2.04990 R10 2.05172 -0.00008 0.00006 -0.00034 -0.00029 2.05143 R11 2.85113 0.00007 0.00002 0.00034 0.00036 2.85149 R12 2.03526 -0.00004 0.00002 -0.00016 -0.00015 2.03511 R13 2.48695 0.00010 0.00000 0.00024 0.00024 2.48719 R14 2.03082 0.00000 0.00001 -0.00003 -0.00002 2.03080 R15 2.02845 -0.00002 0.00000 -0.00005 -0.00006 2.02839 A1 2.02940 0.00007 -0.00002 0.00063 0.00061 2.03001 A2 2.12651 -0.00003 0.00003 -0.00030 -0.00028 2.12623 A3 2.12727 -0.00004 -0.00001 -0.00032 -0.00033 2.12694 A4 2.08857 0.00005 0.00008 0.00006 0.00014 2.08871 A5 2.17922 -0.00016 0.00000 -0.00085 -0.00085 2.17837 A6 2.01527 0.00010 -0.00008 0.00078 0.00070 2.01597 A7 1.91828 0.00011 -0.00002 0.00113 0.00111 1.91939 A8 1.91954 0.00001 -0.00004 -0.00023 -0.00028 1.91926 A9 1.94406 -0.00007 0.00000 -0.00060 -0.00060 1.94346 A10 1.87885 0.00005 0.00006 0.00096 0.00102 1.87986 A11 1.89162 -0.00007 0.00004 -0.00066 -0.00062 1.89100 A12 1.91013 -0.00002 -0.00004 -0.00055 -0.00059 1.90954 A13 1.91007 -0.00003 -0.00004 -0.00045 -0.00050 1.90957 A14 1.89144 -0.00005 -0.00001 -0.00040 -0.00041 1.89103 A15 1.94406 -0.00005 0.00012 -0.00066 -0.00054 1.94352 A16 1.87887 0.00005 0.00001 0.00098 0.00099 1.87986 A17 1.91946 0.00002 -0.00005 -0.00009 -0.00015 1.91932 A18 1.91856 0.00006 -0.00003 0.00067 0.00065 1.91921 A19 2.01529 0.00010 -0.00007 0.00078 0.00071 2.01600 A20 2.17918 -0.00015 0.00000 -0.00080 -0.00080 2.17837 A21 2.08859 0.00004 0.00007 0.00002 0.00009 2.08868 A22 2.12658 -0.00004 0.00002 -0.00037 -0.00034 2.12623 A23 2.12723 -0.00004 -0.00001 -0.00028 -0.00029 2.12693 A24 2.02937 0.00008 -0.00002 0.00066 0.00064 2.03001 D1 -3.13999 -0.00006 -0.00018 -0.00167 -0.00186 3.14134 D2 0.01961 -0.00005 -0.00037 -0.00090 -0.00127 0.01834 D3 -0.00283 0.00000 -0.00011 -0.00025 -0.00037 -0.00319 D4 -3.12642 0.00001 -0.00030 0.00052 0.00023 -3.12619 D5 -2.18377 -0.00007 0.00106 -0.00286 -0.00180 -2.18557 D6 -0.11822 0.00006 0.00110 -0.00114 -0.00005 -0.11826 D7 2.00267 -0.00001 0.00103 -0.00240 -0.00137 2.00129 D8 0.97515 -0.00006 0.00089 -0.00211 -0.00123 0.97392 D9 3.04070 0.00007 0.00092 -0.00039 0.00053 3.04123 D10 -1.12160 0.00001 0.00085 -0.00165 -0.00080 -1.12240 D11 1.01648 0.00004 -0.00020 0.00008 -0.00012 1.01636 D12 -1.02784 0.00003 -0.00019 -0.00062 -0.00080 -1.02865 D13 -3.14048 0.00001 -0.00022 -0.00078 -0.00100 -3.14149 D14 -1.09592 0.00000 -0.00020 -0.00052 -0.00073 -1.09665 D15 -3.14025 -0.00001 -0.00019 -0.00121 -0.00141 3.14153 D16 1.03030 -0.00003 -0.00023 -0.00138 -0.00160 1.02869 D17 -3.14035 -0.00001 -0.00028 -0.00099 -0.00127 3.14157 D18 1.09851 -0.00002 -0.00027 -0.00168 -0.00195 1.09656 D19 -1.01413 -0.00004 -0.00030 -0.00185 -0.00215 -1.01628 D20 1.12165 0.00000 -0.00123 0.00142 0.00019 1.12184 D21 -2.00245 0.00001 -0.00155 0.00177 0.00022 -2.00223 D22 -3.04077 -0.00006 -0.00124 0.00034 -0.00090 -3.04167 D23 0.11831 -0.00005 -0.00157 0.00070 -0.00087 0.11744 D24 -0.97506 0.00005 -0.00127 0.00190 0.00062 -0.97443 D25 2.18402 0.00006 -0.00160 0.00225 0.00065 2.18467 D26 -0.01808 -0.00001 0.00017 -0.00091 -0.00074 -0.01882 D27 3.12825 -0.00008 0.00010 -0.00257 -0.00247 3.12578 D28 -3.14151 0.00000 -0.00017 -0.00055 -0.00072 3.14096 D29 0.00483 -0.00007 -0.00024 -0.00221 -0.00245 0.00238 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004239 0.001800 NO RMS Displacement 0.001447 0.001200 NO Predicted change in Energy=-1.192041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602069 0.396369 1.530143 2 1 0 -2.131603 -0.143112 2.331703 3 1 0 -3.675255 0.384198 1.513980 4 6 0 -1.900716 1.039087 0.620577 5 1 0 -2.408161 1.568508 -0.168097 6 6 0 -0.393336 1.084574 0.568515 7 1 0 -0.053768 2.115573 0.553412 8 1 0 0.022214 0.613245 1.452747 9 6 0 0.150247 0.372386 -0.699509 10 1 0 -0.265306 0.843677 -1.583763 11 1 0 -0.189249 -0.658622 -0.684402 12 6 0 1.657610 0.417695 -0.751579 13 1 0 2.165027 -0.111357 0.037360 14 6 0 2.359037 1.059526 -1.661708 15 1 0 1.888646 1.597962 -2.464014 16 1 0 3.432218 1.071928 -1.645316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073377 1.824716 0.000000 4 C 1.316166 2.092571 2.091898 0.000000 5 H 2.072566 3.042224 2.416091 1.076937 0.000000 6 C 2.505365 2.763623 3.486462 1.508964 2.199160 7 H 3.225446 3.547023 4.127410 2.138820 2.522503 8 H 2.634366 2.446133 3.705062 2.138108 3.073496 9 C 3.542198 3.828946 4.419744 2.528551 2.873771 10 H 3.918795 4.448336 4.629782 2.751702 2.668580 11 H 3.440772 3.624276 4.251187 2.741223 3.185945 12 C 4.832346 4.917241 5.794249 3.864016 4.265596 13 H 5.021094 4.870938 6.044408 4.265434 4.876290 14 C 5.936351 6.128582 6.852280 4.832674 5.021565 15 H 6.128918 6.495586 6.946556 4.917957 4.871822 16 H 6.852192 6.946158 7.808348 5.794440 6.044733 6 7 8 9 10 6 C 0.000000 7 H 1.085584 0.000000 8 H 1.084757 1.752588 0.000000 9 C 1.552605 2.156417 2.169472 0.000000 10 H 2.169499 2.495993 3.058783 1.084760 0.000000 11 H 2.156429 3.040838 2.495950 1.085570 1.752580 12 C 2.528588 2.741278 2.751692 1.508942 2.138129 13 H 2.873604 3.185683 2.668335 2.199163 3.073539 14 C 3.542610 3.441456 3.919150 2.505343 2.634358 15 H 3.829784 3.625707 4.449073 2.763611 2.446077 16 H 4.419963 4.251552 4.629958 3.486437 3.705073 11 12 13 14 15 11 H 0.000000 12 C 2.138658 0.000000 13 H 2.522509 1.076936 0.000000 14 C 3.225047 1.316162 2.072544 0.000000 15 H 3.546384 2.092569 3.042208 1.074652 0.000000 16 H 4.127128 2.091894 2.416058 1.073377 1.824717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956370 -0.218931 0.146804 2 1 0 2.974863 -1.293391 0.155118 3 1 0 3.873062 0.274722 0.407800 4 6 0 1.870327 0.454087 -0.169189 5 1 0 1.890547 1.530829 -0.166068 6 6 0 0.543942 -0.169863 -0.527464 7 1 0 0.210263 0.197164 -1.493095 8 1 0 0.649426 -1.246879 -0.602341 9 6 0 -0.543832 0.169935 0.526987 10 1 0 -0.649324 1.246951 0.601908 11 1 0 -0.210213 -0.197131 1.492608 12 6 0 -1.870201 -0.454089 0.168875 13 1 0 -1.890274 -1.530833 0.165322 14 6 0 -2.956564 0.218873 -0.146117 15 1 0 -2.975466 1.293335 -0.153212 16 1 0 -3.873144 -0.274832 -0.407414 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9088850 1.3637748 1.3465293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0938220214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000589 -0.000018 0.000022 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535211 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.000020371 -0.000020853 -0.000043595 2 1 -0.000001643 0.000024586 0.000018582 3 1 0.000000528 -0.000006598 0.000001126 4 6 0.000012493 0.000015356 0.000024764 5 1 0.000006617 0.000009688 0.000003709 6 6 -0.000063865 0.000056917 0.000099174 7 1 -0.000014039 -0.000011923 -0.000003167 8 1 0.000000282 -0.000008152 0.000003525 9 6 0.000070419 -0.000086845 -0.000110580 10 1 0.000004115 0.000008804 -0.000001239 11 1 -0.000010866 0.000004924 0.000009055 12 6 0.000000379 -0.000019225 -0.000046140 13 1 -0.000011865 0.000020323 0.000020993 14 6 -0.000014463 0.000025861 0.000040274 15 1 0.000001526 0.000003754 0.000001316 16 1 0.000000012 -0.000016616 -0.000017798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110580 RMS 0.000033584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125851 RMS 0.000018608 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.11D-06 DEPred=-1.19D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 7.42D-03 DXNew= 1.0478D+00 2.2264D-02 Trust test= 9.29D-01 RLast= 7.42D-03 DXMaxT set to 6.23D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00208 0.00238 0.00239 0.01263 0.01762 Eigenvalues --- 0.02681 0.02693 0.03241 0.04001 0.04154 Eigenvalues --- 0.04331 0.05178 0.05365 0.08644 0.09007 Eigenvalues --- 0.12623 0.12751 0.15023 0.15996 0.16000 Eigenvalues --- 0.16001 0.16044 0.16132 0.20294 0.21596 Eigenvalues --- 0.22006 0.22114 0.27770 0.28397 0.29242 Eigenvalues --- 0.36729 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37237 0.37283 0.37347 Eigenvalues --- 0.53939 0.59648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.64069020D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97553 0.06496 -0.01883 -0.02166 Iteration 1 RMS(Cart)= 0.00056631 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 -0.00001 0.00002 0.00001 2.03081 R2 2.02839 0.00000 0.00001 -0.00001 -0.00001 2.02838 R3 2.48719 -0.00003 -0.00002 -0.00001 -0.00003 2.48717 R4 2.03512 0.00000 -0.00001 0.00000 -0.00001 2.03511 R5 2.85153 -0.00004 0.00000 -0.00016 -0.00016 2.85137 R6 2.05146 -0.00002 -0.00003 -0.00003 -0.00005 2.05140 R7 2.04989 0.00001 -0.00002 0.00003 0.00001 2.04990 R8 2.93400 0.00013 0.00013 0.00034 0.00048 2.93448 R9 2.04990 0.00000 -0.00002 0.00001 -0.00001 2.04989 R10 2.05143 0.00000 -0.00004 0.00001 -0.00003 2.05140 R11 2.85149 -0.00002 -0.00002 -0.00006 -0.00008 2.85140 R12 2.03511 0.00000 -0.00001 0.00000 -0.00001 2.03511 R13 2.48719 -0.00002 -0.00001 -0.00001 -0.00002 2.48717 R14 2.03080 0.00000 -0.00001 0.00001 0.00001 2.03080 R15 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02838 A1 2.03001 0.00000 0.00000 -0.00001 -0.00001 2.03000 A2 2.12623 0.00000 -0.00002 0.00001 -0.00001 2.12622 A3 2.12694 0.00001 0.00002 0.00000 0.00002 2.12695 A4 2.08871 0.00001 -0.00007 0.00015 0.00008 2.08879 A5 2.17837 -0.00001 0.00002 -0.00011 -0.00009 2.17828 A6 2.01597 0.00000 0.00005 -0.00004 0.00001 2.01598 A7 1.91939 -0.00001 -0.00001 0.00006 0.00005 1.91944 A8 1.91926 0.00000 0.00004 -0.00001 0.00003 1.91929 A9 1.94346 0.00000 0.00001 -0.00010 -0.00009 1.94337 A10 1.87986 0.00000 -0.00007 0.00022 0.00015 1.88001 A11 1.89100 0.00000 -0.00001 -0.00006 -0.00008 1.89093 A12 1.90954 0.00000 0.00004 -0.00010 -0.00006 1.90948 A13 1.90957 0.00000 0.00005 -0.00016 -0.00011 1.90946 A14 1.89103 -0.00001 0.00002 -0.00011 -0.00009 1.89094 A15 1.94352 -0.00001 -0.00008 -0.00009 -0.00017 1.94335 A16 1.87986 0.00000 -0.00003 0.00018 0.00015 1.88001 A17 1.91932 0.00000 0.00005 -0.00008 -0.00004 1.91928 A18 1.91921 0.00002 0.00001 0.00027 0.00027 1.91948 A19 2.01600 -0.00001 0.00004 -0.00008 -0.00004 2.01596 A20 2.17837 0.00000 0.00002 -0.00007 -0.00006 2.17832 A21 2.08868 0.00001 -0.00006 0.00015 0.00009 2.08877 A22 2.12623 0.00000 -0.00001 -0.00001 -0.00002 2.12622 A23 2.12693 0.00001 0.00001 0.00001 0.00002 2.12696 A24 2.03001 0.00000 0.00000 -0.00001 -0.00001 2.03000 D1 3.14134 0.00002 0.00020 0.00051 0.00071 -3.14113 D2 0.01834 0.00003 0.00032 0.00066 0.00098 0.01933 D3 -0.00319 0.00000 0.00010 -0.00014 -0.00004 -0.00323 D4 -3.12619 0.00001 0.00022 0.00002 0.00024 -3.12595 D5 -2.18557 0.00000 -0.00079 0.00069 -0.00010 -2.18568 D6 -0.11826 0.00000 -0.00086 0.00099 0.00013 -0.11814 D7 2.00129 0.00000 -0.00078 0.00079 0.00002 2.00131 D8 0.97392 0.00000 -0.00068 0.00084 0.00016 0.97408 D9 3.04123 0.00000 -0.00075 0.00114 0.00039 3.04162 D10 -1.12240 0.00000 -0.00066 0.00094 0.00028 -1.12212 D11 1.01636 0.00000 0.00016 -0.00023 -0.00007 1.01629 D12 -1.02865 0.00000 0.00017 -0.00030 -0.00013 -1.02878 D13 -3.14149 -0.00001 0.00020 -0.00050 -0.00031 3.14139 D14 -1.09665 0.00001 0.00018 -0.00020 -0.00003 -1.09667 D15 3.14153 0.00001 0.00018 -0.00027 -0.00009 3.14144 D16 1.02869 0.00000 0.00021 -0.00048 -0.00026 1.02843 D17 3.14157 0.00000 0.00025 -0.00037 -0.00012 3.14144 D18 1.09656 0.00000 0.00025 -0.00044 -0.00019 1.09637 D19 -1.01628 -0.00001 0.00028 -0.00065 -0.00036 -1.01664 D20 1.12184 0.00000 0.00098 -0.00056 0.00042 1.12226 D21 -2.00223 0.00001 0.00122 -0.00003 0.00119 -2.00104 D22 -3.04167 -0.00001 0.00101 -0.00088 0.00013 -3.04153 D23 0.11744 0.00000 0.00125 -0.00035 0.00091 0.11835 D24 -0.97443 0.00000 0.00100 -0.00055 0.00046 -0.97398 D25 2.18467 0.00001 0.00124 -0.00001 0.00123 2.18590 D26 -0.01882 0.00000 -0.00012 -0.00037 -0.00048 -0.01930 D27 3.12578 0.00001 0.00000 0.00011 0.00011 3.12588 D28 3.14096 0.00001 0.00013 0.00019 0.00032 3.14129 D29 0.00238 0.00003 0.00025 0.00067 0.00091 0.00329 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001921 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-9.457871D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601966 0.396610 1.530093 2 1 0 -2.131556 -0.142095 2.332213 3 1 0 -3.675146 0.384376 1.513844 4 6 0 -1.900561 1.039137 0.620451 5 1 0 -2.407878 1.568340 -0.168447 6 6 0 -0.393254 1.084357 0.568474 7 1 0 -0.053469 2.115252 0.553168 8 1 0 0.022198 0.612947 1.452713 9 6 0 0.150244 0.371808 -0.699694 10 1 0 -0.265337 0.843134 -1.583912 11 1 0 -0.189407 -0.659131 -0.684327 12 6 0 1.657555 0.417284 -0.751789 13 1 0 2.165003 -0.111894 0.037040 14 6 0 2.358822 1.060088 -1.661343 15 1 0 1.888288 1.598898 -2.463318 16 1 0 3.432002 1.072527 -1.645117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074656 0.000000 3 H 1.073374 1.824711 0.000000 4 C 1.316152 2.092558 2.091892 0.000000 5 H 2.072597 3.042243 2.416162 1.076934 0.000000 6 C 2.505217 2.763450 3.486333 1.508881 2.199091 7 H 3.225360 3.546698 4.127394 2.138762 2.522516 8 H 2.634203 2.445867 3.704907 2.138060 3.073468 9 C 3.542206 3.829252 4.419674 2.528619 2.873656 10 H 3.918704 4.448538 4.629617 2.751653 2.668323 11 H 3.440738 3.624746 4.251028 2.741278 3.185808 12 C 4.832280 4.917453 5.794125 3.863928 4.265322 13 H 5.021133 4.871258 6.044384 4.265449 4.876131 14 C 5.935898 6.128396 6.851801 4.832119 5.020806 15 H 6.128230 6.495177 6.945839 4.917148 4.870772 16 H 6.851831 6.946052 7.807954 5.793975 6.044054 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084761 1.752663 0.000000 9 C 1.552858 2.156562 2.169655 0.000000 10 H 2.169636 2.496053 3.058882 1.084757 0.000000 11 H 2.156575 3.040900 2.495977 1.085557 1.752661 12 C 2.528616 2.741096 2.751819 1.508897 2.138059 13 H 2.873695 3.185622 2.668546 2.199091 3.073454 14 C 3.542118 3.440433 3.918813 2.505257 2.634251 15 H 3.829093 3.624394 4.448561 2.763497 2.445943 16 H 4.419583 4.250675 4.629744 3.486369 3.704954 11 12 13 14 15 11 H 0.000000 12 C 2.138806 0.000000 13 H 2.522516 1.076933 0.000000 14 C 3.225484 1.316153 2.072586 0.000000 15 H 3.546875 2.092554 3.042232 1.074655 0.000000 16 H 4.127513 2.091898 2.416153 1.073375 1.824711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956266 -0.218884 0.146453 2 1 0 2.975063 -1.293353 0.153469 3 1 0 3.872916 0.274700 0.407716 4 6 0 1.870148 0.454191 -0.169101 5 1 0 1.890156 1.530932 -0.165329 6 6 0 0.543872 -0.169785 -0.527385 7 1 0 0.209904 0.197593 -1.492750 8 1 0 0.649443 -1.246776 -0.602565 9 6 0 -0.543881 0.169601 0.527593 10 1 0 -0.649328 1.246593 0.602866 11 1 0 -0.209996 -0.197906 1.492939 12 6 0 -1.870229 -0.454164 0.169138 13 1 0 -1.890385 -1.530901 0.165346 14 6 0 -2.956193 0.219046 -0.146663 15 1 0 -2.974813 1.293516 -0.153807 16 1 0 -3.872861 -0.274419 -0.408094 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037493 1.3639177 1.3466976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0962111439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 -0.000002 0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535292 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 -0.000004482 0.000026562 0.000005768 2 1 -0.000001900 -0.000008801 -0.000008176 3 1 -0.000002569 -0.000007194 0.000000859 4 6 -0.000000231 -0.000015754 0.000006901 5 1 0.000000370 -0.000001268 -0.000000920 6 6 -0.000009831 0.000011601 0.000014505 7 1 0.000001743 -0.000000455 0.000000224 8 1 0.000004845 0.000003032 -0.000001421 9 6 0.000018440 -0.000005416 -0.000017875 10 1 -0.000006015 -0.000002028 -0.000002008 11 1 0.000001202 0.000001608 -0.000000631 12 6 -0.000002997 0.000013369 0.000004525 13 1 0.000000689 -0.000004413 -0.000001356 14 6 -0.000002554 -0.000021691 -0.000003617 15 1 0.000002065 0.000004720 0.000003508 16 1 0.000001226 0.000006129 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026562 RMS 0.000008266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022251 RMS 0.000004759 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.11D-08 DEPred=-9.46D-08 R= 8.58D-01 Trust test= 8.58D-01 RLast= 2.83D-03 DXMaxT set to 6.23D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00209 0.00238 0.00243 0.01266 0.01944 Eigenvalues --- 0.02663 0.02865 0.03283 0.04002 0.04152 Eigenvalues --- 0.04748 0.05221 0.05366 0.08261 0.09026 Eigenvalues --- 0.12687 0.12807 0.14973 0.15987 0.15998 Eigenvalues --- 0.16000 0.16004 0.16116 0.20386 0.21057 Eigenvalues --- 0.22036 0.22152 0.26426 0.28033 0.28781 Eigenvalues --- 0.36641 0.37194 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37252 0.37261 0.37367 Eigenvalues --- 0.53949 0.59509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.50093299D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82338 0.17609 0.00877 -0.00266 -0.00558 Iteration 1 RMS(Cart)= 0.00017390 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00000 0.00000 0.00000 0.00000 2.03080 R2 2.02838 0.00000 0.00000 0.00000 0.00001 2.02839 R3 2.48717 0.00000 0.00000 -0.00001 -0.00001 2.48716 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85137 0.00001 0.00003 -0.00002 0.00001 2.85138 R6 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R7 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R8 2.93448 0.00002 -0.00005 0.00015 0.00010 2.93457 R9 2.04989 0.00000 0.00000 0.00001 0.00001 2.04990 R10 2.05140 0.00000 -0.00001 0.00000 0.00000 2.05140 R11 2.85140 0.00000 0.00001 -0.00002 -0.00002 2.85139 R12 2.03511 0.00000 0.00000 0.00001 0.00000 2.03511 R13 2.48717 0.00000 0.00000 -0.00002 -0.00001 2.48716 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.03000 0.00000 0.00000 -0.00003 -0.00003 2.02998 A2 2.12622 0.00000 0.00000 0.00000 -0.00001 2.12622 A3 2.12695 0.00001 0.00000 0.00003 0.00003 2.12699 A4 2.08879 -0.00001 -0.00003 0.00001 -0.00002 2.08876 A5 2.17828 0.00001 0.00002 0.00004 0.00005 2.17833 A6 2.01598 -0.00001 0.00001 -0.00004 -0.00003 2.01595 A7 1.91944 0.00000 -0.00001 0.00002 0.00001 1.91945 A8 1.91929 0.00000 0.00001 0.00003 0.00004 1.91933 A9 1.94337 0.00000 0.00002 -0.00001 0.00001 1.94338 A10 1.88001 0.00000 -0.00004 0.00002 -0.00002 1.87999 A11 1.89093 0.00000 0.00001 -0.00002 -0.00002 1.89091 A12 1.90948 0.00000 0.00002 -0.00003 -0.00002 1.90947 A13 1.90946 0.00000 0.00003 -0.00002 0.00001 1.90947 A14 1.89094 0.00000 0.00002 -0.00005 -0.00003 1.89092 A15 1.94335 0.00000 0.00001 0.00000 0.00001 1.94336 A16 1.88001 0.00000 -0.00003 0.00001 -0.00002 1.87999 A17 1.91928 0.00000 0.00002 0.00003 0.00006 1.91933 A18 1.91948 0.00000 -0.00005 0.00002 -0.00002 1.91946 A19 2.01596 0.00000 0.00002 -0.00003 -0.00002 2.01594 A20 2.17832 0.00000 0.00001 0.00001 0.00002 2.17834 A21 2.08877 0.00000 -0.00003 0.00003 0.00000 2.08877 A22 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A23 2.12696 0.00000 0.00000 0.00003 0.00002 2.12698 A24 2.03000 0.00000 0.00000 -0.00003 -0.00003 2.02998 D1 -3.14113 -0.00001 -0.00011 -0.00011 -0.00022 -3.14135 D2 0.01933 -0.00001 -0.00010 -0.00017 -0.00026 0.01907 D3 -0.00323 0.00000 0.00003 0.00014 0.00017 -0.00306 D4 -3.12595 0.00000 0.00004 0.00009 0.00012 -3.12583 D5 -2.18568 0.00000 -0.00019 0.00007 -0.00012 -2.18580 D6 -0.11814 0.00000 -0.00025 0.00012 -0.00012 -0.11826 D7 2.00131 0.00000 -0.00021 0.00010 -0.00011 2.00120 D8 0.97408 0.00000 -0.00018 0.00002 -0.00016 0.97392 D9 3.04162 0.00000 -0.00023 0.00007 -0.00016 3.04146 D10 -1.12212 0.00000 -0.00020 0.00004 -0.00015 -1.12228 D11 1.01629 0.00000 0.00005 0.00008 0.00013 1.01643 D12 -1.02878 0.00000 0.00006 0.00011 0.00017 -1.02860 D13 3.14139 0.00000 0.00010 0.00011 0.00021 -3.14158 D14 -1.09667 0.00000 0.00005 0.00008 0.00013 -1.09654 D15 3.14144 0.00000 0.00006 0.00011 0.00017 -3.14157 D16 1.02843 0.00000 0.00010 0.00011 0.00021 1.02864 D17 3.14144 0.00000 0.00008 0.00009 0.00017 -3.14157 D18 1.09637 0.00000 0.00009 0.00012 0.00021 1.09659 D19 -1.01664 0.00001 0.00013 0.00012 0.00025 -1.01639 D20 1.12226 0.00000 0.00014 -0.00001 0.00013 1.12239 D21 -2.00104 0.00000 0.00010 -0.00017 -0.00007 -2.00111 D22 -3.04153 0.00000 0.00019 -0.00001 0.00018 -3.04135 D23 0.11835 0.00000 0.00016 -0.00018 -0.00002 0.11833 D24 -0.97398 0.00000 0.00014 0.00004 0.00018 -0.97380 D25 2.18590 0.00000 0.00010 -0.00013 -0.00002 2.18588 D26 -0.01930 0.00001 0.00005 0.00020 0.00025 -0.01905 D27 3.12588 0.00000 -0.00007 0.00011 0.00004 3.12592 D28 3.14129 0.00000 0.00001 0.00003 0.00004 3.14133 D29 0.00329 -0.00001 -0.00011 -0.00006 -0.00017 0.00312 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-8.948521D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3106 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8236 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8654 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6786 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8062 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5071 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9759 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9675 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3469 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7166 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3422 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4052 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.404 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3431 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3458 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7166 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9664 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9783 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5059 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8084 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6775 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8232 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8658 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3106 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9736 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1074 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1851 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.104 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.23 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7686 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6665 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.8107 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.272 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2928 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2293 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9445 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0114 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8347 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0085 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9246 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0086 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8176 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2492 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3007 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6514 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2671 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7808 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8049 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.243 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.106 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0999 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9825 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1885 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601966 0.396610 1.530093 2 1 0 -2.131556 -0.142095 2.332213 3 1 0 -3.675146 0.384376 1.513844 4 6 0 -1.900561 1.039137 0.620451 5 1 0 -2.407878 1.568340 -0.168447 6 6 0 -0.393254 1.084357 0.568474 7 1 0 -0.053469 2.115252 0.553168 8 1 0 0.022198 0.612947 1.452713 9 6 0 0.150244 0.371808 -0.699694 10 1 0 -0.265337 0.843134 -1.583912 11 1 0 -0.189407 -0.659131 -0.684327 12 6 0 1.657555 0.417284 -0.751789 13 1 0 2.165003 -0.111894 0.037040 14 6 0 2.358822 1.060088 -1.661343 15 1 0 1.888288 1.598898 -2.463318 16 1 0 3.432002 1.072527 -1.645117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074656 0.000000 3 H 1.073374 1.824711 0.000000 4 C 1.316152 2.092558 2.091892 0.000000 5 H 2.072597 3.042243 2.416162 1.076934 0.000000 6 C 2.505217 2.763450 3.486333 1.508881 2.199091 7 H 3.225360 3.546698 4.127394 2.138762 2.522516 8 H 2.634203 2.445867 3.704907 2.138060 3.073468 9 C 3.542206 3.829252 4.419674 2.528619 2.873656 10 H 3.918704 4.448538 4.629617 2.751653 2.668323 11 H 3.440738 3.624746 4.251028 2.741278 3.185808 12 C 4.832280 4.917453 5.794125 3.863928 4.265322 13 H 5.021133 4.871258 6.044384 4.265449 4.876131 14 C 5.935898 6.128396 6.851801 4.832119 5.020806 15 H 6.128230 6.495177 6.945839 4.917148 4.870772 16 H 6.851831 6.946052 7.807954 5.793975 6.044054 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084761 1.752663 0.000000 9 C 1.552858 2.156562 2.169655 0.000000 10 H 2.169636 2.496053 3.058882 1.084757 0.000000 11 H 2.156575 3.040900 2.495977 1.085557 1.752661 12 C 2.528616 2.741096 2.751819 1.508897 2.138059 13 H 2.873695 3.185622 2.668546 2.199091 3.073454 14 C 3.542118 3.440433 3.918813 2.505257 2.634251 15 H 3.829093 3.624394 4.448561 2.763497 2.445943 16 H 4.419583 4.250675 4.629744 3.486369 3.704954 11 12 13 14 15 11 H 0.000000 12 C 2.138806 0.000000 13 H 2.522516 1.076933 0.000000 14 C 3.225484 1.316153 2.072586 0.000000 15 H 3.546875 2.092554 3.042232 1.074655 0.000000 16 H 4.127513 2.091898 2.416153 1.073375 1.824711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956266 -0.218884 0.146453 2 1 0 2.975063 -1.293353 0.153469 3 1 0 3.872916 0.274700 0.407716 4 6 0 1.870148 0.454191 -0.169101 5 1 0 1.890156 1.530932 -0.165329 6 6 0 0.543872 -0.169785 -0.527385 7 1 0 0.209904 0.197593 -1.492750 8 1 0 0.649443 -1.246776 -0.602565 9 6 0 -0.543881 0.169601 0.527593 10 1 0 -0.649328 1.246593 0.602866 11 1 0 -0.209996 -0.197906 1.492939 12 6 0 -1.870229 -0.454164 0.169138 13 1 0 -1.890385 -1.530901 0.165346 14 6 0 -2.956193 0.219046 -0.146663 15 1 0 -2.974813 1.293516 -0.153807 16 1 0 -3.872861 -0.274419 -0.408094 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037493 1.3639177 1.3466976 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16817 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34212 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39230 0.43785 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98692 0.99996 1.01561 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10509 1.11893 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19320 1.21506 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36848 1.39495 1.39599 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62116 1.66278 1.72141 Alpha virt. eigenvalues -- 1.76262 1.81099 1.98568 2.16366 2.22785 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195559 0.399802 0.396010 0.544568 -0.040979 -0.080101 2 H 0.399802 0.469526 -0.021667 -0.054803 0.002309 -0.001950 3 H 0.396010 -0.021667 0.466152 -0.051143 -0.002115 0.002628 4 C 0.544568 -0.054803 -0.051143 5.268854 0.398239 0.273832 5 H -0.040979 0.002309 -0.002115 0.398239 0.459299 -0.040147 6 C -0.080101 -0.001950 0.002628 0.273832 -0.040147 5.462963 7 H 0.000950 0.000058 -0.000059 -0.045508 -0.000552 0.382651 8 H 0.001784 0.002263 0.000055 -0.049634 0.002211 0.391654 9 C 0.000762 0.000056 -0.000070 -0.082174 -0.000139 0.234595 10 H 0.000182 0.000003 0.000000 -0.000106 0.001404 -0.043507 11 H 0.000918 0.000062 -0.000010 0.000962 0.000209 -0.049125 12 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 -0.082179 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000138 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000761 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001784 0.000762 0.000182 0.000918 -0.000055 2 H 0.000058 0.002263 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045508 -0.049634 -0.082174 -0.000106 0.000962 0.004460 5 H -0.000552 0.002211 -0.000139 0.001404 0.000209 -0.000032 6 C 0.382651 0.391654 0.234595 -0.043507 -0.049125 -0.082179 7 H 0.500978 -0.022573 -0.049130 -0.001044 0.003367 0.000961 8 H -0.022573 0.499275 -0.043503 0.002814 -0.001046 -0.000105 9 C -0.049130 -0.043503 5.462949 0.391653 0.382652 0.273837 10 H -0.001044 0.002814 0.391653 0.499280 -0.022573 -0.049636 11 H 0.003367 -0.001046 0.382652 -0.022573 0.500972 -0.045500 12 C 0.000961 -0.000105 0.273837 -0.049636 -0.045500 5.268843 13 H 0.000209 0.001403 -0.040149 0.002211 -0.000553 0.398238 14 C 0.000919 0.000182 -0.080092 0.001784 0.000951 0.544569 15 H 0.000062 0.000003 -0.001949 0.002263 0.000058 -0.054804 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051142 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000138 0.000761 0.000056 -0.000070 7 H 0.000209 0.000919 0.000062 -0.000010 8 H 0.001403 0.000182 0.000003 0.000000 9 C -0.040149 -0.080092 -0.001949 0.002628 10 H 0.002211 0.001784 0.002263 0.000055 11 H -0.000553 0.000951 0.000058 -0.000059 12 C 0.398238 0.544569 -0.054804 -0.051142 13 H 0.459309 -0.040983 0.002310 -0.002115 14 C -0.040983 5.195558 0.399801 0.396011 15 H 0.002310 0.399801 0.469529 -0.021667 16 H -0.002115 0.396011 -0.021667 0.466148 Mulliken charges: 1 1 C -0.419403 2 H 0.204342 3 H 0.210218 4 C -0.207458 5 H 0.220291 6 C -0.451922 7 H 0.228721 8 H 0.215216 9 C -0.451927 10 H 0.215218 11 H 0.228717 12 C -0.207455 13 H 0.220288 14 C -0.419407 15 H 0.204341 16 H 0.210221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004843 4 C 0.012833 6 C -0.007985 9 C -0.007992 12 C 0.012833 14 C -0.004846 Electronic spatial extent (au): = 910.2365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1945 ZZ= -42.0928 XY= -0.0379 XZ= 1.6272 YZ= -0.2376 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8678 ZZ= -3.0306 XY= -0.0379 XZ= 1.6272 YZ= -0.2376 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0028 YYY= 0.0003 ZZZ= 0.0005 XYY= 0.0004 XXY= -0.0006 XXZ= -0.0037 XZZ= -0.0011 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0942 YYYY= -93.2280 ZZZZ= -87.8290 XXXY= 3.8956 XXXZ= 36.2231 YYYX= -1.7142 YYYZ= -0.1233 ZZZX= 1.0239 ZZZY= -1.3287 XXYY= -183.1956 XXZZ= -217.8839 YYZZ= -33.4090 XXYZ= 1.2431 YYXZ= 0.6172 ZZXY= -0.2029 N-N= 2.130962111439D+02 E-N=-9.643674333419D+02 KE= 2.312829100554D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RHF|3-21G|C6H10|MKN112|13-Oct-2015 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.60 19655231,0.3966095784,1.5300929901|H,-2.1315560763,-0.1420950518,2.332 2134782|H,-3.6751463214,0.3843757501,1.5138439034|C,-1.9005614099,1.03 91366411,0.6204511466|H,-2.4078784038,1.5683397668,-0.1684467231|C,-0. 3932540953,1.0843573345,0.5684743336|H,-0.0534689242,2.115251826,0.553 1679313|H,0.0221978829,0.6129470632,1.452713226|C,0.1502437109,0.37180 78829,-0.699694445|H,-0.2653373995,0.8431344452,-1.5839122541|H,-0.189 4072767,-0.6591307378,-0.6843268504|C,1.6575554843,0.4172844352,-0.751 7888621|H,2.1650030638,-0.1118943612,0.0370401047|C,2.3588219303,1.060 087639,-1.6613431809|H,1.8882880585,1.5988979565,-2.4633183946|H,3.432 0018196,1.0725267519,-1.6451174237||Version=EM64W-G09RevD.01|State=1-A |HF=-231.6925353|RMSD=3.033e-009|RMSF=8.266e-006|Dipole=-0.0000039,0.0 000397,0.0000424|Quadrupole=0.8283553,-0.9545202,0.126165,-0.0445743,0 .6832033,-2.244727|PG=C01 [X(C6H10)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 16:14:46 2015.