Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4480. 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 09-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- react_anti2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.52603 -3.04922 -0.06506 H 5.71968 -2.95295 -0.76179 C 6.88299 -1.98876 0.69951 H 6.33679 -1.07128 0.63026 H 7.71103 -2.06894 1.37242 C 7.34186 -4.35393 -0.00391 H 8.12395 -4.25199 0.71917 H 6.70021 -5.16301 0.27639 C 7.95558 -4.6409 -1.38687 H 8.59724 -3.83182 -1.66717 H 7.1735 -4.74284 -2.10995 C 8.77142 -5.94561 -1.32572 H 9.62131 -6.01703 -0.6796 C 8.46962 -6.97458 -2.1544 H 7.64179 -6.89427 -2.82756 H 9.05917 -7.86732 -2.13551 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 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) 119.6996 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0868 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0672 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0868 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0672 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 2.1964 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -177.8036 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 177.8036 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -2.1964 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 177.7951 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -62.2049 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 57.7951 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 2.2049 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 122.2049 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -117.7951 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -62.2049 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 122.2049 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 57.7951 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -117.7951 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 177.7951 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 2.2049 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -2.1964 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 177.8036 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -177.8036 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 2.1964 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 6.526029 -3.049220 -0.065057 2 1 0 5.719682 -2.952945 -0.761790 3 6 0 6.882991 -1.988756 0.699509 4 1 0 6.336786 -1.071278 0.630260 5 1 0 7.711035 -2.068943 1.372423 6 6 0 7.341864 -4.353932 -0.003907 7 1 0 8.123953 -4.251989 0.719173 8 1 0 6.700206 -5.163010 0.276393 9 6 0 7.955584 -4.640897 -1.386875 10 1 0 8.597242 -3.831819 -1.667175 11 1 0 7.173496 -4.742839 -2.109955 12 6 0 8.771420 -5.945609 -1.325725 13 1 0 9.621314 -6.017025 -0.679598 14 6 0 8.469623 -6.974583 -2.154398 15 1 0 7.641794 -6.894273 -2.827561 16 1 0 9.059168 -7.867320 -2.135515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.101985 0.000000 4 H 2.105120 2.420597 1.070000 0.000000 5 H 2.105120 3.049887 1.070000 1.853294 0.000000 6 C 1.540000 2.273461 2.509864 3.491155 2.692906 7 H 2.148263 3.108261 2.581201 3.649492 2.315800 8 H 2.148263 2.631280 3.207542 4.123052 3.434575 9 C 2.514809 2.870396 3.540806 4.408119 3.780010 10 H 2.732978 3.142052 3.454958 4.243637 3.623844 11 H 2.732978 2.671113 3.944928 4.657169 4.423305 12 C 3.875582 4.311283 4.829536 5.788991 4.840760 13 H 4.332011 4.961660 5.062342 6.079824 4.842242 14 C 4.852976 5.067060 5.959921 6.866754 6.089271 15 H 4.864236 4.847266 6.089344 6.896872 6.397536 16 H 5.823889 6.098390 6.879725 7.826050 6.909722 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.901435 2.704441 3.190004 2.273461 2.607519 14 C 3.572711 3.973589 3.510182 2.509864 3.182866 15 H 3.810028 4.448985 3.676736 2.692906 3.411452 16 H 4.453850 4.700477 4.323805 3.491155 4.088763 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.108261 1.070000 0.000000 14 C 2.581201 1.355200 2.101985 0.000000 15 H 2.315800 2.105120 3.049887 1.070000 0.000000 16 H 3.649492 2.105120 2.420597 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871646 0.487834 0.194871 2 1 0 1.916129 1.556909 0.195259 3 6 0 2.960511 -0.229356 -0.174695 4 1 0 3.870173 0.272614 -0.430513 5 1 0 2.910564 -1.297584 -0.210670 6 6 0 0.547124 -0.229859 0.514493 7 1 0 0.684943 -1.287513 0.429201 8 1 0 0.242600 0.010881 1.511593 9 6 0 -0.537465 0.228192 -0.478208 10 1 0 -0.232941 -0.012549 -1.475308 11 1 0 -0.675283 1.285846 -0.392916 12 6 0 -1.861987 -0.489501 -0.158586 13 1 0 -1.924778 -1.555416 -0.227750 14 6 0 -2.974045 0.231692 0.123857 15 1 0 -2.924189 1.299936 0.159492 16 1 0 -3.901928 -0.267132 0.311224 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5370342 1.3636608 1.3365181 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 212.0241471313 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722392. 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) = -231.683784364 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -- -11.17804 -11.17768 -11.16626 -11.16560 -11.16094 Alpha occ. eigenvalues -- -11.16044 -1.09406 -1.04202 -0.97013 -0.85851 Alpha occ. eigenvalues -- -0.76803 -0.75469 -0.65815 -0.63475 -0.60924 Alpha occ. eigenvalues -- -0.56078 -0.55876 -0.52886 -0.50916 -0.49082 Alpha occ. eigenvalues -- -0.45765 -0.36150 -0.34604 Alpha virt. eigenvalues -- 0.17954 0.18558 0.28508 0.28781 0.30266 Alpha virt. eigenvalues -- 0.32240 0.33146 0.34442 0.37108 0.37641 Alpha virt. eigenvalues -- 0.38815 0.39047 0.43618 0.49949 0.51793 Alpha virt. eigenvalues -- 0.57634 0.58739 0.86367 0.91564 0.93919 Alpha virt. eigenvalues -- 0.95276 0.98229 0.99486 1.00054 1.02509 Alpha virt. eigenvalues -- 1.09244 1.09437 1.10173 1.10371 1.11889 Alpha virt. eigenvalues -- 1.19413 1.22464 1.26959 1.30742 1.33081 Alpha virt. eigenvalues -- 1.37084 1.38270 1.39278 1.40083 1.41143 Alpha virt. eigenvalues -- 1.43187 1.46798 1.62304 1.66813 1.73890 Alpha virt. eigenvalues -- 1.77101 1.78372 1.99046 2.14066 2.21442 Alpha virt. eigenvalues -- 2.51439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.283645 0.397112 0.535564 -0.051455 -0.053578 0.282054 2 H 0.397112 0.447984 -0.039396 -0.001247 0.002010 -0.031671 3 C 0.535564 -0.039396 5.213810 0.393491 0.399584 -0.084773 4 H -0.051455 -0.001247 0.393491 0.465702 -0.018937 0.002704 5 H -0.053578 0.002010 0.399584 -0.018937 0.463619 -0.002060 6 C 0.282054 -0.031671 -0.084773 0.002704 -0.002060 5.461458 7 H -0.045882 0.001718 0.000898 0.000093 0.002165 0.393522 8 H -0.045075 -0.000039 0.001028 -0.000058 0.000086 0.382262 9 C -0.086718 -0.000425 0.001381 -0.000083 0.000088 0.225423 10 H 0.000963 0.000236 0.000917 -0.000010 0.000052 -0.048547 11 H -0.000496 0.001278 0.000139 0.000000 0.000002 -0.045641 12 C 0.004843 -0.000027 -0.000071 0.000001 -0.000002 -0.086702 13 H -0.000022 0.000000 0.000001 0.000000 0.000000 -0.000470 14 C -0.000078 0.000001 0.000000 0.000000 0.000000 0.001849 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000069 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000078 7 8 9 10 11 12 1 C -0.045882 -0.045075 -0.086718 0.000963 -0.000496 0.004843 2 H 0.001718 -0.000039 -0.000425 0.000236 0.001278 -0.000027 3 C 0.000898 0.001028 0.001381 0.000917 0.000139 -0.000071 4 H 0.000093 -0.000058 -0.000083 -0.000010 0.000000 0.000001 5 H 0.002165 0.000086 0.000088 0.000052 0.000002 -0.000002 6 C 0.393522 0.382262 0.225423 -0.048547 -0.045641 -0.086702 7 H 0.491423 -0.021709 -0.045249 -0.001014 0.002967 -0.000476 8 H -0.021709 0.495174 -0.048130 0.003385 -0.000969 0.000746 9 C -0.045249 -0.048130 5.460978 0.382536 0.393786 0.281607 10 H -0.001014 0.003385 0.382536 0.493621 -0.021409 -0.044641 11 H 0.002967 -0.000969 0.393786 -0.021409 0.491033 -0.046248 12 C -0.000476 0.000746 0.281607 -0.044641 -0.046248 5.283378 13 H 0.001126 0.000239 -0.031640 0.000092 0.001688 0.396963 14 C 0.000131 0.000669 -0.083850 0.000542 0.001060 0.536179 15 H 0.000002 0.000048 -0.002071 0.000102 0.002130 -0.053539 16 H 0.000001 -0.000008 0.002708 -0.000062 0.000096 -0.051480 13 14 15 16 1 C -0.000022 -0.000078 -0.000002 0.000001 2 H 0.000000 0.000001 0.000000 0.000000 3 C 0.000001 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000470 0.001849 0.000069 -0.000078 7 H 0.001126 0.000131 0.000002 0.000001 8 H 0.000239 0.000669 0.000048 -0.000008 9 C -0.031640 -0.083850 -0.002071 0.002708 10 H 0.000092 0.000542 0.000102 -0.000062 11 H 0.001688 0.001060 0.002130 0.000096 12 C 0.396963 0.536179 -0.053539 -0.051480 13 H 0.446980 -0.039142 0.002004 -0.001255 14 C -0.039142 5.212356 0.399597 0.393424 15 H 0.002004 0.399597 0.463321 -0.018921 16 H -0.001255 0.393424 -0.018921 0.465503 Mulliken charges: 1 1 C -0.220876 2 H 0.222466 3 C -0.422575 4 H 0.209800 5 H 0.206970 6 C -0.449400 7 H 0.220284 8 H 0.232352 9 C -0.450342 10 H 0.233237 11 H 0.220583 12 C -0.220531 13 H 0.223436 14 C -0.422738 15 H 0.207261 16 H 0.210073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001590 3 C -0.005806 6 C 0.003236 9 C 0.003478 12 C 0.002906 14 C -0.005404 Electronic spatial extent (au): = 913.4158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0449 Y= 0.0050 Z= -0.0980 Tot= 0.1079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4681 YY= -35.8110 ZZ= -42.2669 XY= 0.3359 XZ= -1.4814 YZ= 0.4801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2861 YY= 3.3710 ZZ= -3.0849 XY= 0.3359 XZ= -1.4814 YZ= 0.4801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3399 YYY= 0.0226 ZZZ= -0.0488 XYY= -0.0611 XXY= -0.0303 XXZ= -1.3173 XZZ= 0.2349 YZZ= -0.0150 YYZ= -0.2139 XYZ= -0.2017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1032.2543 YYYY= -96.1418 ZZZZ= -83.6535 XXXY= 10.2341 XXXZ= -33.0274 YYYX= -0.5190 YYYZ= 1.3455 ZZZX= -0.6563 ZZZY= 0.9063 XXYY= -183.3885 XXZZ= -220.0318 YYZZ= -34.0174 XXYZ= 0.2496 YYXZ= -0.5570 ZZXY= -0.1472 N-N= 2.120241471313D+02 E-N=-9.621094294775D+02 KE= 2.311177983380D+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 0.033851642 0.029198941 0.038076487 2 1 -0.003271586 -0.005142934 -0.001700472 3 6 -0.019934614 -0.037979335 -0.032670587 4 1 0.002157592 0.004106387 0.003520897 5 1 0.000367089 0.004240416 0.003004937 6 6 -0.018979780 0.023868309 -0.016141532 7 1 0.004888549 0.000735335 0.008032414 8 1 -0.004245680 -0.009741631 0.002849193 9 6 0.015475756 -0.024999625 0.019595698 10 1 0.004796959 0.009129111 -0.002901211 11 1 -0.004997703 -0.000793785 -0.007956662 12 6 -0.023563287 -0.023272832 -0.049814088 13 1 0.000128807 0.003388402 0.005273453 14 6 0.016153606 0.035792717 0.036980878 15 1 -0.000479684 -0.004293172 -0.002851529 16 1 -0.002347667 -0.004236305 -0.003297877 ------------------------------------------------------------------- Cartesian Forces: Max 0.049814088 RMS 0.018198917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042523842 RMS 0.009058581 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 0.01220 0.01220 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 0.15967 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22006 0.22006 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=-1.51862700D-02 EMin= 2.36824099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03993696 RMS(Int)= 0.00163421 Iteration 2 RMS(Cart)= 0.00234176 RMS(Int)= 0.00042074 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00042073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00311 0.00000 0.00803 0.00803 2.03003 R2 2.56096 -0.04252 0.00000 -0.07669 -0.07669 2.48427 R3 2.91018 -0.01211 0.00000 -0.04031 -0.04031 2.86987 R4 2.02201 0.00219 0.00000 0.00566 0.00566 2.02766 R5 2.02201 0.00186 0.00000 0.00479 0.00479 2.02680 R6 2.02201 0.00907 0.00000 0.02341 0.02341 2.04542 R7 2.02201 0.01066 0.00000 0.02751 0.02751 2.04951 R8 2.91018 0.00825 0.00000 0.02748 0.02748 2.93766 R9 2.02201 0.01054 0.00000 0.02720 0.02720 2.04921 R10 2.02201 0.00911 0.00000 0.02350 0.02350 2.04551 R11 2.91018 -0.01215 0.00000 -0.04045 -0.04045 2.86973 R12 2.02201 0.00306 0.00000 0.00790 0.00790 2.02991 R13 2.56096 -0.04252 0.00000 -0.07669 -0.07669 2.48427 R14 2.02201 0.00184 0.00000 0.00476 0.00476 2.02676 R15 2.02201 0.00218 0.00000 0.00563 0.00563 2.02764 A1 2.08915 -0.00268 0.00000 -0.00293 -0.00331 2.08585 A2 2.09591 -0.01245 0.00000 -0.05915 -0.05955 2.03636 A3 2.09557 0.01525 0.00000 0.06550 0.06511 2.16068 A4 2.09440 0.00402 0.00000 0.02293 0.02292 2.11731 A5 2.09440 0.00287 0.00000 0.01640 0.01638 2.11078 A6 2.09440 -0.00689 0.00000 -0.03934 -0.03935 2.05504 A7 1.91063 -0.00361 0.00000 -0.01799 -0.01817 1.89246 A8 1.91063 -0.00016 0.00000 0.00992 0.00994 1.92057 A9 1.91063 0.00727 0.00000 0.03618 0.03605 1.94668 A10 1.91063 -0.00002 0.00000 -0.01735 -0.01740 1.89323 A11 1.91063 -0.00005 0.00000 0.00548 0.00551 1.91614 A12 1.91063 -0.00343 0.00000 -0.01625 -0.01653 1.89410 A13 1.91063 -0.00349 0.00000 -0.01604 -0.01621 1.89443 A14 1.91063 -0.00047 0.00000 0.00558 0.00557 1.91620 A15 1.91063 0.00877 0.00000 0.04262 0.04248 1.95312 A16 1.91063 0.00030 0.00000 -0.01626 -0.01638 1.89426 A17 1.91063 -0.00124 0.00000 0.00159 0.00159 1.91222 A18 1.91063 -0.00387 0.00000 -0.01749 -0.01781 1.89282 A19 2.09591 -0.01247 0.00000 -0.05854 -0.05970 2.03622 A20 2.09557 0.01536 0.00000 0.06653 0.06536 2.16093 A21 2.08915 -0.00270 0.00000 -0.00200 -0.00317 2.08598 A22 2.09440 0.00289 0.00000 0.01649 0.01647 2.11086 A23 2.09440 0.00400 0.00000 0.02284 0.02281 2.11720 A24 2.09440 -0.00689 0.00000 -0.03933 -0.03936 2.05503 D1 0.03833 -0.00064 0.00000 -0.02579 -0.02629 0.01204 D2 -3.10326 -0.00111 0.00000 -0.03710 -0.03760 -3.14086 D3 3.10326 0.00051 0.00000 0.02271 0.02321 3.12647 D4 -0.03833 0.00003 0.00000 0.01139 0.01190 -0.02643 D5 3.10311 0.00261 0.00000 0.05800 0.05758 -3.12250 D6 -1.08568 0.00028 0.00000 0.03181 0.03132 -1.05436 D7 1.00871 0.00043 0.00000 0.04014 0.04003 1.04874 D8 0.03848 0.00102 0.00000 0.00680 0.00706 0.04555 D9 2.13288 -0.00131 0.00000 -0.01938 -0.01919 2.11369 D10 -2.05591 -0.00116 0.00000 -0.01105 -0.01048 -2.06639 D11 1.04720 -0.00199 0.00000 -0.02230 -0.02211 1.02509 D12 -1.04720 0.00007 0.00000 0.00403 0.00426 -1.04294 D13 3.14159 -0.00027 0.00000 -0.00407 -0.00409 3.13750 D14 -1.04720 -0.00198 0.00000 -0.02578 -0.02579 -1.07299 D15 3.14159 0.00008 0.00000 0.00054 0.00058 -3.14101 D16 1.04720 -0.00027 0.00000 -0.00756 -0.00777 1.03942 D17 3.14159 0.00017 0.00000 0.00206 0.00204 -3.13955 D18 1.04720 0.00223 0.00000 0.02839 0.02841 1.07561 D19 -1.04720 0.00188 0.00000 0.02028 0.02006 -1.02714 D20 -1.08568 0.00182 0.00000 0.03851 0.03773 -1.04795 D21 2.13288 -0.00083 0.00000 -0.05157 -0.05116 2.08171 D22 1.00871 0.00216 0.00000 0.04593 0.04541 1.05412 D23 -2.05591 -0.00049 0.00000 -0.04414 -0.04348 -2.09940 D24 3.10311 -0.00060 0.00000 0.01628 0.01581 3.11892 D25 0.03848 -0.00326 0.00000 -0.07379 -0.07308 -0.03459 D26 -0.03833 0.00114 0.00000 0.04461 0.04547 0.00714 D27 3.10326 0.00176 0.00000 0.05919 0.06004 -3.11989 D28 -3.10326 -0.00106 0.00000 -0.04259 -0.04344 3.13648 D29 0.03833 -0.00045 0.00000 -0.02802 -0.02887 0.00946 Item Value Threshold Converged? Maximum Force 0.042524 0.000450 NO RMS Force 0.009059 0.000300 NO Maximum Displacement 0.120434 0.001800 NO RMS Displacement 0.039098 0.001200 NO Predicted change in Energy=-8.185728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.568037 -3.030692 -0.035819 2 1 0 5.743966 -2.971711 -0.722431 3 6 0 6.867581 -1.988475 0.707332 4 1 0 6.298054 -1.080881 0.650523 5 1 0 7.685889 -2.021931 1.399852 6 6 0 7.346050 -4.334769 -0.014944 7 1 0 8.126480 -4.255732 0.730875 8 1 0 6.690581 -5.154258 0.259027 9 6 0 7.973753 -4.647063 -1.402409 10 1 0 8.630808 -3.828831 -1.675693 11 1 0 7.193379 -4.725539 -2.148414 12 6 0 8.758741 -5.946968 -1.389456 13 1 0 9.585342 -6.004180 -0.705848 14 6 0 8.471997 -6.982302 -2.147141 15 1 0 7.649005 -6.951804 -2.834197 16 1 0 9.042522 -7.889299 -2.091056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 C 1.314617 2.067241 0.000000 4 H 2.084639 2.401511 1.072993 0.000000 5 H 2.080467 3.029395 1.072535 1.836615 0.000000 6 C 1.518669 2.219265 2.501142 3.482661 2.732464 7 H 2.125391 3.071999 2.593421 3.664597 2.373081 8 H 2.147437 2.573490 3.202264 4.110930 3.479022 9 C 2.540917 2.870736 3.569694 4.442989 3.850565 10 H 2.753404 3.158673 3.489224 4.290017 3.690086 11 H 2.779679 2.685170 3.968999 4.681793 4.488012 12 C 3.890525 4.287884 4.862373 5.821967 4.933271 13 H 4.288904 4.894110 5.050662 6.073292 4.888783 14 C 4.868055 5.055372 5.971639 6.883293 6.148529 15 H 4.937056 4.891816 6.147169 6.959603 6.498629 16 H 5.826932 6.077522 6.883391 7.836001 6.960812 6 7 8 9 10 6 C 0.000000 7 H 1.082388 0.000000 8 H 1.084556 1.758351 0.000000 9 C 1.554541 2.174250 2.159663 0.000000 10 H 2.159783 2.495628 3.043744 1.084394 0.000000 11 H 2.174328 3.062956 2.496473 1.082435 1.758906 12 C 2.546403 2.784931 2.761009 1.518594 2.141216 13 H 2.877275 2.692494 3.167490 2.219050 2.565907 14 C 3.580985 3.979516 3.507824 2.501242 3.192470 15 H 3.858606 4.495167 3.703752 2.732638 3.472611 16 H 4.452296 4.690974 4.305225 3.482613 4.102370 11 12 13 14 15 11 H 0.000000 12 C 2.125621 0.000000 13 H 3.072036 1.074180 0.000000 14 C 2.593809 1.314620 2.067265 0.000000 15 H 2.373636 2.080502 3.029400 1.072517 0.000000 16 H 3.664969 2.084568 2.401485 1.072981 1.836585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884965 0.446250 0.185083 2 1 0 1.904238 1.519262 0.232847 3 6 0 2.972445 -0.206163 -0.161273 4 1 0 3.884881 0.311153 -0.387459 5 1 0 2.978711 -1.277230 -0.217013 6 6 0 0.559958 -0.226451 0.498431 7 1 0 0.695765 -1.298134 0.430470 8 1 0 0.249141 0.017210 1.508522 9 6 0 -0.556232 0.225935 -0.484454 10 1 0 -0.246676 -0.019439 -1.494343 11 1 0 -0.691686 1.297738 -0.416957 12 6 0 -1.883951 -0.446286 -0.182117 13 1 0 -1.904060 -1.519019 -0.234096 14 6 0 -2.977036 0.206955 0.144481 15 1 0 -2.981541 1.277592 0.207789 16 1 0 -3.889671 -0.310567 0.369329 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2433114 1.3497919 1.3284820 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 212.6748272657 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= 9.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006722 -0.000571 -0.000939 Ang= -0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722264. 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) = -231.691916568 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.003971493 -0.004568331 -0.001092151 2 1 -0.001368476 -0.001816063 -0.001249841 3 6 -0.001811116 -0.000570663 -0.000690339 4 1 0.001338824 0.001037699 0.001543708 5 1 0.000719106 0.002757845 0.001403569 6 6 -0.003713872 0.004824896 -0.003560540 7 1 0.001517723 -0.002575990 0.000752812 8 1 0.000057028 -0.000517034 0.000579823 9 6 0.004522819 -0.005065810 0.003142544 10 1 -0.000514636 0.001167381 -0.000598150 11 1 -0.001456536 0.002600486 -0.000716072 12 6 -0.003631989 0.004657396 0.000470704 13 1 0.001123005 0.001643566 0.001616816 14 6 0.000359840 -0.000293971 0.002460656 15 1 -0.000331868 -0.002531282 -0.001867211 16 1 -0.000781344 -0.000750125 -0.002196328 ------------------------------------------------------------------- Cartesian Forces: Max 0.005065810 RMS 0.002305731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004171861 RMS 0.001699773 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.13D-03 DEPred=-8.19D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D-01 8.3577D-01 Trust test= 9.93D-01 RLast= 2.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01246 0.01311 Eigenvalues --- 0.02681 0.02681 0.02682 0.02698 0.04067 Eigenvalues --- 0.04107 0.05294 0.05346 0.09006 0.09085 Eigenvalues --- 0.12646 0.12794 0.14543 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.20858 0.21992 Eigenvalues --- 0.22001 0.22771 0.27659 0.28519 0.28852 Eigenvalues --- 0.36676 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37404 Eigenvalues --- 0.53930 0.60065 RFO step: Lambda=-1.16343965D-03 EMin= 2.36790307D-03 Quartic linear search produced a step of 0.05036. Iteration 1 RMS(Cart)= 0.03059417 RMS(Int)= 0.00048729 Iteration 2 RMS(Cart)= 0.00059505 RMS(Int)= 0.00006486 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00175 0.00040 0.00503 0.00544 2.03547 R2 2.48427 0.00389 -0.00386 0.00634 0.00247 2.48674 R3 2.86987 -0.00417 -0.00203 -0.01584 -0.01787 2.85200 R4 2.02766 0.00009 0.00028 0.00032 0.00061 2.02827 R5 2.02680 0.00137 0.00024 0.00392 0.00416 2.03096 R6 2.04542 0.00142 0.00118 0.00435 0.00553 2.05094 R7 2.04951 0.00050 0.00139 0.00182 0.00320 2.05272 R8 2.93766 -0.00264 0.00138 -0.00930 -0.00791 2.92974 R9 2.04921 0.00072 0.00137 0.00242 0.00379 2.05300 R10 2.04551 0.00136 0.00118 0.00415 0.00534 2.05084 R11 2.86973 -0.00402 -0.00204 -0.01526 -0.01730 2.85242 R12 2.02991 0.00181 0.00040 0.00519 0.00559 2.03549 R13 2.48427 0.00390 -0.00386 0.00636 0.00250 2.48677 R14 2.02676 0.00138 0.00024 0.00394 0.00418 2.03095 R15 2.02764 0.00010 0.00028 0.00037 0.00066 2.02830 A1 2.08585 0.00042 -0.00017 0.00534 0.00507 2.09092 A2 2.03636 -0.00328 -0.00300 -0.01936 -0.02245 2.01390 A3 2.16068 0.00287 0.00328 0.01449 0.01767 2.17836 A4 2.11731 0.00117 0.00115 0.00791 0.00903 2.12634 A5 2.11078 0.00230 0.00083 0.01516 0.01596 2.12674 A6 2.05504 -0.00347 -0.00198 -0.02293 -0.02494 2.03010 A7 1.89246 0.00237 -0.00092 0.02545 0.02454 1.91700 A8 1.92057 0.00005 0.00050 -0.00207 -0.00157 1.91900 A9 1.94668 -0.00143 0.00182 -0.00419 -0.00239 1.94429 A10 1.89323 -0.00080 -0.00088 -0.01102 -0.01196 1.88128 A11 1.91614 -0.00092 0.00028 -0.00710 -0.00688 1.90926 A12 1.89410 0.00072 -0.00083 -0.00147 -0.00235 1.89175 A13 1.89443 0.00064 -0.00082 -0.00234 -0.00317 1.89126 A14 1.91620 -0.00059 0.00028 -0.00783 -0.00755 1.90865 A15 1.95312 -0.00255 0.00214 -0.00935 -0.00718 1.94593 A16 1.89426 -0.00103 -0.00082 -0.01225 -0.01322 1.88103 A17 1.91222 0.00099 0.00008 0.00701 0.00706 1.91928 A18 1.89282 0.00256 -0.00090 0.02447 0.02355 1.91637 A19 2.03622 -0.00330 -0.00301 -0.01955 -0.02263 2.01358 A20 2.16093 0.00292 0.00329 0.01467 0.01789 2.17882 A21 2.08598 0.00038 -0.00016 0.00504 0.00480 2.09078 A22 2.11086 0.00228 0.00083 0.01510 0.01576 2.12662 A23 2.11720 0.00121 0.00115 0.00822 0.00919 2.12640 A24 2.05503 -0.00347 -0.00198 -0.02288 -0.02504 2.03000 D1 0.01204 -0.00022 -0.00132 -0.01293 -0.01438 -0.00234 D2 -3.14086 0.00017 -0.00189 0.00209 0.00007 -3.14079 D3 3.12647 0.00009 0.00117 0.00816 0.00945 3.13592 D4 -0.02643 0.00048 0.00060 0.02318 0.02390 -0.00254 D5 -3.12250 0.00003 0.00290 0.05642 0.05925 -3.06325 D6 -1.05436 0.00050 0.00158 0.05705 0.05854 -0.99582 D7 1.04874 0.00050 0.00202 0.05106 0.05298 1.10172 D8 0.04555 -0.00031 0.00036 0.03555 0.03601 0.08155 D9 2.11369 0.00015 -0.00097 0.03618 0.03529 2.14898 D10 -2.06639 0.00016 -0.00053 0.03018 0.02973 -2.03666 D11 1.02509 0.00019 -0.00111 0.00428 0.00318 1.02826 D12 -1.04294 0.00140 0.00021 0.02499 0.02518 -1.01776 D13 3.13750 0.00023 -0.00021 0.00556 0.00535 -3.14034 D14 -1.07299 -0.00125 -0.00130 -0.02021 -0.02147 -1.09446 D15 -3.14101 -0.00004 0.00003 0.00050 0.00054 -3.14048 D16 1.03942 -0.00120 -0.00039 -0.01893 -0.01930 1.02013 D17 -3.13955 -0.00018 0.00010 -0.00194 -0.00184 -3.14139 D18 1.07561 0.00103 0.00143 0.01877 0.02017 1.09578 D19 -1.02714 -0.00014 0.00101 -0.00066 0.00033 -1.02680 D20 -1.04795 -0.00037 0.00190 -0.05264 -0.05075 -1.09870 D21 2.08171 -0.00027 -0.00258 -0.03806 -0.04065 2.04106 D22 1.05412 -0.00056 0.00229 -0.05691 -0.05466 0.99947 D23 -2.09940 -0.00046 -0.00219 -0.04233 -0.04456 -2.14395 D24 3.11892 0.00026 0.00080 -0.05339 -0.05254 3.06638 D25 -0.03459 0.00036 -0.00368 -0.03881 -0.04244 -0.07704 D26 0.00714 0.00019 0.00229 0.00099 0.00328 0.01042 D27 -3.11989 -0.00076 0.00302 -0.03495 -0.03192 3.13138 D28 3.13648 0.00026 -0.00219 0.01581 0.01363 -3.13308 D29 0.00946 -0.00068 -0.00145 -0.02013 -0.02158 -0.01212 Item Value Threshold Converged? Maximum Force 0.004172 0.000450 NO RMS Force 0.001700 0.000300 NO Maximum Displacement 0.105754 0.001800 NO RMS Displacement 0.030644 0.001200 NO Predicted change in Energy=-6.317433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.575903 -3.043546 -0.033077 2 1 0 5.733738 -3.009862 -0.703764 3 6 0 6.871693 -1.990621 0.698712 4 1 0 6.295958 -1.086205 0.648052 5 1 0 7.704621 -1.987786 1.377887 6 6 0 7.341653 -4.344009 -0.020724 7 1 0 8.116842 -4.307744 0.738007 8 1 0 6.674209 -5.164816 0.225718 9 6 0 7.985369 -4.634561 -1.400871 10 1 0 8.652939 -3.813500 -1.646785 11 1 0 7.209882 -4.669576 -2.159278 12 6 0 8.750390 -5.935736 -1.391392 13 1 0 9.591111 -5.971916 -0.719005 14 6 0 8.456783 -6.985778 -2.128220 15 1 0 7.630443 -6.983202 -2.815389 16 1 0 9.040653 -7.885581 -2.089667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077124 0.000000 3 C 1.315925 2.073821 0.000000 4 H 2.091290 2.417427 1.073315 0.000000 5 H 2.092715 3.043401 1.074735 1.824785 0.000000 6 C 1.509215 2.198155 2.505372 3.486263 2.763991 7 H 2.137116 3.072847 2.630780 3.701625 2.441635 8 H 2.139258 2.528290 3.215313 4.117828 3.533095 9 C 2.527604 2.862769 3.555130 4.432046 3.847822 10 H 2.740614 3.171255 3.463681 4.273146 3.658029 11 H 2.750752 2.655593 3.931830 4.642942 4.466352 12 C 3.864994 4.258376 4.843756 5.805301 4.934455 13 H 4.258794 4.863468 5.025522 6.049550 4.881505 14 C 4.844432 5.025132 5.954465 6.868902 6.151297 15 H 4.937023 4.883019 6.152274 6.967844 6.522518 16 H 5.809462 6.052194 6.872409 7.826875 6.970860 6 7 8 9 10 6 C 0.000000 7 H 1.085313 0.000000 8 H 1.086250 1.754480 0.000000 9 C 1.550354 2.167693 2.155482 0.000000 10 H 2.155222 2.493774 3.041002 1.086400 0.000000 11 H 2.167204 3.057411 2.494076 1.085259 1.754403 12 C 2.529203 2.754283 2.742242 1.509438 2.139768 13 H 2.863169 2.658161 3.170525 2.198151 2.529763 14 C 3.558651 3.937344 3.469077 2.505890 3.214592 15 H 3.854723 4.474514 3.670047 2.764588 3.529609 16 H 4.439578 4.652964 4.285280 3.486716 4.114402 11 12 13 14 15 11 H 0.000000 12 C 2.136815 0.000000 13 H 3.072577 1.077137 0.000000 14 C 2.630687 1.315944 2.073765 0.000000 15 H 2.441355 2.092662 3.043311 1.074731 0.000000 16 H 3.701250 2.091348 2.417401 1.073329 1.824734 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872173 0.446755 0.174069 2 1 0 1.883978 1.523274 0.208176 3 6 0 2.965635 -0.209308 -0.150866 4 1 0 3.880939 0.298441 -0.388382 5 1 0 2.990761 -1.282808 -0.195834 6 6 0 0.549807 -0.196915 0.512844 7 1 0 0.659034 -1.276606 0.528452 8 1 0 0.226490 0.118252 1.500810 9 6 0 -0.548245 0.194686 -0.509176 10 1 0 -0.224521 -0.120910 -1.497037 11 1 0 -0.656199 1.274444 -0.525145 12 6 0 -1.872262 -0.446598 -0.171336 13 1 0 -1.884816 -1.523220 -0.202182 14 6 0 -2.966456 0.211182 0.147685 15 1 0 -2.993153 1.285062 0.181077 16 1 0 -3.886418 -0.294735 0.370744 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1501036 1.3580682 1.3393139 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 212.9993807710 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.022154 0.000817 -0.000105 Ang= 2.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692489420 A.U. after 11 cycles NFock= 11 Conv=0.14D-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 -0.000862948 -0.001127904 0.000761752 2 1 0.000154586 0.000341501 0.000024543 3 6 0.000424706 0.000542344 -0.000604049 4 1 0.000031880 0.000095067 0.000007381 5 1 -0.000256816 -0.000143432 0.000164159 6 6 0.000211318 0.000420878 0.000760656 7 1 -0.000355784 -0.000286139 -0.000093642 8 1 0.000212356 0.000402392 0.000007432 9 6 -0.000347432 -0.000580172 -0.000716573 10 1 -0.000187251 -0.000563394 -0.000002902 11 1 0.000327002 0.000309627 0.000037521 12 6 0.000741991 0.001180666 -0.000358886 13 1 -0.000134909 -0.000352729 -0.000041557 14 6 0.000679062 0.000200352 -0.000829556 15 1 -0.000102333 -0.000063179 0.000257468 16 1 -0.000535427 -0.000375878 0.000626253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180666 RMS 0.000473493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001144190 RMS 0.000275686 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= -5.73D-04 DEPred=-6.32D-04 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 8.4853D-01 5.8165D-01 Trust test= 9.07D-01 RLast= 1.94D-01 DXMaxT set to 5.82D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01315 0.01320 Eigenvalues --- 0.02680 0.02681 0.02683 0.02897 0.04006 Eigenvalues --- 0.04090 0.05242 0.05368 0.08971 0.09098 Eigenvalues --- 0.12526 0.12638 0.14604 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16115 0.20607 0.21964 Eigenvalues --- 0.22004 0.22721 0.27409 0.28520 0.29375 Eigenvalues --- 0.36978 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.37420 Eigenvalues --- 0.53930 0.59955 RFO step: Lambda=-1.18561008D-04 EMin= 2.36696726D-03 Quartic linear search produced a step of -0.05206. Iteration 1 RMS(Cart)= 0.01652540 RMS(Int)= 0.00016711 Iteration 2 RMS(Cart)= 0.00024076 RMS(Int)= 0.00003933 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03547 -0.00013 -0.00028 0.00038 0.00010 2.03557 R2 2.48674 0.00020 -0.00013 0.00109 0.00096 2.48770 R3 2.85200 0.00000 0.00093 -0.00222 -0.00129 2.85071 R4 2.02827 0.00006 -0.00003 0.00021 0.00018 2.02845 R5 2.03096 -0.00010 -0.00022 0.00030 0.00008 2.03104 R6 2.05094 -0.00033 -0.00029 -0.00021 -0.00049 2.05045 R7 2.05272 -0.00043 -0.00017 -0.00081 -0.00098 2.05174 R8 2.92974 0.00114 0.00041 0.00259 0.00300 2.93275 R9 2.05300 -0.00054 -0.00020 -0.00100 -0.00120 2.05180 R10 2.05084 -0.00027 -0.00028 -0.00008 -0.00036 2.05048 R11 2.85242 -0.00018 0.00090 -0.00276 -0.00186 2.85056 R12 2.03549 -0.00012 -0.00029 0.00042 0.00013 2.03562 R13 2.48677 0.00015 -0.00013 0.00101 0.00088 2.48765 R14 2.03095 -0.00009 -0.00022 0.00033 0.00011 2.03106 R15 2.02830 0.00005 -0.00003 0.00018 0.00014 2.02844 A1 2.09092 -0.00035 -0.00026 -0.00133 -0.00166 2.08926 A2 2.01390 0.00026 0.00117 -0.00119 -0.00009 2.01382 A3 2.17836 0.00009 -0.00092 0.00247 0.00148 2.17984 A4 2.12634 0.00011 -0.00047 0.00178 0.00130 2.12765 A5 2.12674 -0.00009 -0.00083 0.00155 0.00072 2.12745 A6 2.03010 -0.00002 0.00130 -0.00332 -0.00202 2.02808 A7 1.91700 0.00009 -0.00128 0.00521 0.00393 1.92093 A8 1.91900 -0.00019 0.00008 -0.00233 -0.00225 1.91676 A9 1.94429 0.00013 0.00012 0.00049 0.00061 1.94490 A10 1.88128 -0.00010 0.00062 -0.00353 -0.00290 1.87838 A11 1.90926 -0.00001 0.00036 0.00007 0.00042 1.90969 A12 1.89175 0.00008 0.00012 -0.00012 0.00001 1.89176 A13 1.89126 0.00019 0.00017 0.00017 0.00033 1.89158 A14 1.90865 0.00004 0.00039 0.00063 0.00102 1.90967 A15 1.94593 -0.00004 0.00037 -0.00101 -0.00064 1.94529 A16 1.88103 -0.00012 0.00069 -0.00347 -0.00277 1.87826 A17 1.91928 -0.00025 -0.00037 -0.00231 -0.00268 1.91661 A18 1.91637 0.00017 -0.00123 0.00583 0.00460 1.92097 A19 2.01358 0.00034 0.00118 -0.00080 0.00026 2.01385 A20 2.17882 -0.00004 -0.00093 0.00194 0.00089 2.17971 A21 2.09078 -0.00030 -0.00025 -0.00118 -0.00154 2.08924 A22 2.12662 -0.00007 -0.00082 0.00180 0.00084 2.12746 A23 2.12640 0.00010 -0.00048 0.00185 0.00124 2.12764 A24 2.03000 -0.00001 0.00130 -0.00314 -0.00197 2.02803 D1 -0.00234 0.00012 0.00075 0.00904 0.00978 0.00745 D2 -3.14079 -0.00011 0.00000 0.00271 0.00271 -3.13808 D3 3.13592 -0.00020 -0.00049 -0.01249 -0.01298 3.12294 D4 -0.00254 -0.00044 -0.00124 -0.01881 -0.02005 -0.02259 D5 -3.06325 -0.00001 -0.00308 0.01638 0.01330 -3.04995 D6 -0.99582 -0.00019 -0.00305 0.01382 0.01077 -0.98505 D7 1.10172 -0.00014 -0.00276 0.01244 0.00968 1.11140 D8 0.08155 0.00031 -0.00187 0.03706 0.03519 0.11674 D9 2.14898 0.00012 -0.00184 0.03449 0.03266 2.18164 D10 -2.03666 0.00018 -0.00155 0.03311 0.03157 -2.00510 D11 1.02826 0.00016 -0.00017 0.00233 0.00216 1.03043 D12 -1.01776 0.00017 -0.00131 0.00603 0.00472 -1.01303 D13 -3.14034 -0.00005 -0.00028 -0.00107 -0.00135 3.14150 D14 -1.09446 -0.00003 0.00112 -0.00459 -0.00348 -1.09793 D15 -3.14048 -0.00001 -0.00003 -0.00089 -0.00091 -3.14139 D16 1.02013 -0.00023 0.00100 -0.00799 -0.00699 1.01314 D17 -3.14139 0.00005 0.00010 -0.00034 -0.00025 3.14155 D18 1.09578 0.00007 -0.00105 0.00336 0.00232 1.09810 D19 -1.02680 -0.00015 -0.00002 -0.00374 -0.00375 -1.03056 D20 -1.09870 0.00018 0.00264 -0.00986 -0.00721 -1.10592 D21 2.04106 -0.00021 0.00212 -0.03766 -0.03555 2.00552 D22 0.99947 0.00023 0.00285 -0.01185 -0.00900 0.99047 D23 -2.14395 -0.00017 0.00232 -0.03965 -0.03733 -2.18128 D24 3.06638 0.00004 0.00274 -0.01396 -0.01122 3.05516 D25 -0.07704 -0.00036 0.00221 -0.04176 -0.03956 -0.11659 D26 0.01042 -0.00003 -0.00017 0.00744 0.00726 0.01768 D27 3.13138 0.00098 0.00166 0.03816 0.03981 -3.11200 D28 -3.13308 -0.00044 -0.00071 -0.02150 -0.02221 3.12790 D29 -0.01212 0.00057 0.00112 0.00921 0.01034 -0.00178 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.045950 0.001800 NO RMS Displacement 0.016583 0.001200 NO Predicted change in Energy=-6.168713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.568490 -3.053947 -0.026034 2 1 0 5.724487 -3.018875 -0.694418 3 6 0 6.874958 -1.995261 0.693867 4 1 0 6.302024 -1.088998 0.642429 5 1 0 7.711023 -1.990418 1.369235 6 6 0 7.338273 -4.351289 -0.023986 7 1 0 8.107590 -4.326392 0.740781 8 1 0 6.670478 -5.175266 0.208234 9 6 0 7.991972 -4.625051 -1.404659 10 1 0 8.659711 -3.800946 -1.636740 11 1 0 7.222654 -4.649741 -2.169456 12 6 0 8.761975 -5.922173 -1.403140 13 1 0 9.602992 -5.959171 -0.731062 14 6 0 8.455698 -6.980460 -2.123665 15 1 0 7.617053 -6.986492 -2.795831 16 1 0 9.022808 -7.889957 -2.065351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077176 0.000000 3 C 1.316433 2.073332 0.000000 4 H 2.092576 2.417671 1.073411 0.000000 5 H 2.093621 3.043470 1.074779 1.823756 0.000000 6 C 1.508531 2.197524 2.506161 3.487186 2.766535 7 H 2.139147 3.073854 2.637377 3.708162 2.451325 8 H 2.136651 2.521846 3.223366 4.125758 3.545972 9 C 2.528888 2.868053 3.545043 4.421557 3.835975 10 H 2.743280 3.180431 3.446385 4.255345 3.635093 11 H 2.751135 2.660820 3.919920 4.629595 4.453406 12 C 3.864521 4.261192 4.835175 5.796145 4.924354 13 H 4.259765 4.867184 5.018484 6.041644 4.872555 14 C 4.835195 5.019603 5.940491 6.855575 6.136399 15 H 4.923025 4.872343 6.135234 6.952077 6.505180 16 H 5.793918 6.040350 6.853758 7.809468 6.951382 6 7 8 9 10 6 C 0.000000 7 H 1.085052 0.000000 8 H 1.085733 1.751994 0.000000 9 C 1.551942 2.169211 2.156503 0.000000 10 H 2.156397 2.496705 3.041337 1.085765 0.000000 11 H 2.169212 3.058944 2.496895 1.085069 1.751962 12 C 2.529164 2.751570 2.743858 1.508454 2.136500 13 H 2.866042 2.658668 3.177487 2.197497 2.523483 14 C 3.545395 3.920498 3.447243 2.505985 3.223046 15 H 3.834728 4.452458 3.633311 2.766285 3.546595 16 H 4.418937 4.627202 4.251140 3.486940 4.127416 11 12 13 14 15 11 H 0.000000 12 C 2.139119 0.000000 13 H 3.074019 1.077204 0.000000 14 C 2.637185 1.316408 2.073320 0.000000 15 H 2.451184 2.093612 3.043455 1.074789 0.000000 16 H 3.708153 2.092542 2.417618 1.073406 1.823732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870548 0.451645 0.173303 2 1 0 1.886131 1.528709 0.173951 3 6 0 2.958546 -0.216325 -0.147746 4 1 0 3.874157 0.280973 -0.405742 5 1 0 2.981502 -1.290751 -0.162977 6 6 0 0.544428 -0.176108 0.524013 7 1 0 0.648342 -1.254273 0.588040 8 1 0 0.213532 0.180451 1.494678 9 6 0 -0.544565 0.175909 -0.524178 10 1 0 -0.213481 -0.180691 -1.494799 11 1 0 -0.648324 1.254098 -0.588342 12 6 0 -1.870827 -0.451678 -0.174040 13 1 0 -1.885231 -1.528777 -0.169701 14 6 0 -2.958853 0.216543 0.146286 15 1 0 -2.980400 1.290943 0.165558 16 1 0 -3.871891 -0.280606 0.413502 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9433338 1.3624534 1.3451693 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 213.0658970003 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.015224 0.000240 0.000301 Ang= 1.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692513683 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000507532 0.000756418 -0.000665515 2 1 -0.000093649 0.000071975 0.000367008 3 6 -0.000093834 -0.000234435 0.000087119 4 1 -0.000124326 -0.000098416 -0.000097672 5 1 -0.000017677 -0.000210130 -0.000115980 6 6 -0.000125336 -0.000607642 0.000976256 7 1 -0.000128394 0.000201001 -0.000118212 8 1 0.000141613 -0.000147572 -0.000149169 9 6 0.000318075 0.000733347 -0.001185018 10 1 -0.000186725 0.000177208 0.000160780 11 1 0.000144637 -0.000203898 0.000121061 12 6 -0.000678003 -0.000868616 0.000895011 13 1 0.000224167 0.000011478 -0.000546917 14 6 -0.000629581 -0.000209990 0.000789256 15 1 0.000302112 0.000368197 -0.000229298 16 1 0.000439387 0.000261074 -0.000288711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185018 RMS 0.000440711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680269 RMS 0.000228173 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.43D-05 DEPred=-6.17D-05 R= 3.93D-01 Trust test= 3.93D-01 RLast= 1.06D-01 DXMaxT set to 5.82D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01311 0.01586 Eigenvalues --- 0.02620 0.02681 0.02683 0.03768 0.04078 Eigenvalues --- 0.04485 0.05292 0.05365 0.08978 0.09132 Eigenvalues --- 0.12642 0.13051 0.14736 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16081 0.20276 0.21955 Eigenvalues --- 0.22003 0.23016 0.27282 0.28522 0.29275 Eigenvalues --- 0.36940 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37253 0.37360 Eigenvalues --- 0.53931 0.60025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.07126728D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62466 0.37534 Iteration 1 RMS(Cart)= 0.00397467 RMS(Int)= 0.00002274 Iteration 2 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03557 -0.00015 -0.00004 -0.00034 -0.00038 2.03519 R2 2.48770 -0.00056 -0.00036 -0.00038 -0.00074 2.48696 R3 2.85071 0.00016 0.00049 0.00016 0.00064 2.85135 R4 2.02845 -0.00001 -0.00007 0.00006 -0.00001 2.02845 R5 2.03104 -0.00009 -0.00003 -0.00022 -0.00025 2.03079 R6 2.05045 -0.00017 0.00019 -0.00063 -0.00044 2.05001 R7 2.05174 -0.00001 0.00037 -0.00052 -0.00015 2.05158 R8 2.93275 0.00018 -0.00113 0.00210 0.00097 2.93371 R9 2.05180 -0.00001 0.00045 -0.00066 -0.00021 2.05159 R10 2.05048 -0.00018 0.00014 -0.00058 -0.00045 2.05004 R11 2.85056 0.00020 0.00070 -0.00003 0.00067 2.85123 R12 2.03562 -0.00017 -0.00005 -0.00036 -0.00041 2.03521 R13 2.48765 -0.00051 -0.00033 -0.00036 -0.00069 2.48696 R14 2.03106 -0.00009 -0.00004 -0.00021 -0.00026 2.03080 R15 2.02844 0.00000 -0.00005 0.00005 0.00000 2.02844 A1 2.08926 -0.00007 0.00062 -0.00131 -0.00067 2.08859 A2 2.01382 0.00031 0.00003 0.00159 0.00164 2.01545 A3 2.17984 -0.00024 -0.00056 -0.00030 -0.00084 2.17900 A4 2.12765 -0.00010 -0.00049 0.00004 -0.00044 2.12721 A5 2.12745 -0.00018 -0.00027 -0.00077 -0.00104 2.12642 A6 2.02808 0.00028 0.00076 0.00071 0.00147 2.02955 A7 1.92093 -0.00007 -0.00147 0.00007 -0.00141 1.91952 A8 1.91676 0.00033 0.00084 0.00083 0.00168 1.91843 A9 1.94490 -0.00034 -0.00023 -0.00069 -0.00092 1.94398 A10 1.87838 0.00001 0.00109 -0.00037 0.00072 1.87910 A11 1.90969 0.00017 -0.00016 0.00044 0.00028 1.90997 A12 1.89176 -0.00009 0.00000 -0.00028 -0.00028 1.89148 A13 1.89158 -0.00007 -0.00012 -0.00005 -0.00017 1.89142 A14 1.90967 0.00021 -0.00038 0.00073 0.00035 1.91001 A15 1.94529 -0.00048 0.00024 -0.00154 -0.00130 1.94400 A16 1.87826 -0.00001 0.00104 -0.00027 0.00077 1.87904 A17 1.91661 0.00041 0.00100 0.00081 0.00182 1.91842 A18 1.92097 -0.00004 -0.00173 0.00035 -0.00138 1.91959 A19 2.01385 0.00029 -0.00010 0.00175 0.00167 2.01551 A20 2.17971 -0.00020 -0.00033 -0.00043 -0.00075 2.17896 A21 2.08924 -0.00009 0.00058 -0.00123 -0.00064 2.08860 A22 2.12746 -0.00018 -0.00032 -0.00073 -0.00102 2.12644 A23 2.12764 -0.00009 -0.00047 0.00003 -0.00042 2.12722 A24 2.02803 0.00028 0.00074 0.00073 0.00149 2.02952 D1 0.00745 -0.00008 -0.00367 0.00045 -0.00322 0.00423 D2 -3.13808 -0.00010 -0.00102 -0.00399 -0.00500 3.14010 D3 3.12294 0.00014 0.00487 -0.00052 0.00434 3.12728 D4 -0.02259 0.00011 0.00753 -0.00496 0.00256 -0.02003 D5 -3.04995 0.00004 -0.00499 0.01388 0.00889 -3.04105 D6 -0.98505 0.00021 -0.00404 0.01398 0.00994 -0.97511 D7 1.11140 0.00010 -0.00363 0.01374 0.01011 1.12151 D8 0.11674 -0.00016 -0.01321 0.01485 0.00164 0.11838 D9 2.18164 0.00001 -0.01226 0.01495 0.00269 2.18433 D10 -2.00510 -0.00010 -0.01185 0.01471 0.00286 -2.00224 D11 1.03043 -0.00015 -0.00081 -0.00042 -0.00123 1.02919 D12 -1.01303 -0.00021 -0.00177 -0.00048 -0.00225 -1.01529 D13 3.14150 0.00002 0.00051 -0.00040 0.00010 -3.14158 D14 -1.09793 0.00005 0.00130 -0.00035 0.00095 -1.09698 D15 -3.14139 -0.00001 0.00034 -0.00041 -0.00007 -3.14146 D16 1.01314 0.00022 0.00262 -0.00033 0.00229 1.01543 D17 3.14155 -0.00001 0.00009 0.00000 0.00009 -3.14154 D18 1.09810 -0.00007 -0.00087 -0.00006 -0.00093 1.09717 D19 -1.03056 0.00016 0.00141 0.00002 0.00143 -1.02913 D20 -1.10592 -0.00020 0.00271 -0.01863 -0.01593 -1.12185 D21 2.00552 0.00018 0.01334 -0.01513 -0.00178 2.00373 D22 0.99047 -0.00033 0.00338 -0.01914 -0.01577 0.97470 D23 -2.18128 0.00005 0.01401 -0.01564 -0.00162 -2.18291 D24 3.05516 -0.00012 0.00421 -0.01876 -0.01456 3.04060 D25 -0.11659 0.00026 0.01485 -0.01526 -0.00041 -0.11700 D26 0.01768 0.00020 -0.00273 0.00337 0.00065 0.01833 D27 -3.11200 -0.00068 -0.01494 0.00028 -0.01466 -3.12666 D28 3.12790 0.00060 0.00833 0.00706 0.01539 -3.13990 D29 -0.00178 -0.00028 -0.00388 0.00397 0.00008 -0.00170 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.011124 0.001800 NO RMS Displacement 0.003978 0.001200 NO Predicted change in Energy=-2.092355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.567932 -3.053077 -0.027555 2 1 0 5.720046 -3.018169 -0.690688 3 6 0 6.876450 -1.994954 0.691584 4 1 0 6.302939 -1.088957 0.642025 5 1 0 7.713835 -1.991854 1.365118 6 6 0 7.335799 -4.351943 -0.023645 7 1 0 8.103023 -4.326681 0.742878 8 1 0 6.667455 -5.176020 0.206248 9 6 0 7.992942 -4.625111 -1.403376 10 1 0 8.661313 -3.801026 -1.633182 11 1 0 7.225758 -4.650245 -2.169965 12 6 0 8.760775 -5.923924 -1.399494 13 1 0 9.608878 -5.958795 -0.736614 14 6 0 8.453137 -6.981455 -2.119877 15 1 0 7.615692 -6.984523 -2.793344 16 1 0 9.026212 -7.887704 -2.069911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076975 0.000000 3 C 1.316043 2.072418 0.000000 4 H 2.091967 2.416143 1.073407 0.000000 5 H 2.092564 3.042179 1.074649 1.824477 0.000000 6 C 1.508870 2.198763 2.505584 3.486688 2.764342 7 H 2.138256 3.073418 2.635159 3.705851 2.447461 8 H 2.138097 2.521586 3.224657 4.126362 3.546379 9 C 2.528800 2.873368 3.543041 4.420878 3.830992 10 H 2.742209 3.186254 3.442698 4.253682 3.627756 11 H 2.752017 2.668164 3.919318 4.630514 4.449952 12 C 3.864264 4.265190 4.833228 5.795314 4.919383 13 H 4.265363 4.875696 5.021748 6.045263 4.872893 14 C 4.833628 5.021952 5.937630 6.853684 6.130895 15 H 4.919721 4.873048 6.130824 6.948581 6.498398 16 H 5.795514 6.045276 6.853600 7.809851 6.948583 6 7 8 9 10 6 C 0.000000 7 H 1.084817 0.000000 8 H 1.085651 1.752200 0.000000 9 C 1.552455 2.169697 2.156688 0.000000 10 H 2.156642 2.496730 3.041312 1.085655 0.000000 11 H 2.169743 3.059238 2.496903 1.084833 1.752178 12 C 2.528763 2.752014 2.742217 1.508806 2.138036 13 H 2.873532 2.668388 3.186487 2.198757 2.521445 14 C 3.543581 3.919920 3.443706 2.505496 3.224181 15 H 3.831456 4.450448 3.628690 2.764264 3.545977 16 H 4.421121 4.630869 4.254158 3.486607 4.126115 11 12 13 14 15 11 H 0.000000 12 C 2.138260 0.000000 13 H 3.073444 1.076989 0.000000 14 C 2.635054 1.316042 2.072435 0.000000 15 H 2.447346 2.092583 3.042211 1.074654 0.000000 16 H 3.705777 2.091973 2.416169 1.073405 1.824461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870601 0.453445 0.169503 2 1 0 1.890287 1.530239 0.168076 3 6 0 2.957003 -0.218343 -0.147356 4 1 0 3.873853 0.276036 -0.406547 5 1 0 2.976784 -1.292775 -0.155917 6 6 0 0.544261 -0.170980 0.526722 7 1 0 0.649511 -1.248169 0.600308 8 1 0 0.211897 0.194352 1.493524 9 6 0 -0.544157 0.170916 -0.526164 10 1 0 -0.211755 -0.194491 -1.492929 11 1 0 -0.649347 1.248117 -0.599886 12 6 0 -1.870454 -0.453463 -0.168976 13 1 0 -1.890303 -1.530269 -0.167842 14 6 0 -2.957255 0.218421 0.146301 15 1 0 -2.976958 1.292860 0.154916 16 1 0 -3.873970 -0.275873 0.406119 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9236920 1.3632516 1.3460009 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 213.0851377627 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003815 0.000004 0.000116 Ang= 0.44 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) = -231.692534363 A.U. after 10 cycles NFock= 10 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 -0.000051645 -0.000029591 -0.000218127 2 1 0.000016233 0.000016677 0.000002727 3 6 -0.000034932 0.000054846 0.000257548 4 1 0.000022204 -0.000015282 -0.000074980 5 1 0.000062026 -0.000007435 -0.000056284 6 6 -0.000128348 -0.000062841 0.000333015 7 1 0.000034136 0.000057159 -0.000068976 8 1 0.000049489 -0.000024357 -0.000095973 9 6 0.000095073 0.000098802 -0.000312828 10 1 -0.000047030 0.000022661 0.000096934 11 1 -0.000028890 -0.000065200 0.000080455 12 6 0.000184329 0.000068281 0.000057343 13 1 -0.000070488 -0.000039550 0.000045935 14 6 -0.000097830 -0.000141997 -0.000090075 15 1 -0.000034130 0.000025601 0.000028528 16 1 0.000029803 0.000042225 0.000014759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333015 RMS 0.000104353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116825 RMS 0.000049684 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= -2.07D-05 DEPred=-2.09D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 9.7822D-01 1.1922D-01 Trust test= 9.88D-01 RLast= 3.97D-02 DXMaxT set to 5.82D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00208 0.00237 0.00237 0.01313 0.01670 Eigenvalues --- 0.02635 0.02681 0.02842 0.03956 0.04084 Eigenvalues --- 0.04450 0.05292 0.05366 0.08914 0.08989 Eigenvalues --- 0.12635 0.12761 0.14737 0.15967 0.15999 Eigenvalues --- 0.16000 0.16000 0.16053 0.20794 0.21942 Eigenvalues --- 0.21997 0.22178 0.27444 0.28519 0.29068 Eigenvalues --- 0.36735 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37249 0.37356 Eigenvalues --- 0.53931 0.61502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.22920337D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91831 0.04132 0.04037 Iteration 1 RMS(Cart)= 0.00128049 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000143 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 2.03519 -0.00001 0.00003 -0.00011 -0.00009 2.03510 R2 2.48696 0.00011 0.00002 0.00017 0.00020 2.48716 R3 2.85135 0.00001 0.00000 0.00015 0.00015 2.85150 R4 2.02845 -0.00002 -0.00001 -0.00005 -0.00006 2.02839 R5 2.03079 0.00001 0.00002 -0.00002 0.00000 2.03079 R6 2.05001 -0.00002 0.00006 -0.00019 -0.00013 2.04987 R7 2.05158 -0.00003 0.00005 -0.00018 -0.00013 2.05145 R8 2.93371 0.00008 -0.00020 0.00056 0.00036 2.93407 R9 2.05159 -0.00003 0.00007 -0.00020 -0.00014 2.05145 R10 2.05004 -0.00003 0.00005 -0.00021 -0.00016 2.04988 R11 2.85123 0.00005 0.00002 0.00025 0.00027 2.85150 R12 2.03521 -0.00003 0.00003 -0.00015 -0.00012 2.03510 R13 2.48696 0.00011 0.00002 0.00018 0.00020 2.48716 R14 2.03080 0.00001 0.00002 -0.00003 -0.00001 2.03079 R15 2.02844 -0.00002 -0.00001 -0.00005 -0.00005 2.02839 A1 2.08859 0.00004 0.00012 -0.00003 0.00009 2.08868 A2 2.01545 0.00007 -0.00013 0.00069 0.00056 2.01601 A3 2.17900 -0.00012 0.00001 -0.00066 -0.00065 2.17836 A4 2.12721 -0.00004 -0.00002 -0.00025 -0.00027 2.12694 A5 2.12642 -0.00002 0.00006 -0.00028 -0.00022 2.12619 A6 2.02955 0.00005 -0.00004 0.00054 0.00050 2.03005 A7 1.91952 0.00001 -0.00004 -0.00026 -0.00031 1.91922 A8 1.91843 0.00009 -0.00005 0.00101 0.00096 1.91940 A9 1.94398 -0.00007 0.00005 -0.00059 -0.00054 1.94344 A10 1.87910 0.00004 0.00006 0.00074 0.00079 1.87989 A11 1.90997 -0.00001 -0.00004 -0.00038 -0.00042 1.90955 A12 1.89148 -0.00006 0.00002 -0.00047 -0.00045 1.89103 A13 1.89142 -0.00006 0.00000 -0.00040 -0.00040 1.89101 A14 1.91001 -0.00001 -0.00007 -0.00039 -0.00046 1.90956 A15 1.94400 -0.00006 0.00013 -0.00067 -0.00054 1.94345 A16 1.87904 0.00004 0.00005 0.00080 0.00085 1.87989 A17 1.91842 0.00009 -0.00004 0.00100 0.00096 1.91938 A18 1.91959 0.00000 -0.00007 -0.00029 -0.00037 1.91922 A19 2.01551 0.00006 -0.00015 0.00064 0.00050 2.01601 A20 2.17896 -0.00010 0.00003 -0.00061 -0.00058 2.17838 A21 2.08860 0.00004 0.00011 -0.00007 0.00005 2.08865 A22 2.12644 -0.00002 0.00005 -0.00030 -0.00025 2.12619 A23 2.12722 -0.00004 -0.00002 -0.00026 -0.00027 2.12695 A24 2.02952 0.00006 -0.00004 0.00056 0.00053 2.03004 D1 0.00423 -0.00005 -0.00013 -0.00179 -0.00192 0.00230 D2 3.14010 0.00007 0.00030 0.00166 0.00196 -3.14112 D3 3.12728 -0.00006 0.00017 -0.00192 -0.00175 3.12553 D4 -0.02003 0.00006 0.00060 0.00153 0.00213 -0.01790 D5 -3.04105 -0.00006 -0.00126 0.00138 0.00012 -3.04093 D6 -0.97511 0.00005 -0.00125 0.00274 0.00149 -0.97361 D7 1.12151 0.00000 -0.00122 0.00243 0.00122 1.12273 D8 0.11838 -0.00005 -0.00155 0.00151 -0.00004 0.11834 D9 2.18433 0.00006 -0.00154 0.00287 0.00133 2.18566 D10 -2.00224 0.00000 -0.00151 0.00256 0.00106 -2.00118 D11 1.02919 -0.00003 0.00001 -0.00060 -0.00059 1.02860 D12 -1.01529 -0.00005 -0.00001 -0.00112 -0.00112 -1.01641 D13 -3.14158 0.00000 0.00005 -0.00004 0.00000 -3.14158 D14 -1.09698 0.00001 0.00006 0.00038 0.00044 -1.09654 D15 -3.14146 0.00000 0.00004 -0.00014 -0.00010 -3.14156 D16 1.01543 0.00004 0.00009 0.00093 0.00103 1.01646 D17 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D18 1.09717 -0.00001 -0.00002 -0.00054 -0.00056 1.09661 D19 -1.02913 0.00004 0.00003 0.00053 0.00057 -1.02856 D20 -1.12185 0.00002 0.00159 -0.00169 -0.00010 -1.12194 D21 2.00373 -0.00003 0.00158 -0.00433 -0.00275 2.00099 D22 0.97470 -0.00003 0.00165 -0.00197 -0.00032 0.97438 D23 -2.18291 -0.00007 0.00164 -0.00461 -0.00297 -2.18587 D24 3.04060 0.00008 0.00164 -0.00055 0.00109 3.04169 D25 -0.11700 0.00003 0.00163 -0.00319 -0.00156 -0.11856 D26 0.01833 0.00000 -0.00035 0.00132 0.00097 0.01930 D27 -3.12666 0.00001 -0.00041 0.00084 0.00043 -3.12623 D28 -3.13990 -0.00005 -0.00036 -0.00142 -0.00178 3.14151 D29 -0.00170 -0.00004 -0.00042 -0.00189 -0.00232 -0.00402 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003307 0.001800 NO RMS Displacement 0.001281 0.001200 NO Predicted change in Energy=-1.055688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.567283 -3.053784 -0.027735 2 1 0 5.719197 -3.018529 -0.690520 3 6 0 6.876332 -1.995927 0.691757 4 1 0 6.303866 -1.089355 0.641293 5 1 0 7.715089 -1.992909 1.363579 6 6 0 7.335420 -4.352586 -0.023829 7 1 0 8.102550 -4.326854 0.742673 8 1 0 6.667810 -5.177549 0.204685 9 6 0 7.993575 -4.624234 -1.403592 10 1 0 8.661202 -3.799275 -1.632076 11 1 0 7.226453 -4.649929 -2.170105 12 6 0 8.761703 -5.923035 -1.399714 13 1 0 9.609341 -5.958571 -0.736375 14 6 0 8.452541 -6.980961 -2.119061 15 1 0 7.614433 -6.983621 -2.791692 16 1 0 9.025392 -7.887318 -2.069086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.316146 2.072527 0.000000 4 H 2.091881 2.416046 1.073376 0.000000 5 H 2.092527 3.042172 1.074648 1.824735 0.000000 6 C 1.508951 2.199172 2.505327 3.486425 2.763535 7 H 2.138055 3.073455 2.634278 3.704988 2.446007 8 H 2.138809 2.522425 3.225437 4.127519 3.547079 9 C 2.528558 2.873944 3.542134 4.419506 3.828663 10 H 2.741197 3.186140 3.440643 4.250753 3.623816 11 H 2.751715 2.668794 3.918746 4.629559 4.448084 12 C 3.863988 4.265672 4.832293 5.794060 4.917020 13 H 4.265451 4.876389 5.021100 6.044286 4.870778 14 C 4.832242 5.021232 5.935967 6.851816 6.128074 15 H 4.917276 4.871222 6.128320 6.945887 6.494892 16 H 5.794175 6.044541 6.851949 7.808019 6.945801 6 7 8 9 10 6 C 0.000000 7 H 1.084747 0.000000 8 H 1.085581 1.752596 0.000000 9 C 1.552645 2.169507 2.156471 0.000000 10 H 2.156457 2.495969 3.040878 1.085581 0.000000 11 H 2.169513 3.058790 2.496015 1.084748 1.752595 12 C 2.528568 2.751745 2.741210 1.508947 2.138796 13 H 2.873609 2.668427 3.185623 2.199166 2.522658 14 C 3.542078 3.918712 3.440546 2.505336 3.225495 15 H 3.829003 4.448416 3.624399 2.763563 3.546899 16 H 4.419662 4.629744 4.251009 3.486438 4.127433 11 12 13 14 15 11 H 0.000000 12 C 2.138058 0.000000 13 H 3.073480 1.076927 0.000000 14 C 2.634313 1.316149 2.072508 0.000000 15 H 2.446021 2.092528 3.042156 1.074647 0.000000 16 H 3.705006 2.091889 2.416026 1.073377 1.824728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870219 0.454235 0.168928 2 1 0 1.890542 1.530967 0.165086 3 6 0 2.956287 -0.219059 -0.146308 4 1 0 3.872863 0.274356 -0.408159 5 1 0 2.974609 -1.293522 -0.154082 6 6 0 0.543785 -0.169402 0.527515 7 1 0 0.649324 -1.246333 0.603394 8 1 0 0.209904 0.198512 1.492735 9 6 0 -0.543784 0.169388 -0.527530 10 1 0 -0.209900 -0.198558 -1.492737 11 1 0 -0.649301 1.246320 -0.603442 12 6 0 -1.870227 -0.454225 -0.168957 13 1 0 -1.890367 -1.530954 -0.164372 14 6 0 -2.956245 0.219066 0.146468 15 1 0 -2.974875 1.293530 0.153190 16 1 0 -3.873006 -0.274343 0.407688 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9047612 1.3639024 1.3466814 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 213.0968820587 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: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001186 0.000029 0.000029 Ang= 0.14 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) = -231.692535167 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 -0.000035192 -0.000037752 0.000044329 2 1 0.000001148 -0.000009848 -0.000009483 3 6 0.000083928 0.000035678 -0.000105821 4 1 -0.000017174 -0.000009607 0.000032910 5 1 -0.000030170 -0.000010377 0.000044772 6 6 -0.000066197 0.000041456 0.000097075 7 1 0.000014820 -0.000001796 0.000004514 8 1 0.000006058 0.000013670 -0.000009444 9 6 0.000076043 -0.000036430 -0.000110479 10 1 -0.000006526 -0.000011601 0.000008644 11 1 -0.000013326 0.000001590 -0.000004558 12 6 -0.000040642 -0.000012658 0.000049933 13 1 0.000022449 0.000024429 -0.000014663 14 6 0.000028842 0.000031248 -0.000039109 15 1 -0.000002473 -0.000006927 -0.000005829 16 1 -0.000021586 -0.000011074 0.000017208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110479 RMS 0.000039424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109729 RMS 0.000019016 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.04D-07 DEPred=-1.06D-06 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 7.90D-03 DXNew= 9.7822D-01 2.3686D-02 Trust test= 7.62D-01 RLast= 7.90D-03 DXMaxT set to 5.82D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01336 0.01698 Eigenvalues --- 0.02651 0.02681 0.03521 0.04044 0.04134 Eigenvalues --- 0.04523 0.05175 0.05369 0.08502 0.08972 Eigenvalues --- 0.12631 0.12688 0.14905 0.15998 0.16000 Eigenvalues --- 0.16000 0.16018 0.16152 0.20437 0.21592 Eigenvalues --- 0.21966 0.22009 0.27591 0.28462 0.28964 Eigenvalues --- 0.36859 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37243 0.37295 0.37362 Eigenvalues --- 0.53932 0.61156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.17715471D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84585 0.18692 -0.01507 -0.01770 Iteration 1 RMS(Cart)= 0.00035057 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R2 2.48716 0.00001 -0.00004 0.00006 0.00002 2.48718 R3 2.85150 -0.00003 -0.00003 -0.00008 -0.00011 2.85140 R4 2.02839 0.00000 0.00001 -0.00002 -0.00001 2.02838 R5 2.03079 0.00000 -0.00001 0.00002 0.00002 2.03081 R6 2.04987 0.00001 0.00000 0.00003 0.00003 2.04990 R7 2.05145 -0.00002 0.00000 -0.00004 -0.00004 2.05141 R8 2.93407 0.00011 0.00003 0.00033 0.00036 2.93444 R9 2.05145 -0.00001 -0.00001 -0.00003 -0.00004 2.05141 R10 2.04988 0.00001 0.00000 0.00002 0.00002 2.04990 R11 2.85150 -0.00003 -0.00005 -0.00004 -0.00009 2.85141 R12 2.03510 0.00001 0.00001 0.00001 0.00001 2.03511 R13 2.48716 0.00000 -0.00004 0.00006 0.00002 2.48718 R14 2.03079 0.00001 0.00000 0.00002 0.00002 2.03081 R15 2.02839 0.00000 0.00001 -0.00002 -0.00001 2.02838 A1 2.08868 0.00002 -0.00007 0.00016 0.00010 2.08878 A2 2.01601 -0.00001 -0.00003 0.00000 -0.00003 2.01598 A3 2.17836 -0.00001 0.00010 -0.00017 -0.00007 2.17829 A4 2.12694 0.00000 0.00005 -0.00004 0.00001 2.12695 A5 2.12619 0.00001 0.00001 0.00002 0.00003 2.12622 A6 2.03005 -0.00001 -0.00007 0.00002 -0.00004 2.03001 A7 1.91922 0.00001 0.00007 -0.00001 0.00007 1.91928 A8 1.91940 0.00000 -0.00013 0.00023 0.00009 1.91949 A9 1.94344 0.00000 0.00006 -0.00015 -0.00008 1.94335 A10 1.87989 0.00000 -0.00015 0.00028 0.00013 1.88002 A11 1.90955 0.00000 0.00008 -0.00016 -0.00008 1.90947 A12 1.89103 0.00000 0.00006 -0.00018 -0.00012 1.89091 A13 1.89101 0.00000 0.00006 -0.00016 -0.00010 1.89092 A14 1.90956 0.00000 0.00010 -0.00019 -0.00009 1.90946 A15 1.94345 0.00000 0.00003 -0.00014 -0.00011 1.94335 A16 1.87989 0.00000 -0.00015 0.00028 0.00013 1.88002 A17 1.91938 0.00000 -0.00014 0.00027 0.00013 1.91951 A18 1.91922 0.00001 0.00009 -0.00005 0.00004 1.91927 A19 2.01601 -0.00001 -0.00002 -0.00002 -0.00004 2.01597 A20 2.17838 -0.00001 0.00008 -0.00015 -0.00007 2.17830 A21 2.08865 0.00002 -0.00006 0.00018 0.00012 2.08877 A22 2.12619 0.00001 0.00002 0.00001 0.00003 2.12622 A23 2.12695 0.00000 0.00005 -0.00005 0.00000 2.12695 A24 2.03004 -0.00001 -0.00007 0.00004 -0.00003 2.03001 D1 0.00230 0.00004 0.00036 0.00060 0.00097 0.00327 D2 -3.14112 -0.00004 -0.00042 -0.00055 -0.00097 3.14110 D3 3.12553 0.00003 0.00018 0.00038 0.00056 3.12609 D4 -0.01790 -0.00005 -0.00060 -0.00078 -0.00138 -0.01927 D5 -3.04093 -0.00001 0.00051 -0.00110 -0.00059 -3.04152 D6 -0.97361 0.00000 0.00029 -0.00063 -0.00034 -0.97395 D7 1.12273 -0.00001 0.00031 -0.00080 -0.00048 1.12225 D8 0.11834 0.00000 0.00068 -0.00088 -0.00020 0.11814 D9 2.18566 0.00001 0.00046 -0.00041 0.00005 2.18571 D10 -2.00118 0.00000 0.00049 -0.00058 -0.00009 -2.00127 D11 1.02860 0.00000 0.00009 -0.00009 0.00000 1.02860 D12 -1.01641 0.00000 0.00018 -0.00023 -0.00005 -1.01646 D13 -3.14158 0.00000 -0.00002 0.00005 0.00003 -3.14155 D14 -1.09654 0.00000 -0.00010 0.00012 0.00002 -1.09652 D15 -3.14156 0.00000 0.00000 -0.00002 -0.00003 -3.14158 D16 1.01646 0.00000 -0.00021 0.00026 0.00005 1.01651 D17 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D18 1.09661 0.00000 0.00010 -0.00016 -0.00007 1.09654 D19 -1.02856 0.00000 -0.00011 0.00012 0.00001 -1.02855 D20 -1.12194 -0.00001 -0.00063 0.00017 -0.00046 -1.12241 D21 2.00099 0.00001 -0.00026 0.00035 0.00009 2.00108 D22 0.97438 -0.00001 -0.00063 0.00006 -0.00057 0.97381 D23 -2.18587 0.00000 -0.00026 0.00024 -0.00001 -2.18589 D24 3.04169 0.00000 -0.00084 0.00054 -0.00030 3.04139 D25 -0.11856 0.00001 -0.00047 0.00072 0.00025 -0.11831 D26 0.01930 -0.00001 0.00000 -0.00029 -0.00029 0.01901 D27 -3.12623 0.00002 0.00016 0.00015 0.00030 -3.12592 D28 3.14151 0.00001 0.00039 -0.00011 0.00028 -3.14139 D29 -0.00402 0.00003 0.00054 0.00033 0.00088 -0.00314 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-1.380626D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3161 -DE/DX = 0.0 ! ! R3 R(1,6) 1.509 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0847 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5526 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0847 -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) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6727 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5089 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.8108 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8646 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8218 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3135 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9629 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9733 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.3507 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7098 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4092 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3482 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3471 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4096 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3517 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7096 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9726 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9634 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5089 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8118 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6708 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8218 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.865 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3128 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1319 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.027 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.0796 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -1.0253 -DE/DX = -0.0001 ! ! D5 D(2,1,6,7) -174.2326 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -55.784 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 64.3278 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 6.7806 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 125.2291 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -114.6591 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 58.9346 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -58.2362 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -179.9994 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8271 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.9979 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.2389 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.9984 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8308 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.9324 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.2826 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6481 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.828 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.2413 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.2763 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.793 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.1061 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1195 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.0046 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.567283 -3.053784 -0.027735 2 1 0 5.719197 -3.018529 -0.690520 3 6 0 6.876332 -1.995927 0.691757 4 1 0 6.303866 -1.089355 0.641293 5 1 0 7.715089 -1.992909 1.363579 6 6 0 7.335420 -4.352586 -0.023829 7 1 0 8.102550 -4.326854 0.742673 8 1 0 6.667810 -5.177549 0.204685 9 6 0 7.993575 -4.624234 -1.403592 10 1 0 8.661202 -3.799275 -1.632076 11 1 0 7.226453 -4.649929 -2.170105 12 6 0 8.761703 -5.923035 -1.399714 13 1 0 9.609341 -5.958571 -0.736375 14 6 0 8.452541 -6.980961 -2.119061 15 1 0 7.614433 -6.983621 -2.791692 16 1 0 9.025392 -7.887318 -2.069086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.316146 2.072527 0.000000 4 H 2.091881 2.416046 1.073376 0.000000 5 H 2.092527 3.042172 1.074648 1.824735 0.000000 6 C 1.508951 2.199172 2.505327 3.486425 2.763535 7 H 2.138055 3.073455 2.634278 3.704988 2.446007 8 H 2.138809 2.522425 3.225437 4.127519 3.547079 9 C 2.528558 2.873944 3.542134 4.419506 3.828663 10 H 2.741197 3.186140 3.440643 4.250753 3.623816 11 H 2.751715 2.668794 3.918746 4.629559 4.448084 12 C 3.863988 4.265672 4.832293 5.794060 4.917020 13 H 4.265451 4.876389 5.021100 6.044286 4.870778 14 C 4.832242 5.021232 5.935967 6.851816 6.128074 15 H 4.917276 4.871222 6.128320 6.945887 6.494892 16 H 5.794175 6.044541 6.851949 7.808019 6.945801 6 7 8 9 10 6 C 0.000000 7 H 1.084747 0.000000 8 H 1.085581 1.752596 0.000000 9 C 1.552645 2.169507 2.156471 0.000000 10 H 2.156457 2.495969 3.040878 1.085581 0.000000 11 H 2.169513 3.058790 2.496015 1.084748 1.752595 12 C 2.528568 2.751745 2.741210 1.508947 2.138796 13 H 2.873609 2.668427 3.185623 2.199166 2.522658 14 C 3.542078 3.918712 3.440546 2.505336 3.225495 15 H 3.829003 4.448416 3.624399 2.763563 3.546899 16 H 4.419662 4.629744 4.251009 3.486438 4.127433 11 12 13 14 15 11 H 0.000000 12 C 2.138058 0.000000 13 H 3.073480 1.076927 0.000000 14 C 2.634313 1.316149 2.072508 0.000000 15 H 2.446021 2.092528 3.042156 1.074647 0.000000 16 H 3.705006 2.091889 2.416026 1.073377 1.824728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870219 0.454235 0.168928 2 1 0 1.890542 1.530967 0.165086 3 6 0 2.956287 -0.219059 -0.146308 4 1 0 3.872863 0.274356 -0.408159 5 1 0 2.974609 -1.293522 -0.154082 6 6 0 0.543785 -0.169402 0.527515 7 1 0 0.649324 -1.246333 0.603394 8 1 0 0.209904 0.198512 1.492735 9 6 0 -0.543784 0.169388 -0.527530 10 1 0 -0.209900 -0.198558 -1.492737 11 1 0 -0.649301 1.246320 -0.603442 12 6 0 -1.870227 -0.454225 -0.168957 13 1 0 -1.890367 -1.530954 -0.164372 14 6 0 -2.956245 0.219066 0.146468 15 1 0 -2.974875 1.293530 0.153190 16 1 0 -3.873006 -0.274343 0.407688 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9047612 1.3639024 1.3466814 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16817 -11.16796 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09911 -1.05402 -0.97646 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56624 -0.56537 -0.52800 -0.49669 -0.48255 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34209 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43793 0.51320 0.53017 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85536 0.90357 0.92876 Alpha virt. eigenvalues -- 0.94066 0.98691 0.99996 1.01565 1.01845 Alpha virt. eigenvalues -- 1.09455 1.10514 1.11892 1.12369 1.12461 Alpha virt. eigenvalues -- 1.19321 1.21506 1.27298 1.30307 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36847 1.39495 1.39596 1.42239 Alpha virt. eigenvalues -- 1.43029 1.46178 1.62117 1.66276 1.72143 Alpha virt. eigenvalues -- 1.76266 1.81097 1.98569 2.16369 2.22789 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268835 0.398239 0.544561 -0.051145 -0.054806 0.273857 2 H 0.398239 0.459314 -0.040995 -0.002116 0.002310 -0.040141 3 C 0.544561 -0.040995 5.195562 0.396013 0.399801 -0.080074 4 H -0.051145 -0.002116 0.396013 0.466143 -0.021664 0.002627 5 H -0.054806 0.002310 0.399801 -0.021664 0.469528 -0.001950 6 C 0.273857 -0.040141 -0.080074 0.002627 -0.001950 5.463001 7 H -0.049635 0.002211 0.001784 0.000055 0.002262 0.391660 8 H -0.045498 -0.000554 0.000950 -0.000059 0.000057 0.382667 9 C -0.082186 -0.000135 0.000762 -0.000070 0.000056 0.234510 10 H 0.000958 0.000209 0.000918 -0.000010 0.000062 -0.049136 11 H -0.000107 0.001402 0.000182 0.000000 0.000003 -0.043512 12 C 0.004461 -0.000033 -0.000055 0.000001 -0.000001 -0.082185 13 H -0.000033 0.000000 0.000002 0.000000 0.000000 -0.000136 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.000763 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 7 8 9 10 11 12 1 C -0.049635 -0.045498 -0.082186 0.000958 -0.000107 0.004461 2 H 0.002211 -0.000554 -0.000135 0.000209 0.001402 -0.000033 3 C 0.001784 0.000950 0.000762 0.000918 0.000182 -0.000055 4 H 0.000055 -0.000059 -0.000070 -0.000010 0.000000 0.000001 5 H 0.002262 0.000057 0.000056 0.000062 0.000003 -0.000001 6 C 0.391660 0.382667 0.234510 -0.049136 -0.043512 -0.082185 7 H 0.499279 -0.022582 -0.043514 -0.001047 0.002815 -0.000108 8 H -0.022582 0.500977 -0.049135 0.003368 -0.001047 0.000959 9 C -0.043514 -0.049135 5.462995 0.382664 0.391655 0.273866 10 H -0.001047 0.003368 0.382664 0.500992 -0.022582 -0.045503 11 H 0.002815 -0.001047 0.391655 -0.022582 0.499280 -0.049630 12 C -0.000108 0.000959 0.273866 -0.045503 -0.049630 5.268825 13 H 0.001404 0.000209 -0.040143 -0.000554 0.002211 0.398240 14 C 0.000182 0.000918 -0.080075 0.000950 0.001783 0.544558 15 H 0.000003 0.000062 -0.001949 0.000057 0.002263 -0.054806 16 H 0.000000 -0.000010 0.002627 -0.000059 0.000055 -0.051144 13 14 15 16 1 C -0.000033 -0.000055 -0.000001 0.000001 2 H 0.000000 0.000002 0.000000 0.000000 3 C 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000136 0.000763 0.000056 -0.000070 7 H 0.001404 0.000182 0.000003 0.000000 8 H 0.000209 0.000918 0.000062 -0.000010 9 C -0.040143 -0.080075 -0.001949 0.002627 10 H -0.000554 0.000950 0.000057 -0.000059 11 H 0.002211 0.001783 0.002263 0.000055 12 C 0.398240 0.544558 -0.054806 -0.051144 13 H 0.459329 -0.041000 0.002310 -0.002116 14 C -0.041000 5.195572 0.399799 0.396015 15 H 0.002310 0.399799 0.469531 -0.021665 16 H -0.002116 0.396015 -0.021665 0.466142 Mulliken charges: 1 1 C -0.207446 2 H 0.220286 3 C -0.419412 4 H 0.210224 5 H 0.204341 6 C -0.451939 7 H 0.215231 8 H 0.228717 9 C -0.451927 10 H 0.228712 11 H 0.215229 12 C -0.207444 13 H 0.220276 14 C -0.419411 15 H 0.204340 16 H 0.210224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012840 3 C -0.004847 6 C -0.007992 9 C -0.007986 12 C 0.012832 14 C -0.004848 Electronic spatial extent (au): = 910.2424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= -0.0009 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9005 YY= -36.1947 ZZ= -42.0926 XY= -0.0377 XZ= -1.6302 YZ= 0.2364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1621 YY= 2.8679 ZZ= -3.0300 XY= -0.0377 XZ= -1.6302 YZ= 0.2364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0130 YYY= 0.0002 ZZZ= -0.0014 XYY= 0.0001 XXY= 0.0029 XXZ= -0.0143 XZZ= 0.0030 YZZ= 0.0000 YYZ= -0.0004 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1265 YYYY= -93.2262 ZZZZ= -87.8296 XXXY= 3.9024 XXXZ= -36.2525 YYYX= -1.7130 YYYZ= 0.1181 ZZZX= -1.0277 ZZZY= 1.3291 XXYY= -183.2020 XXZZ= -217.8833 YYZZ= -33.4059 XXYZ= -1.2449 YYXZ= -0.6235 ZZXY= -0.2045 N-N= 2.130968820587D+02 E-N=-9.643688499508D+02 KE= 2.312830709897D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RHF|3-21G|C6H10|VR813|09-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_ant i2||0,1|C,6.5672832442,-3.0537838994,-0.0277349459|H,5.7191967393,-3.0 185290664,-0.6905198803|C,6.8763321286,-1.9959269332,0.6917570816|H,6. 3038663242,-1.0893552643,0.641293149|H,7.7150893833,-1.9929085965,1.36 35794079|C,7.3354196112,-4.3525855461,-0.023829116|H,8.1025496996,-4.3 268539329,0.7426727074|H,6.6678099844,-5.1775493209,0.2046851603|C,7.9 935751201,-4.6242338967,-1.4035917123|H,8.6612017704,-3.7992754378,-1. 6320760467|H,7.2264533498,-4.6499293385,-2.1701048887|C,8.7617026132,- 5.9230352998,-1.3997139645|H,9.6093411514,-5.9585708194,-0.7363753665| C,8.4525413328,-6.9809611984,-2.1190611917|H,7.6144326107,-6.983621355 7,-2.7916920954|H,9.0253918667,-7.8873181042,-2.0690858682||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6925352|RMSD=3.393e-009|RMSF=3.942e-0 05|Dipole=0.0001956,0.0001386,-0.0002633|Quadrupole=0.4153936,0.466761 2,-0.8821548,-0.3707919,2.2814184,0.6259735|PG=C01 [X(C6H10)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 15:42:31 2015.