Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5136. 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 01-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\an ti_1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.94556 3.26221 -1.18923 H -0.50583 3.74395 -0.34103 H -0.33549 2.99641 -2.02713 C -2.27253 2.98755 -1.20594 H -2.71227 2.5058 -2.05415 C -3.15058 3.3701 0. H -4.16303 3.08061 -0.18986 H -3.10487 4.4281 0.15313 C -2.63725 2.64658 1.25881 H -2.68296 1.58858 1.10568 H -1.6248 2.93607 1.44867 C -3.51529 3.02913 2.46475 H -4.52241 3.35518 2.30889 C -3.01679 2.95423 3.7227 H -2.01043 2.62888 3.88484 H -3.63167 3.22135 4.55665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 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) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.8889 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 59.8889 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -60.1111 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -0.1111 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -120.1111 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 119.8889 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 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) 24.7948 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -155.2052 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -95.2052 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 84.7948 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 144.7948 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -35.2052 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945563 3.262209 -1.189232 2 1 0 -0.505830 3.743955 -0.341025 3 1 0 -0.335492 2.996410 -2.027125 4 6 0 -2.272533 2.987548 -1.205939 5 1 0 -2.712266 2.505802 -2.054146 6 6 0 -3.150580 3.370099 0.000000 7 1 0 -4.163025 3.080606 -0.189862 8 1 0 -3.104871 4.428099 0.153127 9 6 0 -2.637247 2.646576 1.258810 10 1 0 -2.682955 1.588576 1.105683 11 1 0 -1.624801 2.936069 1.448672 12 6 0 -3.515293 3.029127 2.464749 13 1 0 -4.522415 3.355183 2.308887 14 6 0 -3.016789 2.954225 3.722705 15 1 0 -2.010427 2.628883 3.884838 16 1 0 -3.631668 3.221346 4.556653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.373986 3.719941 4.246485 2.148263 2.431184 8 H 2.797113 2.732628 3.804299 2.148263 2.953205 9 C 3.038702 2.882126 4.027137 2.514809 3.316794 10 H 3.329597 3.387993 4.160176 2.732977 3.290392 11 H 2.743405 2.260042 3.707711 2.732977 3.692891 12 C 4.473189 4.176149 5.503557 3.875582 4.619430 13 H 5.003934 4.827643 6.038215 4.189406 4.799390 14 C 5.339659 4.841745 6.344421 4.984632 5.802225 15 H 5.223144 4.622242 6.155631 5.110122 5.981577 16 H 6.342873 5.833630 7.366241 5.925317 6.712673 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 2.514810 2.732978 2.732978 1.540000 2.148263 13 H 2.685724 2.539351 2.794258 2.271265 2.819966 14 C 3.748250 4.078971 3.862894 2.511867 2.970731 15 H 4.115983 4.630434 4.284933 2.699859 3.042735 16 H 4.584394 4.778238 4.596174 3.492135 3.933852 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.051523 1.070000 0.000000 14 C 2.666306 1.355200 2.103938 0.000000 15 H 2.485554 2.107479 3.053066 1.070000 0.000000 16 H 3.710586 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469457 0.860501 -0.180486 2 1 0 1.832184 1.518179 -0.733878 3 1 0 3.449899 1.181743 0.103127 4 6 0 2.039081 -0.377945 0.162434 5 1 0 2.676354 -1.035623 0.715827 6 6 0 0.627977 -0.840294 -0.245756 7 1 0 0.463618 -1.837321 0.106128 8 1 0 0.540291 -0.819363 -1.311952 9 6 0 -0.420371 0.102208 0.374128 10 1 0 -0.332685 0.081278 1.440324 11 1 0 -0.256011 1.099236 0.022244 12 6 0 -1.831475 -0.360140 -0.034062 13 1 0 -2.001831 -1.382956 -0.298119 14 6 0 -2.858225 0.523987 -0.059977 15 1 0 -2.694009 1.548076 0.203034 16 1 0 -3.836470 0.196839 -0.344425 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7839017 1.5501961 1.4186916 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 213.9848424360 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= 9.04D-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=4722605. 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) = -231.678825910 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -- -11.17787 -11.17615 -11.16541 -11.16488 -11.16031 Alpha occ. eigenvalues -- -11.15897 -1.09511 -1.04031 -0.96726 -0.86392 Alpha occ. eigenvalues -- -0.76289 -0.75314 -0.65605 -0.63559 -0.60510 Alpha occ. eigenvalues -- -0.58154 -0.55409 -0.52265 -0.50760 -0.48769 Alpha occ. eigenvalues -- -0.45801 -0.35619 -0.34768 Alpha virt. eigenvalues -- 0.17193 0.18221 0.28025 0.28706 0.30367 Alpha virt. eigenvalues -- 0.32276 0.33850 0.34779 0.36649 0.37941 Alpha virt. eigenvalues -- 0.39232 0.41276 0.45895 0.49254 0.51830 Alpha virt. eigenvalues -- 0.55825 0.57770 0.87713 0.89713 0.94715 Alpha virt. eigenvalues -- 0.96167 0.97726 0.99034 1.02084 1.05149 Alpha virt. eigenvalues -- 1.08299 1.08832 1.09956 1.10630 1.13209 Alpha virt. eigenvalues -- 1.19463 1.21652 1.28434 1.31907 1.33399 Alpha virt. eigenvalues -- 1.37017 1.38363 1.39250 1.40694 1.45206 Alpha virt. eigenvalues -- 1.45527 1.48073 1.62112 1.64171 1.67804 Alpha virt. eigenvalues -- 1.74512 1.80869 2.00754 2.07568 2.19818 Alpha virt. eigenvalues -- 2.55042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.233263 0.400143 0.394493 0.526562 -0.039343 -0.092908 2 H 0.400143 0.462669 -0.018878 -0.054281 0.001898 -0.001524 3 H 0.394493 -0.018878 0.460171 -0.049181 -0.001421 0.002390 4 C 0.526562 -0.054281 -0.049181 5.296427 0.402426 0.275303 5 H -0.039343 0.001898 -0.001421 0.402426 0.440457 -0.030503 6 C -0.092908 -0.001524 0.002390 0.275303 -0.030503 5.461143 7 H 0.003247 0.000047 -0.000047 -0.041751 -0.001895 0.388595 8 H -0.001269 0.000535 -0.000031 -0.041874 0.001289 0.388198 9 C -0.004350 0.000326 0.000063 -0.084461 0.001784 0.241207 10 H 0.001070 0.000008 -0.000018 0.000025 0.000051 -0.045948 11 H 0.001933 0.001607 -0.000008 -0.002430 0.000024 -0.042991 12 C 0.000064 -0.000024 0.000000 0.005312 -0.000033 -0.080231 13 H -0.000001 0.000000 0.000000 0.000013 0.000000 -0.002503 14 C -0.000003 -0.000002 0.000000 -0.000085 0.000000 0.003153 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000012 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 7 8 9 10 11 12 1 C 0.003247 -0.001269 -0.004350 0.001070 0.001933 0.000064 2 H 0.000047 0.000535 0.000326 0.000008 0.001607 -0.000024 3 H -0.000047 -0.000031 0.000063 -0.000018 -0.000008 0.000000 4 C -0.041751 -0.041874 -0.084461 0.000025 -0.002430 0.005312 5 H -0.001895 0.001289 0.001784 0.000051 0.000024 -0.000033 6 C 0.388595 0.388198 0.241207 -0.045948 -0.042991 -0.080231 7 H 0.500386 -0.023020 -0.043705 -0.001531 0.002962 -0.001780 8 H -0.023020 0.480498 -0.046076 0.003131 -0.001211 0.000747 9 C -0.043705 -0.046076 5.447056 0.384564 0.391362 0.261842 10 H -0.001531 0.003131 0.384564 0.488159 -0.021283 -0.045682 11 H 0.002962 -0.001211 0.391362 -0.021283 0.482474 -0.045711 12 C -0.001780 0.000747 0.261842 -0.045682 -0.045711 5.300373 13 H 0.001660 0.000626 -0.032693 0.001220 0.001724 0.398477 14 C 0.000067 0.000102 -0.083253 -0.001573 -0.000224 0.539095 15 H 0.000001 0.000006 -0.001388 0.000315 0.001436 -0.053729 16 H 0.000000 -0.000003 0.002582 -0.000055 0.000045 -0.051099 13 14 15 16 1 C -0.000001 -0.000003 -0.000001 0.000000 2 H 0.000000 -0.000002 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000013 -0.000085 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002503 0.003153 0.000012 -0.000072 7 H 0.001660 0.000067 0.000001 0.000000 8 H 0.000626 0.000102 0.000006 -0.000003 9 C -0.032693 -0.083253 -0.001388 0.002582 10 H 0.001220 -0.001573 0.000315 -0.000055 11 H 0.001724 -0.000224 0.001436 0.000045 12 C 0.398477 0.539095 -0.053729 -0.051099 13 H 0.447787 -0.039260 0.001983 -0.001352 14 C -0.039260 5.214547 0.400024 0.393912 15 H 0.001983 0.400024 0.463196 -0.019127 16 H -0.001352 0.393912 -0.019127 0.465718 Mulliken charges: 1 1 C -0.422901 2 H 0.207476 3 H 0.212467 4 C -0.232006 5 H 0.225266 6 C -0.463321 7 H 0.216764 8 H 0.238353 9 C -0.434860 10 H 0.237547 11 H 0.230293 12 C -0.227622 13 H 0.222320 14 C -0.426500 15 H 0.207273 16 H 0.209451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002958 4 C -0.006740 6 C -0.008204 9 C 0.032980 12 C -0.005302 14 C -0.009776 Electronic spatial extent (au): = 859.5162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1159 Y= -0.2541 Z= 0.0847 Tot= 0.2919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1019 YY= -36.7110 ZZ= -41.3121 XY= 0.0741 XZ= 1.6677 YZ= -0.5244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0603 YY= 2.3307 ZZ= -2.2704 XY= 0.0741 XZ= 1.6677 YZ= -0.5244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2938 YYY= 0.0667 ZZZ= 0.6024 XYY= -0.6992 XXY= 0.9235 XXZ= 2.1157 XZZ= 1.6654 YZZ= -1.0391 YYZ= -0.2880 XYZ= -3.8116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -913.7079 YYYY= -155.4249 ZZZZ= -70.5200 XXXY= 7.3708 XXXZ= 33.3895 YYYX= -1.0202 YYYZ= -2.3164 ZZZX= 0.4111 ZZZY= -0.0157 XXYY= -176.6656 XXZZ= -190.7248 YYZZ= -39.8857 XXYZ= -0.3267 YYXZ= 0.2846 ZZXY= -0.7611 N-N= 2.139848424360D+02 E-N=-9.660630428917D+02 KE= 2.311325457039D+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 -0.051774413 -0.013801439 -0.009199606 2 1 0.005146441 0.001624566 -0.001447674 3 1 0.005484892 0.001161034 0.001133966 4 6 0.044748490 0.020462430 0.014384980 5 1 -0.002592312 -0.001250049 -0.000998422 6 6 0.018341548 -0.017527874 -0.017178759 7 1 -0.010108049 -0.000283279 -0.000534746 8 1 -0.001899643 0.009857555 0.001096496 9 6 -0.030187778 0.016233050 0.009601419 10 1 0.001006206 -0.010045007 -0.002445611 11 1 0.007082107 -0.000567056 0.002925685 12 6 0.040052630 -0.011022254 0.043572923 13 1 -0.002672973 -0.000473207 -0.003787278 14 6 -0.027045204 0.006351751 -0.046846927 15 1 0.001735049 0.000304802 0.004577704 16 1 0.002683011 -0.001025022 0.005145851 ------------------------------------------------------------------- Cartesian Forces: Max 0.051774413 RMS 0.017621847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043094050 RMS 0.009039071 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52093349D-02 EMin= 2.36824016D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09484281 RMS(Int)= 0.00277304 Iteration 2 RMS(Cart)= 0.00419360 RMS(Int)= 0.00019441 Iteration 3 RMS(Cart)= 0.00000835 RMS(Int)= 0.00019431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00170 0.00000 0.00438 0.00438 2.02639 R2 2.02201 0.00195 0.00000 0.00503 0.00503 2.02704 R3 2.56096 -0.04264 0.00000 -0.07689 -0.07689 2.48407 R4 2.02201 0.00242 0.00000 0.00624 0.00624 2.02825 R5 2.91018 -0.00449 0.00000 -0.01495 -0.01495 2.89523 R6 2.02201 0.00974 0.00000 0.02512 0.02512 2.04713 R7 2.02201 0.00982 0.00000 0.02535 0.02535 2.04736 R8 2.91018 0.00808 0.00000 0.02690 0.02690 2.93708 R9 2.02201 0.01024 0.00000 0.02642 0.02642 2.04843 R10 2.02201 0.00707 0.00000 0.01824 0.01824 2.04024 R11 2.91018 -0.00778 0.00000 -0.02591 -0.02591 2.88427 R12 2.02201 0.00292 0.00000 0.00754 0.00754 2.02955 R13 2.56096 -0.04309 0.00000 -0.07772 -0.07772 2.48324 R14 2.02201 0.00223 0.00000 0.00576 0.00576 2.02777 R15 2.02201 0.00221 0.00000 0.00571 0.00571 2.02772 A1 2.09241 -0.00712 0.00000 -0.04064 -0.04067 2.05175 A2 2.09836 0.00340 0.00000 0.01941 0.01938 2.11773 A3 2.09241 0.00372 0.00000 0.02123 0.02120 2.11361 A4 2.09836 -0.00651 0.00000 -0.02496 -0.02500 2.07336 A5 2.09241 0.01672 0.00000 0.07110 0.07107 2.16348 A6 2.09241 -0.01022 0.00000 -0.04614 -0.04618 2.04624 A7 1.91063 -0.00294 0.00000 -0.00814 -0.00788 1.90276 A8 1.91063 -0.00379 0.00000 -0.00576 -0.00661 1.90403 A9 1.91063 0.01317 0.00000 0.06477 0.06437 1.97500 A10 1.91063 0.00029 0.00000 -0.02740 -0.02773 1.88291 A11 1.91063 -0.00474 0.00000 -0.02530 -0.02542 1.88521 A12 1.91063 -0.00199 0.00000 0.00183 0.00110 1.91173 A13 1.91063 -0.00330 0.00000 -0.01193 -0.01216 1.89847 A14 1.91063 -0.00126 0.00000 0.00173 0.00171 1.91234 A15 1.91063 0.01069 0.00000 0.05211 0.05189 1.96253 A16 1.91063 0.00028 0.00000 -0.02078 -0.02098 1.88965 A17 1.91063 -0.00222 0.00000 -0.00288 -0.00307 1.90757 A18 1.91063 -0.00419 0.00000 -0.01826 -0.01864 1.89199 A19 2.09241 -0.01079 0.00000 -0.05097 -0.05098 2.04143 A20 2.09836 0.01454 0.00000 0.06180 0.06180 2.16015 A21 2.09241 -0.00375 0.00000 -0.01083 -0.01084 2.08158 A22 2.09836 0.00218 0.00000 0.01243 0.01243 2.11079 A23 2.09241 0.00441 0.00000 0.02518 0.02518 2.11760 A24 2.09241 -0.00659 0.00000 -0.03761 -0.03761 2.05480 D1 -3.14159 -0.00120 0.00000 -0.03128 -0.03133 3.11026 D2 0.00000 -0.00077 0.00000 -0.01549 -0.01544 -0.01544 D3 0.00000 -0.00058 0.00000 -0.01661 -0.01666 -0.01666 D4 3.14159 -0.00015 0.00000 -0.00082 -0.00077 3.14082 D5 3.13965 -0.00258 0.00000 -0.07716 -0.07719 3.06247 D6 1.04526 0.00119 0.00000 -0.03509 -0.03500 1.01026 D7 -1.04914 -0.00211 0.00000 -0.07347 -0.07343 -1.12257 D8 -0.00194 -0.00214 0.00000 -0.06143 -0.06153 -0.06347 D9 -2.09633 0.00162 0.00000 -0.01936 -0.01934 -2.11567 D10 2.09246 -0.00168 0.00000 -0.05774 -0.05777 2.03469 D11 -1.04720 0.00169 0.00000 0.02733 0.02760 -1.01960 D12 1.04720 -0.00076 0.00000 -0.00437 -0.00418 1.04302 D13 3.14159 -0.00012 0.00000 0.00625 0.00665 -3.13494 D14 1.04720 0.00326 0.00000 0.04153 0.04133 1.08853 D15 3.14159 0.00080 0.00000 0.00984 0.00955 -3.13204 D16 -1.04720 0.00145 0.00000 0.02045 0.02039 -1.02681 D17 3.14159 -0.00051 0.00000 -0.00640 -0.00653 3.13507 D18 -1.04720 -0.00297 0.00000 -0.03810 -0.03831 -1.08550 D19 1.04720 -0.00232 0.00000 -0.02748 -0.02747 1.01972 D20 0.43275 0.00039 0.00000 0.04246 0.04261 0.47536 D21 -2.70884 0.00019 0.00000 0.03498 0.03520 -2.67365 D22 -1.66164 -0.00075 0.00000 0.02693 0.02688 -1.63477 D23 1.47995 -0.00095 0.00000 0.01945 0.01946 1.49941 D24 2.52715 0.00283 0.00000 0.06532 0.06512 2.59227 D25 -0.61445 0.00263 0.00000 0.05783 0.05770 -0.55674 D26 0.00000 0.00056 0.00000 0.01457 0.01462 0.01462 D27 3.14159 0.00052 0.00000 0.01366 0.01371 -3.12788 D28 3.14159 0.00035 0.00000 0.00709 0.00704 -3.13455 D29 0.00000 0.00031 0.00000 0.00618 0.00613 0.00613 Item Value Threshold Converged? Maximum Force 0.043094 0.000450 NO RMS Force 0.009039 0.000300 NO Maximum Displacement 0.365378 0.001800 NO RMS Displacement 0.092825 0.001200 NO Predicted change in Energy=-8.243844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947793 3.278774 -1.310953 2 1 0 -0.421611 3.798321 -0.534375 3 1 0 -0.393381 3.001631 -2.186411 4 6 0 -2.228943 3.004788 -1.203579 5 1 0 -2.721570 2.508785 -2.018000 6 6 0 -3.082723 3.368787 0.015378 7 1 0 -4.114031 3.103995 -0.184164 8 1 0 -3.038568 4.439931 0.171862 9 6 0 -2.640491 2.635436 1.312406 10 1 0 -2.695557 1.565948 1.144535 11 1 0 -1.616350 2.889945 1.540453 12 6 0 -3.507241 3.002665 2.513841 13 1 0 -4.516681 3.308136 2.310919 14 6 0 -3.088128 2.955823 3.758406 15 1 0 -2.083122 2.660639 3.991350 16 1 0 -3.735564 3.211109 4.575126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072320 0.000000 3 H 1.072664 1.834321 0.000000 4 C 1.314512 2.084221 2.082127 0.000000 5 H 2.058903 3.025535 2.385733 1.073304 0.000000 6 C 2.514991 2.751044 3.495030 1.532088 2.237110 7 H 3.365302 3.773421 4.226429 2.145369 2.378272 8 H 2.813958 2.785480 3.824548 2.146384 2.936887 9 C 3.187651 3.112287 4.174365 2.576038 3.333799 10 H 3.466680 3.601814 4.296092 2.793140 3.300189 11 H 2.954432 2.560754 3.923983 2.813924 3.745581 12 C 4.610429 4.409740 5.638128 3.931064 4.625881 13 H 5.084858 5.010547 6.109134 4.204458 4.754043 14 C 5.512144 5.123289 6.527220 5.036060 5.805263 15 H 5.457607 4.953497 6.413753 5.208358 6.045078 16 H 6.513230 6.118342 7.545359 5.975443 6.707515 6 7 8 9 10 6 C 0.000000 7 H 1.083295 0.000000 8 H 1.083414 1.751599 0.000000 9 C 1.554237 2.151880 2.171521 0.000000 10 H 2.162203 2.478528 3.053445 1.083983 0.000000 11 H 2.169191 3.042783 2.509621 1.079650 1.753399 12 C 2.560582 2.767254 2.787518 1.526289 2.144291 13 H 2.707291 2.535595 2.835726 2.229269 2.777078 14 C 3.765744 4.076554 3.881795 2.507178 2.986333 15 H 4.160413 4.664341 4.320561 2.736429 3.110913 16 H 4.608944 4.775517 4.624342 3.489402 3.944252 11 12 13 14 15 11 H 0.000000 12 C 2.129708 0.000000 13 H 3.029921 1.073992 0.000000 14 C 2.662665 1.314074 2.064002 0.000000 15 H 2.505465 2.080416 3.027427 1.073049 0.000000 16 H 3.715300 2.084341 2.397122 1.073022 1.836948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.594619 0.790521 -0.165353 2 1 0 2.065285 1.513117 -0.754870 3 1 0 3.591912 1.036683 0.143548 4 6 0 2.049698 -0.362141 0.154604 5 1 0 2.627004 -1.067235 0.721652 6 6 0 0.632544 -0.780540 -0.250253 7 1 0 0.460817 -1.801183 0.069631 8 1 0 0.549458 -0.751895 -1.330097 9 6 0 -0.472107 0.112977 0.379847 10 1 0 -0.381909 0.070167 1.459222 11 1 0 -0.330074 1.137017 0.068700 12 6 0 -1.877000 -0.323667 -0.026571 13 1 0 -2.011983 -1.359538 -0.275992 14 6 0 -2.908549 0.488852 -0.076674 15 1 0 -2.802822 1.529948 0.160762 16 1 0 -3.882923 0.136907 -0.356149 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7398522 1.4727277 1.3685416 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 213.2487334358 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002978 0.002535 0.003724 Ang= -0.62 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=4722478. 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) = -231.686577836 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.001273682 0.000568180 -0.000822629 2 1 0.003223636 0.000156481 0.000203818 3 1 0.002083217 0.000881477 0.000638781 4 6 -0.003371643 0.001190981 0.006609271 5 1 -0.002401734 -0.002116789 0.000759123 6 6 0.002768293 -0.003884804 -0.003510111 7 1 -0.001069402 0.001644469 -0.000504136 8 1 -0.000662471 0.000774704 0.001466953 9 6 -0.005647448 0.004262319 0.001071991 10 1 0.000495051 -0.000858591 -0.001032606 11 1 0.003251404 -0.001703360 -0.001122600 12 6 0.002875029 -0.000804397 -0.005815991 13 1 -0.001948001 -0.000866642 -0.002030705 14 6 -0.000582691 0.001191138 -0.000480069 15 1 0.000714092 0.000207188 0.003154264 16 1 0.001546351 -0.000642356 0.001414647 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609271 RMS 0.002349486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007009710 RMS 0.001989771 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= -7.75D-03 DEPred=-8.24D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6690D-01 Trust test= 9.40D-01 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01236 0.01240 Eigenvalues --- 0.02679 0.02681 0.02682 0.02698 0.03930 Eigenvalues --- 0.04004 0.05289 0.05352 0.09193 0.09265 Eigenvalues --- 0.12746 0.12850 0.14686 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.21022 0.22000 Eigenvalues --- 0.22002 0.23684 0.27905 0.28519 0.29278 Eigenvalues --- 0.36565 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37421 Eigenvalues --- 0.53930 0.60024 RFO step: Lambda=-2.24598889D-03 EMin= 2.35519664D-03 Quartic linear search produced a step of 0.01397. Iteration 1 RMS(Cart)= 0.07872302 RMS(Int)= 0.00271819 Iteration 2 RMS(Cart)= 0.00371518 RMS(Int)= 0.00005377 Iteration 3 RMS(Cart)= 0.00000601 RMS(Int)= 0.00005349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02639 0.00181 0.00006 0.00509 0.00515 2.03154 R2 2.02704 0.00033 0.00007 0.00118 0.00125 2.02829 R3 2.48407 0.00426 -0.00107 0.00328 0.00221 2.48628 R4 2.02825 0.00150 0.00009 0.00440 0.00449 2.03274 R5 2.89523 -0.00701 -0.00021 -0.02533 -0.02554 2.86969 R6 2.04713 0.00071 0.00035 0.00340 0.00375 2.05088 R7 2.04736 0.00095 0.00035 0.00406 0.00441 2.05177 R8 2.93708 -0.00421 0.00038 -0.01308 -0.01270 2.92438 R9 2.04843 0.00098 0.00037 0.00421 0.00457 2.05301 R10 2.04024 0.00245 0.00025 0.00763 0.00789 2.04813 R11 2.88427 -0.00466 -0.00036 -0.01778 -0.01814 2.86613 R12 2.02955 0.00197 0.00011 0.00572 0.00582 2.03537 R13 2.48324 0.00438 -0.00109 0.00345 0.00236 2.48561 R14 2.02777 0.00130 0.00008 0.00381 0.00389 2.03166 R15 2.02772 -0.00001 0.00008 0.00032 0.00040 2.02811 A1 2.05175 -0.00332 -0.00057 -0.02287 -0.02349 2.02826 A2 2.11773 0.00194 0.00027 0.01319 0.01341 2.13114 A3 2.11361 0.00139 0.00030 0.00992 0.01016 2.12378 A4 2.07336 0.00198 -0.00035 0.01166 0.01121 2.08457 A5 2.16348 0.00092 0.00099 0.00842 0.00932 2.17280 A6 2.04624 -0.00289 -0.00065 -0.01973 -0.02047 2.02577 A7 1.90276 0.00116 -0.00011 0.00712 0.00704 1.90980 A8 1.90403 0.00236 -0.00009 0.01199 0.01183 1.91586 A9 1.97500 -0.00452 0.00090 -0.01598 -0.01506 1.95994 A10 1.88291 -0.00124 -0.00039 -0.00932 -0.00973 1.87317 A11 1.88521 0.00204 -0.00036 0.01089 0.01057 1.89579 A12 1.91173 0.00030 0.00002 -0.00461 -0.00457 1.90716 A13 1.89847 0.00060 -0.00017 -0.00393 -0.00411 1.89436 A14 1.91234 -0.00011 0.00002 -0.00220 -0.00220 1.91015 A15 1.96253 -0.00281 0.00072 -0.00732 -0.00659 1.95593 A16 1.88965 -0.00114 -0.00029 -0.01380 -0.01417 1.87548 A17 1.90757 0.00104 -0.00004 0.00483 0.00476 1.91232 A18 1.89199 0.00246 -0.00026 0.02205 0.02178 1.91377 A19 2.04143 -0.00296 -0.00071 -0.01942 -0.02015 2.02128 A20 2.16015 0.00229 0.00086 0.01400 0.01485 2.17500 A21 2.08158 0.00067 -0.00015 0.00536 0.00519 2.08677 A22 2.11079 0.00253 0.00017 0.01638 0.01655 2.12734 A23 2.11760 0.00094 0.00035 0.00730 0.00766 2.12525 A24 2.05480 -0.00347 -0.00053 -0.02368 -0.02421 2.03060 D1 3.11026 0.00079 -0.00044 0.03282 0.03251 -3.14041 D2 -0.01544 0.00041 -0.00022 0.00611 0.00576 -0.00968 D3 -0.01666 0.00020 -0.00023 0.01346 0.01335 -0.00330 D4 3.14082 -0.00017 -0.00001 -0.01325 -0.01339 3.12743 D5 3.06247 -0.00023 -0.00108 -0.09069 -0.09184 2.97063 D6 1.01026 -0.00076 -0.00049 -0.09038 -0.09100 0.91926 D7 -1.12257 0.00022 -0.00103 -0.08231 -0.08340 -1.20597 D8 -0.06347 -0.00064 -0.00086 -0.11728 -0.11803 -0.18150 D9 -2.11567 -0.00117 -0.00027 -0.11697 -0.11719 -2.23286 D10 2.03469 -0.00019 -0.00081 -0.10890 -0.10960 1.92509 D11 -1.01960 0.00038 0.00039 0.00445 0.00486 -1.01473 D12 1.04302 -0.00071 -0.00006 -0.01578 -0.01579 1.02723 D13 -3.13494 0.00048 0.00009 0.00580 0.00592 -3.12902 D14 1.08853 0.00038 0.00058 0.01082 0.01139 1.09992 D15 -3.13204 -0.00071 0.00013 -0.00941 -0.00927 -3.14131 D16 -1.02681 0.00048 0.00028 0.01218 0.01245 -1.01437 D17 3.13507 0.00023 -0.00009 0.00332 0.00320 3.13827 D18 -1.08550 -0.00086 -0.00054 -0.01690 -0.01745 -1.10296 D19 1.01972 0.00032 -0.00038 0.00468 0.00426 1.02398 D20 0.47536 0.00081 0.00060 0.16914 0.16970 0.64506 D21 -2.67365 0.00067 0.00049 0.15877 0.15928 -2.51436 D22 -1.63477 0.00117 0.00038 0.17556 0.17593 -1.45883 D23 1.49941 0.00103 0.00027 0.16520 0.16552 1.66493 D24 2.59227 0.00055 0.00091 0.17679 0.17766 2.76992 D25 -0.55674 0.00041 0.00081 0.16643 0.16725 -0.38949 D26 0.01462 0.00026 0.00020 0.01212 0.01236 0.02698 D27 -3.12788 0.00029 0.00019 0.01324 0.01347 -3.11441 D28 -3.13455 0.00010 0.00010 0.00143 0.00149 -3.13306 D29 0.00613 0.00013 0.00009 0.00255 0.00260 0.00873 Item Value Threshold Converged? Maximum Force 0.007010 0.000450 NO RMS Force 0.001990 0.000300 NO Maximum Displacement 0.298981 0.001800 NO RMS Displacement 0.078921 0.001200 NO Predicted change in Energy=-1.399171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948442 3.300688 -1.308622 2 1 0 -0.398351 3.834441 -0.554809 3 1 0 -0.394909 3.005269 -2.179457 4 6 0 -2.226492 3.018909 -1.173694 5 1 0 -2.734694 2.481525 -1.954739 6 6 0 -3.065759 3.389631 0.036372 7 1 0 -4.112292 3.198044 -0.177858 8 1 0 -2.966663 4.451363 0.240716 9 6 0 -2.664557 2.587182 1.297292 10 1 0 -2.771213 1.527880 1.081017 11 1 0 -1.620410 2.769278 1.523727 12 6 0 -3.517475 2.948855 2.498154 13 1 0 -4.555065 3.151730 2.292397 14 6 0 -3.078083 3.006769 3.736565 15 1 0 -2.048685 2.818853 3.983320 16 1 0 -3.728664 3.244293 4.556415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075047 0.000000 3 H 1.073324 1.824012 0.000000 4 C 1.315681 2.095283 2.089603 0.000000 5 H 2.068621 3.041165 2.408194 1.075678 0.000000 6 C 2.509971 2.768107 3.491572 1.518573 2.213320 7 H 3.361415 3.786878 4.226405 2.140098 2.359764 8 H 2.792439 2.758565 3.816064 2.144839 2.958732 9 C 3.200771 3.181450 4.172995 2.546383 3.254504 10 H 3.489372 3.691426 4.296532 2.757464 3.182230 11 H 2.959077 2.635965 3.907827 2.775919 3.663899 12 C 4.606003 4.453514 5.624380 3.892815 4.545261 13 H 5.098750 5.084383 6.109487 4.177760 4.669164 14 C 5.484129 5.126587 6.496056 4.983573 5.725796 15 H 5.426542 4.934536 6.383538 5.163956 5.987066 16 H 6.490876 6.128937 7.519509 5.928024 6.630605 6 7 8 9 10 6 C 0.000000 7 H 1.085279 0.000000 8 H 1.085749 1.748850 0.000000 9 C 1.547517 2.155262 2.163975 0.000000 10 H 2.155031 2.484493 3.048124 1.086403 0.000000 11 H 2.164739 3.047738 2.507573 1.083824 1.749688 12 C 2.541397 2.752624 2.767119 1.516688 2.141111 13 H 2.713720 2.510050 2.901975 2.209743 2.699344 14 C 3.719968 4.053255 3.784207 2.509404 3.055032 15 H 4.115657 4.660221 4.185076 2.765450 3.257610 16 H 4.570706 4.750015 4.545648 3.490844 3.992640 11 12 13 14 15 11 H 0.000000 12 C 2.140237 0.000000 13 H 3.057666 1.077073 0.000000 14 C 2.660426 1.315326 2.070775 0.000000 15 H 2.497094 2.092837 3.041705 1.075110 0.000000 16 H 3.723919 2.090053 2.411904 1.073232 1.825312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.598261 0.782657 -0.145983 2 1 0 2.104504 1.548597 -0.716304 3 1 0 3.590751 1.009952 0.193615 4 6 0 2.020982 -0.367666 0.127005 5 1 0 2.554452 -1.103492 0.702378 6 6 0 0.615990 -0.748744 -0.305246 7 1 0 0.449885 -1.802273 -0.104460 8 1 0 0.508817 -0.602806 -1.375791 9 6 0 -0.468397 0.071978 0.433217 10 1 0 -0.352496 -0.085179 1.501927 11 1 0 -0.315015 1.127588 0.241292 12 6 0 -1.869853 -0.324928 0.010449 13 1 0 -2.022016 -1.373477 -0.183141 14 6 0 -2.878972 0.510207 -0.109176 15 1 0 -2.767373 1.564829 0.067400 16 1 0 -3.859577 0.175225 -0.388510 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5906054 1.4878993 1.3870218 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 213.7824129705 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= 9.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.021179 -0.000051 0.002348 Ang= -2.44 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=4722535. 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) = -231.688325426 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 0.000731110 0.000171832 -0.000189595 2 1 -0.000211896 0.000604830 -0.000235914 3 1 0.000156318 0.000050937 0.000059846 4 6 -0.001750953 -0.001212682 0.000297341 5 1 0.000631035 -0.000520731 -0.000016279 6 6 0.000383715 0.002489175 -0.000775903 7 1 0.000464670 0.000742123 -0.000012355 8 1 0.000109513 -0.000696926 0.000718571 9 6 -0.000747938 0.000407707 0.001850822 10 1 -0.000449560 -0.000013226 -0.000085994 11 1 -0.000165094 -0.000888337 -0.000325154 12 6 0.000631897 -0.001405818 -0.002376254 13 1 -0.000184149 -0.001171183 0.000105906 14 6 0.000623293 0.001225838 0.000780889 15 1 -0.000311975 -0.000034851 0.000041044 16 1 0.000090015 0.000251311 0.000163030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489175 RMS 0.000823339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001765792 RMS 0.000526062 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.75D-03 DEPred=-1.40D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 8.4853D-01 1.4819D+00 Trust test= 1.25D+00 RLast= 4.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00237 0.00243 0.01255 0.01290 Eigenvalues --- 0.02681 0.02681 0.02686 0.02824 0.03985 Eigenvalues --- 0.04069 0.05333 0.05374 0.09113 0.09198 Eigenvalues --- 0.12617 0.12766 0.15693 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.17114 0.21329 0.21970 Eigenvalues --- 0.22236 0.23556 0.27580 0.28535 0.32467 Eigenvalues --- 0.37087 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37292 0.38251 Eigenvalues --- 0.53931 0.60940 RFO step: Lambda=-1.84549811D-03 EMin= 9.67524504D-04 Quartic linear search produced a step of 0.94983. Iteration 1 RMS(Cart)= 0.11035788 RMS(Int)= 0.04570156 Iteration 2 RMS(Cart)= 0.06413658 RMS(Int)= 0.00177659 Iteration 3 RMS(Cart)= 0.00248089 RMS(Int)= 0.00006676 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00006673 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03154 0.00003 0.00489 -0.00093 0.00397 2.03551 R2 2.02829 0.00002 0.00119 -0.00023 0.00095 2.02924 R3 2.48628 0.00087 0.00210 0.00295 0.00505 2.49133 R4 2.03274 -0.00003 0.00426 -0.00103 0.00323 2.03597 R5 2.86969 0.00004 -0.02426 0.00527 -0.01899 2.85070 R6 2.05088 -0.00058 0.00356 -0.00329 0.00027 2.05115 R7 2.05177 -0.00054 0.00419 -0.00326 0.00093 2.05270 R8 2.92438 0.00084 -0.01206 0.00631 -0.00575 2.91863 R9 2.05301 0.00007 0.00435 -0.00092 0.00342 2.05643 R10 2.04813 -0.00038 0.00749 -0.00320 0.00430 2.05243 R11 2.86613 -0.00177 -0.01723 -0.00519 -0.02242 2.84371 R12 2.03537 -0.00006 0.00553 -0.00145 0.00408 2.03946 R13 2.48561 0.00112 0.00225 0.00362 0.00586 2.49147 R14 2.03166 -0.00028 0.00370 -0.00192 0.00178 2.03345 R15 2.02811 0.00013 0.00038 0.00034 0.00072 2.02883 A1 2.02826 -0.00006 -0.02231 0.00456 -0.01783 2.01043 A2 2.13114 -0.00022 0.01274 -0.00482 0.00784 2.13898 A3 2.12378 0.00029 0.00965 0.00038 0.00996 2.13373 A4 2.08457 -0.00017 0.01065 -0.00430 0.00624 2.09081 A5 2.17280 -0.00077 0.00885 -0.00778 0.00097 2.17377 A6 2.02577 0.00095 -0.01944 0.01222 -0.00732 2.01845 A7 1.90980 0.00022 0.00669 -0.00154 0.00516 1.91496 A8 1.91586 0.00074 0.01124 0.00771 0.01885 1.93471 A9 1.95994 -0.00094 -0.01430 -0.00412 -0.01837 1.94158 A10 1.87317 -0.00019 -0.00925 0.00110 -0.00822 1.86495 A11 1.89579 0.00020 0.01004 -0.00358 0.00653 1.90231 A12 1.90716 -0.00001 -0.00434 0.00054 -0.00368 1.90348 A13 1.89436 0.00050 -0.00390 0.00652 0.00260 1.89696 A14 1.91015 -0.00045 -0.00209 -0.00488 -0.00699 1.90316 A15 1.95593 -0.00011 -0.00626 0.00044 -0.00581 1.95013 A16 1.87548 -0.00014 -0.01346 0.00024 -0.01333 1.86215 A17 1.91232 -0.00032 0.00452 -0.00423 0.00026 1.91258 A18 1.91377 0.00051 0.02069 0.00193 0.02262 1.93639 A19 2.02128 -0.00032 -0.01914 0.00237 -0.01681 2.00448 A20 2.17500 0.00050 0.01410 -0.00029 0.01378 2.18878 A21 2.08677 -0.00018 0.00493 -0.00174 0.00315 2.08992 A22 2.12734 0.00003 0.01572 -0.00311 0.01261 2.13994 A23 2.12525 0.00014 0.00727 -0.00056 0.00670 2.13196 A24 2.03060 -0.00017 -0.02299 0.00368 -0.01932 2.01128 D1 -3.14041 -0.00063 0.03088 -0.04211 -0.01109 3.13168 D2 -0.00968 -0.00054 0.00548 -0.02597 -0.02063 -0.03031 D3 -0.00330 -0.00006 0.01268 -0.00883 0.00399 0.00069 D4 3.12743 0.00003 -0.01272 0.00732 -0.00555 3.12188 D5 2.97063 -0.00050 -0.08723 -0.16758 -0.25486 2.71576 D6 0.91926 -0.00083 -0.08644 -0.17252 -0.25917 0.66009 D7 -1.20597 -0.00071 -0.07922 -0.17586 -0.25511 -1.46109 D8 -0.18150 -0.00042 -0.11211 -0.15201 -0.26397 -0.44547 D9 -2.23286 -0.00075 -0.11131 -0.15695 -0.26828 -2.50114 D10 1.92509 -0.00063 -0.10410 -0.16029 -0.26422 1.66087 D11 -1.01473 0.00019 0.00462 0.01519 0.01984 -0.99489 D12 1.02723 0.00006 -0.01500 0.01645 0.00154 1.02876 D13 -3.12902 0.00033 0.00563 0.01580 0.02147 -3.10755 D14 1.09992 0.00001 0.01081 0.00816 0.01896 1.11887 D15 -3.14131 -0.00012 -0.00880 0.00943 0.00065 -3.14066 D16 -1.01437 0.00015 0.01182 0.00877 0.02058 -0.99379 D17 3.13827 -0.00012 0.00304 0.00776 0.01074 -3.13418 D18 -1.10296 -0.00025 -0.01658 0.00903 -0.00757 -1.11053 D19 1.02398 0.00002 0.00405 0.00837 0.01236 1.03634 D20 0.64506 0.00090 0.16118 0.17031 0.33149 0.97654 D21 -2.51436 0.00109 0.15129 0.19338 0.34466 -2.16970 D22 -1.45883 0.00056 0.16711 0.16468 0.33181 -1.12702 D23 1.66493 0.00076 0.15722 0.18775 0.34499 2.00992 D24 2.76992 0.00062 0.16875 0.16575 0.33448 3.10440 D25 -0.38949 0.00081 0.15886 0.18882 0.34765 -0.04184 D26 0.02698 -0.00019 0.01174 -0.01825 -0.00652 0.02046 D27 -3.11441 -0.00031 0.01280 -0.02467 -0.01188 -3.12629 D28 -3.13306 0.00001 0.00141 0.00566 0.00707 -3.12599 D29 0.00873 -0.00011 0.00247 -0.00076 0.00171 0.01044 Item Value Threshold Converged? Maximum Force 0.001766 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.533221 0.001800 NO RMS Displacement 0.168486 0.001200 NO Predicted change in Energy=-2.180541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946643 3.362972 -1.337549 2 1 0 -0.393612 3.995778 -0.663785 3 1 0 -0.406853 3.039868 -2.207802 4 6 0 -2.199943 3.017535 -1.118527 5 1 0 -2.713819 2.389490 -1.827225 6 6 0 -2.998762 3.420883 0.095906 7 1 0 -4.058294 3.398581 -0.138695 8 1 0 -2.763322 4.438853 0.392935 9 6 0 -2.727037 2.472971 1.284616 10 1 0 -2.957554 1.454546 0.978215 11 1 0 -1.667135 2.495409 1.520650 12 6 0 -3.554000 2.837045 2.487977 13 1 0 -4.618570 2.869562 2.313676 14 6 0 -3.079486 3.101735 3.689240 15 1 0 -2.026533 3.096429 3.910939 16 1 0 -3.720193 3.343055 4.516223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077146 0.000000 3 H 1.073829 1.816019 0.000000 4 C 1.318354 2.103944 2.098139 0.000000 5 H 2.076141 3.052395 2.426916 1.077387 0.000000 6 C 2.503864 2.773886 3.488586 1.508525 2.200771 7 H 3.334800 3.749968 4.212232 2.135120 2.382648 8 H 2.729911 2.632204 3.778086 2.149897 3.021828 9 C 3.292059 3.400012 4.231029 2.519816 3.112988 10 H 3.612287 3.965832 4.378359 2.722726 2.967157 11 H 3.072634 2.940192 3.973173 2.742582 3.509278 12 C 4.659352 4.611326 5.656502 3.856543 4.418957 13 H 5.201725 5.289982 6.181531 4.201389 4.583187 14 C 5.466798 5.192501 6.474712 4.888283 5.574261 15 H 5.365057 4.939976 6.329736 5.033073 5.822255 16 H 6.477625 6.190692 7.502176 5.845299 6.493181 6 7 8 9 10 6 C 0.000000 7 H 1.085424 0.000000 8 H 1.086242 1.744061 0.000000 9 C 1.544475 2.157502 2.158959 0.000000 10 H 2.155609 2.497677 3.047355 1.088215 0.000000 11 H 2.158617 3.047424 2.500069 1.086097 1.744366 12 C 2.524116 2.732955 2.753210 1.504824 2.132237 13 H 2.801114 2.570583 3.097397 2.189554 2.558261 14 C 3.608382 3.962231 3.571201 2.510335 3.174548 15 H 3.950314 4.540803 3.836837 2.788724 3.487614 16 H 4.479478 4.667511 4.372400 3.490943 4.082350 11 12 13 14 15 11 H 0.000000 12 C 2.147719 0.000000 13 H 3.078936 1.079234 0.000000 14 C 2.658035 1.318429 2.077223 0.000000 15 H 2.490758 2.103630 3.053092 1.076053 0.000000 16 H 3.729210 2.097009 2.425384 1.073611 1.815400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.646169 0.745806 -0.078264 2 1 0 2.251460 1.587773 -0.621900 3 1 0 3.633419 0.882100 0.321572 4 6 0 1.973028 -0.377059 0.077020 5 1 0 2.414610 -1.194991 0.621773 6 6 0 0.576385 -0.615800 -0.440705 7 1 0 0.412970 -1.680272 -0.576121 8 1 0 0.439359 -0.150014 -1.412399 9 6 0 -0.484688 -0.064692 0.536950 10 1 0 -0.337186 -0.529412 1.509827 11 1 0 -0.322468 1.000661 0.672287 12 6 0 -1.883256 -0.338822 0.053881 13 1 0 -2.101691 -1.378431 -0.136499 14 6 0 -2.817531 0.571551 -0.137452 15 1 0 -2.645955 1.621452 0.024288 16 1 0 -3.805162 0.315236 -0.471409 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4140386 1.4918474 1.4107962 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 214.1193436235 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= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997252 -0.073727 0.000632 0.007246 Ang= -8.50 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=4722678. 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) = -231.690521432 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000253455 0.001240818 -0.000412401 2 1 -0.002528286 -0.000485101 0.000343043 3 1 -0.001245024 -0.001200083 -0.000114048 4 6 0.002729664 0.000450609 -0.003943815 5 1 0.002044542 -0.000525897 0.000494069 6 6 -0.001543537 0.005484124 0.000585177 7 1 0.000048389 -0.000216590 -0.000070398 8 1 0.001532296 -0.001703722 -0.000267640 9 6 0.003820836 -0.004133821 0.000901323 10 1 -0.000957092 0.000770072 0.000116780 11 1 -0.001935000 0.001027505 0.000767364 12 6 -0.001212906 -0.000377634 0.004221118 13 1 0.001108992 -0.000410806 0.001559893 14 6 0.000275697 0.001076342 -0.000960433 15 1 -0.000583534 -0.001333777 -0.002182616 16 1 -0.001301583 0.000337960 -0.001037417 ------------------------------------------------------------------- Cartesian Forces: Max 0.005484124 RMS 0.001780727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004372031 RMS 0.001390117 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.20D-03 DEPred=-2.18D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1554D+00 Trust test= 1.01D+00 RLast= 1.05D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00237 0.00309 0.01268 0.01318 Eigenvalues --- 0.02681 0.02685 0.02720 0.02858 0.04031 Eigenvalues --- 0.04127 0.05358 0.05528 0.08949 0.09149 Eigenvalues --- 0.12662 0.12708 0.15945 0.16000 0.16000 Eigenvalues --- 0.16005 0.16133 0.17533 0.21759 0.21955 Eigenvalues --- 0.22144 0.23564 0.27665 0.28698 0.33322 Eigenvalues --- 0.37116 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37305 0.38678 Eigenvalues --- 0.53941 0.67761 RFO step: Lambda=-1.28689754D-03 EMin= 6.89912703D-04 Quartic linear search produced a step of 0.44789. Iteration 1 RMS(Cart)= 0.10387012 RMS(Int)= 0.03151808 Iteration 2 RMS(Cart)= 0.04819754 RMS(Int)= 0.00129045 Iteration 3 RMS(Cart)= 0.00163130 RMS(Int)= 0.00005552 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00005551 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03551 -0.00137 0.00178 -0.00196 -0.00019 2.03533 R2 2.02924 -0.00017 0.00043 -0.00029 0.00014 2.02938 R3 2.49133 -0.00391 0.00226 -0.00200 0.00026 2.49159 R4 2.03597 -0.00099 0.00145 -0.00125 0.00020 2.03616 R5 2.85070 0.00346 -0.00851 0.00226 -0.00625 2.84445 R6 2.05115 -0.00003 0.00012 0.00035 0.00047 2.05163 R7 2.05270 -0.00134 0.00042 -0.00333 -0.00291 2.04979 R8 2.91863 0.00434 -0.00257 0.00817 0.00559 2.92423 R9 2.05643 -0.00055 0.00153 -0.00140 0.00014 2.05656 R10 2.05243 -0.00170 0.00192 -0.00234 -0.00042 2.05201 R11 2.84371 0.00205 -0.01004 0.00282 -0.00722 2.83648 R12 2.03946 -0.00136 0.00183 -0.00177 0.00006 2.03952 R13 2.49147 -0.00437 0.00263 -0.00295 -0.00032 2.49115 R14 2.03345 -0.00101 0.00080 -0.00138 -0.00058 2.03287 R15 2.02883 0.00005 0.00032 -0.00015 0.00017 2.02900 A1 2.01043 0.00260 -0.00799 0.00989 0.00184 2.01227 A2 2.13898 -0.00187 0.00351 -0.00754 -0.00409 2.13489 A3 2.13373 -0.00073 0.00446 -0.00213 0.00226 2.13599 A4 2.09081 -0.00092 0.00279 0.00008 0.00265 2.09346 A5 2.17377 -0.00100 0.00043 -0.00485 -0.00464 2.16912 A6 2.01845 0.00191 -0.00328 0.00418 0.00067 2.01912 A7 1.91496 -0.00028 0.00231 0.00211 0.00441 1.91937 A8 1.93471 -0.00102 0.00844 -0.00364 0.00473 1.93944 A9 1.94158 0.00156 -0.00823 -0.00464 -0.01286 1.92871 A10 1.86495 0.00083 -0.00368 0.00814 0.00442 1.86937 A11 1.90231 -0.00101 0.00292 -0.00012 0.00283 1.90514 A12 1.90348 -0.00013 -0.00165 -0.00131 -0.00292 1.90055 A13 1.89696 -0.00020 0.00116 0.00027 0.00143 1.89839 A14 1.90316 -0.00016 -0.00313 -0.00200 -0.00512 1.89804 A15 1.95013 0.00107 -0.00260 -0.00406 -0.00666 1.94346 A16 1.86215 0.00083 -0.00597 0.00828 0.00228 1.86443 A17 1.91258 -0.00050 0.00012 0.00027 0.00038 1.91296 A18 1.93639 -0.00104 0.01013 -0.00215 0.00796 1.94435 A19 2.00448 0.00202 -0.00753 0.00702 -0.00057 2.00391 A20 2.18878 -0.00154 0.00617 -0.00569 0.00041 2.18919 A21 2.08992 -0.00048 0.00141 -0.00128 0.00007 2.08999 A22 2.13994 -0.00199 0.00565 -0.00684 -0.00121 2.13874 A23 2.13196 -0.00065 0.00300 -0.00288 0.00011 2.13207 A24 2.01128 0.00264 -0.00865 0.00976 0.00110 2.01237 D1 3.13168 -0.00008 -0.00497 0.02787 0.02292 -3.12858 D2 -0.03031 -0.00032 -0.00924 -0.00859 -0.01786 -0.04817 D3 0.00069 -0.00033 0.00179 0.00116 0.00297 0.00366 D4 3.12188 -0.00056 -0.00248 -0.03530 -0.03781 3.08407 D5 2.71576 -0.00047 -0.11415 -0.16516 -0.27930 2.43647 D6 0.66009 -0.00071 -0.11608 -0.17427 -0.29042 0.36968 D7 -1.46109 -0.00091 -0.11426 -0.16691 -0.28117 -1.74225 D8 -0.44547 -0.00073 -0.11823 -0.20030 -0.31848 -0.76395 D9 -2.50114 -0.00096 -0.12016 -0.20941 -0.32960 -2.83074 D10 1.66087 -0.00117 -0.11834 -0.20205 -0.32035 1.34052 D11 -0.99489 -0.00031 0.00889 0.01308 0.02199 -0.97290 D12 1.02876 0.00048 0.00069 0.02199 0.02270 1.05146 D13 -3.10755 -0.00024 0.00961 0.01513 0.02478 -3.08277 D14 1.11887 -0.00033 0.00849 0.01267 0.02116 1.14004 D15 -3.14066 0.00045 0.00029 0.02159 0.02187 -3.11878 D16 -0.99379 -0.00026 0.00922 0.01473 0.02395 -0.96984 D17 -3.13418 0.00003 0.00481 0.02161 0.02639 -3.10779 D18 -1.11053 0.00082 -0.00339 0.03052 0.02710 -1.08343 D19 1.03634 0.00011 0.00554 0.02366 0.02918 1.06552 D20 0.97654 0.00025 0.14847 0.02415 0.17264 1.14919 D21 -2.16970 0.00053 0.15437 0.03739 0.19176 -1.97794 D22 -1.12702 0.00014 0.14862 0.02626 0.17490 -0.95212 D23 2.00992 0.00042 0.15452 0.03950 0.19401 2.20393 D24 3.10440 0.00005 0.14981 0.01721 0.16702 -3.01176 D25 -0.04184 0.00033 0.15571 0.03045 0.18613 0.14429 D26 0.02046 -0.00084 -0.00292 -0.03109 -0.03403 -0.01356 D27 -3.12629 -0.00058 -0.00532 -0.01870 -0.02404 3.13286 D28 -3.12599 -0.00054 0.00317 -0.01723 -0.01405 -3.14004 D29 0.01044 -0.00028 0.00077 -0.00484 -0.00406 0.00638 Item Value Threshold Converged? Maximum Force 0.004372 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.402458 0.001800 NO RMS Displacement 0.138243 0.001200 NO Predicted change in Energy=-1.467988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967642 3.443956 -1.407945 2 1 0 -0.460597 4.208749 -0.844005 3 1 0 -0.429851 3.068114 -2.258115 4 6 0 -2.160439 2.993961 -1.071545 5 1 0 -2.627600 2.218995 -1.656503 6 6 0 -2.920916 3.438129 0.149139 7 1 0 -3.973202 3.554315 -0.091450 8 1 0 -2.566125 4.400530 0.501965 9 6 0 -2.771876 2.400969 1.287841 10 1 0 -3.096067 1.429055 0.920892 11 1 0 -1.719607 2.307095 1.538931 12 6 0 -3.589031 2.784718 2.487008 13 1 0 -4.656843 2.770775 2.330808 14 6 0 -3.104270 3.137232 3.661124 15 1 0 -2.048599 3.168214 3.865643 16 1 0 -3.739088 3.409904 4.483008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 H 1.073902 1.817058 0.000000 4 C 1.318493 2.101654 2.099614 0.000000 5 H 2.077924 3.052077 2.431674 1.077491 0.000000 6 C 2.497964 2.762854 3.483846 1.505218 2.198332 7 H 3.283097 3.651441 4.181646 2.135578 2.458275 8 H 2.667946 2.506324 3.735911 2.149175 3.069504 9 C 3.407395 3.626961 4.301623 2.508425 2.953488 10 H 3.743460 4.217495 4.461088 2.700765 2.736134 11 H 3.246841 3.298451 4.081688 2.735087 3.323102 12 C 4.740984 4.786503 5.707619 3.840307 4.291045 13 H 5.295436 5.454877 6.246125 4.225855 4.507874 14 C 5.509511 5.332293 6.495743 4.827991 5.417336 15 H 5.390290 5.077918 6.334885 4.941528 5.632971 16 H 6.510406 6.305848 7.517353 5.789490 6.351949 6 7 8 9 10 6 C 0.000000 7 H 1.085674 0.000000 8 H 1.084702 1.745878 0.000000 9 C 1.547435 2.162368 2.158282 0.000000 10 H 2.159319 2.512157 3.047295 1.088287 0.000000 11 H 2.157291 3.048343 2.484827 1.085878 1.745729 12 C 2.517728 2.718145 2.756372 1.501002 2.129214 13 H 2.866789 2.636026 3.220539 2.185780 2.494813 14 C 3.529617 3.874379 3.444679 2.506999 3.229057 15 H 3.827035 4.417212 3.619499 2.785114 3.576790 16 H 4.410513 4.582721 4.266836 3.487484 4.126247 11 12 13 14 15 11 H 0.000000 12 C 2.149819 0.000000 13 H 3.077243 1.079266 0.000000 14 C 2.666482 1.318260 2.077141 0.000000 15 H 2.502669 2.102531 3.052313 1.075747 0.000000 16 H 3.736587 2.096996 2.425434 1.073702 1.815849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722301 0.681647 -0.010445 2 1 0 2.439270 1.580923 -0.531240 3 1 0 3.685705 0.709605 0.463197 4 6 0 1.936280 -0.375228 0.049638 5 1 0 2.253008 -1.250991 0.591588 6 6 0 0.551227 -0.436160 -0.536532 7 1 0 0.388114 -1.402928 -1.002838 8 1 0 0.419388 0.315982 -1.306908 9 6 0 -0.513607 -0.217449 0.564763 10 1 0 -0.357878 -0.951356 1.353114 11 1 0 -0.358778 0.760460 1.010690 12 6 0 -1.903826 -0.355264 0.015850 13 1 0 -2.159218 -1.346184 -0.327178 14 6 0 -2.786371 0.618946 -0.083334 15 1 0 -2.579127 1.622889 0.242824 16 1 0 -3.766511 0.462650 -0.492888 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6537565 1.4744490 1.4132452 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 214.1281873138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995724 -0.092117 0.001387 0.006775 Ang= -10.60 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=4722597. 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) = -231.691904275 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 0.000105130 0.000080414 -0.000073687 2 1 -0.002417680 -0.000676103 0.000136506 3 1 -0.001609760 -0.000543065 -0.000524927 4 6 0.005295672 0.000622734 -0.001936898 5 1 0.000784011 0.000589177 -0.000041681 6 6 -0.001903508 0.003456721 -0.000194067 7 1 -0.000507161 -0.000483316 -0.000002325 8 1 0.001395342 -0.001026152 -0.000728989 9 6 0.003567049 -0.004617410 -0.001206923 10 1 -0.000492831 0.000897662 0.000144241 11 1 -0.001752053 0.001485826 0.001182386 12 6 -0.002290662 0.000721904 0.005512561 13 1 0.001268144 0.000520342 0.001369887 14 6 0.000095152 -0.000229108 -0.000509077 15 1 -0.000322481 -0.000862186 -0.002112637 16 1 -0.001214364 0.000062559 -0.001014370 ------------------------------------------------------------------- Cartesian Forces: Max 0.005512561 RMS 0.001788748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004043745 RMS 0.001410576 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.38D-03 DEPred=-1.47D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 8.73D-01 DXNew= 2.4000D+00 2.6182D+00 Trust test= 9.42D-01 RLast= 8.73D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00238 0.00320 0.01268 0.01441 Eigenvalues --- 0.02655 0.02682 0.02770 0.02925 0.04064 Eigenvalues --- 0.04209 0.05337 0.05399 0.08825 0.09073 Eigenvalues --- 0.12588 0.12689 0.15412 0.15971 0.16000 Eigenvalues --- 0.16001 0.16012 0.16520 0.21297 0.21920 Eigenvalues --- 0.22437 0.23791 0.27872 0.28720 0.31176 Eigenvalues --- 0.36862 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37349 0.37576 Eigenvalues --- 0.53937 0.59822 RFO step: Lambda=-8.38991245D-04 EMin= 1.21900212D-03 Quartic linear search produced a step of 0.29149. Iteration 1 RMS(Cart)= 0.09098300 RMS(Int)= 0.00397140 Iteration 2 RMS(Cart)= 0.00584517 RMS(Int)= 0.00006631 Iteration 3 RMS(Cart)= 0.00002411 RMS(Int)= 0.00006444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03533 -0.00155 -0.00005 -0.00368 -0.00373 2.03159 R2 2.02938 -0.00020 0.00004 -0.00064 -0.00060 2.02878 R3 2.49159 -0.00382 0.00008 -0.00210 -0.00202 2.48957 R4 2.03616 -0.00074 0.00006 -0.00141 -0.00135 2.03481 R5 2.84445 0.00305 -0.00182 0.00556 0.00374 2.84819 R6 2.05163 0.00044 0.00014 0.00096 0.00110 2.05272 R7 2.04979 -0.00069 -0.00085 -0.00257 -0.00342 2.04637 R8 2.92423 0.00372 0.00163 0.00900 0.01063 2.93485 R9 2.05656 -0.00070 0.00004 -0.00288 -0.00284 2.05372 R10 2.05201 -0.00155 -0.00012 -0.00371 -0.00383 2.04818 R11 2.83648 0.00399 -0.00211 0.01391 0.01180 2.84829 R12 2.03952 -0.00146 0.00002 -0.00338 -0.00336 2.03615 R13 2.49115 -0.00404 -0.00009 -0.00258 -0.00267 2.48848 R14 2.03287 -0.00074 -0.00017 -0.00146 -0.00163 2.03124 R15 2.02900 -0.00004 0.00005 -0.00051 -0.00046 2.02854 A1 2.01227 0.00243 0.00054 0.01384 0.01430 2.02657 A2 2.13489 -0.00149 -0.00119 -0.00803 -0.00931 2.12558 A3 2.13599 -0.00094 0.00066 -0.00560 -0.00503 2.13096 A4 2.09346 -0.00113 0.00077 -0.00034 0.00014 2.09360 A5 2.16912 0.00102 -0.00135 0.00409 0.00245 2.17157 A6 2.01912 0.00014 0.00020 -0.00118 -0.00127 2.01785 A7 1.91937 -0.00045 0.00128 0.00180 0.00309 1.92246 A8 1.93944 -0.00177 0.00138 -0.01190 -0.01055 1.92889 A9 1.92871 0.00280 -0.00375 0.00460 0.00084 1.92955 A10 1.86937 0.00097 0.00129 0.00894 0.01023 1.87960 A11 1.90514 -0.00149 0.00082 -0.00378 -0.00295 1.90219 A12 1.90055 -0.00015 -0.00085 0.00049 -0.00039 1.90017 A13 1.89839 -0.00060 0.00042 -0.00076 -0.00034 1.89805 A14 1.89804 0.00012 -0.00149 0.00023 -0.00131 1.89673 A15 1.94346 0.00141 -0.00194 -0.00136 -0.00333 1.94014 A16 1.86443 0.00089 0.00067 0.01140 0.01207 1.87650 A17 1.91296 -0.00024 0.00011 0.00285 0.00297 1.91593 A18 1.94435 -0.00159 0.00232 -0.01167 -0.00938 1.93497 A19 2.00391 0.00218 -0.00016 0.01222 0.01201 2.01592 A20 2.18919 -0.00179 0.00012 -0.01021 -0.01013 2.17906 A21 2.08999 -0.00040 0.00002 -0.00211 -0.00213 2.08786 A22 2.13874 -0.00190 -0.00035 -0.00980 -0.01015 2.12858 A23 2.13207 -0.00062 0.00003 -0.00430 -0.00427 2.12780 A24 2.01237 0.00252 0.00032 0.01411 0.01442 2.02679 D1 -3.12858 -0.00077 0.00668 -0.03098 -0.02430 3.13030 D2 -0.04817 -0.00003 -0.00520 0.02168 0.01647 -0.03169 D3 0.00366 0.00014 0.00087 -0.00262 -0.00176 0.00191 D4 3.08407 0.00088 -0.01102 0.05004 0.03902 3.12310 D5 2.43647 -0.00077 -0.08141 -0.12162 -0.20303 2.23344 D6 0.36968 -0.00059 -0.08465 -0.12643 -0.21108 0.15860 D7 -1.74225 -0.00112 -0.08196 -0.12220 -0.20416 -1.94641 D8 -0.76395 -0.00010 -0.09283 -0.07097 -0.16381 -0.92775 D9 -2.83074 0.00008 -0.09608 -0.07579 -0.17186 -3.00260 D10 1.34052 -0.00045 -0.09338 -0.07155 -0.16494 1.17558 D11 -0.97290 -0.00042 0.00641 -0.00604 0.00038 -0.97253 D12 1.05146 0.00038 0.00662 0.00721 0.01383 1.06529 D13 -3.08277 -0.00061 0.00722 -0.00823 -0.00100 -3.08378 D14 1.14004 -0.00017 0.00617 -0.00334 0.00283 1.14286 D15 -3.11878 0.00063 0.00638 0.00991 0.01628 -3.10251 D16 -0.96984 -0.00036 0.00698 -0.00554 0.00145 -0.96839 D17 -3.10779 0.00009 0.00769 0.00552 0.01321 -3.09459 D18 -1.08343 0.00089 0.00790 0.01877 0.02666 -1.05677 D19 1.06552 -0.00010 0.00850 0.00332 0.01183 1.07735 D20 1.14919 -0.00020 0.05032 -0.04185 0.00844 1.15763 D21 -1.97794 -0.00002 0.05590 -0.03375 0.02215 -1.95579 D22 -0.95212 -0.00019 0.05098 -0.04192 0.00904 -0.94308 D23 2.20393 -0.00002 0.05655 -0.03382 0.02275 2.22668 D24 -3.01176 -0.00017 0.04868 -0.05067 -0.00199 -3.01375 D25 0.14429 0.00001 0.05426 -0.04257 0.01172 0.15601 D26 -0.01356 -0.00026 -0.00992 -0.00923 -0.01912 -0.03269 D27 3.13286 -0.00036 -0.00701 -0.01264 -0.01962 3.11324 D28 -3.14004 -0.00009 -0.00409 -0.00087 -0.00499 3.13816 D29 0.00638 -0.00019 -0.00118 -0.00427 -0.00549 0.00090 Item Value Threshold Converged? Maximum Force 0.004044 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.278893 0.001800 NO RMS Displacement 0.092182 0.001200 NO Predicted change in Energy=-6.338364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984540 3.497606 -1.473605 2 1 0 -0.545348 4.352329 -0.991589 3 1 0 -0.463667 3.120378 -2.333238 4 6 0 -2.104744 2.956118 -1.040546 5 1 0 -2.524205 2.106592 -1.552214 6 6 0 -2.866111 3.427809 0.171673 7 1 0 -3.907087 3.602449 -0.084878 8 1 0 -2.456377 4.360921 0.537834 9 6 0 -2.795943 2.369026 1.305711 10 1 0 -3.163149 1.420976 0.921712 11 1 0 -1.758249 2.227902 1.585017 12 6 0 -3.619576 2.790681 2.495514 13 1 0 -4.683677 2.833051 2.331593 14 6 0 -3.127915 3.127394 3.669813 15 1 0 -2.073315 3.096043 3.875270 16 1 0 -3.757851 3.445435 4.478727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075072 0.000000 3 H 1.073583 1.823293 0.000000 4 C 1.317423 2.093685 2.095511 0.000000 5 H 2.076456 3.045244 2.425609 1.076776 0.000000 6 C 2.500424 2.755695 3.484370 1.507198 2.198704 7 H 3.237411 3.561703 4.140611 2.139973 2.510582 8 H 2.637707 2.447701 3.708490 2.142055 3.074882 9 C 3.504207 3.778394 4.387026 2.515424 2.882785 10 H 3.846592 4.371091 4.557398 2.706906 2.645492 11 H 3.400873 3.552917 4.221988 2.746623 3.231659 12 C 4.816332 4.904030 5.778002 3.850429 4.248754 13 H 5.348343 5.520644 6.296960 4.247042 4.502779 14 C 5.584430 5.467978 6.567716 4.823245 5.355004 15 H 5.473312 5.253500 6.413824 4.917908 5.535332 16 H 6.566904 6.408354 7.573651 5.782264 6.299733 6 7 8 9 10 6 C 0.000000 7 H 1.086254 0.000000 8 H 1.082891 1.751458 0.000000 9 C 1.553058 2.165574 2.161617 0.000000 10 H 2.162908 2.515053 3.047977 1.086782 0.000000 11 H 2.159786 3.048841 2.476640 1.083852 1.750671 12 C 2.524654 2.720303 2.766079 1.507248 2.135713 13 H 2.884881 2.652244 3.242349 2.198021 2.508730 14 C 3.520763 3.863998 3.432469 2.504856 3.234990 15 H 3.802003 4.393397 3.589587 2.766474 3.566104 16 H 4.398435 4.568743 4.250011 3.485966 4.135754 11 12 13 14 15 11 H 0.000000 12 C 2.147152 0.000000 13 H 3.079239 1.077486 0.000000 14 C 2.651687 1.316846 2.073129 0.000000 15 H 2.469452 2.094730 3.044025 1.074885 0.000000 16 H 3.722144 2.093074 2.417096 1.073458 1.823155 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788424 0.635426 0.014252 2 1 0 2.572064 1.547442 -0.512240 3 1 0 3.752320 0.577947 0.483487 4 6 0 1.924275 -0.357626 0.066209 5 1 0 2.175854 -1.262235 0.593310 6 6 0 0.550514 -0.324866 -0.552948 7 1 0 0.403420 -1.197016 -1.183555 8 1 0 0.435356 0.554130 -1.174848 9 6 0 -0.543907 -0.307578 0.548838 10 1 0 -0.397185 -1.164879 1.200452 11 1 0 -0.416652 0.584969 1.150421 12 6 0 -1.924260 -0.356002 -0.054550 13 1 0 -2.174994 -1.270361 -0.566464 14 6 0 -2.795902 0.630452 -0.019428 15 1 0 -2.586295 1.557280 0.482997 16 1 0 -3.758753 0.553885 -0.487794 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0663510 1.4445628 1.3941213 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 213.6607264699 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998287 -0.058398 0.001628 0.003285 Ang= -6.71 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=4722437. 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) = -231.692503652 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 -0.001255759 -0.000091495 -0.000466846 2 1 -0.000123388 -0.000496529 0.000304236 3 1 -0.000283431 -0.000443628 0.000187533 4 6 0.001470811 0.002426188 -0.001932780 5 1 0.000538739 -0.000309368 0.000070260 6 6 0.000266781 -0.001373991 0.000823991 7 1 -0.000060040 -0.000278171 -0.000411851 8 1 0.000321836 0.000346960 -0.000012121 9 6 -0.000317356 -0.000349234 -0.000307089 10 1 -0.000197450 0.000069257 0.000072322 11 1 -0.000449460 0.000335968 0.000869592 12 6 0.000130824 0.000619595 0.001697009 13 1 0.000365159 0.000140263 -0.000007543 14 6 -0.000076928 -0.000431666 -0.000254131 15 1 -0.000084286 0.000082995 -0.000528847 16 1 -0.000246053 -0.000247143 -0.000103735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002426188 RMS 0.000696908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002767259 RMS 0.000616803 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 Update second derivatives using D2CorX and points 5 6 DE= -5.99D-04 DEPred=-6.34D-04 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 4.68D-01 DXNew= 4.0363D+00 1.4031D+00 Trust test= 9.46D-01 RLast= 4.68D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00239 0.00301 0.01268 0.01498 Eigenvalues --- 0.02680 0.02702 0.02753 0.03080 0.04083 Eigenvalues --- 0.04256 0.05208 0.05439 0.08777 0.08989 Eigenvalues --- 0.12153 0.12645 0.14464 0.15976 0.16000 Eigenvalues --- 0.16006 0.16069 0.16505 0.20678 0.22038 Eigenvalues --- 0.22271 0.23373 0.27517 0.28248 0.30007 Eigenvalues --- 0.36820 0.37197 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37260 0.37266 0.37443 Eigenvalues --- 0.53978 0.56140 RFO step: Lambda=-1.77499310D-04 EMin= 1.74046951D-03 Quartic linear search produced a step of 0.15979. Iteration 1 RMS(Cart)= 0.03044010 RMS(Int)= 0.00042905 Iteration 2 RMS(Cart)= 0.00058521 RMS(Int)= 0.00002219 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03159 -0.00031 -0.00060 -0.00090 -0.00149 2.03010 R2 2.02878 -0.00013 -0.00010 -0.00048 -0.00058 2.02820 R3 2.48957 -0.00185 -0.00032 -0.00231 -0.00263 2.48694 R4 2.03481 0.00000 -0.00022 0.00002 -0.00019 2.03462 R5 2.84819 0.00131 0.00060 0.00481 0.00541 2.85360 R6 2.05272 0.00011 0.00017 -0.00002 0.00016 2.05288 R7 2.04637 0.00042 -0.00055 0.00095 0.00041 2.04678 R8 2.93485 0.00086 0.00170 0.00235 0.00404 2.93890 R9 2.05372 -0.00002 -0.00045 -0.00050 -0.00096 2.05276 R10 2.04818 -0.00025 -0.00061 -0.00088 -0.00149 2.04669 R11 2.84829 0.00063 0.00189 0.00284 0.00473 2.85301 R12 2.03615 -0.00035 -0.00054 -0.00107 -0.00161 2.03454 R13 2.48848 -0.00110 -0.00043 -0.00068 -0.00111 2.48737 R14 2.03124 -0.00019 -0.00026 -0.00054 -0.00080 2.03043 R15 2.02854 -0.00001 -0.00007 -0.00015 -0.00022 2.02832 A1 2.02657 0.00053 0.00228 0.00407 0.00628 2.03285 A2 2.12558 -0.00006 -0.00149 -0.00028 -0.00184 2.12374 A3 2.13096 -0.00046 -0.00080 -0.00352 -0.00440 2.12656 A4 2.09360 -0.00088 0.00002 -0.00441 -0.00444 2.08916 A5 2.17157 0.00104 0.00039 0.00429 0.00463 2.17620 A6 2.01785 -0.00017 -0.00020 -0.00018 -0.00044 2.01741 A7 1.92246 -0.00109 0.00049 -0.00850 -0.00800 1.91446 A8 1.92889 -0.00090 -0.00168 -0.00291 -0.00463 1.92426 A9 1.92955 0.00277 0.00013 0.01352 0.01366 1.94321 A10 1.87960 0.00050 0.00164 0.00068 0.00229 1.88190 A11 1.90219 -0.00079 -0.00047 -0.00386 -0.00430 1.89789 A12 1.90017 -0.00055 -0.00006 0.00077 0.00071 1.90087 A13 1.89805 -0.00036 -0.00005 -0.00005 -0.00011 1.89794 A14 1.89673 0.00032 -0.00021 0.00405 0.00383 1.90056 A15 1.94014 0.00094 -0.00053 0.00297 0.00243 1.94257 A16 1.87650 0.00031 0.00193 0.00369 0.00561 1.88211 A17 1.91593 -0.00019 0.00047 -0.00045 0.00002 1.91595 A18 1.93497 -0.00103 -0.00150 -0.00999 -0.01149 1.92348 A19 2.01592 0.00011 0.00192 0.00126 0.00315 2.01908 A20 2.17906 -0.00025 -0.00162 -0.00226 -0.00390 2.17516 A21 2.08786 0.00014 -0.00034 0.00133 0.00097 2.08883 A22 2.12858 -0.00042 -0.00162 -0.00275 -0.00437 2.12422 A23 2.12780 -0.00008 -0.00068 -0.00097 -0.00165 2.12615 A24 2.02679 0.00050 0.00230 0.00372 0.00602 2.03281 D1 3.13030 0.00045 -0.00388 0.02715 0.02326 -3.12963 D2 -0.03169 0.00027 0.00263 0.00846 0.01110 -0.02059 D3 0.00191 -0.00011 -0.00028 0.00169 0.00140 0.00331 D4 3.12310 -0.00029 0.00624 -0.01700 -0.01075 3.11235 D5 2.23344 -0.00026 -0.03244 -0.00728 -0.03969 2.19375 D6 0.15860 0.00037 -0.03373 -0.00095 -0.03468 0.12392 D7 -1.94641 -0.00016 -0.03262 -0.00888 -0.04151 -1.98792 D8 -0.92775 -0.00044 -0.02617 -0.02528 -0.05144 -0.97920 D9 -3.00260 0.00019 -0.02746 -0.01895 -0.04643 -3.04903 D10 1.17558 -0.00034 -0.02636 -0.02689 -0.05325 1.12232 D11 -0.97253 0.00004 0.00006 -0.00777 -0.00770 -0.98023 D12 1.06529 0.00039 0.00221 -0.00117 0.00105 1.06634 D13 -3.08378 -0.00008 -0.00016 -0.00904 -0.00919 -3.09297 D14 1.14286 -0.00008 0.00045 -0.01229 -0.01184 1.13102 D15 -3.10251 0.00027 0.00260 -0.00569 -0.00309 -3.10559 D16 -0.96839 -0.00020 0.00023 -0.01356 -0.01333 -0.98172 D17 -3.09459 -0.00023 0.00211 -0.01321 -0.01112 -3.10570 D18 -1.05677 0.00012 0.00426 -0.00661 -0.00236 -1.05913 D19 1.07735 -0.00035 0.00189 -0.01448 -0.01260 1.06474 D20 1.15763 -0.00012 0.00135 -0.02345 -0.02210 1.13552 D21 -1.95579 -0.00026 0.00354 -0.03732 -0.03379 -1.98958 D22 -0.94308 -0.00015 0.00144 -0.02500 -0.02356 -0.96664 D23 2.22668 -0.00029 0.00364 -0.03888 -0.03524 2.19144 D24 -3.01375 0.00022 -0.00032 -0.02311 -0.02342 -3.03717 D25 0.15601 0.00008 0.00187 -0.03698 -0.03510 0.12091 D26 -0.03269 0.00027 -0.00306 0.01628 0.01323 -0.01946 D27 3.11324 0.00027 -0.00313 0.01590 0.01277 3.12601 D28 3.13816 0.00013 -0.00080 0.00188 0.00108 3.13924 D29 0.00090 0.00012 -0.00088 0.00150 0.00062 0.00152 Item Value Threshold Converged? Maximum Force 0.002767 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.098099 0.001800 NO RMS Displacement 0.030418 0.001200 NO Predicted change in Energy=-1.022026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991177 3.516406 -1.500419 2 1 0 -0.568469 4.386974 -1.034040 3 1 0 -0.467019 3.128061 -2.352692 4 6 0 -2.088579 2.951628 -1.043609 5 1 0 -2.478395 2.073288 -1.529190 6 6 0 -2.855997 3.421232 0.169164 7 1 0 -3.894531 3.593529 -0.098959 8 1 0 -2.447751 4.356475 0.532175 9 6 0 -2.803314 2.370069 1.314118 10 1 0 -3.179364 1.423493 0.936527 11 1 0 -1.771361 2.223431 1.608385 12 6 0 -3.626519 2.809942 2.500790 13 1 0 -4.687025 2.884963 2.330971 14 6 0 -3.132652 3.112920 3.682668 15 1 0 -2.080122 3.047636 3.888532 16 1 0 -3.759481 3.434666 4.492375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074281 0.000000 3 H 1.073277 1.825924 0.000000 4 C 1.316032 2.090704 2.091479 0.000000 5 H 2.072494 3.040745 2.415851 1.076673 0.000000 6 C 2.504819 2.759192 3.486104 1.510059 2.200895 7 H 3.224825 3.544943 4.128415 2.136788 2.522327 8 H 2.637946 2.446561 3.708741 2.141424 3.076216 9 C 3.538297 3.817891 4.413426 2.531390 2.877160 10 H 3.886792 4.413856 4.591441 2.728726 2.644494 11 H 3.456173 3.620812 4.267294 2.768388 3.219754 12 C 4.842912 4.932923 5.799995 3.866278 4.254596 13 H 5.360742 5.526467 6.309061 4.259596 4.520808 14 C 5.622553 5.517752 6.597833 4.842912 5.354657 15 H 5.517820 5.320774 6.446817 4.933083 5.519029 16 H 6.601800 6.452187 7.601925 5.802789 6.305059 6 7 8 9 10 6 C 0.000000 7 H 1.086337 0.000000 8 H 1.083107 1.753165 0.000000 9 C 1.555198 2.164347 2.164178 0.000000 10 H 2.164341 2.508536 3.049777 1.086276 0.000000 11 H 2.163913 3.049597 2.483064 1.083062 1.753216 12 C 2.530585 2.728468 2.767075 1.509750 2.137548 13 H 2.883341 2.652296 3.227284 2.201697 2.520597 14 C 3.537839 3.887435 3.455593 2.504060 3.224537 15 H 3.817755 4.414767 3.621235 2.758571 3.544081 16 H 4.416629 4.596066 4.272417 3.485532 4.126186 11 12 13 14 15 11 H 0.000000 12 C 2.140559 0.000000 13 H 3.075849 1.076633 0.000000 14 C 2.635708 1.316258 2.072468 0.000000 15 H 2.444119 2.091332 3.041119 1.074459 0.000000 16 H 3.706360 2.091499 2.415404 1.073340 1.826106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.811717 0.625671 0.005126 2 1 0 2.606535 1.530450 -0.536497 3 1 0 3.768152 0.563623 0.488144 4 6 0 1.931776 -0.350103 0.079350 5 1 0 2.166593 -1.238660 0.640200 6 6 0 0.556477 -0.316266 -0.543294 7 1 0 0.421592 -1.185822 -1.180325 8 1 0 0.445866 0.567060 -1.160238 9 6 0 -0.556567 -0.315092 0.542878 10 1 0 -0.421108 -1.182631 1.182427 11 1 0 -0.446397 0.570218 1.156973 12 6 0 -1.931198 -0.349640 -0.080453 13 1 0 -2.172236 -1.243813 -0.629538 14 6 0 -2.810825 0.626728 -0.006317 15 1 0 -2.605334 1.532121 0.534514 16 1 0 -3.771948 0.559672 -0.479398 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2396617 1.4282587 1.3811166 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 213.3089466786 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= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004416 0.000829 0.000334 Ang= -0.52 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=4722403. 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) = -231.692579707 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000115451 -0.000513054 0.000541456 2 1 0.000124503 0.000412031 -0.000339540 3 1 -0.000096034 0.000363817 -0.000278062 4 6 0.000127222 -0.000453277 0.001230906 5 1 -0.000390072 0.000045228 -0.000311003 6 6 0.000309068 -0.001073004 0.000008758 7 1 -0.000221049 0.000202627 -0.000022457 8 1 -0.000078035 0.000328583 0.000111696 9 6 -0.000407736 0.001532815 -0.000590140 10 1 -0.000057465 -0.000291159 0.000092870 11 1 0.000332467 -0.000259284 -0.000056265 12 6 0.000444442 -0.000454728 -0.000112873 13 1 -0.000184077 0.000149000 -0.000268508 14 6 -0.000229463 -0.000149711 -0.000389259 15 1 0.000045722 0.000134927 0.000261155 16 1 0.000165054 0.000025187 0.000121266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532815 RMS 0.000422920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154018 RMS 0.000256181 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.61D-05 DEPred=-1.02D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.0363D+00 4.2407D-01 Trust test= 7.44D-01 RLast= 1.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00239 0.00273 0.01265 0.01522 Eigenvalues --- 0.02680 0.02701 0.02711 0.03510 0.04156 Eigenvalues --- 0.04194 0.05316 0.05430 0.08839 0.08990 Eigenvalues --- 0.12507 0.12736 0.15194 0.15988 0.16000 Eigenvalues --- 0.16003 0.16085 0.16529 0.21113 0.22022 Eigenvalues --- 0.22092 0.23018 0.27683 0.28865 0.31718 Eigenvalues --- 0.37047 0.37153 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37241 0.37265 0.37695 Eigenvalues --- 0.54053 0.56137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.14703912D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80533 0.19467 Iteration 1 RMS(Cart)= 0.01598531 RMS(Int)= 0.00011463 Iteration 2 RMS(Cart)= 0.00017135 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 0.00024 0.00029 0.00022 0.00051 2.03061 R2 2.02820 0.00004 0.00011 -0.00007 0.00005 2.02825 R3 2.48694 0.00026 0.00051 -0.00040 0.00011 2.48705 R4 2.03462 0.00024 0.00004 0.00058 0.00062 2.03524 R5 2.85360 -0.00069 -0.00105 -0.00067 -0.00173 2.85187 R6 2.05288 0.00025 -0.00003 0.00059 0.00056 2.05344 R7 2.04678 0.00029 -0.00008 0.00089 0.00082 2.04759 R8 2.93890 -0.00115 -0.00079 -0.00237 -0.00316 2.93574 R9 2.05276 0.00024 0.00019 0.00038 0.00057 2.05333 R10 2.04669 0.00034 0.00029 0.00046 0.00075 2.04744 R11 2.85301 -0.00052 -0.00092 -0.00087 -0.00179 2.85122 R12 2.03454 0.00023 0.00031 0.00017 0.00048 2.03502 R13 2.48737 -0.00001 0.00022 -0.00026 -0.00005 2.48732 R14 2.03043 0.00009 0.00016 0.00000 0.00015 2.03059 R15 2.02832 0.00000 0.00004 -0.00004 0.00000 2.02832 A1 2.03285 -0.00034 -0.00122 -0.00033 -0.00157 2.03128 A2 2.12374 0.00032 0.00036 0.00143 0.00177 2.12551 A3 2.12656 0.00002 0.00086 -0.00103 -0.00019 2.12637 A4 2.08916 0.00005 0.00086 -0.00087 -0.00004 2.08912 A5 2.17620 0.00007 -0.00090 0.00177 0.00083 2.17703 A6 2.01741 -0.00012 0.00009 -0.00052 -0.00046 2.01694 A7 1.91446 0.00010 0.00156 -0.00269 -0.00113 1.91333 A8 1.92426 0.00018 0.00090 0.00050 0.00141 1.92567 A9 1.94321 -0.00035 -0.00266 0.00308 0.00042 1.94363 A10 1.88190 -0.00016 -0.00045 -0.00090 -0.00135 1.88055 A11 1.89789 0.00012 0.00084 -0.00102 -0.00019 1.89770 A12 1.90087 0.00012 -0.00014 0.00091 0.00077 1.90164 A13 1.89794 0.00013 0.00002 0.00007 0.00009 1.89804 A14 1.90056 0.00004 -0.00075 0.00241 0.00166 1.90222 A15 1.94257 -0.00009 -0.00047 0.00066 0.00019 1.94276 A16 1.88211 -0.00012 -0.00109 -0.00001 -0.00110 1.88101 A17 1.91595 -0.00014 0.00000 -0.00204 -0.00205 1.91390 A18 1.92348 0.00018 0.00224 -0.00106 0.00117 1.92465 A19 2.01908 -0.00032 -0.00061 -0.00115 -0.00176 2.01731 A20 2.17516 0.00025 0.00076 0.00018 0.00094 2.17611 A21 2.08883 0.00006 -0.00019 0.00096 0.00077 2.08960 A22 2.12422 0.00024 0.00085 0.00028 0.00113 2.12535 A23 2.12615 0.00009 0.00032 0.00015 0.00047 2.12662 A24 2.03281 -0.00033 -0.00117 -0.00043 -0.00160 2.03121 D1 -3.12963 -0.00050 -0.00453 -0.01080 -0.01533 3.13823 D2 -0.02059 -0.00015 -0.00216 0.00401 0.00185 -0.01874 D3 0.00331 0.00019 -0.00027 0.00062 0.00035 0.00366 D4 3.11235 0.00055 0.00209 0.01543 0.01753 3.12987 D5 2.19375 -0.00019 0.00773 -0.03507 -0.02735 2.16640 D6 0.12392 -0.00017 0.00675 -0.03261 -0.02585 0.09806 D7 -1.98792 -0.00021 0.00808 -0.03614 -0.02806 -2.01598 D8 -0.97920 0.00015 0.01001 -0.02081 -0.01080 -0.99000 D9 -3.04903 0.00018 0.00904 -0.01835 -0.00931 -3.05834 D10 1.12232 0.00014 0.01037 -0.02189 -0.01152 1.11081 D11 -0.98023 0.00001 0.00150 0.00158 0.00308 -0.97715 D12 1.06634 -0.00004 -0.00020 0.00295 0.00274 1.06908 D13 -3.09297 0.00016 0.00179 0.00366 0.00545 -3.08752 D14 1.13102 -0.00002 0.00231 -0.00050 0.00181 1.13283 D15 -3.10559 -0.00006 0.00060 0.00088 0.00148 -3.10412 D16 -0.98172 0.00013 0.00259 0.00158 0.00418 -0.97754 D17 -3.10570 -0.00007 0.00216 -0.00164 0.00052 -3.10518 D18 -1.05913 -0.00011 0.00046 -0.00027 0.00019 -1.05894 D19 1.06474 0.00008 0.00245 0.00044 0.00289 1.06764 D20 1.13552 -0.00011 0.00430 -0.01905 -0.01475 1.12078 D21 -1.98958 -0.00004 0.00658 -0.01808 -0.01150 -2.00108 D22 -0.96664 -0.00012 0.00459 -0.01821 -0.01363 -0.98026 D23 2.19144 -0.00004 0.00686 -0.01724 -0.01038 2.18107 D24 -3.03717 0.00000 0.00456 -0.01629 -0.01173 -3.04890 D25 0.12091 0.00008 0.00683 -0.01532 -0.00848 0.11243 D26 -0.01946 0.00001 -0.00258 0.00325 0.00067 -0.01879 D27 3.12601 -0.00005 -0.00249 0.00182 -0.00067 3.12534 D28 3.13924 0.00009 -0.00021 0.00428 0.00406 -3.13988 D29 0.00152 0.00003 -0.00012 0.00285 0.00273 0.00425 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.055517 0.001800 NO RMS Displacement 0.016011 0.001200 NO Predicted change in Energy=-2.210218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995210 3.519162 -1.512138 2 1 0 -0.580338 4.403015 -1.063419 3 1 0 -0.480959 3.134510 -2.372117 4 6 0 -2.079669 2.944315 -1.037172 5 1 0 -2.468372 2.060990 -1.515271 6 6 0 -2.845001 3.419785 0.173495 7 1 0 -3.882414 3.596987 -0.096953 8 1 0 -2.433785 4.354558 0.535651 9 6 0 -2.800191 2.371318 1.318986 10 1 0 -3.178780 1.425327 0.941599 11 1 0 -1.769908 2.219617 1.617958 12 6 0 -3.627620 2.814173 2.500392 13 1 0 -4.685401 2.904298 2.319659 14 6 0 -3.141254 3.106058 3.688131 15 1 0 -2.091449 3.029312 3.904130 16 1 0 -3.771404 3.431287 4.493861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074553 0.000000 3 H 1.073301 1.825287 0.000000 4 C 1.316091 2.092006 2.091442 0.000000 5 H 2.072796 3.042026 2.415873 1.077001 0.000000 6 C 2.504589 2.761412 3.485717 1.509145 2.200024 7 H 3.216326 3.533757 4.118271 2.135388 2.523970 8 H 2.638337 2.448394 3.709065 2.141951 3.077000 9 C 3.548347 3.838150 4.425556 2.529616 2.870439 10 H 3.895247 4.431549 4.602202 2.725968 2.635328 11 H 3.476561 3.656786 4.291750 2.769630 3.214053 12 C 4.850463 4.950868 5.809083 3.863605 4.246963 13 H 5.355207 5.526564 6.304213 4.249677 4.509221 14 C 5.640830 5.551361 6.618504 4.845783 5.349797 15 H 5.547761 5.370946 6.480434 4.942047 5.518118 16 H 6.617174 6.481552 7.619499 5.804432 6.299624 6 7 8 9 10 6 C 0.000000 7 H 1.086631 0.000000 8 H 1.083538 1.752891 0.000000 9 C 1.553525 2.162950 2.163587 0.000000 10 H 2.163159 2.507947 3.049624 1.086577 0.000000 11 H 2.163955 3.049713 2.483968 1.083458 1.753078 12 C 2.528578 2.724687 2.767352 1.508800 2.135460 13 H 2.873816 2.639057 3.218030 2.199871 2.521173 14 C 3.541025 3.888083 3.463726 2.503800 3.220203 15 H 3.825957 4.420235 3.635949 2.760116 3.540007 16 H 4.418587 4.595144 4.278911 3.485200 4.122335 11 12 13 14 15 11 H 0.000000 12 C 2.140860 0.000000 13 H 3.075919 1.076889 0.000000 14 C 2.636662 1.316234 2.073117 0.000000 15 H 2.446544 2.092029 3.042164 1.074539 0.000000 16 H 3.707418 2.091750 2.416663 1.073342 1.825271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822168 0.616564 0.006239 2 1 0 2.632054 1.520570 -0.542664 3 1 0 3.781993 0.539330 0.480313 4 6 0 1.929008 -0.346756 0.086072 5 1 0 2.156200 -1.240225 0.642875 6 6 0 0.557130 -0.301540 -0.541165 7 1 0 0.424848 -1.161609 -1.191973 8 1 0 0.449201 0.590527 -1.146659 9 6 0 -0.559601 -0.316648 0.538708 10 1 0 -0.426050 -1.193036 1.167006 11 1 0 -0.454430 0.559812 1.166910 12 6 0 -1.930557 -0.347398 -0.090588 13 1 0 -2.159755 -1.230244 -0.663074 14 6 0 -2.818659 0.619720 0.001226 15 1 0 -2.624009 1.515265 0.562248 16 1 0 -3.776991 0.555962 -0.477938 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3997859 1.4225018 1.3778181 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 213.2915032400 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005214 0.000317 0.000143 Ang= -0.60 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=4722403. 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) = -231.692599522 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000237795 0.000101628 -0.000130607 2 1 0.000162492 -0.000082142 0.000040888 3 1 0.000155224 -0.000010332 0.000025670 4 6 -0.000199563 0.000270158 0.000071479 5 1 0.000028898 -0.000081998 0.000100897 6 6 0.000280459 -0.000669282 0.000274002 7 1 -0.000121424 0.000097984 -0.000059149 8 1 -0.000044018 0.000063114 -0.000063229 9 6 -0.000170985 0.000612478 -0.000302156 10 1 0.000030957 -0.000181987 -0.000005338 11 1 0.000089542 -0.000116967 -0.000078630 12 6 0.000261981 0.000058178 0.000158272 13 1 -0.000079661 -0.000031587 -0.000008192 14 6 -0.000212112 -0.000032950 -0.000188780 15 1 0.000006815 -0.000010339 0.000098153 16 1 0.000049189 0.000014044 0.000066720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669282 RMS 0.000187050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402178 RMS 0.000090583 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.98D-05 DEPred=-2.21D-05 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 4.0363D+00 1.9187D-01 Trust test= 8.96D-01 RLast= 6.40D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00171 0.00239 0.00253 0.01264 0.01582 Eigenvalues --- 0.02684 0.02702 0.02730 0.04059 0.04186 Eigenvalues --- 0.04398 0.05289 0.05395 0.08762 0.09065 Eigenvalues --- 0.12485 0.12739 0.14925 0.15955 0.15994 Eigenvalues --- 0.16001 0.16100 0.16517 0.21127 0.21525 Eigenvalues --- 0.22062 0.22713 0.27770 0.28687 0.30886 Eigenvalues --- 0.36697 0.37084 0.37225 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37240 0.37368 0.37538 Eigenvalues --- 0.54055 0.56189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.44558426D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88532 0.09316 0.02152 Iteration 1 RMS(Cart)= 0.00320801 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 0.00001 -0.00003 0.00010 0.00007 2.03069 R2 2.02825 0.00006 0.00001 0.00015 0.00015 2.02840 R3 2.48705 0.00009 0.00004 0.00005 0.00010 2.48715 R4 2.03524 0.00001 -0.00007 0.00011 0.00005 2.03528 R5 2.85187 -0.00020 0.00008 -0.00062 -0.00054 2.85133 R6 2.05344 0.00015 -0.00007 0.00042 0.00036 2.05379 R7 2.04759 0.00002 -0.00010 0.00022 0.00012 2.04771 R8 2.93574 -0.00040 0.00028 -0.00177 -0.00150 2.93424 R9 2.05333 0.00015 -0.00004 0.00048 0.00044 2.05377 R10 2.04744 0.00008 -0.00005 0.00029 0.00023 2.04767 R11 2.85122 0.00008 0.00010 0.00002 0.00012 2.85134 R12 2.03502 0.00008 -0.00002 0.00024 0.00022 2.03524 R13 2.48732 -0.00009 0.00003 -0.00027 -0.00024 2.48708 R14 2.03059 0.00003 0.00000 0.00006 0.00006 2.03065 R15 2.02832 0.00003 0.00000 0.00008 0.00008 2.02840 A1 2.03128 -0.00013 0.00004 -0.00093 -0.00088 2.03040 A2 2.12551 0.00006 -0.00016 0.00062 0.00045 2.12596 A3 2.12637 0.00007 0.00012 0.00033 0.00045 2.12682 A4 2.08912 0.00000 0.00010 -0.00019 -0.00009 2.08903 A5 2.17703 0.00009 -0.00020 0.00052 0.00033 2.17736 A6 2.01694 -0.00010 0.00006 -0.00034 -0.00027 2.01667 A7 1.91333 -0.00002 0.00030 -0.00042 -0.00012 1.91321 A8 1.92567 -0.00004 -0.00006 -0.00015 -0.00021 1.92546 A9 1.94363 0.00003 -0.00034 0.00066 0.00032 1.94395 A10 1.88055 -0.00004 0.00010 -0.00101 -0.00090 1.87965 A11 1.89770 0.00004 0.00011 0.00026 0.00038 1.89808 A12 1.90164 0.00004 -0.00010 0.00060 0.00050 1.90214 A13 1.89804 0.00002 -0.00001 0.00017 0.00016 1.89820 A14 1.90222 -0.00004 -0.00027 0.00029 0.00001 1.90223 A15 1.94276 0.00007 -0.00007 0.00085 0.00078 1.94353 A16 1.88101 -0.00006 0.00001 -0.00136 -0.00136 1.87966 A17 1.91390 -0.00004 0.00023 -0.00077 -0.00054 1.91337 A18 1.92465 0.00005 0.00011 0.00075 0.00086 1.92552 A19 2.01731 -0.00012 0.00013 -0.00076 -0.00063 2.01668 A20 2.17611 0.00023 -0.00002 0.00116 0.00113 2.17724 A21 2.08960 -0.00011 -0.00011 -0.00038 -0.00049 2.08911 A22 2.12535 0.00006 -0.00004 0.00048 0.00045 2.12580 A23 2.12662 0.00005 -0.00002 0.00036 0.00034 2.12696 A24 2.03121 -0.00011 0.00005 -0.00084 -0.00079 2.03042 D1 3.13823 0.00018 0.00126 0.00250 0.00376 -3.14119 D2 -0.01874 0.00010 -0.00045 0.00182 0.00136 -0.01737 D3 0.00366 -0.00005 -0.00007 -0.00043 -0.00050 0.00316 D4 3.12987 -0.00014 -0.00178 -0.00112 -0.00290 3.12698 D5 2.16640 0.00000 0.00399 0.00057 0.00456 2.17096 D6 0.09806 0.00010 0.00371 0.00215 0.00586 0.10392 D7 -2.01598 0.00006 0.00411 0.00104 0.00515 -2.01083 D8 -0.99000 -0.00008 0.00235 -0.00009 0.00225 -0.98775 D9 -3.05834 0.00002 0.00207 0.00149 0.00355 -3.05478 D10 1.11081 -0.00002 0.00247 0.00038 0.00285 1.11365 D11 -0.97715 0.00002 -0.00019 0.00020 0.00001 -0.97714 D12 1.06908 -0.00006 -0.00034 -0.00118 -0.00151 1.06757 D13 -3.08752 0.00002 -0.00043 0.00051 0.00008 -3.08744 D14 1.13283 0.00004 0.00005 0.00027 0.00031 1.13314 D15 -3.10412 -0.00005 -0.00010 -0.00111 -0.00121 -3.10533 D16 -0.97754 0.00003 -0.00019 0.00058 0.00038 -0.97715 D17 -3.10518 0.00003 0.00018 -0.00045 -0.00028 -3.10546 D18 -1.05894 -0.00006 0.00003 -0.00183 -0.00180 -1.06074 D19 1.06764 0.00002 -0.00006 -0.00014 -0.00020 1.06743 D20 1.12078 0.00001 0.00217 -0.00686 -0.00469 1.11609 D21 -2.00108 -0.00002 0.00205 -0.00790 -0.00585 -2.00693 D22 -0.98026 -0.00003 0.00207 -0.00711 -0.00504 -0.98530 D23 2.18107 -0.00006 0.00195 -0.00815 -0.00620 2.17487 D24 -3.04890 0.00003 0.00185 -0.00542 -0.00357 -3.05247 D25 0.11243 0.00000 0.00173 -0.00646 -0.00473 0.10769 D26 -0.01879 -0.00002 -0.00036 0.00021 -0.00016 -0.01894 D27 3.12534 0.00001 -0.00020 0.00061 0.00041 3.12575 D28 -3.13988 -0.00005 -0.00049 -0.00087 -0.00136 -3.14124 D29 0.00425 -0.00002 -0.00033 -0.00047 -0.00080 0.00345 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.008282 0.001800 NO RMS Displacement 0.003207 0.001200 NO Predicted change in Energy=-2.406638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995514 3.518255 -1.512075 2 1 0 -0.578139 4.400131 -1.061696 3 1 0 -0.479652 3.132387 -2.370645 4 6 0 -2.081394 2.944936 -1.038366 5 1 0 -2.470187 2.061596 -1.516417 6 6 0 -2.846701 3.420054 0.172098 7 1 0 -3.884787 3.594976 -0.098009 8 1 0 -2.437707 4.356701 0.532114 9 6 0 -2.798695 2.374028 1.318618 10 1 0 -3.175422 1.426300 0.943061 11 1 0 -1.767604 2.224000 1.616091 12 6 0 -3.626137 2.815823 2.500493 13 1 0 -4.683781 2.907135 2.318864 14 6 0 -3.141471 3.104359 3.689602 15 1 0 -2.092247 3.025468 3.907806 16 1 0 -3.772316 3.428566 4.495256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073383 1.824890 0.000000 4 C 1.316142 2.092346 2.091813 0.000000 5 H 2.072808 3.042263 2.416305 1.077025 0.000000 6 C 2.504591 2.762096 3.485859 1.508859 2.199603 7 H 3.217665 3.537073 4.119928 2.135193 2.522742 8 H 2.638488 2.449512 3.709304 2.141599 3.076530 9 C 3.545919 3.834300 4.423091 2.528998 2.871054 10 H 3.893066 4.428159 4.599843 2.725656 2.636282 11 H 3.472268 3.649783 4.286963 2.768457 3.214437 12 C 4.849154 4.948688 5.807630 3.863473 4.247428 13 H 5.352839 5.523905 6.302138 4.247923 4.508250 14 C 5.642152 5.551984 6.619113 4.847974 5.351692 15 H 5.551646 5.373842 6.483120 4.946839 5.522145 16 H 6.618663 6.482779 7.620364 5.806383 6.301139 6 7 8 9 10 6 C 0.000000 7 H 1.086820 0.000000 8 H 1.083603 1.752518 0.000000 9 C 1.552734 2.162670 2.163306 0.000000 10 H 2.162751 2.508023 3.049647 1.086809 0.000000 11 H 2.163357 3.049619 2.484444 1.083581 1.752497 12 C 2.528644 2.725104 2.767885 1.508864 2.135301 13 H 2.871682 2.636815 3.215365 2.199601 2.522074 14 C 3.543922 3.890915 3.468916 2.504484 3.218776 15 H 3.831503 4.425392 3.645110 2.761764 3.538407 16 H 4.421145 4.597654 4.283586 3.485831 4.121097 11 12 13 14 15 11 H 0.000000 12 C 2.141627 0.000000 13 H 3.076468 1.077004 0.000000 14 C 2.638558 1.316106 2.072810 0.000000 15 H 2.449429 2.092200 3.042169 1.074573 0.000000 16 H 3.709372 2.091866 2.416472 1.073384 1.824888 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821533 0.617252 0.003202 2 1 0 2.630336 1.519095 -0.548950 3 1 0 3.780571 0.545044 0.479838 4 6 0 1.929534 -0.346830 0.087533 5 1 0 2.156999 -1.236361 0.650542 6 6 0 0.557865 -0.306818 -0.539826 7 1 0 0.425295 -1.172899 -1.182870 8 1 0 0.450856 0.579202 -1.154410 9 6 0 -0.558513 -0.310839 0.539371 10 1 0 -0.425732 -1.181355 1.176337 11 1 0 -0.451986 0.570870 1.160167 12 6 0 -1.929912 -0.346904 -0.088830 13 1 0 -2.157691 -1.233507 -0.656272 14 6 0 -2.820618 0.618053 -0.001447 15 1 0 -2.628840 1.516955 0.555243 16 1 0 -3.779146 0.549475 -0.479646 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4100324 1.4221459 1.3775630 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 213.2932854390 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003380 0.000002 -0.000137 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=4722403. 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) = -231.692602221 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 -0.000011148 -0.000038193 0.000029094 2 1 -0.000001411 -0.000003224 -0.000004129 3 1 0.000004344 0.000008092 -0.000002469 4 6 0.000001886 0.000079456 -0.000026622 5 1 -0.000002793 -0.000017319 0.000025592 6 6 0.000024452 -0.000128211 0.000110313 7 1 -0.000029653 0.000029712 -0.000023706 8 1 -0.000004746 0.000012873 -0.000020001 9 6 -0.000036887 0.000099322 -0.000108335 10 1 -0.000002029 -0.000046234 0.000002384 11 1 0.000012369 -0.000011201 0.000022239 12 6 0.000051069 0.000026734 -0.000009070 13 1 -0.000012615 0.000005017 -0.000022384 14 6 -0.000006477 -0.000025271 0.000011451 15 1 0.000013301 0.000025267 0.000011738 16 1 0.000000339 -0.000016821 0.000003904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128211 RMS 0.000039447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102713 RMS 0.000020610 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -2.70D-06 DEPred=-2.41D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 4.0363D+00 5.2785D-02 Trust test= 1.12D+00 RLast= 1.76D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00234 0.00246 0.01259 0.01565 Eigenvalues --- 0.02684 0.02699 0.02743 0.04153 0.04181 Eigenvalues --- 0.04418 0.05250 0.05390 0.08535 0.09082 Eigenvalues --- 0.12506 0.12772 0.14625 0.15989 0.16000 Eigenvalues --- 0.16025 0.16135 0.16448 0.20584 0.21601 Eigenvalues --- 0.22121 0.22794 0.27479 0.28511 0.30201 Eigenvalues --- 0.36452 0.37081 0.37225 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37252 0.37300 0.37530 Eigenvalues --- 0.54391 0.56173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.84302902D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15636 -0.13991 -0.01364 -0.00281 Iteration 1 RMS(Cart)= 0.00105205 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00002 -0.00002 -0.00001 2.03068 R2 2.02840 0.00000 0.00002 -0.00001 0.00001 2.02841 R3 2.48715 -0.00003 0.00001 -0.00009 -0.00008 2.48707 R4 2.03528 0.00000 0.00002 0.00000 0.00001 2.03530 R5 2.85133 -0.00003 -0.00010 -0.00002 -0.00011 2.85122 R6 2.05379 0.00004 0.00007 0.00008 0.00014 2.05393 R7 2.04771 0.00000 0.00003 0.00000 0.00003 2.04774 R8 2.93424 -0.00010 -0.00027 -0.00027 -0.00054 2.93370 R9 2.05377 0.00004 0.00008 0.00009 0.00016 2.05394 R10 2.04767 0.00002 0.00004 0.00003 0.00008 2.04775 R11 2.85134 -0.00002 0.00000 -0.00010 -0.00010 2.85124 R12 2.03524 0.00002 0.00004 0.00003 0.00007 2.03531 R13 2.48708 0.00002 -0.00004 0.00005 0.00001 2.48709 R14 2.03065 0.00001 0.00001 0.00003 0.00004 2.03069 R15 2.02840 0.00000 0.00001 -0.00001 0.00000 2.02840 A1 2.03040 -0.00001 -0.00015 0.00003 -0.00012 2.03028 A2 2.12596 0.00000 0.00009 -0.00007 0.00002 2.12598 A3 2.12682 0.00001 0.00005 0.00004 0.00010 2.12691 A4 2.08903 0.00001 -0.00003 0.00007 0.00005 2.08907 A5 2.17736 0.00001 0.00008 0.00001 0.00008 2.17745 A6 2.01667 -0.00003 -0.00005 -0.00009 -0.00015 2.01652 A7 1.91321 0.00000 -0.00006 0.00001 -0.00005 1.91317 A8 1.92546 0.00000 -0.00002 -0.00014 -0.00016 1.92530 A9 1.94395 -0.00003 0.00010 -0.00019 -0.00009 1.94386 A10 1.87965 -0.00002 -0.00016 -0.00009 -0.00025 1.87940 A11 1.89808 0.00003 0.00004 0.00028 0.00032 1.89840 A12 1.90214 0.00002 0.00009 0.00013 0.00022 1.90237 A13 1.89820 0.00001 0.00003 0.00020 0.00022 1.89842 A14 1.90223 0.00001 0.00004 0.00011 0.00015 1.90238 A15 1.94353 0.00001 0.00013 0.00004 0.00018 1.94371 A16 1.87966 -0.00001 -0.00021 -0.00004 -0.00025 1.87940 A17 1.91337 0.00000 -0.00012 0.00001 -0.00011 1.91326 A18 1.92552 -0.00002 0.00012 -0.00032 -0.00020 1.92532 A19 2.01668 -0.00003 -0.00012 -0.00014 -0.00026 2.01643 A20 2.17724 0.00003 0.00018 0.00008 0.00026 2.17750 A21 2.08911 0.00000 -0.00006 0.00007 0.00001 2.08913 A22 2.12580 0.00002 0.00008 0.00011 0.00018 2.12598 A23 2.12696 -0.00001 0.00006 -0.00010 -0.00004 2.12692 A24 2.03042 -0.00001 -0.00013 -0.00001 -0.00014 2.03028 D1 -3.14119 0.00001 0.00040 -0.00007 0.00033 -3.14087 D2 -0.01737 -0.00001 0.00028 -0.00118 -0.00090 -0.01828 D3 0.00316 0.00001 -0.00007 0.00096 0.00089 0.00405 D4 3.12698 -0.00001 -0.00019 -0.00015 -0.00034 3.12664 D5 2.17096 0.00000 0.00015 0.00110 0.00125 2.17221 D6 0.10392 0.00002 0.00039 0.00129 0.00169 0.10561 D7 -2.01083 0.00002 0.00023 0.00134 0.00157 -2.00926 D8 -0.98775 -0.00002 0.00003 0.00004 0.00007 -0.98768 D9 -3.05478 0.00000 0.00027 0.00023 0.00050 -3.05428 D10 1.11365 0.00000 0.00011 0.00028 0.00039 1.11404 D11 -0.97714 0.00000 0.00003 -0.00018 -0.00015 -0.97730 D12 1.06757 0.00000 -0.00019 -0.00006 -0.00025 1.06732 D13 -3.08744 -0.00001 0.00008 -0.00035 -0.00028 -3.08772 D14 1.13314 0.00000 0.00005 -0.00010 -0.00005 1.13309 D15 -3.10533 0.00000 -0.00017 0.00003 -0.00015 -3.10547 D16 -0.97715 -0.00001 0.00009 -0.00027 -0.00018 -0.97733 D17 -3.10546 0.00001 -0.00007 0.00002 -0.00005 -3.10550 D18 -1.06074 0.00001 -0.00028 0.00014 -0.00014 -1.06088 D19 1.06743 0.00000 -0.00002 -0.00015 -0.00017 1.06726 D20 1.11609 0.00000 -0.00104 -0.00038 -0.00142 1.11467 D21 -2.00693 -0.00001 -0.00120 -0.00113 -0.00233 -2.00926 D22 -0.98530 -0.00001 -0.00108 -0.00066 -0.00174 -0.98704 D23 2.17487 -0.00002 -0.00124 -0.00141 -0.00265 2.17222 D24 -3.05247 0.00001 -0.00082 -0.00043 -0.00124 -3.05372 D25 0.10769 0.00000 -0.00098 -0.00118 -0.00216 0.10554 D26 -0.01894 0.00002 0.00002 0.00131 0.00133 -0.01761 D27 3.12575 0.00002 0.00009 0.00099 0.00108 3.12683 D28 -3.14124 0.00001 -0.00014 0.00053 0.00038 -3.14086 D29 0.00345 0.00001 -0.00008 0.00021 0.00013 0.00358 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003327 0.001800 NO RMS Displacement 0.001052 0.001200 YES Predicted change in Energy=-1.742800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995390 3.517724 -1.511751 2 1 0 -0.578087 4.399712 -1.061534 3 1 0 -0.479190 3.131610 -2.370016 4 6 0 -2.081777 2.945002 -1.038597 5 1 0 -2.470332 2.061341 -1.516266 6 6 0 -2.847307 3.420230 0.171609 7 1 0 -3.885518 3.594603 -0.098671 8 1 0 -2.438882 4.357421 0.530907 9 6 0 -2.798451 2.374962 1.318397 10 1 0 -3.174677 1.426657 0.943546 11 1 0 -1.767212 2.225508 1.615791 12 6 0 -3.625688 2.816654 2.500384 13 1 0 -4.683270 2.908536 2.318476 14 6 0 -3.141351 3.103530 3.690035 15 1 0 -2.092196 3.024417 3.908603 16 1 0 -3.772427 3.426805 4.495883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073390 1.824826 0.000000 4 C 1.316101 2.092318 2.091838 0.000000 5 H 2.072805 3.042261 2.416404 1.077033 0.000000 6 C 2.504556 2.762134 3.485849 1.508799 2.199457 7 H 3.218003 3.537571 4.120248 2.135163 2.522542 8 H 2.638410 2.449534 3.709227 2.141446 3.076343 9 C 3.544950 3.833236 4.422203 2.528633 2.870772 10 H 3.892343 4.427379 4.599153 2.725563 2.636210 11 H 3.470886 3.648185 4.285637 2.768104 3.214205 12 C 4.848422 4.947849 5.806931 3.863227 4.247214 13 H 5.351841 5.522735 6.301271 4.247238 4.507780 14 C 5.642276 5.552281 6.619072 4.848483 5.351822 15 H 5.552168 5.374591 6.483390 4.947848 5.522654 16 H 6.619053 6.483459 7.620573 5.806969 6.301260 6 7 8 9 10 6 C 0.000000 7 H 1.086894 0.000000 8 H 1.083620 1.752431 0.000000 9 C 1.552448 2.162711 2.163232 0.000000 10 H 2.162728 2.508286 3.049761 1.086896 0.000000 11 H 2.163245 3.049758 2.484585 1.083621 1.752438 12 C 2.528513 2.725400 2.767907 1.508810 2.135240 13 H 2.870824 2.636227 3.214335 2.199409 2.522350 14 C 3.544867 3.892201 3.470705 2.504608 3.218108 15 H 3.833012 4.427116 3.647728 2.762201 3.537819 16 H 4.422130 4.599007 4.285490 3.485889 4.120315 11 12 13 14 15 11 H 0.000000 12 C 2.141470 0.000000 13 H 3.076311 1.077039 0.000000 14 C 2.638497 1.316111 2.072851 0.000000 15 H 2.449664 2.092329 3.042301 1.074596 0.000000 16 H 3.709303 2.091849 2.416472 1.073385 1.824826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821134 0.617573 0.002327 2 1 0 2.629966 1.517933 -0.552242 3 1 0 3.780003 0.546958 0.479559 4 6 0 1.929614 -0.346757 0.088250 5 1 0 2.156895 -1.234649 0.653929 6 6 0 0.558113 -0.308716 -0.539452 7 1 0 0.425730 -1.176838 -1.179904 8 1 0 0.451491 0.575255 -1.157075 9 6 0 -0.558150 -0.309033 0.539460 10 1 0 -0.425777 -1.177517 1.179425 11 1 0 -0.451569 0.574594 1.157584 12 6 0 -1.929568 -0.346681 -0.088476 13 1 0 -2.156905 -1.234533 -0.654203 14 6 0 -2.821141 0.617577 -0.002136 15 1 0 -2.629860 1.517878 0.552505 16 1 0 -3.779989 0.547149 -0.479425 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4124211 1.4221610 1.3776016 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 213.2985375402 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\anti_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001172 0.000007 -0.000042 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602354 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.000000040 0.000031795 -0.000035696 2 1 0.000001247 -0.000003952 0.000009708 3 1 0.000001699 -0.000008549 0.000010155 4 6 0.000026575 -0.000040842 0.000010238 5 1 -0.000012122 0.000005338 -0.000005754 6 6 -0.000019948 0.000018608 -0.000005230 7 1 0.000005350 -0.000004896 0.000005806 8 1 0.000001108 -0.000002168 0.000004439 9 6 0.000020949 0.000009078 -0.000012070 10 1 -0.000004511 0.000012760 0.000007617 11 1 0.000001543 0.000004512 -0.000003710 12 6 -0.000028283 -0.000036577 0.000018636 13 1 0.000002120 0.000006711 0.000004090 14 6 0.000011393 0.000013054 0.000001777 15 1 -0.000003543 -0.000010115 -0.000004205 16 1 -0.000003618 0.000005240 -0.000005802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040842 RMS 0.000014544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023057 RMS 0.000007497 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -1.33D-07 DEPred=-1.74D-07 R= 7.63D-01 Trust test= 7.63D-01 RLast= 6.10D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00221 0.00242 0.01282 0.01827 Eigenvalues --- 0.02684 0.02710 0.02917 0.04170 0.04196 Eigenvalues --- 0.04341 0.05234 0.05397 0.08552 0.09098 Eigenvalues --- 0.12472 0.12773 0.14968 0.15988 0.16000 Eigenvalues --- 0.16017 0.16137 0.16329 0.20386 0.21573 Eigenvalues --- 0.22392 0.22801 0.26914 0.28825 0.30724 Eigenvalues --- 0.36565 0.37081 0.37222 0.37227 0.37230 Eigenvalues --- 0.37233 0.37238 0.37259 0.37357 0.37539 Eigenvalues --- 0.54557 0.56149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.05061951D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73639 0.31680 -0.04714 -0.00506 -0.00099 Iteration 1 RMS(Cart)= 0.00018732 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03068 R2 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R3 2.48707 0.00002 0.00002 0.00000 0.00002 2.48709 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85122 0.00002 0.00000 0.00007 0.00007 2.85129 R6 2.05393 -0.00001 -0.00001 0.00000 -0.00001 2.05392 R7 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R8 2.93370 0.00000 0.00005 -0.00006 -0.00001 2.93369 R9 2.05394 -0.00001 -0.00002 -0.00001 -0.00002 2.05391 R10 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 R11 2.85124 0.00002 0.00003 0.00002 0.00005 2.85129 R12 2.03531 0.00000 0.00000 0.00000 -0.00001 2.03530 R13 2.48709 0.00000 -0.00002 0.00002 0.00000 2.48709 R14 2.03069 0.00000 -0.00001 0.00000 -0.00001 2.03068 R15 2.02840 0.00000 0.00000 -0.00001 0.00000 2.02840 A1 2.03028 0.00001 -0.00002 0.00006 0.00005 2.03033 A2 2.12598 0.00000 0.00003 -0.00006 -0.00003 2.12596 A3 2.12691 0.00000 -0.00001 -0.00001 -0.00002 2.12690 A4 2.08907 0.00001 -0.00002 0.00005 0.00003 2.08910 A5 2.17745 0.00000 0.00001 -0.00001 -0.00001 2.17744 A6 2.01652 0.00000 0.00002 -0.00004 -0.00002 2.01651 A7 1.91317 0.00000 -0.00001 0.00002 0.00001 1.91318 A8 1.92530 0.00000 0.00003 -0.00002 0.00002 1.92532 A9 1.94386 -0.00001 0.00006 -0.00008 -0.00003 1.94383 A10 1.87940 0.00000 0.00001 0.00001 0.00003 1.87942 A11 1.89840 0.00000 -0.00007 0.00005 -0.00002 1.89838 A12 1.90237 0.00000 -0.00003 0.00002 -0.00001 1.90235 A13 1.89842 0.00000 -0.00005 0.00003 -0.00002 1.89840 A14 1.90238 -0.00001 -0.00003 0.00002 0.00000 1.90238 A15 1.94371 0.00002 0.00000 0.00008 0.00007 1.94378 A16 1.87940 0.00001 -0.00001 0.00004 0.00004 1.87944 A17 1.91326 -0.00001 -0.00001 -0.00007 -0.00009 1.91317 A18 1.92532 0.00000 0.00009 -0.00009 0.00000 1.92532 A19 2.01643 0.00001 0.00003 0.00002 0.00005 2.01647 A20 2.17750 -0.00001 -0.00001 -0.00005 -0.00005 2.17745 A21 2.08913 0.00000 -0.00002 0.00002 0.00000 2.08913 A22 2.12598 0.00000 -0.00002 0.00000 -0.00002 2.12596 A23 2.12692 0.00000 0.00003 -0.00006 -0.00003 2.12690 A24 2.03028 0.00001 -0.00001 0.00006 0.00005 2.03033 D1 -3.14087 0.00000 0.00004 -0.00004 0.00001 -3.14086 D2 -0.01828 0.00001 0.00033 0.00007 0.00040 -0.01787 D3 0.00405 -0.00001 -0.00026 -0.00022 -0.00047 0.00357 D4 3.12664 -0.00001 0.00003 -0.00010 -0.00007 3.12656 D5 2.17221 0.00000 -0.00029 0.00035 0.00005 2.17227 D6 0.10561 -0.00001 -0.00032 0.00033 0.00001 0.10561 D7 -2.00926 0.00000 -0.00035 0.00038 0.00003 -2.00923 D8 -0.98768 0.00001 -0.00002 0.00046 0.00044 -0.98724 D9 -3.05428 0.00000 -0.00005 0.00044 0.00039 -3.05389 D10 1.11404 0.00000 -0.00007 0.00048 0.00041 1.11445 D11 -0.97730 0.00000 0.00005 -0.00002 0.00004 -0.97726 D12 1.06732 0.00000 0.00000 0.00006 0.00006 1.06739 D13 -3.08772 0.00000 0.00010 0.00001 0.00011 -3.08761 D14 1.13309 0.00000 0.00003 0.00000 0.00003 1.13311 D15 -3.10547 0.00000 -0.00002 0.00007 0.00005 -3.10542 D16 -0.97733 0.00000 0.00008 0.00002 0.00010 -0.97723 D17 -3.10550 0.00000 -0.00001 0.00005 0.00004 -3.10546 D18 -1.06088 0.00000 -0.00006 0.00013 0.00007 -1.06082 D19 1.06726 0.00000 0.00004 0.00008 0.00011 1.06738 D20 1.11467 -0.00001 0.00001 -0.00060 -0.00058 1.11409 D21 -2.00926 0.00000 0.00020 -0.00038 -0.00018 -2.00944 D22 -0.98704 -0.00001 0.00008 -0.00063 -0.00055 -0.98758 D23 2.17222 0.00000 0.00027 -0.00041 -0.00014 2.17208 D24 -3.05372 0.00000 0.00004 -0.00058 -0.00054 -3.05425 D25 0.10554 0.00000 0.00023 -0.00036 -0.00013 0.10540 D26 -0.01761 -0.00001 -0.00034 -0.00002 -0.00037 -0.01798 D27 3.12683 -0.00001 -0.00025 -0.00006 -0.00031 3.12652 D28 -3.14086 0.00000 -0.00015 0.00020 0.00006 -3.14080 D29 0.00358 0.00000 -0.00006 0.00017 0.00011 0.00369 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-2.248496D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5088 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -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) 116.3266 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8099 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8632 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6951 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7585 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5382 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6165 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.3118 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3749 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6815 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7702 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9975 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7714 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9985 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3663 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6819 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6218 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3128 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5328 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7614 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6982 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8096 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8638 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3265 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9584 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0472 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2318 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.143 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 124.4586 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 6.0509 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.122 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -56.5896 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -174.9973 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8298 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -55.995 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 61.1532 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.9132 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 64.9212 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.9306 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -55.997 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.9323 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -60.7841 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 61.1495 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8658 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1223 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -56.5532 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 124.4588 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.9652 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.0468 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0092 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1539 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.958 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995390 3.517724 -1.511751 2 1 0 -0.578087 4.399712 -1.061534 3 1 0 -0.479190 3.131610 -2.370016 4 6 0 -2.081777 2.945002 -1.038597 5 1 0 -2.470332 2.061341 -1.516266 6 6 0 -2.847307 3.420230 0.171609 7 1 0 -3.885518 3.594603 -0.098671 8 1 0 -2.438882 4.357421 0.530907 9 6 0 -2.798451 2.374962 1.318397 10 1 0 -3.174677 1.426657 0.943546 11 1 0 -1.767212 2.225508 1.615791 12 6 0 -3.625688 2.816654 2.500384 13 1 0 -4.683270 2.908536 2.318476 14 6 0 -3.141351 3.103530 3.690035 15 1 0 -2.092196 3.024417 3.908603 16 1 0 -3.772427 3.426805 4.495883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073390 1.824826 0.000000 4 C 1.316101 2.092318 2.091838 0.000000 5 H 2.072805 3.042261 2.416404 1.077033 0.000000 6 C 2.504556 2.762134 3.485849 1.508799 2.199457 7 H 3.218003 3.537571 4.120248 2.135163 2.522542 8 H 2.638410 2.449534 3.709227 2.141446 3.076343 9 C 3.544950 3.833236 4.422203 2.528633 2.870772 10 H 3.892343 4.427379 4.599153 2.725563 2.636210 11 H 3.470886 3.648185 4.285637 2.768104 3.214205 12 C 4.848422 4.947849 5.806931 3.863227 4.247214 13 H 5.351841 5.522735 6.301271 4.247238 4.507780 14 C 5.642276 5.552281 6.619072 4.848483 5.351822 15 H 5.552168 5.374591 6.483390 4.947848 5.522654 16 H 6.619053 6.483459 7.620573 5.806969 6.301260 6 7 8 9 10 6 C 0.000000 7 H 1.086894 0.000000 8 H 1.083620 1.752431 0.000000 9 C 1.552448 2.162711 2.163232 0.000000 10 H 2.162728 2.508286 3.049761 1.086896 0.000000 11 H 2.163245 3.049758 2.484585 1.083621 1.752438 12 C 2.528513 2.725400 2.767907 1.508810 2.135240 13 H 2.870824 2.636227 3.214335 2.199409 2.522350 14 C 3.544867 3.892201 3.470705 2.504608 3.218108 15 H 3.833012 4.427116 3.647728 2.762201 3.537819 16 H 4.422130 4.599007 4.285490 3.485889 4.120315 11 12 13 14 15 11 H 0.000000 12 C 2.141470 0.000000 13 H 3.076311 1.077039 0.000000 14 C 2.638497 1.316111 2.072851 0.000000 15 H 2.449664 2.092329 3.042301 1.074596 0.000000 16 H 3.709303 2.091849 2.416472 1.073385 1.824826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821134 0.617573 0.002327 2 1 0 2.629966 1.517933 -0.552242 3 1 0 3.780003 0.546958 0.479559 4 6 0 1.929614 -0.346757 0.088250 5 1 0 2.156895 -1.234649 0.653929 6 6 0 0.558113 -0.308716 -0.539452 7 1 0 0.425730 -1.176838 -1.179904 8 1 0 0.451491 0.575255 -1.157075 9 6 0 -0.558150 -0.309033 0.539460 10 1 0 -0.425777 -1.177517 1.179425 11 1 0 -0.451569 0.574594 1.157584 12 6 0 -1.929568 -0.346681 -0.088476 13 1 0 -2.156905 -1.234533 -0.654203 14 6 0 -2.821141 0.617577 -0.002136 15 1 0 -2.629860 1.517878 0.552505 16 1 0 -3.779989 0.547149 -0.479425 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4124211 1.4221610 1.3776016 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97652 -0.86592 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59554 -0.54875 -0.51609 -0.50736 -0.48283 Alpha occ. eigenvalues -- -0.46334 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27886 0.29810 0.30482 Alpha virt. eigenvalues -- 0.30703 0.33670 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39352 0.43974 0.51376 0.52704 Alpha virt. eigenvalues -- 0.60497 0.60506 0.86229 0.89316 0.93988 Alpha virt. eigenvalues -- 0.94996 0.97509 0.99924 1.01455 1.02001 Alpha virt. eigenvalues -- 1.08622 1.10571 1.12084 1.12152 1.12707 Alpha virt. eigenvalues -- 1.16560 1.19382 1.28794 1.31661 1.34269 Alpha virt. eigenvalues -- 1.36628 1.38630 1.39102 1.41123 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47145 1.62023 1.64190 1.73404 Alpha virt. eigenvalues -- 1.73433 1.79838 1.99834 2.14844 2.23393 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194361 0.399767 0.396082 0.545294 -0.040755 -0.079772 2 H 0.399767 0.468209 -0.021617 -0.054731 0.002314 -0.001869 3 H 0.396082 -0.021617 0.466469 -0.051324 -0.002133 0.002631 4 C 0.545294 -0.054731 -0.051324 5.269491 0.397889 0.272561 5 H -0.040755 0.002314 -0.002133 0.397889 0.460080 -0.040295 6 C -0.079772 -0.001869 0.002631 0.272561 -0.040295 5.464891 7 H 0.000966 0.000057 -0.000062 -0.048109 -0.000489 0.385496 8 H 0.001735 0.002200 0.000057 -0.047381 0.002134 0.389218 9 C 0.000819 0.000055 -0.000068 -0.081846 -0.000069 0.233689 10 H 0.000192 0.000004 0.000000 0.000341 0.001576 -0.050084 11 H 0.000843 0.000054 -0.000009 0.000413 0.000191 -0.042662 12 C -0.000035 -0.000002 0.000001 0.004571 -0.000063 -0.081881 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000069 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000819 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.000966 0.001735 0.000819 0.000192 0.000843 -0.000035 2 H 0.000057 0.002200 0.000055 0.000004 0.000054 -0.000002 3 H -0.000062 0.000057 -0.000068 0.000000 -0.000009 0.000001 4 C -0.048109 -0.047381 -0.081846 0.000341 0.000413 0.004571 5 H -0.000489 0.002134 -0.000069 0.001576 0.000191 -0.000063 6 C 0.385496 0.389218 0.233689 -0.050084 -0.042662 -0.081881 7 H 0.512182 -0.022517 -0.050087 -0.000966 0.003074 0.000340 8 H -0.022517 0.488034 -0.042663 0.003074 -0.001120 0.000413 9 C -0.050087 -0.042663 5.464876 0.385505 0.389215 0.272561 10 H -0.000966 0.003074 0.385505 0.512152 -0.022517 -0.048092 11 H 0.003074 -0.001120 0.389215 -0.022517 0.488034 -0.047380 12 C 0.000340 0.000413 0.272561 -0.048092 -0.047380 5.269489 13 H 0.001576 0.000191 -0.040304 -0.000489 0.002134 0.397885 14 C 0.000193 0.000843 -0.079757 0.000965 0.001736 0.545304 15 H 0.000004 0.000055 -0.001869 0.000057 0.002199 -0.054730 16 H 0.000000 -0.000009 0.002630 -0.000062 0.000057 -0.051323 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000069 0.000819 0.000055 -0.000068 7 H 0.001576 0.000193 0.000004 0.000000 8 H 0.000191 0.000843 0.000055 -0.000009 9 C -0.040304 -0.079757 -0.001869 0.002630 10 H -0.000489 0.000965 0.000057 -0.000062 11 H 0.002134 0.001736 0.002199 0.000057 12 C 0.397885 0.545304 -0.054730 -0.051323 13 H 0.460080 -0.040748 0.002314 -0.002133 14 C -0.040748 5.194343 0.399766 0.396081 15 H 0.002314 0.399766 0.468208 -0.021617 16 H -0.002133 0.396081 -0.021617 0.466462 Mulliken charges: 1 1 C -0.419498 2 H 0.205559 3 H 0.209975 4 C -0.207069 5 H 0.219618 6 C -0.452660 7 H 0.218342 8 H 0.225736 9 C -0.452686 10 H 0.218344 11 H 0.225737 12 C -0.207057 13 H 0.219625 14 C -0.419508 15 H 0.205561 16 H 0.209981 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003965 4 C 0.012549 6 C -0.008581 9 C -0.008606 12 C 0.012568 14 C -0.003966 Electronic spatial extent (au): = 894.9026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2022 Z= 0.0000 Tot= 0.2022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1933 YY= -37.1301 ZZ= -40.7053 XY= -0.0003 XZ= 1.8695 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1837 YY= 1.8795 ZZ= -1.6957 XY= -0.0003 XZ= 1.8695 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0813 ZZZ= 0.0003 XYY= 0.0001 XXY= 4.8063 XXZ= -0.0005 XZZ= -0.0006 YZZ= -0.7241 YYZ= 0.0002 XYZ= -5.0202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2029 YYYY= -120.6653 ZZZZ= -94.9169 XXXY= -0.0061 XXXZ= 41.5722 YYYX= 0.0007 YYYZ= -0.0015 ZZZX= 1.2338 ZZZY= 0.0017 XXYY= -185.2335 XXZZ= -198.6976 YYZZ= -33.6509 XXYZ= -0.0003 YYXZ= -1.9393 ZZXY= -0.0005 N-N= 2.132985375402D+02 E-N=-9.647777911280D+02 KE= 2.312829708982D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RHF|3-21G|C6H10|PW1413|01-Feb-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-0.9953904514,3.5177238358,-1.5117510807|H,-0.57808 65723,4.3997120694,-1.061533968|H,-0.4791897423,3.1316095844,-2.370016 4969|C,-2.0817774007,2.9450023529,-1.0385966387|H,-2.4703315022,2.0613 414335,-1.5162664231|C,-2.8473067231,3.4202301366,0.1716090146|H,-3.88 5517806,3.5946025296,-0.0986710677|H,-2.4388818307,4.3574206034,0.5309 069328|C,-2.7984509425,2.3749619119,1.3183965399|H,-3.1746772329,1.426 65664,0.943545644|H,-1.7672116381,2.2255083899,1.6157914225|C,-3.62568 8091,2.816654246,2.5003842899|H,-4.6832700225,2.9085357866,2.318475508 1|C,-3.1413508451,3.1035301775,3.6900350764|H,-2.0921964847,3.02441662 02,3.9086029051|H,-3.7724274445,3.4268054423,4.4958825919||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=3.863e-009|RMSF=1.454e-00 5|Dipole=-0.0648025,-0.0354871,-0.0295208|Quadrupole=1.1276083,-0.9098 779,-0.2177304,0.5708718,-0.0941667,1.5179207|PG=C01 [X(C6H10)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 14:10:39 2016.