Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8556. 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=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.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; ------- gauche1 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.88078 3.45712 1.12618 H -2.94448 3.43357 1.23972 H -1.25869 3.69887 1.96251 C -1.32147 3.18076 -0.07689 H -0.25777 3.20431 -0.19043 C -2.21682 2.83282 -1.28058 H -2.15358 3.61349 -2.0096 H -1.8884 1.91174 -1.71494 C -3.67585 2.68696 -0.8099 H -3.73909 1.90629 -0.08089 H -4.29794 2.44521 -1.64624 C -4.14853 4.01262 -0.18475 H -5.17468 4.1381 0.09122 C -3.26481 5.02028 0.01584 H -2.23865 4.8948 -0.26013 H -3.59323 5.94135 0.4502 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 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) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 112.6 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -127.4 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -7.4 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -67.4 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 52.6 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 172.6 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 172.58 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -7.42 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -67.42 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 112.58 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 52.58 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -127.42 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880783 3.457121 1.126177 2 1 0 -2.944481 3.433570 1.239722 3 1 0 -1.258691 3.698873 1.962513 4 6 0 -1.321470 3.180760 -0.076886 5 1 0 -0.257773 3.204310 -0.190430 6 6 0 -2.216818 2.832819 -1.280585 7 1 0 -2.153581 3.613486 -2.009598 8 1 0 -1.888402 1.911745 -1.714941 9 6 0 -3.675853 2.686960 -0.809902 10 1 0 -3.739090 1.906293 -0.080889 11 1 0 -4.297945 2.445209 -1.646238 12 6 0 -4.148526 4.012619 -0.184754 13 1 0 -5.174681 4.138096 0.091220 14 6 0 -3.264810 5.020276 0.015843 15 1 0 -2.238654 4.894798 -0.260129 16 1 0 -3.593226 5.941351 0.450198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.151500 3.349025 4.072565 2.148263 2.659113 8 H 3.234223 3.487303 4.136910 2.148263 2.579498 9 C 2.750241 2.300715 3.814830 2.514809 3.512075 10 H 2.704696 2.169791 3.679839 2.732978 3.717044 11 H 3.814829 3.337287 4.881785 3.444314 4.361032 12 C 2.677644 1.952986 3.613909 2.948875 3.973834 13 H 3.519180 2.605610 4.362297 3.973913 5.012711 14 C 2.364704 2.029316 3.091948 2.677496 3.518885 15 H 2.028999 2.209735 2.707528 1.952622 2.605092 16 H 3.092056 2.707985 3.572934 3.613800 4.362000 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 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.512057 3.716947 4.361018 2.272510 2.659226 14 C 2.750269 2.704866 3.814850 2.509019 3.151379 15 H 2.300775 2.170170 3.337329 2.691159 3.348821 16 H 3.814850 3.679963 4.881800 3.490808 4.072471 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.579397 1.070000 0.000000 14 C 3.234324 1.355200 2.105120 0.000000 15 H 3.487472 2.105120 3.052261 1.070000 0.000000 16 H 4.136989 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978659 -1.066537 0.663676 2 1 0 -0.010345 -0.954734 1.105002 3 1 0 -1.561862 -1.940169 0.867491 4 6 0 -1.466416 -0.101650 -0.153425 5 1 0 -2.434730 -0.213454 -0.594751 6 6 0 -0.627038 1.155725 -0.446768 7 1 0 -0.332189 1.155766 -1.475342 8 1 0 -1.210149 2.029397 -0.242856 9 6 0 0.627221 1.155609 0.446783 10 1 0 0.332372 1.155569 1.475357 11 1 0 1.210425 2.029241 0.242966 12 6 0 1.466464 -0.101824 0.153301 13 1 0 2.434899 -0.213631 0.594360 14 6 0 0.978435 -1.066757 -0.663582 15 1 0 0.009999 -0.954951 -1.104640 16 1 0 1.561546 -1.940428 -0.867496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8039052 3.9118285 2.7432363 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 235.7571512900 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= 6.51D-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=4724650. 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) = -231.608030132 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0004 ********************************************************************** 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 -- -11.16394 -11.16380 -11.16327 -11.16325 -11.14900 Alpha occ. eigenvalues -- -11.14856 -1.11847 -1.01355 -0.98063 -0.87420 Alpha occ. eigenvalues -- -0.76469 -0.72526 -0.67845 -0.64919 -0.58585 Alpha occ. eigenvalues -- -0.58328 -0.54063 -0.53920 -0.49990 -0.47652 Alpha occ. eigenvalues -- -0.46029 -0.36669 -0.29779 Alpha virt. eigenvalues -- 0.14981 0.21655 0.28285 0.31625 0.31834 Alpha virt. eigenvalues -- 0.33332 0.35703 0.35857 0.37978 0.38537 Alpha virt. eigenvalues -- 0.39691 0.40089 0.41086 0.50473 0.51263 Alpha virt. eigenvalues -- 0.57444 0.62049 0.87909 0.94621 0.95829 Alpha virt. eigenvalues -- 0.96095 1.02130 1.03646 1.03962 1.04392 Alpha virt. eigenvalues -- 1.08469 1.09053 1.12581 1.13401 1.16871 Alpha virt. eigenvalues -- 1.22515 1.27075 1.30845 1.35059 1.35091 Alpha virt. eigenvalues -- 1.36770 1.38516 1.41234 1.43377 1.43715 Alpha virt. eigenvalues -- 1.46415 1.50002 1.60673 1.72357 1.72892 Alpha virt. eigenvalues -- 1.80066 1.97605 2.05666 2.15696 2.31222 Alpha virt. eigenvalues -- 2.84148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439312 0.417464 0.392865 0.532445 -0.040671 -0.084864 2 H 0.417464 0.437231 -0.016748 -0.057053 0.001732 -0.000576 3 H 0.392865 -0.016748 0.457297 -0.048837 -0.001857 0.002711 4 C 0.532445 -0.057053 -0.048837 5.423888 0.407181 0.272310 5 H -0.040671 0.001732 -0.001857 0.407181 0.441283 -0.030588 6 C -0.084864 -0.000576 0.002711 0.272310 -0.030588 5.456767 7 H 0.001081 0.000377 -0.000061 -0.049813 0.000131 0.380429 8 H 0.002436 -0.000118 -0.000056 -0.041831 -0.001054 0.393417 9 C -0.014571 -0.009024 0.000032 -0.086284 0.002072 0.260494 10 H 0.003804 0.001779 -0.000079 -0.002395 0.000003 -0.045456 11 H -0.000116 0.000372 0.000001 0.003587 -0.000023 -0.039689 12 C -0.048994 -0.033968 0.000881 0.011014 -0.000135 -0.086291 13 H 0.000509 0.000234 0.000000 -0.000135 0.000000 0.002072 14 C -0.150583 -0.021478 0.003381 -0.049054 0.000510 -0.014564 15 H -0.021502 -0.001053 0.000657 -0.034008 0.000234 -0.009026 16 H 0.003383 0.000657 -0.000103 0.000882 0.000000 0.000032 7 8 9 10 11 12 1 C 0.001081 0.002436 -0.014571 0.003804 -0.000116 -0.048994 2 H 0.000377 -0.000118 -0.009024 0.001779 0.000372 -0.033968 3 H -0.000061 -0.000056 0.000032 -0.000079 0.000001 0.000881 4 C -0.049813 -0.041831 -0.086284 -0.002395 0.003587 0.011014 5 H 0.000131 -0.001054 0.002072 0.000003 -0.000023 -0.000135 6 C 0.380429 0.393417 0.260494 -0.045456 -0.039689 -0.086291 7 H 0.499217 -0.022721 -0.045456 0.003311 -0.000811 -0.002394 8 H -0.022721 0.480616 -0.039691 -0.000811 -0.002606 0.003587 9 C -0.045456 -0.039691 5.456802 0.380426 0.393421 0.272315 10 H 0.003311 -0.000811 0.380426 0.499224 -0.022721 -0.049813 11 H -0.000811 -0.002606 0.393421 -0.022721 0.480609 -0.041827 12 C -0.002394 0.003587 0.272315 -0.049813 -0.041827 5.423747 13 H 0.000003 -0.000023 -0.030589 0.000131 -0.001055 0.407182 14 C 0.003807 -0.000116 -0.084859 0.001079 0.002437 0.532423 15 H 0.001780 0.000372 -0.000575 0.000377 -0.000118 -0.057057 16 H -0.000079 0.000001 0.002711 -0.000061 -0.000056 -0.048835 13 14 15 16 1 C 0.000509 -0.150583 -0.021502 0.003383 2 H 0.000234 -0.021478 -0.001053 0.000657 3 H 0.000000 0.003381 0.000657 -0.000103 4 C -0.000135 -0.049054 -0.034008 0.000882 5 H 0.000000 0.000510 0.000234 0.000000 6 C 0.002072 -0.014564 -0.009026 0.000032 7 H 0.000003 0.003807 0.001780 -0.000079 8 H -0.000023 -0.000116 0.000372 0.000001 9 C -0.030589 -0.084859 -0.000575 0.002711 10 H 0.000131 0.001079 0.000377 -0.000061 11 H -0.001055 0.002437 -0.000118 -0.000056 12 C 0.407182 0.532423 -0.057057 -0.048835 13 H 0.441290 -0.040670 0.001733 -0.001857 14 C -0.040670 5.439360 0.417480 0.392861 15 H 0.001733 0.417480 0.437250 -0.016748 16 H -0.001857 0.392861 -0.016748 0.457311 Mulliken charges: 1 1 C -0.431998 2 H 0.280171 3 H 0.209916 4 C -0.281898 5 H 0.221182 6 C -0.457179 7 H 0.231202 8 H 0.228596 9 C -0.457223 10 H 0.231200 11 H 0.228595 12 C -0.281836 13 H 0.221175 14 C -0.432013 15 H 0.280207 16 H 0.209901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058090 4 C -0.060716 6 C 0.002619 9 C 0.002572 12 C -0.060660 14 C 0.058095 Electronic spatial extent (au): = 547.8807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0485 Z= 0.0001 Tot= 0.0485 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0883 YY= -37.2579 ZZ= -40.2716 XY= 0.0009 XZ= 2.6051 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2157 YY= 1.6147 ZZ= -1.3990 XY= 0.0009 XZ= 2.6051 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -0.0092 ZZZ= 0.0008 XYY= -0.0007 XXY= -1.9078 XXZ= -0.0013 XZZ= -0.0009 YZZ= 0.2957 YYZ= -0.0002 XYZ= 1.0999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.0544 YYYY= -273.0398 ZZZZ= -123.4864 XXXY= 0.0032 XXXZ= 15.8271 YYYX= 0.0015 YYYZ= 0.0012 ZZZX= 5.7625 ZZZY= -0.0016 XXYY= -97.3607 XXZZ= -83.0901 YYZZ= -67.5808 XXYZ= -0.0005 YYXZ= -4.0338 ZZXY= 0.0010 N-N= 2.357571512900D+02 E-N=-1.010034708412D+03 KE= 2.315171782170D+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 0.052903824 -0.053861172 -0.014244389 2 1 0.027563034 -0.010600573 0.021653896 3 1 0.000624694 0.000975705 0.004129173 4 6 -0.018108960 -0.018611584 0.043121289 5 1 0.002419448 0.001052621 -0.004248597 6 6 0.005094241 -0.002934904 0.027006726 7 1 0.001146225 0.005938108 -0.010095206 8 1 0.005144469 -0.008029137 -0.006334134 9 6 0.001137404 0.027618319 -0.000043122 10 1 -0.002223238 -0.010195349 0.005444145 11 1 -0.008196563 -0.004063649 -0.006879633 12 6 0.023486658 0.039797661 -0.019911518 13 1 -0.003086250 -0.003692497 0.001365527 14 6 -0.065436257 0.004219650 -0.040019608 15 1 -0.023103083 0.028360912 -0.002280683 16 1 0.000634355 0.004025890 0.001336135 ------------------------------------------------------------------- Cartesian Forces: Max 0.065436257 RMS 0.021266137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.190060098 RMS 0.060695153 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 0.01215 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=-4.26866599D-01 EMin= 2.36824035D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.31749867 RMS(Int)= 0.01501888 Iteration 2 RMS(Cart)= 0.03104823 RMS(Int)= 0.00102046 Iteration 3 RMS(Cart)= 0.00053033 RMS(Int)= 0.00099913 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00099913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.02487 0.00000 -0.01346 -0.01346 2.00855 R2 2.02201 0.00381 0.00000 0.00206 0.00206 2.02407 R3 2.56096 -0.03617 0.00000 -0.01619 -0.01619 2.54477 R4 2.02201 0.00288 0.00000 0.00156 0.00156 2.02357 R5 2.91018 0.05912 0.00000 0.03591 0.03591 2.94608 R6 2.02201 0.01128 0.00000 0.00610 0.00610 2.02811 R7 2.02201 0.01106 0.00000 0.00599 0.00599 2.02799 R8 2.91018 0.04596 0.00000 0.02791 0.02791 2.93809 R9 2.02201 0.01128 0.00000 0.00610 0.00610 2.02811 R10 2.02201 0.01106 0.00000 0.00599 0.00599 2.02799 R11 2.91018 0.05915 0.00000 0.03593 0.03593 2.94611 R12 2.02201 0.00288 0.00000 0.00156 0.00156 2.02357 R13 2.56096 -0.03617 0.00000 -0.01619 -0.01619 2.54477 R14 2.02201 -0.02489 0.00000 -0.01347 -0.01347 2.00853 R15 2.02201 0.00381 0.00000 0.00206 0.00206 2.02407 A1 2.09440 -0.01543 0.00000 -0.01137 -0.01140 2.08300 A2 2.09440 0.02688 0.00000 0.01981 0.01978 2.11418 A3 2.09440 -0.01145 0.00000 -0.00844 -0.00847 2.08593 A4 2.09440 -0.06940 0.00000 -0.04616 -0.04627 2.04812 A5 2.09440 0.14608 0.00000 0.09767 0.09756 2.19195 A6 2.09440 -0.07668 0.00000 -0.05152 -0.05163 2.04276 A7 1.91063 0.00542 0.00000 0.01455 0.01445 1.92509 A8 1.91063 -0.11832 0.00000 -0.08836 -0.08790 1.82274 A9 1.91063 0.19000 0.00000 0.12868 0.12879 2.03942 A10 1.91063 0.02334 0.00000 0.01029 0.00922 1.91986 A11 1.91063 -0.07887 0.00000 -0.05261 -0.05501 1.85562 A12 1.91063 -0.02158 0.00000 -0.01254 -0.01041 1.90023 A13 1.91063 -0.07889 0.00000 -0.05263 -0.05502 1.85561 A14 1.91063 -0.02159 0.00000 -0.01255 -0.01041 1.90022 A15 1.91063 0.19006 0.00000 0.12872 0.12883 2.03946 A16 1.91063 0.02334 0.00000 0.01029 0.00923 1.91986 A17 1.91063 0.00541 0.00000 0.01454 0.01444 1.92508 A18 1.91063 -0.11833 0.00000 -0.08837 -0.08791 1.82272 A19 2.09440 -0.07673 0.00000 -0.05155 -0.05167 2.04273 A20 2.09440 0.14619 0.00000 0.09774 0.09762 2.19202 A21 2.09440 -0.06945 0.00000 -0.04619 -0.04630 2.04809 A22 2.09440 0.02690 0.00000 0.01982 0.01980 2.11419 A23 2.09440 -0.01147 0.00000 -0.00845 -0.00848 2.08592 A24 2.09440 -0.01543 0.00000 -0.01137 -0.01140 2.08299 D1 -3.14159 0.02957 0.00000 0.02866 0.02868 -3.11291 D2 0.00000 -0.00002 0.00000 -0.00049 -0.00051 -0.00051 D3 0.00000 0.01471 0.00000 0.01449 0.01452 0.01452 D4 -3.14159 -0.01488 0.00000 -0.01465 -0.01468 3.12692 D5 1.96524 0.06669 0.00000 0.06412 0.06519 2.03043 D6 -2.22355 0.02614 0.00000 0.03152 0.03289 -2.19066 D7 -0.12915 0.04361 0.00000 0.04085 0.03835 -0.09080 D8 -1.17635 0.03710 0.00000 0.03497 0.03608 -1.14027 D9 0.91804 -0.00345 0.00000 0.00237 0.00377 0.92182 D10 3.01244 0.01402 0.00000 0.01170 0.00924 3.02168 D11 -1.04720 0.04921 0.00000 0.04988 0.04978 -0.99742 D12 3.14159 0.08215 0.00000 0.07719 0.07646 -3.06513 D13 1.04720 0.12391 0.00000 0.11429 0.11262 1.15981 D14 3.14159 -0.02549 0.00000 -0.01452 -0.01305 3.12854 D15 1.04720 0.00745 0.00000 0.01279 0.01363 1.06082 D16 -1.04720 0.04921 0.00000 0.04989 0.04978 -0.99742 D17 1.04720 0.00744 0.00000 0.01278 0.01362 1.06081 D18 -1.04720 0.04038 0.00000 0.04009 0.04030 -1.00690 D19 3.14159 0.08214 0.00000 0.07718 0.07645 -3.06514 D20 3.01209 0.01403 0.00000 0.01171 0.00925 3.02133 D21 -0.12950 0.04362 0.00000 0.04085 0.03836 -0.09114 D22 -1.17670 0.03711 0.00000 0.03498 0.03609 -1.14061 D23 1.96489 0.06670 0.00000 0.06413 0.06520 2.03009 D24 0.91769 -0.00345 0.00000 0.00237 0.00377 0.92147 D25 -2.22390 0.02614 0.00000 0.03151 0.03289 -2.19101 D26 0.00000 -0.00001 0.00000 -0.00048 -0.00050 -0.00050 D27 3.14159 -0.01488 0.00000 -0.01465 -0.01468 3.12691 D28 3.14159 0.02958 0.00000 0.02867 0.02869 -3.11290 D29 0.00000 0.01471 0.00000 0.01449 0.01452 0.01452 Item Value Threshold Converged? Maximum Force 0.190060 0.000450 NO RMS Force 0.060695 0.000300 NO Maximum Displacement 1.032319 0.001800 NO RMS Displacement 0.328532 0.001200 NO Predicted change in Energy=-1.744491D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517039 3.271923 1.256553 2 1 0 -2.534581 3.362538 1.549993 3 1 0 -0.746565 3.385003 1.991957 4 6 0 -1.181784 3.001720 -0.019382 5 1 0 -0.139743 2.896832 -0.242573 6 6 0 -2.183220 2.791648 -1.195596 7 1 0 -2.054104 3.557894 -1.935879 8 1 0 -1.917347 1.836332 -1.605927 9 6 0 -3.695944 2.781472 -0.836601 10 1 0 -3.827305 2.006275 -0.106096 11 1 0 -4.260859 2.552923 -1.719961 12 6 0 -4.306246 4.120013 -0.320503 13 1 0 -5.367474 4.149142 -0.180457 14 6 0 -3.617579 5.249099 -0.066886 15 1 0 -2.565487 5.295131 -0.210686 16 1 0 -4.139505 6.120340 0.273365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062878 0.000000 3 H 1.071091 1.841966 0.000000 4 C 1.346632 2.103138 2.093277 0.000000 5 H 2.070029 3.027445 2.366362 1.070825 0.000000 6 C 2.586020 2.826239 3.546342 1.559001 2.257236 7 H 3.249899 3.524248 4.143362 2.177896 2.639899 8 H 3.227222 3.559510 4.088262 2.101501 2.478562 9 C 3.060958 2.717027 4.130839 2.652802 3.607318 10 H 2.965806 2.500643 3.974127 2.827935 3.796029 11 H 4.111587 3.785249 5.178896 3.545997 4.391418 12 C 3.314520 2.685391 4.308021 3.332195 4.343041 13 H 4.202423 3.411523 5.162954 4.343101 5.375994 14 C 3.173797 2.710405 3.994548 3.314524 4.202306 15 H 2.710241 2.614548 3.436380 2.685324 3.411318 16 H 3.994680 3.436718 4.684834 4.308086 5.162877 6 7 8 9 10 6 C 0.000000 7 H 1.073230 0.000000 8 H 1.073168 1.758223 0.000000 9 C 1.554771 2.122941 2.156051 0.000000 10 H 2.122931 2.983265 2.434402 1.073230 0.000000 11 H 2.156046 2.434411 2.453275 1.073168 1.758224 12 C 2.652845 2.827996 3.546034 1.559013 2.177899 13 H 3.607322 3.795985 4.391404 2.257224 2.639987 14 C 3.061117 2.966103 4.111742 2.586076 3.249836 15 H 2.717278 2.501159 3.785508 2.826338 3.524159 16 H 4.130991 3.974391 5.179040 3.546380 4.143307 11 12 13 14 15 11 H 0.000000 12 C 2.101503 0.000000 13 H 2.478424 1.070824 0.000000 14 C 3.227357 1.346633 2.070009 0.000000 15 H 3.559761 2.103141 3.027430 1.062871 0.000000 16 H 4.088342 2.093272 2.366322 1.071092 1.841958 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484104 -1.095268 0.561768 2 1 0 -0.609334 -1.197908 1.156706 3 1 0 -2.255731 -1.834895 0.630909 4 6 0 -1.645024 -0.043866 -0.264111 5 1 0 -2.561374 0.013062 -0.815226 6 6 0 -0.626249 1.119725 -0.460675 7 1 0 -0.258808 1.126530 -1.469021 8 1 0 -1.196264 2.009147 -0.271727 9 6 0 0.626117 1.119729 0.460678 10 1 0 0.258661 1.126368 1.469021 11 1 0 1.196033 2.009238 0.271846 12 6 0 1.645054 -0.043719 0.264008 13 1 0 2.561511 0.013461 0.814918 14 6 0 1.484201 -1.095277 -0.561687 15 1 0 0.609351 -1.198204 -1.156445 16 1 0 2.255986 -1.834737 -0.630870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9083194 2.8368392 2.1617078 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 222.9486159011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998014 0.000001 0.062986 -0.000061 Ang= 7.22 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=4723852. 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) = -231.677554211 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0027 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 0.015253777 -0.014561045 -0.040589683 2 1 -0.003028327 0.002756964 0.005021164 3 1 -0.001341411 0.000063307 0.003788642 4 6 -0.028690471 0.008739429 0.028270337 5 1 0.002110296 -0.000011241 -0.007308276 6 6 0.003460501 0.010897580 0.024777553 7 1 0.009407866 0.003700719 -0.007375866 8 1 -0.002134855 -0.006238132 -0.010324920 9 6 0.005229812 0.023514426 0.012820730 10 1 -0.009853704 -0.005458379 0.005455596 11 1 -0.001905899 -0.009758703 -0.007155140 12 6 0.035933257 0.019943021 0.003088087 13 1 -0.003781606 -0.006601919 0.000082018 14 6 -0.027570510 -0.034211049 -0.012722210 15 1 0.004705726 0.003865996 0.002218268 16 1 0.002205548 0.003359025 -0.000046300 ------------------------------------------------------------------- Cartesian Forces: Max 0.040589683 RMS 0.014373416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035178570 RMS 0.008140691 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= -6.95D-02 DEPred=-1.74D-01 R= 3.99D-01 Trust test= 3.99D-01 RLast= 3.74D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00296 0.01219 0.01261 Eigenvalues --- 0.02681 0.02682 0.02682 0.02696 0.03634 Eigenvalues --- 0.03983 0.05297 0.05398 0.09761 0.09767 Eigenvalues --- 0.13130 0.13827 0.15980 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16076 0.22001 0.22046 Eigenvalues --- 0.22156 0.27978 0.28511 0.28519 0.37073 Eigenvalues --- 0.37154 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53096 Eigenvalues --- 0.53930 1.34772 RFO step: Lambda=-2.41332756D-02 EMin= 2.36822302D-03 Quartic linear search produced a step of 0.13019. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.16960889 RMS(Int)= 0.00835837 Iteration 2 RMS(Cart)= 0.01552474 RMS(Int)= 0.00060417 Iteration 3 RMS(Cart)= 0.00012103 RMS(Int)= 0.00060085 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00060085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00855 0.00452 -0.00175 0.02336 0.02161 2.03015 R2 2.02407 0.00164 0.00027 0.00302 0.00329 2.02736 R3 2.54477 -0.03518 -0.00211 -0.05686 -0.05896 2.48580 R4 2.02357 0.00358 0.00020 0.00888 0.00908 2.03265 R5 2.94608 -0.01865 0.00467 -0.09509 -0.09042 2.85567 R6 2.02811 0.00886 0.00079 0.02023 0.02102 2.04914 R7 2.02799 0.00897 0.00078 0.02063 0.02141 2.04941 R8 2.93809 -0.00393 0.00363 -0.03566 -0.03203 2.90607 R9 2.02811 0.00886 0.00079 0.02023 0.02103 2.04914 R10 2.02799 0.00897 0.00078 0.02063 0.02141 2.04940 R11 2.94611 -0.01866 0.00468 -0.09513 -0.09046 2.85565 R12 2.02357 0.00358 0.00020 0.00888 0.00909 2.03265 R13 2.54477 -0.03518 -0.00211 -0.05686 -0.05897 2.48580 R14 2.00853 0.00453 -0.00175 0.02338 0.02163 2.03016 R15 2.02407 0.00164 0.00027 0.00302 0.00329 2.02736 A1 2.08300 -0.00534 -0.00148 -0.02432 -0.02587 2.05713 A2 2.11418 0.00341 0.00258 0.00675 0.00927 2.12344 A3 2.08593 0.00194 -0.00110 0.01784 0.01667 2.10260 A4 2.04812 0.00190 -0.00602 0.05261 0.04618 2.09430 A5 2.19195 0.00932 0.01270 -0.03021 -0.01786 2.17409 A6 2.04276 -0.01126 -0.00672 -0.02348 -0.03050 2.01226 A7 1.92509 -0.00276 0.00188 -0.00309 -0.00030 1.92478 A8 1.82274 0.00167 -0.01144 0.06023 0.04764 1.87038 A9 2.03942 0.00191 0.01677 -0.07690 -0.05992 1.97951 A10 1.91986 -0.00311 0.00120 -0.05693 -0.05510 1.86476 A11 1.85562 0.00569 -0.00716 0.10119 0.09448 1.95011 A12 1.90023 -0.00403 -0.00135 -0.03178 -0.03231 1.86792 A13 1.85561 0.00570 -0.00716 0.10122 0.09452 1.95013 A14 1.90022 -0.00403 -0.00136 -0.03176 -0.03229 1.86793 A15 2.03946 0.00190 0.01677 -0.07698 -0.05999 1.97947 A16 1.91986 -0.00311 0.00120 -0.05694 -0.05511 1.86475 A17 1.92508 -0.00276 0.00188 -0.00306 -0.00028 1.92480 A18 1.82272 0.00167 -0.01144 0.06024 0.04765 1.87038 A19 2.04273 -0.01125 -0.00673 -0.02344 -0.03047 2.01226 A20 2.19202 0.00931 0.01271 -0.03031 -0.01795 2.17407 A21 2.04809 0.00191 -0.00603 0.05266 0.04623 2.09432 A22 2.11419 0.00341 0.00258 0.00673 0.00925 2.12344 A23 2.08592 0.00194 -0.00110 0.01784 0.01668 2.10259 A24 2.08299 -0.00534 -0.00148 -0.02431 -0.02585 2.05714 D1 -3.11291 -0.00056 0.00373 -0.01279 -0.00846 -3.12137 D2 -0.00051 -0.00227 -0.00007 -0.05876 -0.05942 -0.05993 D3 0.01452 0.00023 0.00189 0.00942 0.01190 0.02642 D4 3.12692 -0.00147 -0.00191 -0.03656 -0.03906 3.08786 D5 2.03043 0.00602 0.00849 0.13329 0.14157 2.17200 D6 -2.19066 0.00195 0.00428 0.09854 0.10303 -2.08763 D7 -0.09080 -0.00080 0.00499 0.05692 0.06065 -0.03015 D8 -1.14027 0.00452 0.00470 0.08858 0.09391 -1.04636 D9 0.92182 0.00045 0.00049 0.05383 0.05537 0.97719 D10 3.02168 -0.00230 0.00120 0.01221 0.01299 3.03467 D11 -0.99742 0.00217 0.00648 0.13034 0.13612 -0.86130 D12 -3.06513 0.00480 0.00995 0.15840 0.16822 -2.89692 D13 1.15981 0.00442 0.01466 0.15458 0.16756 1.32738 D14 3.12854 -0.00008 -0.00170 0.10611 0.10468 -3.04996 D15 1.06082 0.00255 0.00177 0.13417 0.13678 1.19760 D16 -0.99742 0.00217 0.00648 0.13035 0.13613 -0.86129 D17 1.06081 0.00255 0.00177 0.13418 0.13679 1.19761 D18 -1.00690 0.00518 0.00525 0.16223 0.16889 -0.83801 D19 -3.06514 0.00480 0.00995 0.15842 0.16824 -2.89690 D20 3.02133 -0.00230 0.00120 0.01224 0.01302 3.03435 D21 -0.09114 -0.00080 0.00499 0.05693 0.06065 -0.03049 D22 -1.14061 0.00452 0.00470 0.08861 0.09395 -1.04667 D23 2.03009 0.00602 0.00849 0.13330 0.14158 2.17168 D24 0.92147 0.00045 0.00049 0.05388 0.05542 0.97688 D25 -2.19101 0.00195 0.00428 0.09856 0.10305 -2.08796 D26 -0.00050 -0.00226 -0.00007 -0.05874 -0.05940 -0.05990 D27 3.12691 -0.00147 -0.00191 -0.03653 -0.03904 3.08788 D28 -3.11290 -0.00056 0.00374 -0.01279 -0.00846 -3.12136 D29 0.01452 0.00023 0.00189 0.00942 0.01190 0.02642 Item Value Threshold Converged? Maximum Force 0.035179 0.000450 NO RMS Force 0.008141 0.000300 NO Maximum Displacement 0.488125 0.001800 NO RMS Displacement 0.166048 0.001200 NO Predicted change in Energy=-1.000363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572070 3.108488 1.261215 2 1 0 -2.603922 3.112630 1.560227 3 1 0 -0.826664 3.156791 2.031282 4 6 0 -1.220310 3.053280 -0.005107 5 1 0 -0.178916 3.031786 -0.273472 6 6 0 -2.187209 2.916316 -1.158336 7 1 0 -2.043508 3.724118 -1.867302 8 1 0 -1.939598 1.996096 -1.676044 9 6 0 -3.655267 2.802367 -0.714799 10 1 0 -3.783482 2.055969 0.061267 11 1 0 -4.221296 2.461808 -1.574896 12 6 0 -4.254956 4.119270 -0.279253 13 1 0 -5.307993 4.095015 -0.061280 14 6 0 -3.601015 5.259900 -0.238316 15 1 0 -2.553362 5.317916 -0.468991 16 1 0 -4.105212 6.166532 0.035126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074311 0.000000 3 H 1.072831 1.839154 0.000000 4 C 1.315430 2.090018 2.076669 0.000000 5 H 2.074133 3.041323 2.397310 1.075631 0.000000 6 C 2.503908 2.757313 3.476000 1.511155 2.197626 7 H 3.223178 3.526462 4.123291 2.143700 2.548788 8 H 3.162275 3.487324 4.041052 2.104054 2.477875 9 C 2.887569 2.525338 3.958229 2.548653 3.511754 10 H 2.727273 2.180545 3.719616 2.751161 3.749289 11 H 3.934478 3.587264 5.001105 3.438021 4.284788 12 C 3.254628 2.668881 4.244777 3.228091 4.218621 13 H 4.084036 3.302479 5.034023 4.218711 5.242415 14 C 3.315688 2.973167 4.155860 3.254431 4.083686 15 H 2.972897 2.997260 3.728714 2.668481 3.301910 16 H 4.155928 3.729091 4.877710 4.244599 5.033653 6 7 8 9 10 6 C 0.000000 7 H 1.084356 0.000000 8 H 1.084499 1.741677 0.000000 9 C 1.537824 2.185327 2.125461 0.000000 10 H 2.185341 3.087007 2.534116 1.084356 0.000000 11 H 2.125466 2.534105 2.330936 1.084498 1.741671 12 C 2.548620 2.751099 3.437990 1.511145 2.143700 13 H 3.511716 3.749152 4.284741 2.197619 2.548894 14 C 2.887502 2.727279 3.934436 2.503886 3.223076 15 H 2.525262 2.180692 3.587224 2.757282 3.526282 16 H 3.958154 3.719575 5.001052 3.475981 4.123217 11 12 13 14 15 11 H 0.000000 12 C 2.104044 0.000000 13 H 2.477763 1.075633 0.000000 14 C 3.162359 1.315428 2.074143 0.000000 15 H 3.487461 2.090019 3.041333 1.074316 0.000000 16 H 4.041117 2.076665 2.397323 1.072831 1.839163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541792 -0.973354 0.609659 2 1 0 -0.728439 -1.020151 1.309953 3 1 0 -2.332930 -1.690798 0.711347 4 6 0 -1.575508 -0.074806 -0.350461 5 1 0 -2.412191 -0.040353 -1.025560 6 6 0 -0.548421 1.017517 -0.538905 7 1 0 -0.129634 0.971376 -1.538063 8 1 0 -1.070578 1.964798 -0.460484 9 6 0 0.548541 1.017513 0.538859 10 1 0 0.129772 0.971390 1.538026 11 1 0 1.070723 1.964778 0.460432 12 6 0 1.575585 -0.074832 0.350383 13 1 0 2.412435 -0.040236 1.025269 14 6 0 1.541606 -0.973580 -0.609539 15 1 0 0.728069 -1.020502 -1.309618 16 1 0 2.332710 -1.691054 -0.711279 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2704046 2.7986343 2.3480352 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 227.1384490623 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= 7.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.000014 0.021144 0.000041 Ang= 2.42 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=4724027. 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) = -231.684265005 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0014 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 0.004556715 -0.000860209 0.000500542 2 1 0.004995037 0.001341131 0.002551990 3 1 -0.001616377 0.000272280 0.002303476 4 6 -0.000206774 -0.004634518 0.000702704 5 1 0.000746269 0.002506748 0.000353859 6 6 0.001815347 -0.011331592 0.007155999 7 1 -0.003233015 -0.000159042 -0.000141479 8 1 0.002491851 -0.000969194 -0.002980183 9 6 -0.002496023 0.008626223 -0.010111023 10 1 0.002979969 -0.000841902 -0.000952431 11 1 -0.003294110 -0.002217252 -0.000502541 12 6 -0.000669908 0.001163497 -0.004489309 13 1 -0.000055888 0.000224267 0.002630660 14 6 -0.004367958 0.001607164 0.000307701 15 1 -0.003794839 0.003435179 0.002667701 16 1 0.002149703 0.001837221 0.000002333 ------------------------------------------------------------------- Cartesian Forces: Max 0.011331592 RMS 0.003543829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021703416 RMS 0.006213618 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.71D-03 DEPred=-1.00D-02 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 5.0454D-01 1.8391D+00 Trust test= 6.71D-01 RLast= 6.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00548 0.01275 0.01509 Eigenvalues --- 0.02619 0.02681 0.02681 0.02687 0.03763 Eigenvalues --- 0.04836 0.05324 0.05672 0.09376 0.09431 Eigenvalues --- 0.11557 0.12904 0.14986 0.15971 0.16000 Eigenvalues --- 0.16000 0.16066 0.16195 0.20951 0.21970 Eigenvalues --- 0.22007 0.24541 0.28504 0.28519 0.35261 Eigenvalues --- 0.37073 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37292 0.46287 Eigenvalues --- 0.53930 1.37797 RFO step: Lambda=-1.22592392D-02 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.23628. Iteration 1 RMS(Cart)= 0.25121049 RMS(Int)= 0.02604718 Iteration 2 RMS(Cart)= 0.07529177 RMS(Int)= 0.00176850 Iteration 3 RMS(Cart)= 0.00281348 RMS(Int)= 0.00068812 Iteration 4 RMS(Cart)= 0.00000533 RMS(Int)= 0.00068811 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03015 -0.00408 -0.00511 0.00374 -0.00136 2.02879 R2 2.02736 0.00054 -0.00078 0.00734 0.00657 2.03392 R3 2.48580 0.00307 0.01393 -0.08604 -0.07211 2.41370 R4 2.03265 0.00058 -0.00215 0.01402 0.01188 2.04453 R5 2.85567 0.01019 0.02136 -0.04714 -0.02577 2.82989 R6 2.04914 -0.00045 -0.00497 0.03114 0.02617 2.07530 R7 2.04941 0.00281 -0.00506 0.03857 0.03351 2.08291 R8 2.90607 0.00508 0.00757 0.00210 0.00967 2.91573 R9 2.04914 -0.00045 -0.00497 0.03114 0.02617 2.07531 R10 2.04940 0.00281 -0.00506 0.03856 0.03350 2.08291 R11 2.85565 0.01020 0.02137 -0.04714 -0.02576 2.82989 R12 2.03265 0.00058 -0.00215 0.01402 0.01188 2.04453 R13 2.48580 0.00307 0.01393 -0.08604 -0.07210 2.41370 R14 2.03016 -0.00409 -0.00511 0.00375 -0.00137 2.02880 R15 2.02736 0.00054 -0.00078 0.00734 0.00657 2.03392 A1 2.05713 -0.00451 0.00611 -0.06145 -0.05572 2.00141 A2 2.12344 0.00341 -0.00219 0.04225 0.03968 2.16313 A3 2.10260 0.00110 -0.00394 0.01889 0.01457 2.11717 A4 2.09430 -0.00877 -0.01091 -0.01490 -0.02652 2.06778 A5 2.17409 0.01617 0.00422 0.12391 0.12741 2.30150 A6 2.01226 -0.00729 0.00721 -0.10486 -0.09837 1.91389 A7 1.92478 -0.00424 0.00007 -0.03299 -0.03426 1.89052 A8 1.87038 -0.00781 -0.01126 -0.01116 -0.02308 1.84730 A9 1.97951 0.02169 0.01416 0.11705 0.13029 2.10979 A10 1.86476 0.00224 0.01302 -0.05088 -0.03964 1.82512 A11 1.95011 -0.01053 -0.02232 -0.00215 -0.02557 1.92454 A12 1.86792 -0.00228 0.00763 -0.03053 -0.02392 1.84400 A13 1.95013 -0.01054 -0.02233 -0.00213 -0.02557 1.92456 A14 1.86793 -0.00228 0.00763 -0.03054 -0.02393 1.84400 A15 1.97947 0.02170 0.01417 0.11704 0.13029 2.10976 A16 1.86475 0.00224 0.01302 -0.05088 -0.03965 1.82510 A17 1.92480 -0.00424 0.00007 -0.03298 -0.03427 1.89053 A18 1.87038 -0.00781 -0.01126 -0.01115 -0.02307 1.84731 A19 2.01226 -0.00730 0.00720 -0.10485 -0.09837 1.91389 A20 2.17407 0.01618 0.00424 0.12390 0.12742 2.30149 A21 2.09432 -0.00878 -0.01092 -0.01489 -0.02653 2.06779 A22 2.12344 0.00341 -0.00219 0.04225 0.03968 2.16312 A23 2.10259 0.00110 -0.00394 0.01889 0.01457 2.11716 A24 2.05714 -0.00451 0.00611 -0.06145 -0.05572 2.00142 D1 -3.12137 -0.00161 0.00200 -0.10133 -0.10013 3.06168 D2 -0.05993 -0.00040 0.01404 -0.04061 -0.02574 -0.08568 D3 0.02642 -0.00046 -0.00281 -0.04106 -0.04470 -0.01828 D4 3.08786 0.00076 0.00923 0.01965 0.02969 3.11754 D5 2.17200 0.00101 -0.03345 -0.05546 -0.08869 2.08331 D6 -2.08763 -0.00293 -0.02435 -0.13940 -0.16305 -2.25068 D7 -0.03015 0.00171 -0.01433 -0.11664 -0.13015 -0.16030 D8 -1.04636 0.00205 -0.02219 0.00583 -0.01730 -1.06366 D9 0.97719 -0.00189 -0.01308 -0.07811 -0.09166 0.88553 D10 3.03467 0.00275 -0.00307 -0.05534 -0.05876 2.97591 D11 -0.86130 -0.00103 -0.03216 -0.11643 -0.14830 -1.00960 D12 -2.89692 0.00336 -0.03975 -0.03563 -0.07543 -2.97234 D13 1.32738 0.00195 -0.03959 -0.06944 -0.10853 1.21885 D14 -3.04996 -0.00401 -0.02473 -0.16342 -0.18807 3.04516 D15 1.19760 0.00037 -0.03232 -0.08262 -0.11519 1.08241 D16 -0.86129 -0.00103 -0.03216 -0.11643 -0.14829 -1.00958 D17 1.19761 0.00037 -0.03232 -0.08263 -0.11520 1.08241 D18 -0.83801 0.00475 -0.03991 -0.00183 -0.04233 -0.88034 D19 -2.89690 0.00335 -0.03975 -0.03563 -0.07543 -2.97233 D20 3.03435 0.00276 -0.00308 -0.05530 -0.05872 2.97564 D21 -0.03049 0.00171 -0.01433 -0.11660 -0.13011 -0.16061 D22 -1.04667 0.00205 -0.02220 0.00589 -0.01725 -1.06392 D23 2.17168 0.00101 -0.03345 -0.05542 -0.08865 2.08303 D24 0.97688 -0.00189 -0.01309 -0.07806 -0.09161 0.88527 D25 -2.08796 -0.00293 -0.02435 -0.13936 -0.16301 -2.25097 D26 -0.05990 -0.00040 0.01403 -0.04061 -0.02575 -0.08565 D27 3.08788 0.00076 0.00922 0.01967 0.02970 3.11758 D28 -3.12136 -0.00161 0.00200 -0.10134 -0.10015 3.06167 D29 0.02642 -0.00046 -0.00281 -0.04106 -0.04469 -0.01828 Item Value Threshold Converged? Maximum Force 0.021703 0.000450 NO RMS Force 0.006214 0.000300 NO Maximum Displacement 0.981618 0.001800 NO RMS Displacement 0.303861 0.001200 NO Predicted change in Energy=-9.155712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320443 3.218078 1.255531 2 1 0 -2.244885 3.550988 1.688170 3 1 0 -0.481877 3.220957 1.930241 4 6 0 -1.181941 2.900804 0.026068 5 1 0 -0.193116 2.648654 -0.333362 6 6 0 -2.168519 2.791795 -1.095242 7 1 0 -1.878196 3.502270 -1.880729 8 1 0 -2.004449 1.798937 -1.544936 9 6 0 -3.685311 2.881870 -0.827113 10 1 0 -3.992351 2.105314 -0.113852 11 1 0 -4.172153 2.596787 -1.774011 12 6 0 -4.317595 4.175478 -0.415609 13 1 0 -5.394833 4.077706 -0.438967 14 6 0 -3.815331 5.298168 -0.071046 15 1 0 -2.762885 5.471944 0.050459 16 1 0 -4.440895 6.138533 0.175716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073591 0.000000 3 H 1.076306 1.809893 0.000000 4 C 1.277273 2.077300 2.053890 0.000000 5 H 2.029703 3.018369 2.352618 1.081917 0.000000 6 C 2.535170 2.886103 3.490342 1.497516 2.122067 7 H 3.198121 3.588018 4.068456 2.117169 2.441823 8 H 3.213167 3.685169 4.051816 2.087745 2.338986 9 C 3.169075 2.974759 4.240278 2.644831 3.534629 10 H 3.201959 2.896704 4.212647 2.924172 3.844163 11 H 4.206706 4.075729 5.265853 3.503438 4.232127 12 C 3.562617 3.018609 4.596395 3.413531 4.398782 13 H 4.495658 3.837228 5.521259 4.398842 5.395480 14 C 3.508710 2.934924 4.408159 3.562517 4.495462 15 H 2.934749 2.576915 3.715308 3.018400 3.836925 16 H 4.408206 3.715558 5.221535 4.596310 5.521054 6 7 8 9 10 6 C 0.000000 7 H 1.098204 0.000000 8 H 1.102230 1.740701 0.000000 9 C 1.542940 2.181895 2.124456 0.000000 10 H 2.181913 3.089173 2.468527 1.098205 0.000000 11 H 2.124454 2.468507 2.321203 1.102227 1.740691 12 C 2.644808 2.924116 3.503423 1.497511 2.117172 13 H 3.534596 3.844027 4.232099 2.122062 2.441922 14 C 3.169049 3.201983 4.206693 2.535160 3.198044 15 H 2.974744 2.896856 4.075720 2.886084 3.587865 16 H 4.240245 4.212632 5.265834 3.490333 4.068402 11 12 13 14 15 11 H 0.000000 12 C 2.087744 0.000000 13 H 2.338891 1.081918 0.000000 14 C 3.213234 1.277273 2.029710 0.000000 15 H 3.685275 2.077298 3.018375 1.073594 0.000000 16 H 4.051866 2.053887 2.352624 1.076306 1.809903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694020 -1.083430 0.456339 2 1 0 -0.837352 -1.464251 0.979496 3 1 0 -2.563182 -1.716979 0.496430 4 6 0 -1.692201 -0.001415 -0.222385 5 1 0 -2.583629 0.261599 -0.776213 6 6 0 -0.646850 1.052435 -0.420358 7 1 0 -0.405134 1.102127 -1.490477 8 1 0 -1.142640 2.012609 -0.203175 9 6 0 0.646910 1.052405 0.420385 10 1 0 0.405220 1.102024 1.490515 11 1 0 1.142701 2.012592 0.203272 12 6 0 1.692241 -0.001439 0.222302 13 1 0 2.583778 0.261654 0.775918 14 6 0 1.693922 -1.083535 -0.456293 15 1 0 0.837139 -1.464418 -0.979222 16 1 0 2.563079 -1.717085 -0.496483 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3543591 2.5609303 1.9858064 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 222.6226646524 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= 7.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000021 -0.005841 -0.000013 Ang= -0.67 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=4723649. 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. DSYEVD-2 returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.676821727 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0009 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 -0.009369837 0.019256461 0.056910946 2 1 -0.002419965 -0.004355195 -0.001219435 3 1 -0.000519495 -0.000127897 -0.001439218 4 6 0.018508232 -0.015522156 -0.053016114 5 1 -0.000109927 -0.000688030 0.004003220 6 6 -0.004381433 -0.004172808 -0.013982554 7 1 -0.004770382 -0.001831485 0.006065915 8 1 -0.001047267 0.007974827 0.003136782 9 6 -0.000216867 -0.014039845 -0.005916177 10 1 0.005575336 0.005013703 -0.002587476 11 1 0.003540158 0.001890740 0.007642890 12 6 -0.033900331 -0.045395994 -0.013577628 13 1 0.000929663 0.003930571 -0.000459407 14 6 0.027063071 0.050783741 0.019650795 15 1 0.001008537 -0.001222477 -0.004878126 16 1 0.000110507 -0.001494156 -0.000334413 ------------------------------------------------------------------- Cartesian Forces: Max 0.056910946 RMS 0.017685403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057226786 RMS 0.011114436 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 4 3 DE= 7.44D-03 DEPred=-9.16D-03 R=-8.13D-01 Trust test=-8.13D-01 RLast= 6.38D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00797 0.01297 0.01946 Eigenvalues --- 0.02681 0.02689 0.02692 0.02869 0.03025 Eigenvalues --- 0.04969 0.05132 0.05608 0.10589 0.10595 Eigenvalues --- 0.13669 0.14711 0.15301 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16132 0.21631 0.22000 Eigenvalues --- 0.22032 0.26146 0.28519 0.28565 0.36412 Eigenvalues --- 0.37109 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.53930 Eigenvalues --- 0.63713 1.20318 RFO step: Lambda=-4.41274334D-03 EMin= 2.36824123D-03 Quartic linear search produced a step of -0.70463. Iteration 1 RMS(Cart)= 0.21426207 RMS(Int)= 0.01913777 Iteration 2 RMS(Cart)= 0.03162780 RMS(Int)= 0.00124493 Iteration 3 RMS(Cart)= 0.00060478 RMS(Int)= 0.00121227 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00121227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02879 0.00024 0.00096 -0.00482 -0.00387 2.02493 R2 2.03392 -0.00131 -0.00463 0.00026 -0.00437 2.02955 R3 2.41370 0.05723 0.05081 0.03139 0.08219 2.49589 R4 2.04453 -0.00127 -0.00837 0.00110 -0.00727 2.03726 R5 2.82989 0.00783 0.01816 0.02126 0.03942 2.86932 R6 2.07530 -0.00678 -0.01844 -0.00513 -0.02357 2.05174 R7 2.08291 -0.00862 -0.02361 0.00111 -0.02250 2.06041 R8 2.91573 -0.00415 -0.00681 0.00142 -0.00539 2.91034 R9 2.07531 -0.00678 -0.01844 -0.00513 -0.02357 2.05174 R10 2.08291 -0.00862 -0.02361 0.00111 -0.02250 2.06041 R11 2.82989 0.00783 0.01815 0.02129 0.03944 2.86933 R12 2.04453 -0.00127 -0.00837 0.00110 -0.00727 2.03726 R13 2.41370 0.05723 0.05081 0.03139 0.08220 2.49589 R14 2.02880 0.00024 0.00096 -0.00484 -0.00387 2.02492 R15 2.03392 -0.00131 -0.00463 0.00026 -0.00437 2.02955 A1 2.00141 0.00233 0.03926 -0.01710 0.02236 2.02377 A2 2.16313 -0.00287 -0.02796 0.00462 -0.02314 2.13998 A3 2.11717 0.00071 -0.01027 0.01172 0.00165 2.11882 A4 2.06778 0.00390 0.01869 -0.01301 0.00605 2.07383 A5 2.30150 -0.01500 -0.08978 0.01123 -0.07820 2.22330 A6 1.91389 0.01109 0.06931 0.00214 0.07178 1.98567 A7 1.89052 0.00705 0.02414 -0.03551 -0.01518 1.87534 A8 1.84730 0.00326 0.01626 0.04004 0.05833 1.90563 A9 2.10979 -0.01383 -0.09180 0.01957 -0.07341 2.03638 A10 1.82512 -0.00066 0.02793 0.00090 0.03031 1.85543 A11 1.92454 0.00029 0.01802 -0.04610 -0.03100 1.89354 A12 1.84400 0.00550 0.01685 0.02628 0.04546 1.88946 A13 1.92456 0.00028 0.01802 -0.04612 -0.03102 1.89354 A14 1.84400 0.00550 0.01686 0.02627 0.04545 1.88945 A15 2.10976 -0.01382 -0.09181 0.01960 -0.07338 2.03638 A16 1.82510 -0.00066 0.02794 0.00091 0.03032 1.85542 A17 1.89053 0.00705 0.02414 -0.03552 -0.01520 1.87533 A18 1.84731 0.00326 0.01626 0.04005 0.05834 1.90565 A19 1.91389 0.01109 0.06932 0.00215 0.07179 1.98568 A20 2.30149 -0.01499 -0.08978 0.01124 -0.07820 2.22330 A21 2.06779 0.00390 0.01869 -0.01303 0.00603 2.07383 A22 2.16312 -0.00287 -0.02796 0.00462 -0.02314 2.13998 A23 2.11716 0.00071 -0.01027 0.01173 0.00166 2.11882 A24 2.00142 0.00233 0.03926 -0.01711 0.02236 2.02378 D1 3.06168 0.00406 0.07056 -0.05778 0.01344 3.07512 D2 -0.08568 0.00330 0.01814 0.03342 0.05089 -0.03479 D3 -0.01828 0.00053 0.03150 -0.04136 -0.00920 -0.02748 D4 3.11754 -0.00023 -0.02092 0.04983 0.02825 -3.13739 D5 2.08331 -0.00156 0.06250 -0.04132 0.02147 2.10479 D6 -2.25068 0.00230 0.11489 -0.03702 0.07765 -2.17303 D7 -0.16030 0.00321 0.09171 0.04547 0.13570 -0.02460 D8 -1.06366 -0.00228 0.01219 0.04377 0.05719 -1.00648 D9 0.88553 0.00158 0.06458 0.04806 0.11336 0.99889 D10 2.97591 0.00249 0.04140 0.13055 0.17141 -3.13586 D11 -1.00960 0.00165 0.10450 0.00896 0.11345 -0.89615 D12 -2.97234 -0.00054 0.05315 0.01539 0.06962 -2.90272 D13 1.21885 -0.00038 0.07647 -0.07377 0.00484 1.22369 D14 3.04516 0.00369 0.13252 0.09168 0.22204 -3.01599 D15 1.08241 0.00149 0.08117 0.09811 0.17821 1.26062 D16 -1.00958 0.00165 0.10449 0.00895 0.11343 -0.89615 D17 1.08241 0.00149 0.08117 0.09810 0.17821 1.26062 D18 -0.88034 -0.00070 0.02982 0.10453 0.13438 -0.74596 D19 -2.97233 -0.00054 0.05315 0.01537 0.06960 -2.90273 D20 2.97564 0.00249 0.04137 0.13062 0.17146 -3.13609 D21 -0.16061 0.00321 0.09168 0.04555 0.13576 -0.02485 D22 -1.06392 -0.00228 0.01216 0.04383 0.05721 -1.00670 D23 2.08303 -0.00156 0.06247 -0.04124 0.02152 2.10454 D24 0.88527 0.00158 0.06455 0.04813 0.11339 0.99866 D25 -2.25097 0.00230 0.11486 -0.03695 0.07770 -2.17328 D26 -0.08565 0.00330 0.01814 0.03339 0.05087 -0.03478 D27 3.11758 -0.00023 -0.02093 0.04983 0.02823 -3.13737 D28 3.06167 0.00406 0.07057 -0.05779 0.01343 3.07511 D29 -0.01828 0.00053 0.03149 -0.04136 -0.00920 -0.02748 Item Value Threshold Converged? Maximum Force 0.057227 0.000450 NO RMS Force 0.011114 0.000300 NO Maximum Displacement 0.751733 0.001800 NO RMS Displacement 0.228794 0.001200 NO Predicted change in Energy=-2.861144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507160 3.143584 1.281447 2 1 0 -2.515847 3.211568 1.636606 3 1 0 -0.739032 3.250769 2.024384 4 6 0 -1.211540 2.981360 0.004450 5 1 0 -0.175439 2.982866 -0.293423 6 6 0 -2.180975 2.822539 -1.153324 7 1 0 -1.991514 3.633314 -1.850148 8 1 0 -1.952810 1.899945 -1.687705 9 6 0 -3.680863 2.819350 -0.803760 10 1 0 -3.848606 2.094584 -0.012942 11 1 0 -4.233154 2.458589 -1.671876 12 6 0 -4.276953 4.138714 -0.346112 13 1 0 -5.327049 4.082059 -0.108788 14 6 0 -3.649497 5.290023 -0.187307 15 1 0 -2.595726 5.400301 -0.347341 16 1 0 -4.168616 6.168722 0.147157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071545 0.000000 3 H 1.073994 1.819060 0.000000 4 C 1.320768 2.101939 2.091883 0.000000 5 H 2.068702 3.042174 2.400341 1.078070 0.000000 6 C 2.546607 2.836757 3.515737 1.518378 2.187992 7 H 3.206450 3.551091 4.089871 2.114932 2.478831 8 H 3.249786 3.617791 4.132503 2.140638 2.505152 9 C 3.029555 2.732487 4.103521 2.603269 3.546150 10 H 2.873711 2.396854 3.893188 2.782229 3.789442 11 H 4.077055 3.802916 5.147695 3.494784 4.317412 12 C 3.363182 2.809318 4.350239 3.295319 4.261594 13 H 4.171935 3.421551 5.127511 4.261664 5.270807 14 C 3.369576 2.988611 4.185802 3.363083 4.171728 15 H 2.988427 2.955161 3.700389 2.809093 3.421212 16 H 4.185860 3.700657 4.878573 4.350166 5.127305 6 7 8 9 10 6 C 0.000000 7 H 1.085733 0.000000 8 H 1.090322 1.741394 0.000000 9 C 1.540087 2.147409 2.147750 0.000000 10 H 2.147414 3.031800 2.537078 1.085733 0.000000 11 H 2.147742 2.537067 2.347830 1.090320 1.741390 12 C 2.603274 2.782227 3.494796 1.518383 2.114935 13 H 3.546157 3.789393 4.317418 2.188002 2.478919 14 C 3.029558 2.873783 4.077078 2.546610 3.206381 15 H 2.732487 2.397028 3.802947 2.836750 3.550958 16 H 4.103524 3.893237 5.147715 3.515742 4.089822 11 12 13 14 15 11 H 0.000000 12 C 2.140651 0.000000 13 H 2.505096 1.078069 0.000000 14 C 3.249864 1.320770 2.068701 0.000000 15 H 3.617904 2.101935 3.042170 1.071544 0.000000 16 H 4.132569 2.091885 2.400341 1.073994 1.819061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583521 -1.032868 0.575427 2 1 0 -0.770784 -1.166869 1.260781 3 1 0 -2.360092 -1.773613 0.616622 4 6 0 -1.619824 -0.045878 -0.301478 5 1 0 -2.436726 -0.004387 -1.003749 6 6 0 -0.600370 1.064765 -0.482194 7 1 0 -0.225360 1.000169 -1.499057 8 1 0 -1.102971 2.028998 -0.401896 9 6 0 0.600397 1.064752 0.482185 10 1 0 0.225393 1.000103 1.499048 11 1 0 1.102968 2.029003 0.401931 12 6 0 1.619874 -0.045868 0.301417 13 1 0 2.436896 -0.004272 1.003541 14 6 0 1.583452 -1.032964 -0.575367 15 1 0 0.770594 -1.167073 -1.260555 16 1 0 2.360037 -1.773691 -0.616609 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1147267 2.7271609 2.1874527 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 224.1042966705 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= 7.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000015 -0.003791 -0.000017 Ang= -0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000006 0.002131 -0.000004 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=4723853. 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) = -231.686620469 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0020 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 0.001120308 -0.000903157 -0.005575023 2 1 -0.000157958 -0.001713105 -0.000265275 3 1 0.000474101 -0.000158480 -0.000882055 4 6 -0.001176084 0.000195487 0.004513156 5 1 -0.000517144 -0.002327565 0.000631282 6 6 -0.000604919 0.005358062 -0.000681986 7 1 0.000325518 -0.000234393 -0.002680676 8 1 0.000994202 0.001765196 0.003023006 9 6 0.001601491 -0.001408398 0.004998775 10 1 -0.001015255 -0.002495327 -0.000302612 11 1 0.000194662 0.002947959 0.002126391 12 6 0.002259310 0.004082150 0.000162656 13 1 0.000121971 0.000760397 -0.002342381 14 6 -0.002623047 -0.005043832 -0.000923190 15 1 -0.000298434 -0.000095297 -0.001713147 16 1 -0.000698723 -0.000729696 -0.000088920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005575023 RMS 0.002191161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007163349 RMS 0.001991282 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 3 5 DE= -2.36D-03 DEPred=-2.86D-03 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 4.2426D-01 1.1445D+00 Trust test= 8.23D-01 RLast= 3.82D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00917 0.01268 0.02061 Eigenvalues --- 0.02681 0.02686 0.02687 0.02937 0.03513 Eigenvalues --- 0.05094 0.05213 0.07503 0.09869 0.09975 Eigenvalues --- 0.13204 0.14898 0.15782 0.15996 0.16000 Eigenvalues --- 0.16000 0.16044 0.16489 0.21624 0.22001 Eigenvalues --- 0.22015 0.26058 0.28519 0.28600 0.36415 Eigenvalues --- 0.37111 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37776 0.53930 Eigenvalues --- 0.63132 1.10074 RFO step: Lambda=-1.29506723D-03 EMin= 2.36824120D-03 Quartic linear search produced a step of -0.29836. Iteration 1 RMS(Cart)= 0.05731357 RMS(Int)= 0.00229225 Iteration 2 RMS(Cart)= 0.00276387 RMS(Int)= 0.00031447 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00031447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02493 -0.00005 0.00156 -0.00067 0.00089 2.02582 R2 2.02955 -0.00029 -0.00066 0.00033 -0.00033 2.02923 R3 2.49589 -0.00716 -0.00301 -0.00861 -0.01162 2.48427 R4 2.03726 -0.00067 -0.00137 0.00068 -0.00069 2.03656 R5 2.86932 -0.00188 -0.00407 -0.00495 -0.00902 2.86030 R6 2.05174 0.00160 -0.00078 0.00519 0.00442 2.05615 R7 2.06041 -0.00277 -0.00328 -0.00098 -0.00427 2.05614 R8 2.91034 0.00089 -0.00128 0.00207 0.00079 2.91113 R9 2.05174 0.00160 -0.00078 0.00519 0.00442 2.05616 R10 2.06041 -0.00277 -0.00328 -0.00098 -0.00427 2.05614 R11 2.86933 -0.00188 -0.00408 -0.00495 -0.00903 2.86030 R12 2.03726 -0.00067 -0.00137 0.00068 -0.00069 2.03656 R13 2.49589 -0.00716 -0.00301 -0.00861 -0.01162 2.48427 R14 2.02492 -0.00005 0.00156 -0.00067 0.00089 2.02582 R15 2.02955 -0.00029 -0.00066 0.00033 -0.00033 2.02923 A1 2.02377 0.00100 0.00995 -0.00656 0.00327 2.02704 A2 2.13998 0.00002 -0.00494 0.00600 0.00093 2.14092 A3 2.11882 -0.00097 -0.00484 0.00137 -0.00360 2.11523 A4 2.07383 -0.00022 0.00611 -0.00480 0.00094 2.07477 A5 2.22330 0.00018 -0.01468 0.01615 0.00110 2.22441 A6 1.98567 0.00008 0.00793 -0.01018 -0.00261 1.98306 A7 1.87534 0.00208 0.01475 0.01721 0.03118 1.90652 A8 1.90563 -0.00388 -0.01052 -0.02923 -0.03902 1.86661 A9 2.03638 0.00150 -0.01697 0.02173 0.00454 2.04092 A10 1.85543 -0.00016 0.00278 -0.00921 -0.00619 1.84924 A11 1.89354 -0.00040 0.01688 0.00432 0.02036 1.91390 A12 1.88946 0.00075 -0.00643 -0.00711 -0.01295 1.87650 A13 1.89354 -0.00040 0.01688 0.00432 0.02036 1.91390 A14 1.88945 0.00076 -0.00642 -0.00710 -0.01294 1.87651 A15 2.03638 0.00149 -0.01698 0.02173 0.00453 2.04092 A16 1.85542 -0.00016 0.00278 -0.00921 -0.00619 1.84924 A17 1.87533 0.00208 0.01476 0.01720 0.03119 1.90652 A18 1.90565 -0.00388 -0.01052 -0.02924 -0.03903 1.86662 A19 1.98568 0.00008 0.00793 -0.01019 -0.00262 1.98306 A20 2.22330 0.00019 -0.01469 0.01616 0.00111 2.22441 A21 2.07383 -0.00022 0.00611 -0.00480 0.00095 2.07477 A22 2.13998 0.00002 -0.00493 0.00600 0.00094 2.14091 A23 2.11882 -0.00098 -0.00484 0.00137 -0.00360 2.11522 A24 2.02378 0.00100 0.00995 -0.00656 0.00327 2.02704 D1 3.07512 0.00226 0.02587 0.04877 0.07468 -3.13339 D2 -0.03479 0.00056 -0.00750 0.00063 -0.00692 -0.04170 D3 -0.02748 0.00083 0.01608 0.02271 0.03883 0.01135 D4 -3.13739 -0.00088 -0.01729 -0.02543 -0.04276 3.10303 D5 2.10479 0.00230 0.02006 -0.01929 0.00101 2.10580 D6 -2.17303 0.00124 0.02548 -0.03584 -0.01037 -2.18340 D7 -0.02460 0.00016 -0.00166 -0.05341 -0.05540 -0.08000 D8 -1.00648 0.00067 -0.01190 -0.06543 -0.07702 -1.08350 D9 0.99889 -0.00039 -0.00647 -0.08198 -0.08840 0.91049 D10 -3.13586 -0.00147 -0.03361 -0.09955 -0.13343 3.01389 D11 -0.89615 0.00208 0.01040 -0.01958 -0.00907 -0.90522 D12 -2.90272 0.00209 0.00173 -0.00729 -0.00542 -2.90814 D13 1.22369 0.00556 0.03094 0.02175 0.05319 1.27687 D14 -3.01599 -0.00139 -0.01014 -0.06091 -0.07133 -3.08732 D15 1.26062 -0.00138 -0.01880 -0.04863 -0.06768 1.19295 D16 -0.89615 0.00208 0.01040 -0.01958 -0.00907 -0.90522 D17 1.26062 -0.00138 -0.01880 -0.04862 -0.06767 1.19294 D18 -0.74596 -0.00138 -0.02747 -0.03634 -0.06403 -0.80998 D19 -2.90273 0.00209 0.00174 -0.00729 -0.00542 -2.90815 D20 -3.13609 -0.00147 -0.03364 -0.09941 -0.13331 3.01378 D21 -0.02485 0.00016 -0.00168 -0.05326 -0.05528 -0.08013 D22 -1.00670 0.00067 -0.01192 -0.06529 -0.07691 -1.08361 D23 2.10454 0.00230 0.02003 -0.01914 0.00113 2.10567 D24 0.99866 -0.00039 -0.00650 -0.08185 -0.08829 0.91037 D25 -2.17328 0.00124 0.02545 -0.03570 -0.01025 -2.18353 D26 -0.03478 0.00056 -0.00749 0.00064 -0.00689 -0.04168 D27 -3.13737 -0.00088 -0.01729 -0.02544 -0.04277 3.10304 D28 3.07511 0.00226 0.02587 0.04879 0.07470 -3.13337 D29 -0.02748 0.00082 0.01608 0.02271 0.03883 0.01135 Item Value Threshold Converged? Maximum Force 0.007163 0.000450 NO RMS Force 0.001991 0.000300 NO Maximum Displacement 0.222294 0.001800 NO RMS Displacement 0.056278 0.001200 NO Predicted change in Energy=-9.808004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467900 3.161164 1.273070 2 1 0 -2.468873 3.274919 1.639583 3 1 0 -0.686820 3.205861 2.008603 4 6 0 -1.194726 2.980204 -0.000057 5 1 0 -0.166127 2.865233 -0.300404 6 6 0 -2.178491 2.849307 -1.142891 7 1 0 -1.991177 3.637540 -1.869182 8 1 0 -1.951738 1.914324 -1.651096 9 6 0 -3.674663 2.826941 -0.776655 10 1 0 -3.852636 2.075713 -0.009922 11 1 0 -4.221997 2.492668 -1.655613 12 6 0 -4.294166 4.138220 -0.343342 13 1 0 -5.363810 4.090779 -0.220645 14 6 0 -3.684671 5.288682 -0.161196 15 1 0 -2.625189 5.406486 -0.274498 16 1 0 -4.231797 6.170243 0.115566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072016 0.000000 3 H 1.073821 1.821169 0.000000 4 C 1.314619 2.097315 2.084131 0.000000 5 H 2.063494 3.038755 2.391372 1.077703 0.000000 6 C 2.537531 2.829776 3.504872 1.513604 2.181662 7 H 3.220948 3.559652 4.113990 2.135428 2.527515 8 H 3.215502 3.598224 4.081847 2.105967 2.432489 9 C 3.030326 2.737302 4.102249 2.603206 3.540919 10 H 2.917403 2.464501 3.920978 2.807613 3.781280 11 H 4.075429 3.813617 5.141264 3.484670 4.292491 12 C 3.399295 2.830014 4.406119 3.326466 4.320076 13 H 4.274749 3.536487 5.256126 4.320104 5.340808 14 C 3.390801 2.962468 4.246562 3.399245 4.274651 15 H 2.962390 2.869097 3.716527 2.829909 3.536330 16 H 4.246587 3.716642 4.993798 4.406077 5.256025 6 7 8 9 10 6 C 0.000000 7 H 1.088070 0.000000 8 H 1.088064 1.737410 0.000000 9 C 1.540506 2.164443 2.136817 0.000000 10 H 2.164447 3.059606 2.516528 1.088071 0.000000 11 H 2.136818 2.516526 2.342772 1.088063 1.737406 12 C 2.603201 2.807602 3.484667 1.513604 2.135428 13 H 3.540910 3.781237 4.292479 2.181662 2.527556 14 C 3.030322 2.917432 4.075433 2.537530 3.220911 15 H 2.737299 2.464581 3.813627 2.829771 3.559589 16 H 4.102242 3.920993 5.141265 3.504871 4.113962 11 12 13 14 15 11 H 0.000000 12 C 2.105969 0.000000 13 H 2.432452 1.077702 0.000000 14 C 3.215539 1.314619 2.063495 0.000000 15 H 3.598278 2.097313 3.038754 1.072016 0.000000 16 H 4.081877 2.084131 2.391372 1.073821 1.821171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602663 -1.037085 0.553116 2 1 0 -0.772601 -1.211105 1.208808 3 1 0 -2.417167 -1.733045 0.626024 4 6 0 -1.636112 -0.036660 -0.299089 5 1 0 -2.505247 0.085405 -0.924506 6 6 0 -0.596274 1.046949 -0.487580 7 1 0 -0.231258 1.019158 -1.512220 8 1 0 -1.108583 2.000623 -0.378368 9 6 0 0.596296 1.046940 0.487579 10 1 0 0.231284 1.019123 1.512221 11 1 0 1.108598 2.000620 0.378395 12 6 0 1.636135 -0.036661 0.299056 13 1 0 2.505323 0.085451 0.924391 14 6 0 1.602621 -1.037139 -0.553085 15 1 0 0.772508 -1.211198 -1.208702 16 1 0 2.417127 -1.733094 -0.626020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2167310 2.6855045 2.1598515 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 224.0657839136 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000145 -0.000002 Ang= -0.02 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=4723767. 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) = -231.687235174 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000563469 -0.001077054 0.002450866 2 1 0.000079498 0.000401409 -0.000517348 3 1 0.000160239 0.000192460 -0.000260482 4 6 0.001170794 -0.002829681 -0.001093476 5 1 -0.000040124 0.001615975 0.000202457 6 6 -0.000168127 -0.000023947 -0.000186795 7 1 -0.000893735 0.000051090 0.001004509 8 1 -0.000031079 0.000315670 -0.000295188 9 6 0.000107471 -0.000215938 -0.000074250 10 1 0.001100456 0.000766660 -0.000111070 11 1 0.000028067 -0.000328517 0.000280116 12 6 -0.002004444 -0.000472817 -0.002515538 13 1 0.000448660 0.000002131 0.001566841 14 6 0.000889046 0.002369370 -0.001039607 15 1 -0.000111595 -0.000528630 0.000378596 16 1 -0.000171658 -0.000238181 0.000210370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829681 RMS 0.000986130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001620991 RMS 0.000701889 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 2 4 3 5 6 DE= -6.15D-04 DEPred=-9.81D-04 R= 6.27D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 7.1352D-01 1.0198D+00 Trust test= 6.27D-01 RLast= 3.40D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.01272 0.01363 0.02242 Eigenvalues --- 0.02681 0.02681 0.02684 0.02971 0.03455 Eigenvalues --- 0.05166 0.05205 0.07121 0.09935 0.10136 Eigenvalues --- 0.13250 0.14120 0.15803 0.15990 0.16000 Eigenvalues --- 0.16000 0.16025 0.16356 0.21672 0.22003 Eigenvalues --- 0.22008 0.25603 0.28519 0.28713 0.36504 Eigenvalues --- 0.37138 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37490 0.53930 Eigenvalues --- 0.64666 0.86764 RFO step: Lambda=-3.41074959D-04 EMin= 2.35127301D-03 Quartic linear search produced a step of -0.28795. Iteration 1 RMS(Cart)= 0.02969910 RMS(Int)= 0.00046336 Iteration 2 RMS(Cart)= 0.00054038 RMS(Int)= 0.00006036 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02582 -0.00021 -0.00026 0.00048 0.00023 2.02604 R2 2.02923 -0.00005 0.00009 -0.00036 -0.00027 2.02896 R3 2.48427 0.00162 0.00335 -0.00268 0.00067 2.48494 R4 2.03656 -0.00027 0.00020 -0.00085 -0.00065 2.03591 R5 2.86030 0.00097 0.00260 -0.00400 -0.00140 2.85889 R6 2.05615 -0.00079 -0.00127 0.00029 -0.00098 2.05517 R7 2.05614 -0.00014 0.00123 -0.00239 -0.00116 2.05498 R8 2.91113 -0.00061 -0.00023 -0.00296 -0.00319 2.90795 R9 2.05616 -0.00079 -0.00127 0.00029 -0.00098 2.05517 R10 2.05614 -0.00014 0.00123 -0.00239 -0.00116 2.05498 R11 2.86030 0.00097 0.00260 -0.00400 -0.00140 2.85889 R12 2.03656 -0.00027 0.00020 -0.00085 -0.00065 2.03591 R13 2.48427 0.00162 0.00335 -0.00268 0.00067 2.48494 R14 2.02582 -0.00021 -0.00026 0.00048 0.00023 2.02604 R15 2.02923 -0.00005 0.00009 -0.00036 -0.00027 2.02896 A1 2.02704 0.00046 -0.00094 0.00111 0.00016 2.02720 A2 2.14092 -0.00038 -0.00027 -0.00198 -0.00225 2.13866 A3 2.11523 -0.00009 0.00104 0.00084 0.00187 2.11710 A4 2.07477 -0.00020 -0.00027 0.00195 0.00165 2.07642 A5 2.22441 -0.00039 -0.00032 -0.00710 -0.00744 2.21697 A6 1.98306 0.00061 0.00075 0.00599 0.00672 1.98978 A7 1.90652 0.00115 -0.00898 0.00960 0.00070 1.90722 A8 1.86661 -0.00076 0.01124 -0.00517 0.00611 1.87273 A9 2.04092 -0.00001 -0.00131 -0.00634 -0.00747 2.03345 A10 1.84924 0.00019 0.00178 -0.00217 -0.00051 1.84873 A11 1.91390 -0.00131 -0.00586 0.00051 -0.00520 1.90870 A12 1.87650 0.00078 0.00373 0.00352 0.00736 1.88386 A13 1.91390 -0.00131 -0.00586 0.00051 -0.00520 1.90870 A14 1.87651 0.00078 0.00373 0.00352 0.00736 1.88387 A15 2.04092 -0.00001 -0.00130 -0.00634 -0.00747 2.03344 A16 1.84924 0.00019 0.00178 -0.00217 -0.00051 1.84873 A17 1.90652 0.00115 -0.00898 0.00960 0.00070 1.90722 A18 1.86662 -0.00076 0.01124 -0.00517 0.00611 1.87273 A19 1.98306 0.00060 0.00075 0.00599 0.00673 1.98979 A20 2.22441 -0.00039 -0.00032 -0.00710 -0.00744 2.21697 A21 2.07477 -0.00020 -0.00027 0.00195 0.00165 2.07643 A22 2.14091 -0.00038 -0.00027 -0.00198 -0.00225 2.13866 A23 2.11522 -0.00009 0.00104 0.00084 0.00187 2.11710 A24 2.02704 0.00046 -0.00094 0.00111 0.00016 2.02720 D1 -3.13339 -0.00060 -0.02150 -0.01599 -0.03748 3.11232 D2 -0.04170 -0.00020 0.00199 0.00652 0.00849 -0.03321 D3 0.01135 0.00000 -0.01118 -0.00600 -0.01716 -0.00581 D4 3.10303 0.00041 0.01231 0.01651 0.02881 3.13184 D5 2.10580 -0.00001 -0.00029 -0.01731 -0.01771 2.08809 D6 -2.18340 0.00038 0.00299 -0.01782 -0.01476 -2.19816 D7 -0.08000 0.00080 0.01595 -0.02137 -0.00542 -0.08542 D8 -1.08350 0.00036 0.02218 0.00412 0.02622 -1.05728 D9 0.91049 0.00075 0.02545 0.00362 0.02917 0.93966 D10 3.01389 0.00117 0.03842 0.00007 0.03851 3.05240 D11 -0.90522 0.00098 0.00261 0.04172 0.04434 -0.86088 D12 -2.90814 0.00101 0.00156 0.04212 0.04367 -2.86448 D13 1.27687 0.00140 -0.01531 0.05032 0.03500 1.31188 D14 -3.08732 0.00055 0.02054 0.03311 0.05369 -3.03363 D15 1.19295 0.00058 0.01949 0.03351 0.05301 1.24595 D16 -0.90522 0.00098 0.00261 0.04172 0.04434 -0.86088 D17 1.19294 0.00058 0.01949 0.03352 0.05301 1.24595 D18 -0.80998 0.00061 0.01844 0.03392 0.05233 -0.75765 D19 -2.90815 0.00101 0.00156 0.04212 0.04366 -2.86448 D20 3.01378 0.00117 0.03839 0.00026 0.03867 3.05244 D21 -0.08013 0.00080 0.01592 -0.02117 -0.00525 -0.08538 D22 -1.08361 0.00036 0.02215 0.00431 0.02637 -1.05724 D23 2.10567 -0.00001 -0.00033 -0.01712 -0.01754 2.08813 D24 0.91037 0.00075 0.02542 0.00381 0.02933 0.93970 D25 -2.18353 0.00038 0.00295 -0.01762 -0.01459 -2.19812 D26 -0.04168 -0.00020 0.00199 0.00650 0.00847 -0.03321 D27 3.10304 0.00041 0.01232 0.01651 0.02880 3.13185 D28 -3.13337 -0.00060 -0.02151 -0.01599 -0.03749 3.11232 D29 0.01135 0.00000 -0.01118 -0.00599 -0.01716 -0.00581 Item Value Threshold Converged? Maximum Force 0.001621 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.086246 0.001800 NO RMS Displacement 0.029753 0.001200 NO Predicted change in Energy=-2.949214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482445 3.132412 1.276274 2 1 0 -2.488056 3.233103 1.634161 3 1 0 -0.708109 3.192249 2.017634 4 6 0 -1.197876 2.970575 0.002705 5 1 0 -0.165188 2.902731 -0.296718 6 6 0 -2.179533 2.858381 -1.142944 7 1 0 -2.002554 3.667375 -1.847908 8 1 0 -1.948406 1.940377 -1.678102 9 6 0 -3.671652 2.825619 -0.768152 10 1 0 -3.830023 2.090301 0.017338 11 1 0 -4.225894 2.464347 -1.631194 12 6 0 -4.292667 4.141264 -0.353220 13 1 0 -5.355382 4.090195 -0.183720 14 6 0 -3.676618 5.291821 -0.192433 15 1 0 -2.617809 5.401774 -0.320138 16 1 0 -4.212570 6.175761 0.097734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072136 0.000000 3 H 1.073681 1.821244 0.000000 4 C 1.314971 2.096458 2.085414 0.000000 5 H 2.064516 3.038611 2.394747 1.077359 0.000000 6 C 2.532517 2.819205 3.502258 1.512862 2.185326 7 H 3.212042 3.542472 4.104114 2.134902 2.523249 8 H 3.219690 3.596311 4.094385 2.109435 2.452389 9 C 3.011051 2.708884 4.083823 2.595149 3.538854 10 H 2.860426 2.391859 3.868051 2.775481 3.766920 11 H 4.052924 3.778044 5.120410 3.477756 4.296783 12 C 3.401526 2.833913 4.401208 3.327901 4.309668 13 H 4.248361 3.501550 5.220097 4.309659 5.325500 14 C 3.410944 2.997907 4.254955 3.401532 4.248384 15 H 2.997931 2.922201 3.740874 2.833932 3.501588 16 H 4.254940 3.740828 4.986844 4.401208 5.220117 6 7 8 9 10 6 C 0.000000 7 H 1.087551 0.000000 8 H 1.087449 1.736171 0.000000 9 C 1.538818 2.158776 2.140383 0.000000 10 H 2.158777 3.050564 2.537218 1.087551 0.000000 11 H 2.140384 2.537219 2.337456 1.087448 1.736169 12 C 2.595147 2.775478 3.477755 1.512861 2.134901 13 H 3.538855 3.766928 4.296787 2.185328 2.523236 14 C 3.011041 2.860404 4.052914 2.532514 3.212050 15 H 2.708865 2.391811 3.778021 2.819198 3.542486 16 H 4.083813 3.868034 5.120401 3.502256 4.104118 11 12 13 14 15 11 H 0.000000 12 C 2.109437 0.000000 13 H 2.452408 1.077358 0.000000 14 C 3.219681 1.314971 2.064517 0.000000 15 H 3.596287 2.096456 3.038610 1.072135 0.000000 16 H 4.094381 2.085414 2.394748 1.073681 1.821245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609754 -1.021847 0.563312 2 1 0 -0.786329 -1.180123 1.231440 3 1 0 -2.413442 -1.730992 0.626480 4 6 0 -1.635535 -0.035731 -0.306205 5 1 0 -2.480183 0.053616 -0.968993 6 6 0 -0.586323 1.037134 -0.498209 7 1 0 -0.197641 0.981769 -1.512422 8 1 0 -1.089297 1.998374 -0.423499 9 6 0 0.586328 1.037137 0.498210 10 1 0 0.197645 0.981782 1.512424 11 1 0 1.089305 1.998373 0.423494 12 6 0 1.635530 -0.035739 0.306215 13 1 0 2.480162 0.053582 0.969027 14 6 0 1.609755 -1.021838 -0.563322 15 1 0 0.786345 -1.180082 -1.231475 16 1 0 2.413431 -1.730997 -0.626480 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2494599 2.6734924 2.1759089 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 224.3224814092 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= 7.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000006 0.002670 -0.000004 Ang= -0.31 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=4723823. 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) = -231.687541233 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0017 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 -0.000192928 -0.000199955 0.001926798 2 1 0.000228916 -0.000451007 -0.000166311 3 1 0.000205767 -0.000317122 -0.000197775 4 6 0.001007252 0.001115040 -0.000618305 5 1 -0.000125029 -0.000348888 0.000201314 6 6 0.000010823 -0.000327539 -0.001237071 7 1 -0.000044942 -0.000031576 0.000627668 8 1 -0.000145730 -0.000173694 -0.000082937 9 6 -0.000385851 -0.001157725 -0.000384753 10 1 0.000189272 0.000601472 -0.000005231 11 1 0.000078086 -0.000092734 -0.000209127 12 6 -0.000851574 -0.000500499 0.001289643 13 1 0.000088908 0.000206735 -0.000356638 14 6 0.000607327 0.001844282 -0.000129006 15 1 -0.000357022 -0.000057807 -0.000389915 16 1 -0.000313277 -0.000108984 -0.000268354 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926798 RMS 0.000617927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582231 RMS 0.000640796 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 4 3 5 6 7 DE= -3.06D-04 DEPred=-2.95D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.2000D+00 5.4654D-01 Trust test= 1.04D+00 RLast= 1.82D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 1 0 0 Eigenvalues --- 0.00234 0.00237 0.01266 0.01365 0.02108 Eigenvalues --- 0.02681 0.02683 0.02737 0.03433 0.03502 Eigenvalues --- 0.05198 0.05206 0.06492 0.09867 0.10059 Eigenvalues --- 0.13204 0.14053 0.15310 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16111 0.21937 0.21997 Eigenvalues --- 0.22000 0.26002 0.28519 0.28714 0.36620 Eigenvalues --- 0.37109 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37260 0.37579 0.53930 Eigenvalues --- 0.67790 0.79605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.86354309D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04836 -0.04836 Iteration 1 RMS(Cart)= 0.02189991 RMS(Int)= 0.00013387 Iteration 2 RMS(Cart)= 0.00021254 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 -0.00031 0.00001 -0.00017 -0.00016 2.02588 R2 2.02896 -0.00001 -0.00001 -0.00010 -0.00012 2.02885 R3 2.48494 0.00134 0.00003 0.00070 0.00073 2.48566 R4 2.03591 -0.00015 -0.00003 -0.00054 -0.00057 2.03534 R5 2.85889 0.00158 -0.00007 0.00141 0.00135 2.86024 R6 2.05517 -0.00044 -0.00005 -0.00079 -0.00083 2.05434 R7 2.05498 0.00016 -0.00006 0.00004 -0.00001 2.05497 R8 2.90795 0.00079 -0.00015 0.00003 -0.00012 2.90782 R9 2.05517 -0.00044 -0.00005 -0.00079 -0.00083 2.05434 R10 2.05498 0.00016 -0.00006 0.00004 -0.00001 2.05497 R11 2.85889 0.00158 -0.00007 0.00141 0.00135 2.86024 R12 2.03591 -0.00015 -0.00003 -0.00054 -0.00057 2.03534 R13 2.48494 0.00134 0.00003 0.00070 0.00073 2.48567 R14 2.02604 -0.00031 0.00001 -0.00017 -0.00016 2.02588 R15 2.02896 -0.00001 -0.00001 -0.00011 -0.00012 2.02885 A1 2.02720 0.00030 0.00001 0.00040 0.00040 2.02760 A2 2.13866 0.00006 -0.00011 -0.00072 -0.00084 2.13783 A3 2.11710 -0.00035 0.00009 0.00048 0.00056 2.11766 A4 2.07642 -0.00069 0.00008 -0.00082 -0.00078 2.07565 A5 2.21697 0.00114 -0.00036 -0.00145 -0.00184 2.21513 A6 1.98978 -0.00045 0.00033 0.00222 0.00251 1.99230 A7 1.90722 0.00002 0.00003 -0.00229 -0.00228 1.90494 A8 1.87273 -0.00083 0.00030 0.00409 0.00439 1.87711 A9 2.03345 0.00123 -0.00036 -0.00309 -0.00347 2.02998 A10 1.84873 0.00030 -0.00002 0.00122 0.00120 1.84994 A11 1.90870 -0.00067 -0.00025 -0.00310 -0.00337 1.90533 A12 1.88386 -0.00013 0.00036 0.00383 0.00419 1.88806 A13 1.90870 -0.00067 -0.00025 -0.00310 -0.00337 1.90533 A14 1.88387 -0.00013 0.00036 0.00383 0.00419 1.88806 A15 2.03344 0.00123 -0.00036 -0.00309 -0.00346 2.02998 A16 1.84873 0.00030 -0.00002 0.00122 0.00121 1.84994 A17 1.90722 0.00002 0.00003 -0.00229 -0.00228 1.90494 A18 1.87273 -0.00083 0.00030 0.00408 0.00438 1.87711 A19 1.98979 -0.00045 0.00033 0.00222 0.00251 1.99230 A20 2.21697 0.00114 -0.00036 -0.00145 -0.00184 2.21512 A21 2.07643 -0.00069 0.00008 -0.00082 -0.00078 2.07565 A22 2.13866 0.00006 -0.00011 -0.00072 -0.00084 2.13782 A23 2.11710 -0.00035 0.00009 0.00048 0.00056 2.11766 A24 2.02720 0.00030 0.00001 0.00040 0.00040 2.02760 D1 3.11232 0.00070 -0.00181 0.00940 0.00759 3.11991 D2 -0.03321 0.00000 0.00041 -0.00612 -0.00571 -0.03892 D3 -0.00581 0.00011 -0.00083 0.00049 -0.00034 -0.00615 D4 3.13184 -0.00059 0.00139 -0.01503 -0.01364 3.11821 D5 2.08809 0.00076 -0.00086 0.00477 0.00392 2.09201 D6 -2.19816 0.00069 -0.00071 0.00720 0.00649 -2.19167 D7 -0.08542 0.00070 -0.00026 0.01327 0.01301 -0.07241 D8 -1.05728 0.00009 0.00127 -0.01011 -0.00884 -1.06611 D9 0.93966 0.00002 0.00141 -0.00767 -0.00627 0.93339 D10 3.05240 0.00003 0.00186 -0.00160 0.00025 3.05266 D11 -0.86088 0.00064 0.00214 0.02022 0.02236 -0.83851 D12 -2.86448 0.00071 0.00211 0.01833 0.02044 -2.84403 D13 1.31188 0.00106 0.00169 0.01212 0.01382 1.32570 D14 -3.03363 0.00023 0.00260 0.02832 0.03090 -3.00273 D15 1.24595 0.00029 0.00256 0.02643 0.02898 1.27494 D16 -0.86088 0.00064 0.00214 0.02022 0.02236 -0.83852 D17 1.24595 0.00029 0.00256 0.02643 0.02899 1.27494 D18 -0.75765 0.00036 0.00253 0.02454 0.02707 -0.73058 D19 -2.86448 0.00071 0.00211 0.01833 0.02045 -2.84403 D20 3.05244 0.00003 0.00187 -0.00161 0.00025 3.05270 D21 -0.08538 0.00070 -0.00025 0.01328 0.01303 -0.07235 D22 -1.05724 0.00009 0.00128 -0.01011 -0.00884 -1.06607 D23 2.08813 0.00076 -0.00085 0.00477 0.00393 2.09206 D24 0.93970 0.00002 0.00142 -0.00768 -0.00626 0.93344 D25 -2.19812 0.00069 -0.00071 0.00721 0.00651 -2.19161 D26 -0.03321 0.00000 0.00041 -0.00615 -0.00574 -0.03894 D27 3.13185 -0.00059 0.00139 -0.01505 -0.01365 3.11820 D28 3.11232 0.00070 -0.00181 0.00939 0.00757 3.11989 D29 -0.00581 0.00011 -0.00083 0.00049 -0.00034 -0.00615 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.067811 0.001800 NO RMS Displacement 0.021913 0.001200 NO Predicted change in Energy=-7.693079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482031 3.111123 1.281398 2 1 0 -2.488685 3.197219 1.639903 3 1 0 -0.708969 3.156974 2.024991 4 6 0 -1.195957 2.974092 0.004860 5 1 0 -0.162968 2.912933 -0.293869 6 6 0 -2.179259 2.867480 -1.140852 7 1 0 -2.010488 3.688520 -1.833107 8 1 0 -1.944894 1.959015 -1.690665 9 6 0 -3.669362 2.826665 -0.759155 10 1 0 -3.814184 2.100431 0.036721 11 1 0 -4.228110 2.450849 -1.613025 12 6 0 -4.293163 4.143375 -0.349214 13 1 0 -5.354497 4.092280 -0.173129 14 6 0 -3.680520 5.299308 -0.212644 15 1 0 -2.623839 5.411295 -0.354684 16 1 0 -4.217853 6.186727 0.063793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072050 0.000000 3 H 1.073619 1.821346 0.000000 4 C 1.315357 2.096257 2.086032 0.000000 5 H 2.064140 3.037969 2.394741 1.077055 0.000000 6 C 2.532348 2.817281 3.502588 1.513574 2.187436 7 H 3.211355 3.540035 4.106265 2.133540 2.526682 8 H 3.220987 3.594655 4.094962 2.113313 2.456880 9 C 3.004861 2.699405 4.077315 2.592911 3.538182 10 H 2.830134 2.351614 3.835605 2.760328 3.755107 11 H 4.044082 3.763536 5.110589 3.476390 4.298729 12 C 3.409825 2.847445 4.410928 3.329456 4.309938 13 H 4.251390 3.507292 5.223740 4.309928 5.325168 14 C 3.442916 3.044861 4.292636 3.409837 4.251419 15 H 3.044878 2.983082 3.796254 2.847469 3.507335 16 H 4.292625 3.796222 5.033684 4.410936 5.223768 6 7 8 9 10 6 C 0.000000 7 H 1.087109 0.000000 8 H 1.087442 1.736600 0.000000 9 C 1.538755 2.155929 2.143436 0.000000 10 H 2.155927 3.044931 2.549138 1.087109 0.000000 11 H 2.143436 2.549140 2.336879 1.087442 1.736602 12 C 2.592911 2.760333 3.476390 1.513574 2.133539 13 H 3.538186 3.755123 4.298736 2.187439 2.526670 14 C 3.004853 2.830114 4.044070 2.532344 3.211365 15 H 2.699390 2.351571 3.763515 2.817273 3.540048 16 H 4.077308 3.835587 5.110579 3.502586 4.106276 11 12 13 14 15 11 H 0.000000 12 C 2.113313 0.000000 13 H 2.456897 1.077055 0.000000 14 C 3.220969 1.315357 2.064141 0.000000 15 H 3.594627 2.096257 3.037969 1.072050 0.000000 16 H 4.094949 2.086034 2.394745 1.073619 1.821345 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625348 -1.011157 0.567137 2 1 0 -0.812885 -1.159994 1.250542 3 1 0 -2.435499 -1.712405 0.634693 4 6 0 -1.633769 -0.039639 -0.319569 5 1 0 -2.470897 0.044704 -0.991991 6 6 0 -0.579161 1.029835 -0.506470 7 1 0 -0.173517 0.958592 -1.512544 8 1 0 -1.077481 1.994840 -0.451971 9 6 0 0.579162 1.029835 0.506473 10 1 0 0.173515 0.958603 1.512546 11 1 0 1.077491 1.994836 0.451963 12 6 0 1.633762 -0.039649 0.319584 13 1 0 2.470872 0.044667 0.992030 14 6 0 1.625353 -1.011140 -0.567152 15 1 0 0.812902 -1.159954 -1.250576 16 1 0 2.435497 -1.712397 -0.634708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2745453 2.6486508 2.1779040 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 224.2502173490 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= 7.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 0.003077 0.000000 Ang= -0.35 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=4723767. 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) = -231.687629903 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -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 -0.000153977 -0.000452315 0.001293704 2 1 0.000191526 -0.000188863 -0.000012582 3 1 0.000222788 0.000160473 -0.000254660 4 6 0.000553243 -0.000301806 -0.000026667 5 1 -0.000003564 -0.000030601 -0.000099625 6 6 -0.000003980 0.001019935 -0.001307525 7 1 0.000234897 -0.000219275 -0.000009519 8 1 -0.000071296 -0.000172908 0.000362300 9 6 -0.000087968 -0.001383706 0.000911046 10 1 -0.000273061 0.000068129 -0.000155548 11 1 0.000117060 0.000354413 -0.000163387 12 6 -0.000595032 0.000133483 -0.000159649 13 1 -0.000027947 -0.000093840 -0.000036566 14 6 0.000360327 0.001269446 -0.000399182 15 1 -0.000226320 0.000052433 -0.000137320 16 1 -0.000236696 -0.000214999 0.000195181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383706 RMS 0.000480601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421670 RMS 0.000558889 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 3 5 6 7 8 DE= -8.87D-05 DEPred=-7.69D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-02 DXNew= 1.2000D+00 2.4740D-01 Trust test= 1.15D+00 RLast= 8.25D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00237 0.00276 0.01098 0.01264 0.02054 Eigenvalues --- 0.02681 0.02682 0.02836 0.03529 0.04018 Eigenvalues --- 0.05207 0.05213 0.05368 0.09833 0.10070 Eigenvalues --- 0.13180 0.14548 0.15186 0.15999 0.16000 Eigenvalues --- 0.16000 0.16056 0.16537 0.21995 0.22000 Eigenvalues --- 0.22259 0.25974 0.28519 0.28848 0.36732 Eigenvalues --- 0.37057 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37264 0.37827 0.53930 Eigenvalues --- 0.57765 0.75294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.47889620D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16333 -0.08170 -0.08163 Iteration 1 RMS(Cart)= 0.01798452 RMS(Int)= 0.00010153 Iteration 2 RMS(Cart)= 0.00014867 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02588 -0.00020 -0.00001 0.00017 0.00016 2.02604 R2 2.02885 -0.00001 -0.00004 -0.00006 -0.00010 2.02875 R3 2.48566 0.00089 0.00017 0.00063 0.00081 2.48647 R4 2.03534 0.00003 -0.00015 0.00000 -0.00014 2.03519 R5 2.86024 0.00115 0.00011 0.00101 0.00111 2.86135 R6 2.05434 -0.00012 -0.00022 0.00000 -0.00022 2.05412 R7 2.05497 -0.00005 -0.00010 -0.00012 -0.00022 2.05475 R8 2.90782 0.00095 -0.00028 0.00156 0.00128 2.90911 R9 2.05434 -0.00012 -0.00022 0.00000 -0.00022 2.05412 R10 2.05497 -0.00005 -0.00010 -0.00012 -0.00022 2.05475 R11 2.86024 0.00115 0.00011 0.00101 0.00111 2.86135 R12 2.03534 0.00003 -0.00015 0.00000 -0.00014 2.03519 R13 2.48567 0.00089 0.00017 0.00063 0.00081 2.48647 R14 2.02588 -0.00020 -0.00001 0.00017 0.00016 2.02604 R15 2.02885 -0.00001 -0.00004 -0.00006 -0.00010 2.02875 A1 2.02760 0.00019 0.00008 0.00062 0.00070 2.02830 A2 2.13783 0.00027 -0.00032 0.00090 0.00057 2.13840 A3 2.11766 -0.00046 0.00024 -0.00156 -0.00132 2.11634 A4 2.07565 -0.00057 0.00001 -0.00036 -0.00036 2.07529 A5 2.21513 0.00134 -0.00091 0.00192 0.00100 2.21613 A6 1.99230 -0.00077 0.00096 -0.00158 -0.00063 1.99166 A7 1.90494 -0.00016 -0.00031 0.00125 0.00092 1.90586 A8 1.87711 -0.00091 0.00122 -0.00303 -0.00182 1.87530 A9 2.02998 0.00142 -0.00118 -0.00041 -0.00159 2.02839 A10 1.84994 0.00022 0.00015 0.00015 0.00031 1.85024 A11 1.90533 -0.00030 -0.00097 0.00421 0.00323 1.90856 A12 1.88806 -0.00037 0.00129 -0.00230 -0.00101 1.88704 A13 1.90533 -0.00030 -0.00097 0.00421 0.00323 1.90856 A14 1.88806 -0.00037 0.00129 -0.00230 -0.00101 1.88704 A15 2.02998 0.00142 -0.00118 -0.00041 -0.00159 2.02839 A16 1.84994 0.00022 0.00016 0.00015 0.00031 1.85025 A17 1.90494 -0.00016 -0.00031 0.00125 0.00092 1.90587 A18 1.87711 -0.00091 0.00121 -0.00304 -0.00182 1.87529 A19 1.99230 -0.00077 0.00096 -0.00158 -0.00063 1.99167 A20 2.21512 0.00134 -0.00091 0.00192 0.00100 2.21612 A21 2.07565 -0.00057 0.00001 -0.00036 -0.00036 2.07529 A22 2.13782 0.00027 -0.00032 0.00090 0.00057 2.13840 A23 2.11766 -0.00046 0.00025 -0.00156 -0.00132 2.11634 A24 2.02760 0.00019 0.00008 0.00062 0.00069 2.02830 D1 3.11991 0.00024 -0.00182 0.00201 0.00019 3.12010 D2 -0.03892 0.00006 -0.00024 0.00110 0.00086 -0.03806 D3 -0.00615 0.00026 -0.00146 0.00541 0.00396 -0.00220 D4 3.11821 0.00008 0.00012 0.00450 0.00462 3.12283 D5 2.09201 0.00061 -0.00081 0.01897 0.01817 2.11018 D6 -2.19167 0.00031 -0.00014 0.01818 0.01803 -2.17363 D7 -0.07241 0.00009 0.00168 0.01257 0.01425 -0.05815 D8 -1.06611 0.00044 0.00070 0.01811 0.01881 -1.04730 D9 0.93339 0.00014 0.00136 0.01732 0.01868 0.95207 D10 3.05266 -0.00009 0.00318 0.01171 0.01490 3.06755 D11 -0.83851 0.00042 0.00727 -0.00002 0.00725 -0.83127 D12 -2.84403 0.00051 0.00690 -0.00117 0.00574 -2.83830 D13 1.32570 0.00102 0.00511 0.00486 0.00998 1.33568 D14 -3.00273 -0.00018 0.00943 -0.00490 0.00453 -2.99821 D15 1.27494 -0.00009 0.00906 -0.00604 0.00301 1.27795 D16 -0.83852 0.00042 0.00727 -0.00002 0.00725 -0.83126 D17 1.27494 -0.00009 0.00906 -0.00604 0.00301 1.27795 D18 -0.73058 0.00000 0.00869 -0.00719 0.00150 -0.72908 D19 -2.84403 0.00051 0.00690 -0.00117 0.00574 -2.83829 D20 3.05270 -0.00009 0.00320 0.01168 0.01487 3.06757 D21 -0.07235 0.00009 0.00170 0.01253 0.01423 -0.05813 D22 -1.06607 0.00044 0.00071 0.01808 0.01879 -1.04728 D23 2.09206 0.00061 -0.00079 0.01893 0.01814 2.11020 D24 0.93344 0.00014 0.00137 0.01729 0.01866 0.95209 D25 -2.19161 0.00031 -0.00013 0.01814 0.01801 -2.17360 D26 -0.03894 0.00006 -0.00025 0.00112 0.00087 -0.03807 D27 3.11820 0.00008 0.00012 0.00451 0.00462 3.12282 D28 3.11989 0.00024 -0.00182 0.00202 0.00020 3.12009 D29 -0.00615 0.00026 -0.00146 0.00541 0.00395 -0.00220 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.073910 0.001800 NO RMS Displacement 0.017970 0.001200 NO Predicted change in Energy=-4.592512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479332 3.089351 1.288302 2 1 0 -2.486001 3.158108 1.650739 3 1 0 -0.704164 3.137225 2.029496 4 6 0 -1.194452 2.974114 0.008907 5 1 0 -0.161451 2.929645 -0.292448 6 6 0 -2.178243 2.872949 -1.137655 7 1 0 -2.008201 3.695068 -1.828135 8 1 0 -1.944422 1.965233 -1.688708 9 6 0 -3.668317 2.829360 -0.753423 10 1 0 -3.813661 2.105012 0.043916 11 1 0 -4.226691 2.452133 -1.606770 12 6 0 -4.293590 4.147630 -0.348599 13 1 0 -5.351846 4.092091 -0.156524 14 6 0 -3.686246 5.309085 -0.232652 15 1 0 -2.632466 5.426855 -0.391236 16 1 0 -4.225700 6.194425 0.046110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072133 0.000000 3 H 1.073566 1.821767 0.000000 4 C 1.315784 2.097037 2.085609 0.000000 5 H 2.064240 3.038371 2.393543 1.076979 0.000000 6 C 2.533886 2.819782 3.503369 1.514162 2.187474 7 H 3.218505 3.552349 4.110111 2.134640 2.520851 8 H 3.215982 3.587222 4.091069 2.112390 2.461426 9 C 3.004645 2.699248 4.077452 2.592703 3.538455 10 H 2.822501 2.335289 3.831052 2.759858 3.759228 11 H 4.041716 3.760288 5.108813 3.475248 4.299027 12 C 3.423368 2.871217 4.422695 3.333108 4.308272 13 H 4.253160 3.514483 5.224117 4.308267 5.320709 14 C 3.480085 3.100718 4.327482 3.423372 4.253174 15 H 3.100724 3.055867 3.849765 2.871225 3.514502 16 H 4.327478 3.849754 5.067692 4.422697 5.224129 6 7 8 9 10 6 C 0.000000 7 H 1.086994 0.000000 8 H 1.087327 1.736616 0.000000 9 C 1.539433 2.158805 2.143196 0.000000 10 H 2.158802 3.048366 2.552563 1.086993 0.000000 11 H 2.143196 2.552565 2.335067 1.087328 1.736620 12 C 2.592703 2.759863 3.475247 1.514161 2.134641 13 H 3.538457 3.759238 4.299029 2.187475 2.520848 14 C 3.004640 2.822491 4.041707 2.533882 3.218511 15 H 2.699239 2.335267 3.760274 2.819777 3.552354 16 H 4.077447 3.831041 5.108805 3.503368 4.110119 11 12 13 14 15 11 H 0.000000 12 C 2.112387 0.000000 13 H 2.461432 1.076979 0.000000 14 C 3.215969 1.315784 2.064241 0.000000 15 H 3.587205 2.097037 3.038373 1.072134 0.000000 16 H 4.091058 2.085610 2.393548 1.073566 1.821766 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643811 -1.002069 0.570639 2 1 0 -0.845627 -1.142224 1.272585 3 1 0 -2.454688 -1.703272 0.628395 4 6 0 -1.633579 -0.042777 -0.329885 5 1 0 -2.457126 0.032366 -1.019817 6 6 0 -0.574401 1.023772 -0.512371 7 1 0 -0.162272 0.950304 -1.515520 8 1 0 -1.072000 1.989272 -0.462537 9 6 0 0.574403 1.023770 0.512374 10 1 0 0.162270 0.950310 1.515521 11 1 0 1.072012 1.989267 0.462531 12 6 0 1.633576 -0.042784 0.329893 13 1 0 2.457114 0.032344 1.019837 14 6 0 1.643811 -1.002061 -0.570646 15 1 0 0.845631 -1.142204 -1.272601 16 1 0 2.454685 -1.703269 -0.628409 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2915519 2.6200973 2.1734398 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 224.0316411345 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= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000001 0.002860 0.000000 Ang= 0.33 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=4723767. 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) = -231.687688236 A.U. after 10 cycles NFock= 10 Conv=0.12D-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 -0.000063017 -0.000052187 0.000428526 2 1 0.000210358 -0.000105616 -0.000022820 3 1 0.000119486 -0.000071306 -0.000110643 4 6 0.000258191 0.000141224 0.000207392 5 1 0.000075424 -0.000023136 -0.000078592 6 6 -0.000116901 0.000106593 -0.000363470 7 1 0.000017289 -0.000245750 0.000133075 8 1 -0.000025170 -0.000211141 0.000118697 9 6 0.000045029 -0.000390264 0.000052779 10 1 -0.000039218 0.000160549 -0.000225900 11 1 0.000005820 0.000132958 -0.000202981 12 6 -0.000160389 0.000242864 0.000211830 13 1 -0.000095603 -0.000056519 -0.000008866 14 6 0.000153099 0.000407177 -0.000040592 15 1 -0.000228389 0.000036897 -0.000052483 16 1 -0.000156009 -0.000072343 -0.000045952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428526 RMS 0.000172599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001260053 RMS 0.000364178 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 3 5 6 7 8 9 DE= -5.83D-05 DEPred=-4.59D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 1.2000D+00 1.8971D-01 Trust test= 1.27D+00 RLast= 6.32D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00237 0.00260 0.01179 0.01264 0.02091 Eigenvalues --- 0.02681 0.02682 0.02818 0.03535 0.04107 Eigenvalues --- 0.05207 0.05208 0.05295 0.09821 0.10063 Eigenvalues --- 0.13172 0.14808 0.15096 0.15999 0.16000 Eigenvalues --- 0.16000 0.16065 0.16657 0.21930 0.21994 Eigenvalues --- 0.22000 0.26210 0.28519 0.28864 0.36505 Eigenvalues --- 0.36961 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37348 0.38016 0.45139 Eigenvalues --- 0.53930 0.73488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.54852028D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60022 -0.55392 -0.15518 0.10889 Iteration 1 RMS(Cart)= 0.01580425 RMS(Int)= 0.00009231 Iteration 2 RMS(Cart)= 0.00014374 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02604 -0.00021 0.00006 -0.00027 -0.00021 2.02583 R2 2.02875 0.00001 -0.00004 0.00002 -0.00002 2.02873 R3 2.48647 0.00021 0.00045 -0.00056 -0.00011 2.48636 R4 2.03519 0.00010 -0.00004 0.00035 0.00031 2.03550 R5 2.86135 0.00070 0.00088 0.00013 0.00101 2.86236 R6 2.05412 -0.00027 -0.00006 -0.00070 -0.00077 2.05335 R7 2.05475 0.00011 0.00000 0.00030 0.00030 2.05505 R8 2.90911 0.00037 0.00111 -0.00083 0.00028 2.90939 R9 2.05412 -0.00027 -0.00006 -0.00070 -0.00077 2.05335 R10 2.05475 0.00011 0.00000 0.00030 0.00030 2.05505 R11 2.86135 0.00070 0.00088 0.00013 0.00101 2.86236 R12 2.03519 0.00010 -0.00004 0.00035 0.00031 2.03550 R13 2.48647 0.00021 0.00045 -0.00056 -0.00011 2.48636 R14 2.02604 -0.00021 0.00006 -0.00027 -0.00021 2.02583 R15 2.02875 0.00001 -0.00004 0.00002 -0.00002 2.02873 A1 2.02830 0.00008 0.00042 0.00020 0.00062 2.02892 A2 2.13840 0.00017 0.00055 0.00035 0.00089 2.13929 A3 2.11634 -0.00026 -0.00097 -0.00050 -0.00147 2.11488 A4 2.07529 -0.00037 -0.00043 -0.00016 -0.00058 2.07470 A5 2.21613 0.00085 0.00132 0.00092 0.00225 2.21838 A6 1.99166 -0.00048 -0.00099 -0.00073 -0.00171 1.98995 A7 1.90586 -0.00029 0.00037 -0.00084 -0.00046 1.90540 A8 1.87530 -0.00054 -0.00155 -0.00019 -0.00175 1.87355 A9 2.02839 0.00126 -0.00030 0.00279 0.00249 2.03088 A10 1.85024 0.00020 0.00029 0.00007 0.00036 1.85060 A11 1.90856 -0.00036 0.00235 -0.00178 0.00057 1.90913 A12 1.88704 -0.00035 -0.00121 -0.00022 -0.00144 1.88560 A13 1.90856 -0.00036 0.00235 -0.00178 0.00057 1.90913 A14 1.88704 -0.00035 -0.00121 -0.00022 -0.00144 1.88560 A15 2.02839 0.00126 -0.00030 0.00279 0.00249 2.03088 A16 1.85025 0.00020 0.00030 0.00006 0.00036 1.85060 A17 1.90587 -0.00029 0.00037 -0.00084 -0.00046 1.90541 A18 1.87529 -0.00054 -0.00156 -0.00018 -0.00174 1.87355 A19 1.99167 -0.00048 -0.00100 -0.00073 -0.00172 1.98995 A20 2.21612 0.00085 0.00133 0.00092 0.00226 2.21838 A21 2.07529 -0.00037 -0.00043 -0.00016 -0.00058 2.07470 A22 2.13840 0.00017 0.00055 0.00034 0.00089 2.13929 A23 2.11634 -0.00026 -0.00097 -0.00050 -0.00147 2.11488 A24 2.02830 0.00008 0.00042 0.00021 0.00063 2.02892 D1 3.12010 0.00014 0.00455 -0.00152 0.00302 3.12312 D2 -0.03806 0.00002 -0.00067 0.00048 -0.00019 -0.03825 D3 -0.00220 0.00001 0.00423 -0.00493 -0.00071 -0.00290 D4 3.12283 -0.00011 -0.00099 -0.00293 -0.00392 3.11891 D5 2.11018 0.00031 0.01301 0.01234 0.02536 2.13553 D6 -2.17363 0.00011 0.01273 0.01190 0.02463 -2.14900 D7 -0.05815 0.00009 0.00975 0.01333 0.02308 -0.03507 D8 -1.04730 0.00019 0.00802 0.01426 0.02228 -1.02502 D9 0.95207 -0.00001 0.00774 0.01382 0.02156 0.97363 D10 3.06755 -0.00003 0.00476 0.01525 0.02000 3.08756 D11 -0.83127 0.00007 0.00056 -0.01039 -0.00983 -0.84110 D12 -2.83830 0.00021 -0.00036 -0.00941 -0.00978 -2.84808 D13 1.33568 0.00033 0.00282 -0.01089 -0.00808 1.32759 D14 -2.99821 -0.00019 -0.00170 -0.00989 -0.01159 -3.00979 D15 1.27795 -0.00005 -0.00262 -0.00891 -0.01153 1.26642 D16 -0.83126 0.00007 0.00056 -0.01040 -0.00984 -0.84110 D17 1.27795 -0.00005 -0.00262 -0.00892 -0.01154 1.26641 D18 -0.72908 0.00010 -0.00354 -0.00794 -0.01148 -0.74056 D19 -2.83829 0.00021 -0.00036 -0.00942 -0.00979 -2.84808 D20 3.06757 -0.00003 0.00473 0.01527 0.02000 3.08757 D21 -0.05813 0.00009 0.00971 0.01336 0.02308 -0.03505 D22 -1.04728 0.00019 0.00800 0.01428 0.02228 -1.02501 D23 2.11020 0.00031 0.01298 0.01237 0.02535 2.13555 D24 0.95209 -0.00001 0.00772 0.01384 0.02155 0.97364 D25 -2.17360 0.00011 0.01270 0.01192 0.02462 -2.14898 D26 -0.03807 0.00002 -0.00067 0.00048 -0.00018 -0.03825 D27 3.12282 -0.00011 -0.00099 -0.00292 -0.00391 3.11891 D28 3.12009 0.00015 0.00455 -0.00151 0.00303 3.12313 D29 -0.00220 0.00001 0.00422 -0.00492 -0.00070 -0.00290 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.062988 0.001800 NO RMS Displacement 0.015811 0.001200 NO Predicted change in Energy=-2.177422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475092 3.074873 1.294621 2 1 0 -2.480944 3.124776 1.662054 3 1 0 -0.697028 3.123270 2.032727 4 6 0 -1.193103 2.977129 0.013192 5 1 0 -0.160312 2.948527 -0.291372 6 6 0 -2.177112 2.872570 -1.133584 7 1 0 -2.003351 3.689625 -1.828495 8 1 0 -1.944556 1.960482 -1.678228 9 6 0 -3.668472 2.833598 -0.753276 10 1 0 -3.819541 2.106372 0.039815 11 1 0 -4.225063 2.462784 -1.610790 12 6 0 -4.293137 4.151736 -0.345103 13 1 0 -5.348431 4.091229 -0.137911 14 6 0 -3.691941 5.317809 -0.245260 15 1 0 -2.641929 5.442759 -0.421611 16 1 0 -4.234768 6.200744 0.034542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072024 0.000000 3 H 1.073557 1.822020 0.000000 4 C 1.315725 2.097398 2.084699 0.000000 5 H 2.063973 3.038465 2.391659 1.077143 0.000000 6 C 2.535732 2.823387 3.504144 1.514695 2.186910 7 H 3.226583 3.568064 4.115371 2.134471 2.511727 8 H 3.209376 3.577817 4.084065 2.111671 2.466400 9 C 3.010485 2.707181 4.083529 2.595289 3.540304 10 H 2.830014 2.336803 3.841337 2.767147 3.769466 11 H 4.047025 3.767186 5.114537 3.477736 4.301048 12 C 3.433615 2.892641 4.432135 3.334409 4.304747 13 H 4.252986 3.520851 5.223425 4.304742 5.314688 14 C 3.509476 3.148612 4.356000 3.433623 4.253003 15 H 3.148626 3.120996 3.896979 2.892659 3.520878 16 H 4.355994 3.896957 5.096979 4.432141 5.223441 6 7 8 9 10 6 C 0.000000 7 H 1.086588 0.000000 8 H 1.087486 1.736656 0.000000 9 C 1.539581 2.159052 2.142371 0.000000 10 H 2.159051 3.048905 2.547259 1.086588 0.000000 11 H 2.142372 2.547261 2.336144 1.087486 1.736656 12 C 2.595290 2.767149 3.477736 1.514695 2.134472 13 H 3.540305 3.769472 4.301049 2.186910 2.511722 14 C 3.010485 2.830009 4.047023 2.535732 3.226589 15 H 2.707181 2.336788 3.767183 2.823387 3.568075 16 H 4.083529 3.841334 5.114536 3.504144 4.115376 11 12 13 14 15 11 H 0.000000 12 C 2.111671 0.000000 13 H 2.466406 1.077143 0.000000 14 C 3.209370 1.315725 2.063973 0.000000 15 H 3.577807 2.097398 3.038465 1.072024 0.000000 16 H 4.084061 2.084699 2.391661 1.073557 1.822019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658784 -0.996892 0.572301 2 1 0 -0.875171 -1.128271 1.291972 3 1 0 -2.471393 -1.696686 0.622095 4 6 0 -1.632581 -0.047277 -0.338015 5 1 0 -2.443996 0.019676 -1.043253 6 6 0 -0.573862 1.021725 -0.513089 7 1 0 -0.161021 0.954225 -1.515924 8 1 0 -1.074293 1.985686 -0.458571 9 6 0 0.573860 1.021725 0.513090 10 1 0 0.161017 0.954230 1.515925 11 1 0 1.074293 1.985685 0.458570 12 6 0 1.632577 -0.047278 0.338020 13 1 0 2.443983 0.019665 1.043269 14 6 0 1.658790 -0.996883 -0.572307 15 1 0 0.875187 -1.128251 -1.291991 16 1 0 2.471397 -1.696680 -0.622098 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2966733 2.5983814 2.1661926 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 223.7984418019 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002025 -0.000001 Ang= 0.23 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=4723737. 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) = -231.687714549 A.U. after 10 cycles NFock= 10 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 -0.000061578 -0.000204320 0.000206726 2 1 0.000064558 0.000066520 -0.000032358 3 1 0.000010168 0.000049785 -0.000002006 4 6 0.000098736 0.000123274 -0.000087141 5 1 -0.000004224 -0.000001121 -0.000028040 6 6 -0.000134704 0.000058131 0.000024244 7 1 0.000013968 -0.000062986 -0.000001001 8 1 -0.000027060 -0.000093479 -0.000012534 9 6 0.000146097 -0.000013044 0.000024559 10 1 -0.000027640 0.000009366 -0.000057400 11 1 0.000001640 -0.000007483 -0.000097725 12 6 -0.000086966 -0.000076599 0.000138160 13 1 -0.000003173 -0.000027950 -0.000003624 14 6 0.000063196 0.000209961 -0.000200749 15 1 -0.000053953 -0.000024584 0.000078391 16 1 0.000000935 -0.000005472 0.000050495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209961 RMS 0.000084108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220850 RMS 0.000068393 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 3 5 6 7 8 9 10 DE= -2.63D-05 DEPred=-2.18D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 1.2000D+00 2.5753D-01 Trust test= 1.21D+00 RLast= 8.58D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00218 0.00237 0.01190 0.01265 0.01985 Eigenvalues --- 0.02681 0.02682 0.02826 0.03521 0.04427 Eigenvalues --- 0.05098 0.05207 0.05248 0.09844 0.10096 Eigenvalues --- 0.13187 0.14566 0.15240 0.15998 0.16000 Eigenvalues --- 0.16000 0.16095 0.16211 0.21998 0.22000 Eigenvalues --- 0.22162 0.25972 0.28519 0.28893 0.36603 Eigenvalues --- 0.37010 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37332 0.37978 0.42164 Eigenvalues --- 0.53930 0.73486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.18475471D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16035 -0.12139 -0.08149 0.03400 0.00853 Iteration 1 RMS(Cart)= 0.00331445 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02583 -0.00007 -0.00002 -0.00015 -0.00017 2.02566 R2 2.02873 0.00001 0.00000 0.00002 0.00002 2.02875 R3 2.48636 0.00016 -0.00002 0.00026 0.00024 2.48660 R4 2.03550 0.00000 0.00007 -0.00005 0.00003 2.03553 R5 2.86236 0.00012 0.00016 0.00010 0.00026 2.86262 R6 2.05335 -0.00004 -0.00009 -0.00009 -0.00017 2.05318 R7 2.05505 0.00008 0.00005 0.00019 0.00024 2.05529 R8 2.90939 -0.00006 0.00013 -0.00053 -0.00040 2.90899 R9 2.05335 -0.00004 -0.00009 -0.00009 -0.00017 2.05318 R10 2.05505 0.00008 0.00005 0.00019 0.00024 2.05529 R11 2.86236 0.00012 0.00016 0.00010 0.00026 2.86262 R12 2.03550 0.00000 0.00007 -0.00005 0.00003 2.03553 R13 2.48636 0.00016 -0.00002 0.00026 0.00024 2.48660 R14 2.02583 -0.00007 -0.00002 -0.00015 -0.00017 2.02566 R15 2.02873 0.00001 0.00000 0.00002 0.00002 2.02875 A1 2.02892 0.00001 0.00011 0.00000 0.00010 2.02903 A2 2.13929 0.00000 0.00022 -0.00027 -0.00006 2.13923 A3 2.11488 -0.00001 -0.00033 0.00023 -0.00010 2.11478 A4 2.07470 -0.00002 -0.00009 0.00014 0.00005 2.07476 A5 2.21838 0.00010 0.00054 -0.00020 0.00035 2.21873 A6 1.98995 -0.00008 -0.00046 0.00003 -0.00044 1.98952 A7 1.90540 -0.00007 0.00005 -0.00006 -0.00001 1.90539 A8 1.87355 -0.00005 -0.00059 0.00032 -0.00027 1.87328 A9 2.03088 0.00022 0.00055 0.00032 0.00087 2.03175 A10 1.85060 0.00003 0.00002 -0.00012 -0.00010 1.85050 A11 1.90913 -0.00004 0.00040 -0.00019 0.00021 1.90935 A12 1.88560 -0.00010 -0.00051 -0.00029 -0.00080 1.88480 A13 1.90913 -0.00004 0.00041 -0.00019 0.00022 1.90935 A14 1.88560 -0.00010 -0.00051 -0.00029 -0.00080 1.88480 A15 2.03088 0.00022 0.00055 0.00032 0.00087 2.03175 A16 1.85060 0.00003 0.00002 -0.00012 -0.00010 1.85050 A17 1.90541 -0.00007 0.00005 -0.00006 -0.00001 1.90539 A18 1.87355 -0.00005 -0.00059 0.00032 -0.00027 1.87328 A19 1.98995 -0.00008 -0.00046 0.00003 -0.00044 1.98951 A20 2.21838 0.00010 0.00054 -0.00020 0.00035 2.21873 A21 2.07470 -0.00002 -0.00009 0.00014 0.00005 2.07476 A22 2.13929 0.00000 0.00022 -0.00027 -0.00006 2.13923 A23 2.11488 -0.00001 -0.00033 0.00023 -0.00010 2.11478 A24 2.02892 0.00001 0.00011 0.00000 0.00010 2.02903 D1 3.12312 -0.00005 0.00049 -0.00165 -0.00116 3.12196 D2 -0.03825 -0.00007 0.00017 -0.00367 -0.00350 -0.04175 D3 -0.00290 0.00005 0.00020 0.00230 0.00250 -0.00040 D4 3.11891 0.00003 -0.00011 0.00028 0.00017 3.11908 D5 2.13553 0.00005 0.00476 0.00328 0.00803 2.14357 D6 -2.14900 0.00002 0.00450 0.00327 0.00777 -2.14123 D7 -0.03507 0.00000 0.00375 0.00334 0.00709 -0.02798 D8 -1.02502 0.00003 0.00446 0.00134 0.00580 -1.01922 D9 0.97363 0.00000 0.00420 0.00133 0.00554 0.97916 D10 3.08756 -0.00002 0.00345 0.00141 0.00486 3.09242 D11 -0.84110 -0.00002 -0.00262 -0.00243 -0.00506 -0.84616 D12 -2.84808 0.00002 -0.00259 -0.00203 -0.00462 -2.85270 D13 1.32759 0.00002 -0.00179 -0.00244 -0.00423 1.32336 D14 -3.00979 -0.00006 -0.00345 -0.00243 -0.00589 -3.01568 D15 1.26642 -0.00002 -0.00342 -0.00203 -0.00545 1.26097 D16 -0.84110 -0.00002 -0.00262 -0.00244 -0.00506 -0.84616 D17 1.26641 -0.00002 -0.00342 -0.00203 -0.00545 1.26097 D18 -0.74056 0.00002 -0.00338 -0.00163 -0.00501 -0.74557 D19 -2.84808 0.00002 -0.00259 -0.00203 -0.00462 -2.85270 D20 3.08757 -0.00002 0.00345 0.00140 0.00484 3.09242 D21 -0.03505 0.00000 0.00375 0.00333 0.00707 -0.02798 D22 -1.02501 0.00003 0.00445 0.00133 0.00579 -1.01922 D23 2.13555 0.00005 0.00475 0.00326 0.00801 2.14357 D24 0.97364 0.00000 0.00420 0.00132 0.00552 0.97916 D25 -2.14898 0.00002 0.00450 0.00325 0.00775 -2.14123 D26 -0.03825 -0.00007 0.00018 -0.00367 -0.00350 -0.04175 D27 3.11891 0.00003 -0.00011 0.00028 0.00017 3.11908 D28 3.12313 -0.00005 0.00049 -0.00166 -0.00117 3.12196 D29 -0.00290 0.00005 0.00020 0.00230 0.00250 -0.00040 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.010176 0.001800 NO RMS Displacement 0.003315 0.001200 NO Predicted change in Energy=-1.712312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474488 3.072029 1.295911 2 1 0 -2.480167 3.119391 1.663895 3 1 0 -0.696035 3.122639 2.033472 4 6 0 -1.192964 2.978560 0.013933 5 1 0 -0.160280 2.953428 -0.291353 6 6 0 -2.177005 2.871850 -1.132801 7 1 0 -2.002124 3.686584 -1.830010 8 1 0 -1.945070 1.957861 -1.674768 9 6 0 -3.668544 2.834462 -0.753900 10 1 0 -3.821751 2.105537 0.037094 11 1 0 -4.224321 2.466311 -1.613246 12 6 0 -4.292769 4.152325 -0.343650 13 1 0 -5.347365 4.090702 -0.133181 14 6 0 -3.692827 5.319518 -0.247787 15 1 0 -2.643410 5.445326 -0.426502 16 1 0 -4.235662 6.201761 0.034213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071935 0.000000 3 H 1.073567 1.822010 0.000000 4 C 1.315850 2.097403 2.084762 0.000000 5 H 2.064126 3.038489 2.391752 1.077157 0.000000 6 C 2.536187 2.823951 3.504490 1.514834 2.186748 7 H 3.229158 3.571779 4.117085 2.134517 2.509456 8 H 3.207453 3.575214 4.082626 2.111682 2.467887 9 C 3.011983 2.709088 4.085131 2.595926 3.540624 10 H 2.833438 2.339708 3.845792 2.770059 3.772686 11 H 4.048662 3.769382 5.116455 3.478396 4.301292 12 C 3.434808 2.895292 4.432545 3.333824 4.303203 13 H 4.251961 3.520477 5.221724 4.303202 5.312651 14 C 3.515003 3.156840 4.360182 3.434808 4.251961 15 H 3.156838 3.131514 3.903667 2.895291 3.520476 16 H 4.360182 3.903669 5.099705 4.432545 5.221724 6 7 8 9 10 6 C 0.000000 7 H 1.086496 0.000000 8 H 1.087611 1.736617 0.000000 9 C 1.539369 2.158954 2.141680 0.000000 10 H 2.158953 3.049069 2.544447 1.086496 0.000000 11 H 2.141680 2.544447 2.336084 1.087611 1.736617 12 C 2.595926 2.770060 3.478396 1.514834 2.134517 13 H 3.540625 3.772687 4.301291 2.186748 2.509456 14 C 3.011984 2.833440 4.048663 2.536187 3.229157 15 H 2.709090 2.339712 3.769384 2.823951 3.571777 16 H 4.085132 3.845794 5.116456 3.504490 4.117084 11 12 13 14 15 11 H 0.000000 12 C 2.111682 0.000000 13 H 2.467886 1.077157 0.000000 14 C 3.207453 1.315850 2.064126 0.000000 15 H 3.575216 2.097404 3.038489 1.071935 0.000000 16 H 4.082626 2.084762 2.391752 1.073567 1.822010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661448 -0.995869 0.573062 2 1 0 -0.879936 -1.125987 1.295110 3 1 0 -2.473236 -1.696804 0.620361 4 6 0 -1.631911 -0.048623 -0.339797 5 1 0 -2.440805 0.016564 -1.048110 6 6 0 -0.574057 1.021784 -0.512711 7 1 0 -0.161874 0.957308 -1.515917 8 1 0 -1.075570 1.985167 -0.455491 9 6 0 0.574057 1.021783 0.512711 10 1 0 0.161873 0.957306 1.515916 11 1 0 1.075569 1.985167 0.455492 12 6 0 1.631911 -0.048622 0.339797 13 1 0 2.440805 0.016564 1.048110 14 6 0 1.661448 -0.995869 -0.573062 15 1 0 0.879936 -1.125989 -1.295108 16 1 0 2.473237 -1.696803 -0.620361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2954334 2.5951496 2.1649834 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 223.7528889510 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000319 0.000001 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687715970 A.U. after 9 cycles NFock= 9 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 0.000007795 0.000140453 -0.000055044 2 1 -0.000017124 -0.000038084 -0.000001088 3 1 -0.000005617 -0.000043989 0.000003805 4 6 0.000005722 -0.000089206 0.000018912 5 1 -0.000004624 0.000026984 -0.000003925 6 6 -0.000032062 0.000034692 0.000047071 7 1 0.000007855 0.000006642 -0.000012758 8 1 0.000010064 -0.000022559 -0.000004091 9 6 0.000049476 0.000034401 0.000028409 10 1 -0.000009085 -0.000011439 0.000007563 11 1 -0.000015527 0.000000832 -0.000019557 12 6 -0.000020666 0.000029784 -0.000083724 13 1 0.000009435 -0.000007882 0.000024610 14 6 0.000010681 -0.000067517 0.000134774 15 1 0.000007315 -0.000000572 -0.000041262 16 1 -0.000003636 0.000007458 -0.000043695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140453 RMS 0.000041328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057156 RMS 0.000023112 Search for a local minimum. Step number 11 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 3 5 6 7 8 9 10 11 DE= -1.42D-06 DEPred=-1.71D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.2000D+00 8.4837D-02 Trust test= 8.30D-01 RLast= 2.83D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00176 0.00237 0.01106 0.01265 0.02545 Eigenvalues --- 0.02681 0.02682 0.02812 0.03516 0.04677 Eigenvalues --- 0.05174 0.05207 0.05273 0.09851 0.10108 Eigenvalues --- 0.13192 0.14383 0.15230 0.15975 0.15998 Eigenvalues --- 0.16000 0.16000 0.16256 0.21999 0.22001 Eigenvalues --- 0.22373 0.25788 0.28519 0.28868 0.36595 Eigenvalues --- 0.37018 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37378 0.37825 0.42438 Eigenvalues --- 0.53930 0.74513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.84378393D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72715 0.35766 -0.11619 0.01238 0.01900 Iteration 1 RMS(Cart)= 0.00065168 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02566 0.00001 0.00003 -0.00001 0.00001 2.02568 R2 2.02875 0.00000 0.00000 0.00000 0.00000 2.02875 R3 2.48660 -0.00004 -0.00011 0.00005 -0.00006 2.48653 R4 2.03553 0.00000 0.00003 -0.00004 -0.00001 2.03552 R5 2.86262 -0.00004 -0.00005 -0.00001 -0.00006 2.86256 R6 2.05318 0.00001 0.00001 0.00003 0.00004 2.05322 R7 2.05529 0.00002 -0.00003 0.00011 0.00007 2.05536 R8 2.90899 -0.00003 0.00010 -0.00015 -0.00006 2.90893 R9 2.05318 0.00001 0.00001 0.00003 0.00004 2.05322 R10 2.05529 0.00002 -0.00003 0.00011 0.00007 2.05536 R11 2.86262 -0.00004 -0.00005 -0.00001 -0.00006 2.86256 R12 2.03553 0.00000 0.00003 -0.00004 -0.00001 2.03552 R13 2.48660 -0.00004 -0.00011 0.00005 -0.00006 2.48653 R14 2.02566 0.00001 0.00003 -0.00001 0.00001 2.02568 R15 2.02875 0.00000 0.00000 0.00000 0.00000 2.02875 A1 2.02903 0.00000 0.00000 0.00002 0.00001 2.02904 A2 2.13923 -0.00001 0.00009 -0.00014 -0.00005 2.13918 A3 2.11478 0.00001 -0.00007 0.00013 0.00006 2.11484 A4 2.07476 0.00003 -0.00004 0.00013 0.00009 2.07485 A5 2.21873 -0.00006 0.00010 -0.00019 -0.00009 2.21864 A6 1.98952 0.00003 -0.00005 0.00007 0.00001 1.98953 A7 1.90539 0.00000 -0.00002 0.00002 0.00000 1.90539 A8 1.87328 0.00001 -0.00010 0.00006 -0.00004 1.87324 A9 2.03175 -0.00003 0.00009 -0.00005 0.00004 2.03178 A10 1.85050 0.00000 0.00003 -0.00005 -0.00003 1.85048 A11 1.90935 0.00002 -0.00005 0.00012 0.00007 1.90942 A12 1.88480 0.00001 0.00005 -0.00009 -0.00004 1.88476 A13 1.90935 0.00002 -0.00005 0.00012 0.00007 1.90942 A14 1.88480 0.00001 0.00005 -0.00009 -0.00004 1.88476 A15 2.03175 -0.00003 0.00009 -0.00006 0.00003 2.03178 A16 1.85050 0.00000 0.00003 -0.00005 -0.00003 1.85048 A17 1.90539 0.00000 -0.00002 0.00002 0.00000 1.90539 A18 1.87328 0.00001 -0.00010 0.00006 -0.00004 1.87324 A19 1.98951 0.00003 -0.00005 0.00007 0.00001 1.98953 A20 2.21873 -0.00006 0.00010 -0.00019 -0.00009 2.21864 A21 2.07476 0.00003 -0.00004 0.00013 0.00009 2.07485 A22 2.13923 -0.00001 0.00009 -0.00014 -0.00005 2.13918 A23 2.11478 0.00001 -0.00007 0.00013 0.00006 2.11484 A24 2.02903 0.00000 0.00000 0.00002 0.00001 2.02904 D1 3.12196 0.00002 0.00042 -0.00011 0.00031 3.12227 D2 -0.04175 0.00004 0.00102 0.00008 0.00110 -0.04065 D3 -0.00040 -0.00005 -0.00086 -0.00040 -0.00126 -0.00165 D4 3.11908 -0.00003 -0.00026 -0.00021 -0.00047 3.11861 D5 2.14357 -0.00001 -0.00069 0.00116 0.00047 2.14404 D6 -2.14123 -0.00001 -0.00072 0.00113 0.00041 -2.14082 D7 -0.02798 -0.00001 -0.00067 0.00102 0.00035 -0.02763 D8 -1.01922 0.00001 -0.00012 0.00134 0.00122 -1.01800 D9 0.97916 0.00001 -0.00015 0.00131 0.00116 0.98033 D10 3.09242 0.00001 -0.00010 0.00120 0.00110 3.09352 D11 -0.84616 -0.00001 -0.00011 -0.00080 -0.00091 -0.84706 D12 -2.85270 -0.00002 -0.00014 -0.00075 -0.00089 -2.85358 D13 1.32336 -0.00002 -0.00011 -0.00071 -0.00082 1.32254 D14 -3.01568 0.00000 -0.00011 -0.00088 -0.00099 -3.01667 D15 1.26097 0.00000 -0.00014 -0.00083 -0.00097 1.26000 D16 -0.84616 -0.00001 -0.00011 -0.00080 -0.00090 -0.84706 D17 1.26097 0.00000 -0.00014 -0.00083 -0.00097 1.26000 D18 -0.74557 -0.00001 -0.00017 -0.00078 -0.00095 -0.74652 D19 -2.85270 -0.00002 -0.00014 -0.00075 -0.00089 -2.85358 D20 3.09242 0.00001 -0.00010 0.00119 0.00110 3.09351 D21 -0.02798 -0.00001 -0.00067 0.00101 0.00035 -0.02763 D22 -1.01922 0.00001 -0.00011 0.00133 0.00122 -1.01800 D23 2.14357 -0.00001 -0.00068 0.00115 0.00047 2.14404 D24 0.97916 0.00001 -0.00014 0.00131 0.00116 0.98033 D25 -2.14123 -0.00001 -0.00071 0.00113 0.00041 -2.14082 D26 -0.04175 0.00004 0.00102 0.00008 0.00110 -0.04065 D27 3.11908 -0.00003 -0.00026 -0.00021 -0.00048 3.11860 D28 3.12196 0.00002 0.00043 -0.00011 0.00032 3.12227 D29 -0.00040 -0.00005 -0.00086 -0.00040 -0.00125 -0.00165 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002309 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-2.185890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474821 3.072504 1.295828 2 1 0 -2.480613 3.118698 1.663670 3 1 0 -0.696540 3.123026 2.033574 4 6 0 -1.193090 2.978854 0.013941 5 1 0 -0.160386 2.954650 -0.291333 6 6 0 -2.177017 2.871677 -1.132805 7 1 0 -2.001975 3.686055 -1.830420 8 1 0 -1.945056 1.957376 -1.674313 9 6 0 -3.668573 2.834476 -0.754071 10 1 0 -3.822111 2.105233 0.036593 11 1 0 -4.224331 2.466810 -1.613686 12 6 0 -4.292582 4.152270 -0.343395 13 1 0 -5.346987 4.090558 -0.132025 14 6 0 -3.692427 5.319308 -0.247412 15 1 0 -2.643199 5.445086 -0.427297 16 1 0 -4.235073 6.201703 0.034470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071941 0.000000 3 H 1.073566 1.822022 0.000000 4 C 1.315818 2.097350 2.084770 0.000000 5 H 2.064149 3.038487 2.391863 1.077152 0.000000 6 C 2.536073 2.823731 3.504418 1.514802 2.186724 7 H 3.229204 3.572065 4.117233 2.134501 2.509022 8 H 3.207237 3.574580 4.082397 2.111652 2.468246 9 C 3.011858 2.708782 4.084998 2.595901 3.540614 10 H 2.833911 2.339681 3.846171 2.770465 3.773232 11 H 4.048696 3.769161 5.116487 3.478474 4.301425 12 C 3.434053 2.894791 4.431799 3.333383 4.302563 13 H 4.250749 3.519252 5.220402 4.302564 5.311921 14 C 3.513900 3.156488 4.359116 3.434053 4.250748 15 H 3.156487 3.132197 3.903503 2.894790 3.519250 16 H 4.359117 3.903504 5.098616 4.431799 5.220401 6 7 8 9 10 6 C 0.000000 7 H 1.086516 0.000000 8 H 1.087650 1.736646 0.000000 9 C 1.539339 2.158996 2.141649 0.000000 10 H 2.158996 3.049201 2.544091 1.086516 0.000000 11 H 2.141649 2.544090 2.336299 1.087650 1.736646 12 C 2.595901 2.770465 3.478474 1.514802 2.134501 13 H 3.540614 3.773231 4.301425 2.186724 2.509023 14 C 3.011858 2.833911 4.048696 2.536073 3.229204 15 H 2.708782 2.339681 3.769161 2.823731 3.572064 16 H 4.084997 3.846170 5.116487 3.504418 4.117233 11 12 13 14 15 11 H 0.000000 12 C 2.111652 0.000000 13 H 2.468245 1.077152 0.000000 14 C 3.207237 1.315818 2.064149 0.000000 15 H 3.574580 2.097350 3.038487 1.071941 0.000000 16 H 4.082396 2.084770 2.391863 1.073566 1.822022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660855 -0.996012 0.573094 2 1 0 -0.879691 -1.125229 1.295689 3 1 0 -2.472580 -1.696994 0.620742 4 6 0 -1.631704 -0.048746 -0.339712 5 1 0 -2.440254 0.015810 -1.048468 6 6 0 -0.574187 1.021960 -0.512543 7 1 0 -0.162324 0.957990 -1.515935 8 1 0 -1.075976 1.985214 -0.454807 9 6 0 0.574187 1.021960 0.512543 10 1 0 0.162324 0.957990 1.515935 11 1 0 1.075976 1.985213 0.454807 12 6 0 1.631704 -0.048746 0.339712 13 1 0 2.440255 0.015811 1.048467 14 6 0 1.660854 -0.996013 -0.573093 15 1 0 0.879690 -1.125230 -1.295688 16 1 0 2.472580 -1.696994 -0.620742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945295 2.5960976 2.1654859 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 223.7622854859 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\react_gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716161 A.U. after 7 cycles NFock= 7 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 -0.000001347 -0.000007874 -0.000003056 2 1 -0.000005855 0.000003543 -0.000000742 3 1 -0.000003480 0.000003228 -0.000001160 4 6 0.000012003 0.000007792 -0.000008697 5 1 -0.000001187 -0.000002015 0.000002493 6 6 -0.000015868 -0.000000212 0.000012174 7 1 -0.000001572 0.000000239 -0.000000091 8 1 0.000002564 -0.000001107 -0.000000791 9 6 0.000017901 0.000008228 -0.000003375 10 1 0.000001516 -0.000000483 -0.000000174 11 1 -0.000002861 -0.000000086 -0.000000482 12 6 -0.000011716 -0.000006590 0.000009936 13 1 0.000001298 0.000002382 -0.000002075 14 6 -0.000001236 -0.000002314 -0.000008181 15 1 0.000006114 -0.000002452 0.000001974 16 1 0.000003724 -0.000002279 0.000002244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017901 RMS 0.000005941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025953 RMS 0.000006979 Search for a local minimum. Step number 12 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 3 5 6 7 8 9 10 11 12 DE= -1.91D-07 DEPred=-2.19D-07 R= 8.73D-01 Trust test= 8.73D-01 RLast= 4.80D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 0 0 Eigenvalues --- 0.00191 0.00237 0.01094 0.01265 0.02681 Eigenvalues --- 0.02682 0.02719 0.02852 0.03516 0.05094 Eigenvalues --- 0.05206 0.05213 0.05470 0.09852 0.10114 Eigenvalues --- 0.13192 0.14448 0.15248 0.15987 0.15998 Eigenvalues --- 0.16000 0.16000 0.16282 0.21872 0.21999 Eigenvalues --- 0.22001 0.26044 0.28519 0.28843 0.36577 Eigenvalues --- 0.37035 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37399 0.37734 0.42042 Eigenvalues --- 0.53930 0.74577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.21374096D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04565 -0.01424 -0.05094 0.01734 0.00219 Iteration 1 RMS(Cart)= 0.00023172 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02568 0.00001 0.00000 0.00001 0.00001 2.02569 R2 2.02875 0.00000 0.00000 -0.00001 -0.00001 2.02874 R3 2.48653 0.00000 0.00001 -0.00001 0.00000 2.48653 R4 2.03552 0.00000 -0.00001 0.00000 -0.00001 2.03552 R5 2.86256 -0.00001 -0.00002 0.00001 -0.00001 2.86256 R6 2.05322 0.00000 0.00001 -0.00001 0.00000 2.05322 R7 2.05536 0.00000 0.00001 0.00000 0.00001 2.05537 R8 2.90893 -0.00001 -0.00002 -0.00001 -0.00003 2.90890 R9 2.05322 0.00000 0.00001 -0.00001 0.00000 2.05322 R10 2.05536 0.00000 0.00001 0.00000 0.00001 2.05537 R11 2.86256 -0.00001 -0.00002 0.00001 0.00000 2.86256 R12 2.03552 0.00000 -0.00001 0.00000 -0.00001 2.03552 R13 2.48653 0.00000 0.00001 -0.00001 0.00000 2.48653 R14 2.02568 0.00001 0.00000 0.00001 0.00001 2.02569 R15 2.02875 0.00000 0.00000 -0.00001 -0.00001 2.02874 A1 2.02904 0.00000 -0.00001 0.00001 0.00000 2.02904 A2 2.13918 0.00000 -0.00002 0.00000 -0.00003 2.13915 A3 2.11484 0.00000 0.00003 -0.00001 0.00002 2.11486 A4 2.07485 0.00001 0.00002 0.00001 0.00003 2.07488 A5 2.21864 -0.00003 -0.00004 -0.00006 -0.00010 2.21854 A6 1.98953 0.00001 0.00002 0.00004 0.00006 1.98959 A7 1.90539 0.00000 0.00001 0.00000 0.00001 1.90540 A8 1.87324 0.00001 0.00003 -0.00003 0.00000 1.87323 A9 2.03178 -0.00001 -0.00002 0.00001 -0.00001 2.03177 A10 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A11 1.90942 0.00000 -0.00001 -0.00001 -0.00002 1.90940 A12 1.88476 0.00000 0.00000 0.00002 0.00003 1.88478 A13 1.90942 0.00000 -0.00001 -0.00001 -0.00002 1.90940 A14 1.88476 0.00000 0.00000 0.00002 0.00003 1.88478 A15 2.03178 -0.00001 -0.00002 0.00001 -0.00001 2.03177 A16 1.85048 0.00000 -0.00001 0.00001 0.00000 1.85048 A17 1.90539 0.00000 0.00001 0.00000 0.00001 1.90540 A18 1.87324 0.00001 0.00003 -0.00003 0.00000 1.87323 A19 1.98953 0.00001 0.00002 0.00004 0.00006 1.98959 A20 2.21864 -0.00003 -0.00004 -0.00006 -0.00010 2.21854 A21 2.07485 0.00001 0.00002 0.00001 0.00003 2.07488 A22 2.13918 0.00000 -0.00002 0.00000 -0.00003 2.13915 A23 2.11484 0.00000 0.00003 -0.00001 0.00002 2.11486 A24 2.02904 0.00000 -0.00001 0.00001 0.00000 2.02904 D1 3.12227 0.00000 -0.00008 0.00006 -0.00002 3.12225 D2 -0.04065 0.00000 -0.00006 -0.00001 -0.00007 -0.04072 D3 -0.00165 0.00000 0.00003 0.00007 0.00009 -0.00156 D4 3.11861 0.00000 0.00005 -0.00001 0.00004 3.11865 D5 2.14404 0.00000 -0.00026 0.00011 -0.00015 2.14389 D6 -2.14082 0.00000 -0.00026 0.00011 -0.00015 -2.14097 D7 -0.02763 0.00000 -0.00024 0.00012 -0.00012 -0.02775 D8 -1.01800 0.00000 -0.00024 0.00004 -0.00020 -1.01820 D9 0.98033 0.00000 -0.00023 0.00004 -0.00020 0.98013 D10 3.09352 0.00000 -0.00022 0.00005 -0.00017 3.09334 D11 -0.84706 0.00000 -0.00002 -0.00006 -0.00009 -0.84715 D12 -2.85358 0.00000 -0.00001 -0.00008 -0.00009 -2.85367 D13 1.32254 -0.00001 -0.00003 -0.00006 -0.00010 1.32245 D14 -3.01667 0.00000 -0.00001 -0.00006 -0.00007 -3.01674 D15 1.26000 0.00000 0.00000 -0.00008 -0.00008 1.25992 D16 -0.84706 0.00000 -0.00002 -0.00006 -0.00009 -0.84715 D17 1.26000 0.00000 0.00000 -0.00008 -0.00008 1.25992 D18 -0.74652 0.00000 0.00002 -0.00010 -0.00008 -0.74660 D19 -2.85358 0.00000 -0.00001 -0.00008 -0.00009 -2.85367 D20 3.09351 0.00000 -0.00022 0.00005 -0.00017 3.09334 D21 -0.02763 0.00000 -0.00024 0.00012 -0.00012 -0.02775 D22 -1.01800 0.00000 -0.00024 0.00004 -0.00020 -1.01820 D23 2.14404 0.00000 -0.00026 0.00011 -0.00015 2.14389 D24 0.98033 0.00000 -0.00023 0.00004 -0.00020 0.98013 D25 -2.14082 0.00000 -0.00026 0.00011 -0.00015 -2.14097 D26 -0.04065 0.00000 -0.00006 -0.00001 -0.00007 -0.04072 D27 3.11860 0.00000 0.00005 0.00000 0.00005 3.11865 D28 3.12227 0.00000 -0.00008 0.00006 -0.00002 3.12225 D29 -0.00165 0.00000 0.00003 0.00007 0.00009 -0.00156 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-7.636382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2553 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5661 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1715 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8799 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1186 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9915 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1708 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.3286 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4126 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0245 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4016 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9885 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4017 -DE/DX = 0.0 ! ! A14 A(6,9,11) 107.9885 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4126 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0245 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1708 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.3286 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9915 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1186 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8799 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5661 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1715 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2553 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.8931 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -2.3292 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0948 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.6829 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8443 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6599 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5831 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.3272 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1686 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2454 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -48.5332 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -163.4981 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7761 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -172.8424 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 72.1926 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5332 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 72.1926 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -42.7724 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.4981 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2453 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5831 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -58.3273 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.8442 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.1686 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.6599 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.3293 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.6829 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.8931 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474821 3.072504 1.295828 2 1 0 -2.480613 3.118698 1.663670 3 1 0 -0.696540 3.123026 2.033574 4 6 0 -1.193090 2.978854 0.013941 5 1 0 -0.160386 2.954650 -0.291333 6 6 0 -2.177017 2.871677 -1.132805 7 1 0 -2.001975 3.686055 -1.830420 8 1 0 -1.945056 1.957376 -1.674313 9 6 0 -3.668573 2.834476 -0.754071 10 1 0 -3.822111 2.105233 0.036593 11 1 0 -4.224331 2.466810 -1.613686 12 6 0 -4.292582 4.152270 -0.343395 13 1 0 -5.346987 4.090558 -0.132025 14 6 0 -3.692427 5.319308 -0.247412 15 1 0 -2.643199 5.445086 -0.427297 16 1 0 -4.235073 6.201703 0.034470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071941 0.000000 3 H 1.073566 1.822022 0.000000 4 C 1.315818 2.097350 2.084770 0.000000 5 H 2.064149 3.038487 2.391863 1.077152 0.000000 6 C 2.536073 2.823731 3.504418 1.514802 2.186724 7 H 3.229204 3.572065 4.117233 2.134501 2.509022 8 H 3.207237 3.574580 4.082397 2.111652 2.468246 9 C 3.011858 2.708782 4.084998 2.595901 3.540614 10 H 2.833911 2.339681 3.846171 2.770465 3.773232 11 H 4.048696 3.769161 5.116487 3.478474 4.301425 12 C 3.434053 2.894791 4.431799 3.333383 4.302563 13 H 4.250749 3.519252 5.220402 4.302564 5.311921 14 C 3.513900 3.156488 4.359116 3.434053 4.250748 15 H 3.156487 3.132197 3.903503 2.894790 3.519250 16 H 4.359117 3.903504 5.098616 4.431799 5.220401 6 7 8 9 10 6 C 0.000000 7 H 1.086516 0.000000 8 H 1.087650 1.736646 0.000000 9 C 1.539339 2.158996 2.141649 0.000000 10 H 2.158996 3.049201 2.544091 1.086516 0.000000 11 H 2.141649 2.544090 2.336299 1.087650 1.736646 12 C 2.595901 2.770465 3.478474 1.514802 2.134501 13 H 3.540614 3.773231 4.301425 2.186724 2.509023 14 C 3.011858 2.833911 4.048696 2.536073 3.229204 15 H 2.708782 2.339681 3.769161 2.823731 3.572064 16 H 4.084997 3.846170 5.116487 3.504418 4.117233 11 12 13 14 15 11 H 0.000000 12 C 2.111652 0.000000 13 H 2.468245 1.077152 0.000000 14 C 3.207237 1.315818 2.064149 0.000000 15 H 3.574580 2.097350 3.038487 1.071941 0.000000 16 H 4.082396 2.084770 2.391863 1.073566 1.822022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660855 -0.996012 0.573094 2 1 0 -0.879691 -1.125229 1.295689 3 1 0 -2.472580 -1.696994 0.620742 4 6 0 -1.631704 -0.048746 -0.339712 5 1 0 -2.440254 0.015810 -1.048468 6 6 0 -0.574187 1.021960 -0.512543 7 1 0 -0.162324 0.957990 -1.515935 8 1 0 -1.075976 1.985214 -0.454807 9 6 0 0.574187 1.021960 0.512543 10 1 0 0.162324 0.957990 1.515935 11 1 0 1.075976 1.985213 0.454807 12 6 0 1.631704 -0.048746 0.339712 13 1 0 2.440255 0.015811 1.048467 14 6 0 1.660854 -0.996013 -0.573093 15 1 0 0.879690 -1.125230 -1.295688 16 1 0 2.472580 -1.696994 -0.620742 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945295 2.5960976 2.1654859 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97395 -0.88534 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65807 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58971 -0.54561 -0.53765 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36993 -0.34768 Alpha virt. eigenvalues -- 0.19446 0.19971 0.26774 0.29715 0.31369 Alpha virt. eigenvalues -- 0.32282 0.34368 0.36164 0.36918 0.38837 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51503 0.52367 Alpha virt. eigenvalues -- 0.58873 0.64708 0.85308 0.90943 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99227 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09171 1.09407 1.11294 1.11755 1.15046 Alpha virt. eigenvalues -- 1.19447 1.21598 1.33702 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38145 1.40895 1.42917 1.43967 Alpha virt. eigenvalues -- 1.44885 1.48455 1.51472 1.63179 1.65933 Alpha virt. eigenvalues -- 1.70905 1.78132 1.99484 2.04424 2.26754 Alpha virt. eigenvalues -- 2.65520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202835 0.396639 0.397008 0.548288 -0.044981 -0.069797 2 H 0.396639 0.455063 -0.021468 -0.049624 0.002265 -0.002899 3 H 0.397008 -0.021468 0.468724 -0.052364 -0.002729 0.002537 4 C 0.548288 -0.049624 -0.052364 5.255862 0.403812 0.268251 5 H -0.044981 0.002265 -0.002729 0.403812 0.465912 -0.042431 6 C -0.069797 -0.002899 0.002537 0.268251 -0.042431 5.429610 7 H 0.000875 0.000042 -0.000053 -0.048612 -0.000361 0.382912 8 H 0.001055 0.000025 -0.000058 -0.050670 -0.000822 0.390264 9 C -0.003159 -0.001315 0.000014 -0.072125 0.002273 0.257385 10 H 0.002150 0.000037 -0.000044 -0.002278 0.000023 -0.042168 11 H -0.000034 0.000093 0.000000 0.003273 -0.000028 -0.041963 12 C -0.001530 0.001306 0.000007 0.003947 -0.000068 -0.072125 13 H 0.000024 0.000027 0.000000 -0.000068 0.000000 0.002273 14 C -0.002593 0.001269 0.000034 -0.001530 0.000024 -0.003159 15 H 0.001269 0.000022 0.000010 0.001306 0.000027 -0.001315 16 H 0.000034 0.000010 0.000000 0.000007 0.000000 0.000014 7 8 9 10 11 12 1 C 0.000875 0.001055 -0.003159 0.002150 -0.000034 -0.001530 2 H 0.000042 0.000025 -0.001315 0.000037 0.000093 0.001306 3 H -0.000053 -0.000058 0.000014 -0.000044 0.000000 0.000007 4 C -0.048612 -0.050670 -0.072125 -0.002278 0.003273 0.003947 5 H -0.000361 -0.000822 0.002273 0.000023 -0.000028 -0.000068 6 C 0.382912 0.390264 0.257385 -0.042168 -0.041963 -0.072125 7 H 0.509660 -0.028478 -0.042168 0.003378 -0.001062 -0.002278 8 H -0.028478 0.506700 -0.041963 -0.001062 -0.003292 0.003273 9 C -0.042168 -0.041963 5.429610 0.382912 0.390264 0.268251 10 H 0.003378 -0.001062 0.382912 0.509660 -0.028478 -0.048612 11 H -0.001062 -0.003292 0.390264 -0.028478 0.506700 -0.050670 12 C -0.002278 0.003273 0.268251 -0.048612 -0.050670 5.255862 13 H 0.000023 -0.000028 -0.042431 -0.000361 -0.000822 0.403812 14 C 0.002150 -0.000034 -0.069797 0.000875 0.001055 0.548288 15 H 0.000037 0.000093 -0.002899 0.000042 0.000025 -0.049624 16 H -0.000044 0.000000 0.002537 -0.000053 -0.000058 -0.052364 13 14 15 16 1 C 0.000024 -0.002593 0.001269 0.000034 2 H 0.000027 0.001269 0.000022 0.000010 3 H 0.000000 0.000034 0.000010 0.000000 4 C -0.000068 -0.001530 0.001306 0.000007 5 H 0.000000 0.000024 0.000027 0.000000 6 C 0.002273 -0.003159 -0.001315 0.000014 7 H 0.000023 0.002150 0.000037 -0.000044 8 H -0.000028 -0.000034 0.000093 0.000000 9 C -0.042431 -0.069797 -0.002899 0.002537 10 H -0.000361 0.000875 0.000042 -0.000053 11 H -0.000822 0.001055 0.000025 -0.000058 12 C 0.403812 0.548288 -0.049624 -0.052364 13 H 0.465912 -0.044981 0.002265 -0.002729 14 C -0.044981 5.202835 0.396639 0.397008 15 H 0.002265 0.396639 0.455063 -0.021468 16 H -0.002729 0.397008 -0.021468 0.468724 Mulliken charges: 1 1 C -0.428082 2 H 0.218510 3 H 0.208381 4 C -0.207477 5 H 0.217083 6 C -0.457390 7 H 0.223980 8 H 0.224997 9 C -0.457390 10 H 0.223980 11 H 0.224996 12 C -0.207477 13 H 0.217083 14 C -0.428082 15 H 0.218510 16 H 0.208381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001192 4 C 0.009606 6 C -0.008414 9 C -0.008414 12 C 0.009606 14 C -0.001192 Electronic spatial extent (au): = 655.0299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4557 Z= 0.0000 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6956 YY= -38.4505 ZZ= -38.4970 XY= 0.0000 XZ= 2.1555 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1479 YY= 0.0972 ZZ= 0.0507 XY= 0.0000 XZ= 2.1555 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3632 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.0024 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.5497 YYZ= 0.0000 XYZ= 3.3122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.7769 YYYY= -243.2071 ZZZZ= -130.5654 XXXY= 0.0000 XXXZ= 19.6750 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 5.0548 ZZZY= 0.0000 XXYY= -117.4644 XXZZ= -111.0575 YYZZ= -63.4215 XXYZ= 0.0000 YYXZ= -4.3239 ZZXY= 0.0000 N-N= 2.237622854859D+02 E-N=-9.857822970406D+02 KE= 2.312700175302D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RHF|3-21G|C6H10|JAS213|01-Feb-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche1| |0,1|C,-1.4748211435,3.0725043252,1.295827646|H,-2.4806125066,3.118697 9426,1.6636698006|H,-0.6965399821,3.1230261566,2.0335742743|C,-1.19308 99625,2.9788538651,0.0139410938|H,-0.1603855092,2.954649697,-0.2913331 817|C,-2.1770167849,2.8716767513,-1.1328046131|H,-2.0019753943,3.68605 50206,-1.8304195137|H,-1.9450561487,1.9573758723,-1.6743131711|C,-3.66 85729445,2.8344755716,-0.7540706501|H,-3.8221109495,2.1052331503,0.036 5933616|H,-4.22433124,2.4668103776,-1.6136858957|C,-4.2925818788,4.152 270248,-0.343394985|H,-5.346987355,4.0905583065,-0.132024507|C,-3.6924 270147,5.3193081492,-0.247412388|H,-2.6431990163,5.4450858941,-0.42729 73458|H,-4.2350731494,6.2017034019,0.0344703949||Version=EM64W-G09RevD .01|State=1-A|HF=-231.6877162|RMSD=8.890e-009|RMSF=5.941e-006|Dipole=- 0.0301359,-0.1193125,-0.1304031|Quadrupole=1.3125778,-0.8596783,-0.452 8994,0.4463773,-0.6950522,0.7495061|PG=C01 [X(C6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 14:55:02 2016.