Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5424. 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 07-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn4.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.94121 -0.20726 -0.07546 H -2.80587 0.52117 0.69653 H -2.81168 0.25712 -1.03069 C -1.90366 -1.33273 0.09311 H -0.91789 -0.9219 0.02699 H -2.0332 -1.7971 1.04835 C -2.09846 -2.38113 -1.01797 C -1.78696 -3.67958 -0.78656 H -2.47974 -2.08436 -1.97267 H -1.9223 -4.40801 -1.55855 H -1.40567 -3.97634 0.16813 C -4.35999 -0.79855 0.01971 C -5.44104 0.00199 -0.14469 H -4.49476 -1.85257 0.14528 H -6.42569 -0.41559 -0.11342 H -5.30993 1.05164 -0.30577 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0403 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.1004 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.713 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -180.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 62.2046 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -122.2046 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -57.7954 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 117.7954 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -177.7954 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -2.2046 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 150.0 estimate D2E/DX2 ! ! D22 D(4,7,8,10) 180.0 estimate D2E/DX2 ! ! D23 D(4,7,8,11) -0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9999 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 177.804 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -2.196 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 2.196 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -177.804 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941211 -0.207261 -0.075459 2 1 0 -2.805867 0.521173 0.696530 3 1 0 -2.811677 0.257115 -1.030695 4 6 0 -1.903662 -1.332728 0.093112 5 1 0 -0.917889 -0.921899 0.026989 6 1 0 -2.033196 -1.797103 1.048348 7 6 0 -2.098456 -2.381127 -1.017975 8 6 0 -1.786957 -3.679582 -0.786565 9 1 0 -2.479744 -2.084363 -1.972674 10 1 0 -1.922301 -4.408015 -1.558554 11 1 0 -1.405667 -3.976345 0.168134 12 6 0 -4.359986 -0.798547 0.019709 13 6 0 -5.441039 0.001993 -0.144695 14 1 0 -4.494763 -1.852572 0.145277 15 1 0 -6.425694 -0.415589 -0.113421 16 1 0 -5.309929 1.051642 -0.305774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 3.444314 2.732978 1.540000 2.148263 8 C 3.727598 4.569911 4.075197 2.509019 3.003658 9 H 2.708485 3.744306 2.545589 2.272510 2.790944 10 H 4.569911 5.492083 4.778395 3.490808 3.959267 11 H 4.077159 4.739981 4.619116 2.691159 3.096367 12 C 1.540000 2.148263 2.148263 2.514809 3.444314 13 C 2.509526 2.814487 2.786329 3.788280 4.619733 14 H 2.273609 2.964947 2.943886 2.643249 3.697860 15 H 3.490912 3.825793 3.788805 4.618720 5.532810 16 H 2.692342 2.748880 2.719935 4.176959 4.826552 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.640315 1.355200 0.000000 9 H 3.067328 1.070000 2.105120 0.000000 10 H 3.691218 2.105120 1.070000 2.425200 0.000000 11 H 2.432624 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 2.948875 3.946000 3.026256 4.632654 13 C 4.034042 4.196991 5.226691 4.057543 5.816242 14 H 2.622580 2.715661 3.396838 2.932532 4.006356 15 H 4.748930 4.838032 5.711799 4.670348 6.189380 16 H 4.548184 4.754439 5.918359 4.541259 6.546246 11 12 13 14 15 11 H 0.000000 12 C 4.341478 0.000000 13 C 5.675320 1.355200 0.000000 14 H 3.748793 1.070000 2.102125 0.000000 15 H 6.161081 2.105120 1.070000 2.420814 0.000000 16 H 6.383455 2.105120 1.070000 3.049984 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 0.746624 0.947801 0.150793 2 1 0 1.261773 1.744080 -0.344647 3 1 0 0.835252 1.070263 1.210061 4 6 0 -0.741097 0.973458 -0.246231 5 1 0 -1.170996 1.910026 0.041742 6 1 0 -0.829725 0.850996 -1.305499 7 6 0 -1.482527 -0.172588 0.466832 8 6 0 -2.562591 -0.747131 -0.116202 9 1 0 -1.144910 -0.515236 1.422608 10 1 0 -3.077740 -1.543410 0.379238 11 1 0 -2.900209 -0.404482 -1.071977 12 6 0 1.365357 -0.400155 -0.263673 13 6 0 2.661585 -0.669316 0.026002 14 1 0 0.755836 -1.153507 -0.717374 15 1 0 3.081021 -1.619563 -0.230911 16 1 0 3.265589 0.068415 0.511628 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8916540 1.7884917 1.5674222 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 215.9118106023 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= 8.88D-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=4722753. 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) = -231.679511966 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17816 -11.17391 -11.16609 -11.16510 -11.16070 Alpha occ. eigenvalues -- -11.15683 -1.09554 -1.03771 -0.97260 -0.85491 Alpha occ. eigenvalues -- -0.77030 -0.75466 -0.64115 -0.62101 -0.61551 Alpha occ. eigenvalues -- -0.60363 -0.54568 -0.53436 -0.49374 -0.47749 Alpha occ. eigenvalues -- -0.46831 -0.35599 -0.34760 Alpha virt. eigenvalues -- 0.16034 0.19915 0.28893 0.29786 0.30130 Alpha virt. eigenvalues -- 0.31273 0.32889 0.35613 0.37254 0.37550 Alpha virt. eigenvalues -- 0.38818 0.39598 0.45579 0.48930 0.50422 Alpha virt. eigenvalues -- 0.55504 0.57485 0.87995 0.88875 0.93584 Alpha virt. eigenvalues -- 0.98232 0.99446 1.00843 1.02365 1.02560 Alpha virt. eigenvalues -- 1.06006 1.09861 1.09973 1.10267 1.17389 Alpha virt. eigenvalues -- 1.18749 1.21392 1.30927 1.32591 1.36132 Alpha virt. eigenvalues -- 1.36555 1.38347 1.39327 1.42330 1.42924 Alpha virt. eigenvalues -- 1.44269 1.47107 1.58645 1.63558 1.68248 Alpha virt. eigenvalues -- 1.73835 1.76402 2.02368 2.08500 2.20488 Alpha virt. eigenvalues -- 2.57351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452730 0.390109 0.388827 0.252798 -0.043091 -0.042723 2 H 0.390109 0.482796 -0.022400 -0.039157 -0.001490 -0.001586 3 H 0.388827 -0.022400 0.493834 -0.043436 -0.001513 0.003193 4 C 0.252798 -0.039157 -0.043436 5.436998 0.388456 0.391800 5 H -0.043091 -0.001490 -0.001513 0.388456 0.489666 -0.021591 6 H -0.042723 -0.001586 0.003193 0.391800 -0.021591 0.488523 7 C -0.089611 0.003912 -0.001986 0.272376 -0.045755 -0.047645 8 C 0.002726 -0.000063 0.000029 -0.084787 -0.001112 0.000039 9 H -0.002421 0.000037 0.001745 -0.032412 0.001025 0.001716 10 H -0.000077 0.000000 0.000001 0.002615 -0.000058 0.000057 11 H 0.000021 0.000001 0.000002 -0.001390 0.000260 0.001628 12 C 0.264476 -0.044657 -0.047155 -0.084711 0.004066 -0.000958 13 C -0.086892 -0.001524 -0.002095 0.003154 -0.000057 0.000015 14 H -0.032616 0.001462 0.001589 -0.005230 0.000145 0.000999 15 H 0.002517 -0.000018 -0.000016 -0.000070 0.000000 0.000000 16 H -0.001049 0.000748 0.000810 0.000003 0.000001 0.000003 7 8 9 10 11 12 1 C -0.089611 0.002726 -0.002421 -0.000077 0.000021 0.264476 2 H 0.003912 -0.000063 0.000037 0.000000 0.000001 -0.044657 3 H -0.001986 0.000029 0.001745 0.000001 0.000002 -0.047155 4 C 0.272376 -0.084787 -0.032412 0.002615 -0.001390 -0.084711 5 H -0.045755 -0.001112 0.001025 -0.000058 0.000260 0.004066 6 H -0.047645 0.000039 0.001716 0.000057 0.001628 -0.000958 7 C 5.304594 0.537342 0.397700 -0.051039 -0.054318 -0.005461 8 C 0.537342 5.215891 -0.038182 0.393946 0.400093 -0.000405 9 H 0.397700 -0.038182 0.439573 -0.001269 0.001946 0.000640 10 H -0.051039 0.393946 -0.001269 0.463741 -0.018831 -0.000002 11 H -0.054318 0.400093 0.001946 -0.018831 0.462712 -0.000004 12 C -0.005461 -0.000405 0.000640 -0.000002 -0.000004 5.311811 13 C -0.000001 0.000008 -0.000024 0.000000 0.000000 0.538821 14 H 0.004241 0.000909 0.000230 0.000017 0.000023 0.396836 15 H -0.000002 0.000000 0.000001 0.000000 0.000000 -0.050321 16 H -0.000002 0.000000 0.000001 0.000000 0.000000 -0.055093 13 14 15 16 1 C -0.086892 -0.032616 0.002517 -0.001049 2 H -0.001524 0.001462 -0.000018 0.000748 3 H -0.002095 0.001589 -0.000016 0.000810 4 C 0.003154 -0.005230 -0.000070 0.000003 5 H -0.000057 0.000145 0.000000 0.000001 6 H 0.000015 0.000999 0.000000 0.000003 7 C -0.000001 0.004241 -0.000002 -0.000002 8 C 0.000008 0.000909 0.000000 0.000000 9 H -0.000024 0.000230 0.000001 0.000001 10 H 0.000000 0.000017 0.000000 0.000000 11 H 0.000000 0.000023 0.000000 0.000000 12 C 0.538821 0.396836 -0.050321 -0.055093 13 C 5.219074 -0.038280 0.394597 0.400468 14 H -0.038280 0.431716 -0.001278 0.001928 15 H 0.394597 -0.001278 0.463851 -0.019096 16 H 0.400468 0.001928 -0.019096 0.466193 Mulliken charges: 1 1 C -0.455726 2 H 0.231830 3 H 0.228571 4 C -0.457009 5 H 0.231048 6 H 0.226532 7 C -0.224344 8 C -0.426433 9 H 0.229693 10 H 0.210897 11 H 0.207859 12 C -0.227882 13 C -0.427266 14 H 0.237309 15 H 0.209834 16 H 0.205086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004676 4 C 0.000571 7 C 0.005349 8 C -0.007677 12 C 0.009427 13 C -0.012346 Electronic spatial extent (au): = 803.0541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0894 Y= 0.3408 Z= 0.0756 Tot= 0.3603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8126 YY= -38.0841 ZZ= -39.1146 XY= 0.9965 XZ= 1.6200 YZ= 0.0736 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8088 YY= 0.9197 ZZ= -0.1108 XY= 0.9965 XZ= 1.6200 YZ= 0.0736 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8231 YYY= 0.9050 ZZZ= 0.9799 XYY= 1.1889 XXY= -4.7258 XXZ= -0.3291 XZZ= -4.1094 YZZ= 0.6215 YYZ= -0.3683 XYZ= 3.4058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -826.9594 YYYY= -195.3150 ZZZZ= -79.8787 XXXY= 12.3859 XXXZ= 23.1780 YYYX= -2.8588 YYYZ= 0.3425 ZZZX= 5.3359 ZZZY= -0.8358 XXYY= -159.5477 XXZZ= -157.7253 YYZZ= -47.6409 XXYZ= -0.2844 YYXZ= -6.3653 ZZXY= 3.5859 N-N= 2.159118106023D+02 E-N=-9.699331962379D+02 KE= 2.311325195988D+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 -0.010090111 -0.027086661 0.010974594 2 1 0.000621064 0.008985401 0.005670760 3 1 0.001243503 0.005887450 -0.008031111 4 6 -0.012885933 0.000707506 -0.027969234 5 1 0.010956783 0.003343206 0.000599582 6 1 0.001400416 -0.004526997 0.008227940 7 6 0.021316832 -0.046922867 0.030255384 8 6 -0.015355576 0.049251831 -0.016488907 9 1 -0.000290596 0.004872984 -0.001475717 10 1 0.002161450 -0.005147779 0.001554341 11 1 0.000429464 -0.005244803 0.000655516 12 6 -0.033563479 0.048441567 -0.014923404 13 6 0.038536945 -0.037620249 0.008980414 14 1 0.004081658 -0.002255102 0.002840545 15 1 -0.003965831 0.004103825 -0.000181131 16 1 -0.004596589 0.003210689 -0.000689573 ------------------------------------------------------------------- Cartesian Forces: Max 0.049251831 RMS 0.018087945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042796821 RMS 0.009016888 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 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.50530095D-02 EMin= 2.36824110D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06085511 RMS(Int)= 0.00196197 Iteration 2 RMS(Cart)= 0.00251029 RMS(Int)= 0.00030988 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00030987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01029 0.00000 0.02656 0.02656 2.04856 R2 2.02201 0.00988 0.00000 0.02549 0.02549 2.04750 R3 2.91018 0.00738 0.00000 0.02459 0.02459 2.93476 R4 2.91018 -0.00680 0.00000 -0.02264 -0.02264 2.88754 R5 2.02201 0.01134 0.00000 0.02928 0.02928 2.05128 R6 2.02201 0.00914 0.00000 0.02360 0.02360 2.04560 R7 2.91018 -0.00933 0.00000 -0.03109 -0.03109 2.87909 R8 2.56096 -0.04260 0.00000 -0.07685 -0.07685 2.48410 R9 2.02201 0.00277 0.00000 0.00716 0.00716 2.02916 R10 2.02201 0.00211 0.00000 0.00545 0.00545 2.02745 R11 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R12 2.56096 -0.04280 0.00000 -0.07720 -0.07720 2.48376 R13 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 R14 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 R15 2.02201 0.00269 0.00000 0.00695 0.00695 2.02895 A1 1.91063 0.00014 0.00000 -0.02386 -0.02412 1.88651 A2 1.91063 -0.00155 0.00000 0.00131 0.00126 1.91189 A3 1.91063 -0.00415 0.00000 -0.01720 -0.01769 1.89294 A4 1.91063 -0.00283 0.00000 -0.00760 -0.00776 1.90287 A5 1.91063 -0.00298 0.00000 -0.00843 -0.00876 1.90187 A6 1.91063 0.01137 0.00000 0.05577 0.05550 1.96613 A7 1.91063 -0.00152 0.00000 0.00117 0.00113 1.91176 A8 1.91063 -0.00211 0.00000 -0.00339 -0.00343 1.90720 A9 1.91063 0.01036 0.00000 0.05078 0.05055 1.96118 A10 1.91063 0.00011 0.00000 -0.02172 -0.02196 1.88867 A11 1.91063 -0.00364 0.00000 -0.01483 -0.01528 1.89535 A12 1.91063 -0.00320 0.00000 -0.01201 -0.01236 1.89828 A13 2.09440 0.01536 0.00000 0.06535 0.06534 2.15974 A14 2.09440 -0.01188 0.00000 -0.05669 -0.05670 2.03769 A15 2.09440 -0.00348 0.00000 -0.00865 -0.00866 2.08573 A16 2.09440 0.00400 0.00000 0.02285 0.02285 2.11725 A17 2.09440 0.00283 0.00000 0.01618 0.01618 2.11058 A18 2.09440 -0.00683 0.00000 -0.03903 -0.03903 2.05536 A19 2.09510 0.01427 0.00000 0.06173 0.06089 2.15599 A20 2.09615 -0.01148 0.00000 -0.05395 -0.05479 2.04136 A21 2.08939 -0.00263 0.00000 -0.00270 -0.00355 2.08584 A22 2.09440 0.00379 0.00000 0.02167 0.02165 2.11605 A23 2.09440 0.00313 0.00000 0.01785 0.01783 2.11223 A24 2.09440 -0.00692 0.00000 -0.03953 -0.03955 2.05485 D1 -1.04720 0.00246 0.00000 0.04630 0.04656 -1.00064 D2 1.04720 0.00036 0.00000 0.01834 0.01839 1.06559 D3 3.14159 0.00150 0.00000 0.03266 0.03275 -3.10884 D4 1.04720 -0.00005 0.00000 0.01323 0.01330 1.06050 D5 3.14159 -0.00215 0.00000 -0.01473 -0.01486 3.12673 D6 -1.04720 -0.00101 0.00000 -0.00042 -0.00050 -1.04770 D7 -3.14159 0.00152 0.00000 0.03241 0.03245 -3.10915 D8 -1.04720 -0.00057 0.00000 0.00445 0.00428 -1.04291 D9 1.04720 0.00057 0.00000 0.01876 0.01864 1.06584 D10 1.08568 -0.00333 0.00000 -0.05932 -0.05867 1.02701 D11 -2.13287 -0.00108 0.00000 0.01701 0.01675 -2.11612 D12 -1.00872 0.00087 0.00000 -0.01440 -0.01403 -1.02275 D13 2.05592 0.00312 0.00000 0.06193 0.06139 2.11731 D14 -3.10311 -0.00080 0.00000 -0.03409 -0.03375 -3.13686 D15 -0.03848 0.00145 0.00000 0.04224 0.04167 0.00319 D16 -2.61799 0.00086 0.00000 0.04396 0.04397 -2.57403 D17 0.52360 0.00106 0.00000 0.05162 0.05154 0.57514 D18 1.57080 -0.00140 0.00000 0.02052 0.02074 1.59154 D19 -1.57080 -0.00119 0.00000 0.02817 0.02832 -1.54248 D20 -0.52360 0.00266 0.00000 0.06356 0.06345 -0.46015 D21 2.61799 0.00287 0.00000 0.07121 0.07103 2.68902 D22 3.14159 0.00068 0.00000 0.01762 0.01768 -3.12391 D23 0.00000 0.00070 0.00000 0.01812 0.01817 0.01817 D24 0.00000 0.00047 0.00000 0.00997 0.00991 0.00991 D25 3.14159 0.00049 0.00000 0.01046 0.01040 -3.13119 D26 3.10326 0.00145 0.00000 0.04939 0.05006 -3.12987 D27 -0.03833 0.00094 0.00000 0.03731 0.03797 -0.00035 D28 0.03833 -0.00040 0.00000 -0.02436 -0.02503 0.01330 D29 -3.10326 -0.00090 0.00000 -0.03644 -0.03711 -3.14037 Item Value Threshold Converged? Maximum Force 0.042797 0.000450 NO RMS Force 0.009017 0.000300 NO Maximum Displacement 0.235729 0.001800 NO RMS Displacement 0.060199 0.001200 NO Predicted change in Energy=-8.139558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969494 -0.224900 -0.097634 2 1 0 -2.823187 0.528577 0.667898 3 1 0 -2.830170 0.245527 -1.063677 4 6 0 -1.914323 -1.351425 0.073812 5 1 0 -0.917214 -0.924814 0.028279 6 1 0 -2.040280 -1.814322 1.044193 7 6 0 -2.032856 -2.425224 -1.000480 8 6 0 -1.757428 -3.694486 -0.797741 9 1 0 -2.355002 -2.102746 -1.972718 10 1 0 -1.839255 -4.415837 -1.587699 11 1 0 -1.442847 -4.043256 0.166995 12 6 0 -4.403908 -0.742244 0.000649 13 6 0 -5.462903 0.027107 -0.118242 14 1 0 -4.531080 -1.793103 0.174994 15 1 0 -6.454284 -0.373694 -0.032220 16 1 0 -5.363807 1.081634 -0.294119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084053 0.000000 3 H 1.083491 1.754571 0.000000 4 C 1.553010 2.171032 2.164004 0.000000 5 H 2.172001 2.480764 2.494287 1.085493 0.000000 6 H 2.166442 2.498743 3.051233 1.082487 1.756298 7 C 2.556140 3.483253 2.787941 1.523547 2.134065 8 C 3.741295 4.595455 4.092091 2.504827 3.009876 9 H 2.723941 3.757115 2.562524 2.224178 2.731071 10 H 4.589302 5.522959 4.794250 3.486671 3.955855 11 H 4.120744 4.801864 4.672568 2.734397 3.165473 12 C 1.528020 2.135155 2.141292 2.564077 3.491579 13 C 2.506196 2.799569 2.805857 3.811779 4.646601 14 H 2.229829 2.924047 2.929747 2.655699 3.719608 15 H 3.488578 3.806459 3.818578 4.645261 5.564758 16 H 2.734661 2.772382 2.776798 4.237227 4.888963 6 7 8 9 10 6 H 0.000000 7 C 2.133997 0.000000 8 C 2.647214 1.314530 0.000000 9 H 3.046964 1.073787 2.066713 0.000000 10 H 3.706096 2.084430 1.072882 2.400963 0.000000 11 H 2.468714 2.080658 1.072995 3.029188 1.837093 12 C 2.797333 3.075153 4.044381 3.153278 4.753481 13 C 4.056656 4.307840 5.295519 4.199334 5.918605 14 H 2.638189 2.832391 3.500660 3.073088 4.151114 15 H 4.766288 4.969439 5.802943 4.853790 6.329055 16 H 4.606894 4.887968 6.005908 4.691576 6.657177 11 12 13 14 15 11 H 0.000000 12 C 4.437593 0.000000 13 C 5.728008 1.314347 0.000000 14 H 3.821052 1.072788 2.065780 0.000000 15 H 6.214489 2.083495 1.072791 2.399244 0.000000 16 H 6.469239 2.082024 1.073675 3.029457 1.837311 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 0.749387 0.917810 0.144781 2 1 0 1.273117 1.727144 -0.351057 3 1 0 0.828786 1.071133 1.214426 4 6 0 -0.749586 0.943658 -0.260500 5 1 0 -1.177141 1.909060 -0.008522 6 1 0 -0.832748 0.805807 -1.330948 7 6 0 -1.557797 -0.142806 0.437774 8 6 0 -2.592544 -0.745518 -0.104469 9 1 0 -1.250711 -0.410486 1.431285 10 1 0 -3.143994 -1.495122 0.429453 11 1 0 -2.913311 -0.502661 -1.099179 12 6 0 1.435190 -0.397854 -0.220665 13 6 0 2.700436 -0.650991 0.029499 14 1 0 0.833282 -1.141818 -0.705534 15 1 0 3.147527 -1.584366 -0.252991 16 1 0 3.324689 0.075516 0.514550 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2208905 1.7212366 1.5243126 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 215.5644756215 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= 8.74D-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\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010025 0.002801 -0.000964 Ang= 1.20 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=4722613. 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) = -231.687467116 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.001768468 -0.007750784 0.001178645 2 1 0.002274465 0.000678057 -0.000550678 3 1 0.001232764 0.001574641 -0.000580471 4 6 -0.005824517 -0.000422885 -0.006004951 5 1 -0.000518822 0.002031854 0.000845084 6 1 0.001778822 0.000545535 0.002149775 7 6 -0.000489532 0.003794960 0.004365947 8 6 -0.001494826 0.000611605 -0.000962709 9 1 0.000612583 0.002489060 -0.001535858 10 1 0.000899367 -0.001643842 0.001283393 11 1 0.000374233 -0.003212464 0.000148061 12 6 0.004767054 0.001323301 -0.000739871 13 6 0.000522543 -0.001203972 0.001256805 14 1 0.001530310 -0.002151836 0.000384061 15 1 -0.001014096 0.001953128 -0.000744167 16 1 -0.002881880 0.001383641 -0.000493065 ------------------------------------------------------------------- Cartesian Forces: Max 0.007750784 RMS 0.002377564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006178251 RMS 0.001823485 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.96D-03 DEPred=-8.14D-03 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D-01 8.5423D-01 Trust test= 9.77D-01 RLast= 2.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00238 0.01245 0.01278 Eigenvalues --- 0.02678 0.02681 0.02681 0.02689 0.03973 Eigenvalues --- 0.04005 0.05255 0.05300 0.09190 0.09316 Eigenvalues --- 0.12724 0.12770 0.14563 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.20875 0.21998 Eigenvalues --- 0.22000 0.22982 0.27987 0.28519 0.29268 Eigenvalues --- 0.36663 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37474 Eigenvalues --- 0.53929 0.60290 RFO step: Lambda=-2.03913690D-03 EMin= 2.35264658D-03 Quartic linear search produced a step of 0.04180. Iteration 1 RMS(Cart)= 0.10580069 RMS(Int)= 0.00614340 Iteration 2 RMS(Cart)= 0.00822362 RMS(Int)= 0.00005273 Iteration 3 RMS(Cart)= 0.00003516 RMS(Int)= 0.00004166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04856 0.00039 0.00111 0.00204 0.00315 2.05171 R2 2.04750 0.00136 0.00107 0.00468 0.00574 2.05325 R3 2.93476 -0.00618 0.00103 -0.02135 -0.02032 2.91444 R4 2.88754 -0.00321 -0.00095 -0.01234 -0.01329 2.87425 R5 2.05128 0.00029 0.00122 0.00185 0.00308 2.05436 R6 2.04560 0.00149 0.00099 0.00496 0.00595 2.05155 R7 2.87909 -0.00376 -0.00130 -0.01461 -0.01591 2.86317 R8 2.48410 0.00412 -0.00321 0.00502 0.00181 2.48591 R9 2.02916 0.00195 0.00030 0.00565 0.00595 2.03512 R10 2.02745 0.00009 0.00023 0.00045 0.00068 2.02813 R11 2.02767 0.00129 0.00024 0.00376 0.00399 2.03166 R12 2.48376 0.00396 -0.00323 0.00471 0.00148 2.48523 R13 2.02728 0.00199 0.00022 0.00568 0.00590 2.03318 R14 2.02728 0.00015 0.00022 0.00060 0.00082 2.02810 R15 2.02895 0.00117 0.00029 0.00349 0.00378 2.03273 A1 1.88651 -0.00099 -0.00101 -0.01173 -0.01289 1.87363 A2 1.91189 -0.00062 0.00005 -0.01107 -0.01101 1.90088 A3 1.89294 0.00228 -0.00074 0.01743 0.01664 1.90958 A4 1.90287 0.00065 -0.00032 0.00073 0.00039 1.90326 A5 1.90187 0.00141 -0.00037 0.01307 0.01267 1.91454 A6 1.96613 -0.00268 0.00232 -0.00856 -0.00623 1.95991 A7 1.91176 -0.00081 0.00005 -0.01465 -0.01461 1.89716 A8 1.90720 0.00045 -0.00014 0.00261 0.00241 1.90961 A9 1.96118 -0.00200 0.00211 -0.00548 -0.00338 1.95780 A10 1.88867 -0.00083 -0.00092 -0.01114 -0.01219 1.87648 A11 1.89535 0.00173 -0.00064 0.01089 0.01019 1.90554 A12 1.89828 0.00151 -0.00052 0.01767 0.01711 1.91538 A13 2.15974 0.00294 0.00273 0.01592 0.01863 2.17837 A14 2.03769 -0.00329 -0.00237 -0.02037 -0.02276 2.01493 A15 2.08573 0.00035 -0.00036 0.00438 0.00400 2.08973 A16 2.11725 0.00104 0.00096 0.00741 0.00837 2.12561 A17 2.11058 0.00248 0.00068 0.01636 0.01703 2.12761 A18 2.05536 -0.00353 -0.00163 -0.02377 -0.02540 2.02996 A19 2.15599 0.00269 0.00254 0.01459 0.01710 2.17309 A20 2.04136 -0.00315 -0.00229 -0.01964 -0.02197 2.01939 A21 2.08584 0.00046 -0.00015 0.00506 0.00487 2.09071 A22 2.11605 0.00106 0.00091 0.00752 0.00835 2.12440 A23 2.11223 0.00252 0.00075 0.01672 0.01739 2.12962 A24 2.05485 -0.00357 -0.00165 -0.02400 -0.02572 2.02913 D1 -1.00064 0.00120 0.00195 0.02967 0.03161 -0.96903 D2 1.06559 -0.00002 0.00077 0.00906 0.00984 1.07543 D3 -3.10884 0.00089 0.00137 0.02960 0.03095 -3.07789 D4 1.06050 0.00003 0.00056 0.00948 0.01006 1.07055 D5 3.12673 -0.00119 -0.00062 -0.01113 -0.01172 3.11501 D6 -1.04770 -0.00028 -0.00002 0.00941 0.00939 -1.03831 D7 -3.10915 0.00051 0.00136 0.02093 0.02228 -3.08687 D8 -1.04291 -0.00071 0.00018 0.00032 0.00050 -1.04241 D9 1.06584 0.00020 0.00078 0.02086 0.02161 1.08745 D10 1.02701 0.00059 -0.00245 0.00023 -0.00214 1.02487 D11 -2.11612 0.00059 0.00070 -0.00149 -0.00075 -2.11687 D12 -1.02275 -0.00030 -0.00059 -0.00278 -0.00339 -1.02614 D13 2.11731 -0.00029 0.00257 -0.00450 -0.00200 2.11530 D14 -3.13686 -0.00035 -0.00141 -0.00719 -0.00860 3.13773 D15 0.00319 -0.00034 0.00174 -0.00891 -0.00721 -0.00402 D16 -2.57403 0.00028 0.00184 0.17349 0.17533 -2.39870 D17 0.57514 0.00044 0.00215 0.18494 0.18703 0.76217 D18 1.59154 0.00141 0.00087 0.18798 0.18893 1.78047 D19 -1.54248 0.00156 0.00118 0.19943 0.20063 -1.34185 D20 -0.46015 0.00059 0.00265 0.18536 0.18802 -0.27212 D21 2.68902 0.00075 0.00297 0.19681 0.19972 2.88874 D22 -3.12391 0.00032 0.00074 0.01413 0.01492 -3.10899 D23 0.01817 0.00028 0.00076 0.01272 0.01353 0.03171 D24 0.00991 0.00014 0.00041 0.00228 0.00265 0.01256 D25 -3.13119 0.00010 0.00043 0.00087 0.00126 -3.12993 D26 -3.12987 -0.00037 0.00209 -0.01417 -0.01205 3.14127 D27 -0.00035 0.00027 0.00159 0.00857 0.01019 0.00984 D28 0.01330 -0.00037 -0.00105 -0.01239 -0.01347 -0.00017 D29 -3.14037 0.00026 -0.00155 0.01036 0.00877 -3.13160 Item Value Threshold Converged? Maximum Force 0.006178 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.550119 0.001800 NO RMS Displacement 0.106736 0.001200 NO Predicted change in Energy=-1.282877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954136 -0.220208 -0.114556 2 1 0 -2.796518 0.548401 0.635899 3 1 0 -2.825835 0.245857 -1.087629 4 6 0 -1.885712 -1.318249 0.062437 5 1 0 -0.901968 -0.857653 0.018478 6 1 0 -1.991498 -1.769767 1.044039 7 6 0 -1.982665 -2.387996 -1.006135 8 6 0 -1.874948 -3.680577 -0.786717 9 1 0 -2.133993 -2.027361 -2.009547 10 1 0 -1.922262 -4.395545 -1.585734 11 1 0 -1.733957 -4.079286 0.201722 12 6 0 -4.368417 -0.765825 0.010001 13 6 0 -5.459381 -0.039052 -0.095667 14 1 0 -4.446111 -1.822476 0.197179 15 1 0 -6.436946 -0.471548 -0.000140 16 1 0 -5.423692 1.018075 -0.291341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085719 0.000000 3 H 1.086531 1.750126 0.000000 4 C 1.542255 2.154718 2.157061 0.000000 5 H 2.153004 2.438753 2.478401 1.087121 0.000000 6 H 2.161052 2.487677 3.050060 1.085634 1.752370 7 C 2.537317 3.461367 2.766723 1.515126 2.135342 8 C 3.686543 4.556027 4.051125 2.510333 3.092559 9 H 2.743980 3.751250 2.548744 2.203997 2.645559 10 H 4.545609 5.490226 4.754699 3.491068 4.016363 11 H 4.059723 4.767917 4.643434 2.768710 3.332371 12 C 1.520987 2.142383 2.146591 2.543963 3.467675 13 C 2.511857 2.823319 2.828555 3.799006 4.631754 14 H 2.211431 2.921419 2.924727 2.613052 3.677467 15 H 3.493741 3.833739 3.838935 4.629746 5.548459 16 H 2.768267 2.825316 2.824757 4.254512 4.905133 6 7 8 9 10 6 H 0.000000 7 C 2.141378 0.000000 8 C 2.648858 1.315489 0.000000 9 H 3.067743 1.076937 2.072569 0.000000 10 H 3.716882 2.090415 1.073241 2.415107 0.000000 11 H 2.471781 2.093140 1.075109 3.043047 1.824960 12 C 2.779726 3.058723 3.917643 3.265379 4.658853 13 C 4.039866 4.293489 5.156201 4.321402 5.806077 14 H 2.597128 2.799347 3.321366 3.202735 4.021104 15 H 4.747387 4.952315 5.632797 4.997367 6.188233 16 H 4.619010 4.894172 5.909003 4.800941 6.575922 11 12 13 14 15 11 H 0.000000 12 C 4.237471 0.000000 13 C 5.503699 1.315130 0.000000 14 H 3.528312 1.075910 2.071974 0.000000 15 H 5.930819 2.089381 1.073224 2.413994 0.000000 16 H 6.311920 2.094447 1.075677 3.043525 1.824954 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 0.736971 0.934960 0.120982 2 1 0 1.262979 1.733083 -0.393898 3 1 0 0.811050 1.132898 1.186760 4 6 0 -0.747917 0.965457 -0.294624 5 1 0 -1.146580 1.956116 -0.090921 6 1 0 -0.826918 0.794997 -1.363878 7 6 0 -1.571484 -0.065347 0.450214 8 6 0 -2.493552 -0.827686 -0.096724 9 1 0 -1.373392 -0.140815 1.506082 10 1 0 -3.069669 -1.522798 0.483581 11 1 0 -2.712445 -0.788715 -1.148593 12 6 0 1.398878 -0.396209 -0.200374 13 6 0 2.658535 -0.681111 0.047946 14 1 0 0.765112 -1.133108 -0.661789 15 1 0 3.079872 -1.637082 -0.197825 16 1 0 3.321411 0.025034 0.515958 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7160038 1.7891213 1.5629635 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 216.3033172908 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= 8.89D-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\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 0.023046 0.002427 -0.001338 Ang= 2.66 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=4722672. 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) = -231.688882292 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.001515480 0.000107103 0.000093768 2 1 -0.000070529 0.000182267 -0.000605917 3 1 -0.000103124 0.000063155 0.000464844 4 6 -0.000401562 -0.002019729 -0.000298949 5 1 -0.000219133 -0.000134329 -0.000423227 6 1 0.000965495 0.000053861 -0.000327394 7 6 0.001248131 0.002663703 0.000982614 8 6 -0.001030651 -0.001225655 0.000484667 9 1 0.000984506 0.000077980 -0.000084130 10 1 -0.000449885 -0.000127188 0.000040056 11 1 0.000312788 0.000121870 -0.000272679 12 6 0.001677459 -0.000581845 0.000442961 13 6 -0.000848550 0.000524474 -0.000847058 14 1 -0.000327346 0.000377656 -0.000255351 15 1 -0.000108836 0.000073993 0.000315281 16 1 -0.000113283 -0.000157316 0.000290516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663703 RMS 0.000763667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001946204 RMS 0.000453450 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.42D-03 DEPred=-1.28D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 8.4853D-01 1.4313D+00 Trust test= 1.10D+00 RLast= 4.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00237 0.00239 0.01279 0.01295 Eigenvalues --- 0.02681 0.02681 0.02687 0.02776 0.03977 Eigenvalues --- 0.03986 0.05245 0.05339 0.09127 0.09585 Eigenvalues --- 0.12714 0.12818 0.15131 0.15999 0.16000 Eigenvalues --- 0.16000 0.16014 0.16104 0.20843 0.21983 Eigenvalues --- 0.22000 0.22946 0.27452 0.28530 0.31285 Eigenvalues --- 0.37062 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37659 Eigenvalues --- 0.53929 0.59372 RFO step: Lambda=-7.00033475D-04 EMin= 1.72496185D-03 Quartic linear search produced a step of 0.40156. Iteration 1 RMS(Cart)= 0.10747666 RMS(Int)= 0.01488829 Iteration 2 RMS(Cart)= 0.02674107 RMS(Int)= 0.00035726 Iteration 3 RMS(Cart)= 0.00053030 RMS(Int)= 0.00003058 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00003058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05171 -0.00030 0.00126 -0.00137 -0.00011 2.05161 R2 2.05325 -0.00040 0.00231 -0.00218 0.00012 2.05337 R3 2.91444 0.00141 -0.00816 0.01017 0.00201 2.91645 R4 2.87425 -0.00035 -0.00534 0.00052 -0.00482 2.86943 R5 2.05436 -0.00024 0.00124 -0.00112 0.00012 2.05448 R6 2.05155 -0.00041 0.00239 -0.00227 0.00011 2.05167 R7 2.86317 -0.00195 -0.00639 -0.00641 -0.01280 2.85038 R8 2.48591 0.00116 0.00073 0.00183 0.00256 2.48847 R9 2.03512 -0.00003 0.00239 -0.00109 0.00131 2.03642 R10 2.02813 0.00007 0.00027 0.00019 0.00046 2.02860 R11 2.03166 -0.00025 0.00160 -0.00154 0.00007 2.03173 R12 2.48523 0.00115 0.00059 0.00187 0.00247 2.48770 R13 2.03318 -0.00039 0.00237 -0.00235 0.00002 2.03320 R14 2.02810 0.00010 0.00033 0.00024 0.00057 2.02867 R15 2.03273 -0.00021 0.00152 -0.00133 0.00018 2.03292 A1 1.87363 -0.00023 -0.00517 -0.00340 -0.00863 1.86499 A2 1.90088 0.00013 -0.00442 0.00448 0.00006 1.90094 A3 1.90958 -0.00006 0.00668 -0.00286 0.00380 1.91338 A4 1.90326 0.00008 0.00016 0.00107 0.00122 1.90448 A5 1.91454 -0.00009 0.00509 -0.00330 0.00178 1.91632 A6 1.95991 0.00017 -0.00250 0.00375 0.00126 1.96117 A7 1.89716 0.00047 -0.00587 0.00685 0.00098 1.89814 A8 1.90961 0.00020 0.00097 0.00309 0.00403 1.91364 A9 1.95780 -0.00029 -0.00136 -0.00038 -0.00175 1.95605 A10 1.87648 -0.00020 -0.00489 -0.00044 -0.00538 1.87110 A11 1.90554 -0.00031 0.00409 -0.00749 -0.00341 1.90212 A12 1.91538 0.00015 0.00687 -0.00159 0.00526 1.92064 A13 2.17837 0.00016 0.00748 -0.00168 0.00569 2.18406 A14 2.01493 -0.00012 -0.00914 0.00286 -0.00639 2.00854 A15 2.08973 -0.00003 0.00161 -0.00066 0.00083 2.09056 A16 2.12561 0.00009 0.00336 -0.00054 0.00282 2.12843 A17 2.12761 -0.00005 0.00684 -0.00329 0.00355 2.13116 A18 2.02996 -0.00004 -0.01020 0.00383 -0.00637 2.02359 A19 2.17309 0.00016 0.00687 -0.00155 0.00531 2.17839 A20 2.01939 0.00028 -0.00882 0.00585 -0.00297 2.01642 A21 2.09071 -0.00044 0.00196 -0.00430 -0.00234 2.08837 A22 2.12440 0.00001 0.00335 -0.00113 0.00214 2.12654 A23 2.12962 0.00011 0.00698 -0.00195 0.00496 2.13457 A24 2.02913 -0.00012 -0.01033 0.00332 -0.00709 2.02203 D1 -0.96903 0.00000 0.01270 0.00666 0.01935 -0.94967 D2 1.07543 0.00013 0.00395 0.01176 0.01572 1.09115 D3 -3.07789 0.00026 0.01243 0.01166 0.02408 -3.05381 D4 1.07055 -0.00016 0.00404 0.00570 0.00974 1.08030 D5 3.11501 -0.00003 -0.00471 0.01080 0.00611 3.12112 D6 -1.03831 0.00010 0.00377 0.01070 0.01447 -1.02384 D7 -3.08687 -0.00012 0.00895 0.00475 0.01369 -3.07318 D8 -1.04241 0.00002 0.00020 0.00985 0.01005 -1.03236 D9 1.08745 0.00014 0.00868 0.00974 0.01841 1.10587 D10 1.02487 -0.00025 -0.00086 -0.03103 -0.03187 0.99301 D11 -2.11687 -0.00029 -0.00030 -0.03449 -0.03477 -2.15164 D12 -1.02614 0.00012 -0.00136 -0.02330 -0.02467 -1.05081 D13 2.11530 0.00009 -0.00080 -0.02676 -0.02758 2.08773 D14 3.13773 -0.00003 -0.00345 -0.02487 -0.02832 3.10941 D15 -0.00402 -0.00006 -0.00289 -0.02832 -0.03122 -0.03524 D16 -2.39870 0.00077 0.07040 0.18162 0.25200 -2.14670 D17 0.76217 0.00048 0.07510 0.15008 0.22518 0.98735 D18 1.78047 0.00059 0.07587 0.17832 0.25419 2.03466 D19 -1.34185 0.00030 0.08057 0.14678 0.22737 -1.11448 D20 -0.27212 0.00092 0.07550 0.18418 0.25967 -0.01245 D21 2.88874 0.00063 0.08020 0.15264 0.23285 3.12159 D22 -3.10899 -0.00055 0.00599 -0.03696 -0.03098 -3.13997 D23 0.03171 -0.00045 0.00543 -0.03220 -0.02678 0.00493 D24 0.01256 -0.00024 0.00106 -0.00413 -0.00306 0.00950 D25 -3.12993 -0.00015 0.00051 0.00063 0.00114 -3.12879 D26 3.14127 0.00026 -0.00484 0.01409 0.00926 -3.13266 D27 0.00984 -0.00024 0.00409 -0.01419 -0.01010 -0.00026 D28 -0.00017 0.00029 -0.00541 0.01768 0.01227 0.01210 D29 -3.13160 -0.00020 0.00352 -0.01060 -0.00708 -3.13868 Item Value Threshold Converged? Maximum Force 0.001946 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.668711 0.001800 NO RMS Displacement 0.130760 0.001200 NO Predicted change in Energy=-6.681125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943314 -0.220126 -0.137704 2 1 0 -2.801375 0.569859 0.593351 3 1 0 -2.837065 0.235382 -1.118476 4 6 0 -1.837291 -1.280011 0.049879 5 1 0 -0.869334 -0.787250 0.002811 6 1 0 -1.922888 -1.726270 1.035911 7 6 0 -1.894099 -2.352174 -1.009542 8 6 0 -2.014474 -3.642579 -0.776217 9 1 0 -1.835413 -1.994981 -2.024555 10 1 0 -2.048286 -4.362917 -1.571416 11 1 0 -2.087824 -4.038629 0.220630 12 6 0 -4.336296 -0.806448 0.008846 13 6 0 -5.454390 -0.115979 -0.069399 14 1 0 -4.376801 -1.866893 0.186121 15 1 0 -6.415539 -0.579049 0.049857 16 1 0 -5.463650 0.944857 -0.247808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085663 0.000000 3 H 1.086596 1.744563 0.000000 4 C 1.543318 2.155653 2.158938 0.000000 5 H 2.154707 2.433776 2.484959 1.087183 0.000000 6 H 2.164974 2.497961 3.053716 1.085695 1.749008 7 C 2.531122 3.454083 2.756173 1.508354 2.126967 8 C 3.603280 4.498840 3.978992 2.509095 3.173505 9 H 2.817403 3.790108 2.607451 2.194187 2.549927 10 H 4.474296 5.439269 4.687396 3.489617 4.080872 11 H 3.929533 4.678273 4.541116 2.775229 3.479027 12 C 1.518437 2.142860 2.145684 2.543811 3.467020 13 C 2.514163 2.819237 2.841551 3.801658 4.634496 14 H 2.207168 2.930113 2.914158 2.610001 3.674446 15 H 3.495762 3.831130 3.851465 4.631599 5.550310 16 H 2.778741 2.817069 2.856636 4.264872 4.916374 6 7 8 9 10 6 H 0.000000 7 C 2.139266 0.000000 8 C 2.639021 1.316844 0.000000 9 H 3.073484 1.077628 2.074847 0.000000 10 H 3.710227 2.093458 1.073486 2.420284 0.000000 11 H 2.457416 2.096422 1.075146 3.046483 1.821580 12 C 2.779474 3.064426 3.748442 3.435367 4.514498 13 C 4.035623 4.308144 4.976898 4.522198 5.647485 14 H 2.600694 2.798020 3.108013 3.370778 3.839409 15 H 4.740500 4.970887 5.425586 5.223563 6.001591 16 H 4.617342 4.918571 5.763731 4.996356 6.448962 11 12 13 14 15 11 H 0.000000 12 C 3.943028 0.000000 13 C 5.177361 1.316436 0.000000 14 H 3.155479 1.075922 2.071759 0.000000 15 H 5.543192 2.092043 1.073528 2.415277 0.000000 16 H 6.037447 2.098539 1.075774 3.045566 1.821260 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 0.714909 0.951167 0.103104 2 1 0 1.259350 1.729635 -0.422478 3 1 0 0.779648 1.182008 1.162921 4 6 0 -0.764648 0.993139 -0.333907 5 1 0 -1.147036 1.998717 -0.177190 6 1 0 -0.837355 0.783908 -1.396766 7 6 0 -1.613346 0.018675 0.444081 8 6 0 -2.348051 -0.937314 -0.085419 9 1 0 -1.585276 0.141593 1.514308 10 1 0 -2.935187 -1.602987 0.518338 11 1 0 -2.394383 -1.100820 -1.147049 12 6 0 1.360121 -0.395932 -0.170165 13 6 0 2.620102 -0.689076 0.073800 14 1 0 0.711514 -1.143840 -0.591532 15 1 0 3.029262 -1.656897 -0.146136 16 1 0 3.304940 0.024727 0.496613 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2004321 1.8750584 1.6046383 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 216.9653146449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.023225 0.004622 -0.006128 Ang= 2.80 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=4722845. 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) = -231.689434289 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000858866 0.002017042 -0.000757663 2 1 -0.000315355 -0.000187029 0.000104658 3 1 -0.000092742 -0.000665180 -0.000003552 4 6 0.002359839 -0.001374227 0.001782952 5 1 -0.000412205 0.000391337 -0.000166838 6 1 -0.000305772 0.000026097 -0.000505211 7 6 -0.000649379 -0.000204563 -0.000768560 8 6 -0.000603287 -0.000348356 0.000007833 9 1 0.000520202 -0.000644226 0.000261289 10 1 0.000006760 0.000451150 -0.000327068 11 1 0.000621352 0.000760492 0.000083669 12 6 -0.000692631 -0.000691817 0.000309657 13 6 0.000046462 0.000657622 0.000916153 14 1 -0.000604245 0.000655169 -0.000444896 15 1 0.000334521 -0.000569573 -0.000237094 16 1 0.000645346 -0.000273938 -0.000255330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359839 RMS 0.000725408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793726 RMS 0.000483636 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.52D-04 DEPred=-6.68D-04 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 1.4270D+00 1.8061D+00 Trust test= 8.26D-01 RLast= 6.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00177 0.00238 0.00302 0.01294 0.01316 Eigenvalues --- 0.02667 0.02682 0.02685 0.02843 0.03958 Eigenvalues --- 0.03969 0.05280 0.05338 0.09169 0.09669 Eigenvalues --- 0.12765 0.12857 0.15496 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16088 0.21034 0.21977 Eigenvalues --- 0.22065 0.23004 0.27487 0.28550 0.30831 Eigenvalues --- 0.36965 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37599 Eigenvalues --- 0.53930 0.60122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.85673100D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00872 -0.00872 Iteration 1 RMS(Cart)= 0.04209911 RMS(Int)= 0.00076564 Iteration 2 RMS(Cart)= 0.00103968 RMS(Int)= 0.00001388 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05161 -0.00011 0.00000 -0.00048 -0.00048 2.05112 R2 2.05337 -0.00028 0.00000 -0.00084 -0.00084 2.05253 R3 2.91645 0.00179 0.00002 0.00549 0.00551 2.92196 R4 2.86943 0.00036 -0.00004 0.00073 0.00068 2.87011 R5 2.05448 -0.00018 0.00000 -0.00070 -0.00070 2.05378 R6 2.05167 -0.00045 0.00000 -0.00125 -0.00125 2.05042 R7 2.85038 0.00052 -0.00011 0.00072 0.00061 2.85098 R8 2.48847 -0.00089 0.00002 -0.00056 -0.00054 2.48794 R9 2.03642 -0.00043 0.00001 -0.00095 -0.00094 2.03548 R10 2.02860 -0.00006 0.00000 -0.00017 -0.00017 2.02843 R11 2.03173 -0.00024 0.00000 -0.00058 -0.00058 2.03115 R12 2.48770 -0.00099 0.00002 -0.00077 -0.00075 2.48696 R13 2.03320 -0.00070 0.00000 -0.00174 -0.00173 2.03146 R14 2.02867 -0.00008 0.00001 -0.00021 -0.00020 2.02847 R15 2.03292 -0.00023 0.00000 -0.00056 -0.00056 2.03236 A1 1.86499 0.00040 -0.00008 0.00254 0.00247 1.86746 A2 1.90094 -0.00025 0.00000 -0.00152 -0.00152 1.89943 A3 1.91338 -0.00059 0.00003 -0.00337 -0.00334 1.91004 A4 1.90448 -0.00041 0.00001 -0.00116 -0.00115 1.90333 A5 1.91632 -0.00036 0.00002 -0.00078 -0.00077 1.91555 A6 1.96117 0.00118 0.00001 0.00422 0.00424 1.96540 A7 1.89814 -0.00037 0.00001 -0.00441 -0.00441 1.89373 A8 1.91364 0.00003 0.00004 0.00017 0.00021 1.91385 A9 1.95605 -0.00015 -0.00002 -0.00231 -0.00233 1.95373 A10 1.87110 0.00023 -0.00005 0.00342 0.00337 1.87447 A11 1.90212 0.00027 -0.00003 0.00208 0.00204 1.90417 A12 1.92064 0.00000 0.00005 0.00126 0.00130 1.92194 A13 2.18406 -0.00051 0.00005 -0.00195 -0.00193 2.18213 A14 2.00854 0.00074 -0.00006 0.00361 0.00354 2.01208 A15 2.09056 -0.00024 0.00001 -0.00158 -0.00159 2.08897 A16 2.12843 -0.00022 0.00002 -0.00113 -0.00114 2.12729 A17 2.13116 -0.00068 0.00003 -0.00357 -0.00357 2.12758 A18 2.02359 0.00090 -0.00006 0.00474 0.00465 2.02824 A19 2.17839 -0.00099 0.00005 -0.00422 -0.00418 2.17421 A20 2.01642 0.00113 -0.00003 0.00584 0.00581 2.02223 A21 2.08837 -0.00013 -0.00002 -0.00163 -0.00166 2.08671 A22 2.12654 -0.00039 0.00002 -0.00223 -0.00226 2.12429 A23 2.13457 -0.00046 0.00004 -0.00211 -0.00212 2.13246 A24 2.02203 0.00086 -0.00006 0.00448 0.00437 2.02641 D1 -0.94967 -0.00006 0.00017 0.02477 0.02494 -0.92474 D2 1.09115 0.00002 0.00014 0.02644 0.02657 1.11772 D3 -3.05381 -0.00006 0.00021 0.02659 0.02679 -3.02702 D4 1.08030 0.00005 0.00009 0.02632 0.02641 1.10671 D5 3.12112 0.00013 0.00005 0.02799 0.02804 -3.13402 D6 -1.02384 0.00005 0.00013 0.02814 0.02826 -0.99557 D7 -3.07318 0.00010 0.00012 0.02732 0.02744 -3.04574 D8 -1.03236 0.00018 0.00009 0.02899 0.02908 -1.00328 D9 1.10587 0.00009 0.00016 0.02914 0.02930 1.13517 D10 0.99301 -0.00018 -0.00028 -0.07146 -0.07174 0.92127 D11 -2.15164 -0.00024 -0.00030 -0.07664 -0.07695 -2.22859 D12 -1.05081 -0.00011 -0.00022 -0.07211 -0.07232 -1.12314 D13 2.08773 -0.00017 -0.00024 -0.07729 -0.07754 2.01019 D14 3.10941 -0.00013 -0.00025 -0.07293 -0.07318 3.03623 D15 -0.03524 -0.00020 -0.00027 -0.07811 -0.07839 -0.11363 D16 -2.14670 -0.00017 0.00220 0.03310 0.03529 -2.11141 D17 0.98735 0.00001 0.00196 0.04603 0.04800 1.03535 D18 2.03466 0.00020 0.00222 0.03870 0.04092 2.07558 D19 -1.11448 0.00038 0.00198 0.05163 0.05363 -1.06085 D20 -0.01245 -0.00023 0.00227 0.03262 0.03487 0.02242 D21 3.12159 -0.00005 0.00203 0.04555 0.04759 -3.11401 D22 -3.13997 0.00005 -0.00027 0.00445 0.00417 -3.13581 D23 0.00493 -0.00038 -0.00023 -0.01183 -0.01208 -0.00715 D24 0.00950 -0.00013 -0.00003 -0.00907 -0.00908 0.00041 D25 -3.12879 -0.00057 0.00001 -0.02535 -0.02533 3.12907 D26 -3.13266 -0.00031 0.00008 -0.01279 -0.01270 3.13783 D27 -0.00026 0.00020 -0.00009 0.00592 0.00583 0.00558 D28 0.01210 -0.00024 0.00011 -0.00742 -0.00732 0.00478 D29 -3.13868 0.00027 -0.00006 0.01128 0.01121 -3.12747 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.172023 0.001800 NO RMS Displacement 0.042030 0.001200 NO Predicted change in Energy=-9.513487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.952331 -0.227813 -0.165795 2 1 0 -2.815431 0.578905 0.547348 3 1 0 -2.845514 0.203131 -1.157056 4 6 0 -1.839214 -1.279079 0.050187 5 1 0 -0.877268 -0.774262 0.018889 6 1 0 -1.941451 -1.721688 1.035551 7 6 0 -1.866886 -2.354750 -1.007295 8 6 0 -2.020175 -3.641160 -0.772814 9 1 0 -1.744382 -2.007879 -2.019662 10 1 0 -2.026997 -4.365077 -1.565331 11 1 0 -2.133867 -4.027274 0.223814 12 6 0 -4.345481 -0.811553 -0.007264 13 6 0 -5.457069 -0.107347 -0.028065 14 1 0 -4.395375 -1.877600 0.121918 15 1 0 -6.419576 -0.568821 0.085313 16 1 0 -5.457022 0.959059 -0.167448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085408 0.000000 3 H 1.086150 1.745596 0.000000 4 C 1.546233 2.156913 2.160329 0.000000 5 H 2.153741 2.422149 2.492415 1.086812 0.000000 6 H 2.167204 2.508966 3.054469 1.085033 1.750344 7 C 2.531831 3.452967 2.742790 1.508675 2.128459 8 C 3.590031 4.492684 3.950621 2.507889 3.186242 9 H 2.839823 3.798439 2.616323 2.196455 2.535623 10 H 4.464515 5.433968 4.658883 3.488344 4.089692 11 H 3.906095 4.667557 4.506615 2.769394 3.493297 12 C 1.518798 2.140566 2.145112 2.550148 3.468512 13 C 2.511412 2.789318 2.862034 3.803676 4.628342 14 H 2.210645 2.951547 2.892626 2.626277 3.688502 15 H 3.493011 3.810592 3.861775 4.635236 5.546511 16 H 2.771668 2.762870 2.893221 4.259714 4.900333 6 7 8 9 10 6 H 0.000000 7 C 2.139988 0.000000 8 C 2.638325 1.316560 0.000000 9 H 3.074909 1.077132 2.073234 0.000000 10 H 3.709368 2.092476 1.073399 2.417162 0.000000 11 H 2.451871 2.093859 1.074839 3.043492 1.823890 12 C 2.774017 3.086251 3.741629 3.499522 4.520008 13 C 4.012099 4.347311 4.985451 4.621961 5.679511 14 H 2.623123 2.809991 3.090674 3.410440 3.826691 15 H 4.720768 5.011019 5.434185 5.325340 6.035804 16 H 4.581795 4.957393 5.774115 5.100697 6.485798 11 12 13 14 15 11 H 0.000000 12 C 3.909667 0.000000 13 C 5.145186 1.316042 0.000000 14 H 3.121843 1.075004 2.069658 0.000000 15 H 5.508846 2.090301 1.073421 2.410732 0.000000 16 H 6.004995 2.096723 1.075477 3.042608 1.823408 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 0.708974 0.939306 0.114369 2 1 0 1.266161 1.714382 -0.402265 3 1 0 0.748963 1.172508 1.174435 4 6 0 -0.762919 0.984265 -0.357165 5 1 0 -1.133422 1.998633 -0.234918 6 1 0 -0.814990 0.745007 -1.414209 7 6 0 -1.636738 0.041045 0.432062 8 6 0 -2.339542 -0.946529 -0.081840 9 1 0 -1.667588 0.221900 1.493454 10 1 0 -2.949941 -1.585236 0.527792 11 1 0 -2.343842 -1.151671 -1.136912 12 6 0 1.362653 -0.407847 -0.139859 13 6 0 2.636125 -0.670258 0.063550 14 1 0 0.713011 -1.183083 -0.504012 15 1 0 3.049764 -1.641903 -0.128911 16 1 0 3.320568 0.069569 0.438841 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2663479 1.8650025 1.5985802 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 216.8626151551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007864 0.002049 -0.001126 Ang= 0.94 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=4722815. 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) = -231.689587619 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 -0.000521120 0.000976179 0.000489596 2 1 -0.000222353 0.000143997 -0.000169610 3 1 0.000075591 -0.000571039 -0.000262131 4 6 0.000738081 -0.000294315 0.000500198 5 1 -0.000082610 0.000015506 -0.000104122 6 1 -0.000284802 -0.000012501 -0.000215442 7 6 0.000668826 -0.000173596 -0.000086865 8 6 0.000480761 -0.000360506 0.000087082 9 1 -0.000538667 -0.000023830 0.000049976 10 1 -0.000206018 0.000174418 -0.000098212 11 1 -0.000284066 0.000244023 0.000023302 12 6 0.000022942 -0.000261014 -0.000105204 13 6 -0.000181195 0.000277751 -0.000302610 14 1 0.000010767 -0.000016691 -0.000386103 15 1 0.000095810 -0.000117198 0.000166398 16 1 0.000228053 -0.000001185 0.000413747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976179 RMS 0.000324858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668504 RMS 0.000197203 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.53D-04 DEPred=-9.51D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.4000D+00 6.9517D-01 Trust test= 1.61D+00 RLast= 2.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00022 0.00257 0.00361 0.01290 0.01476 Eigenvalues --- 0.02652 0.02681 0.02733 0.03752 0.03975 Eigenvalues --- 0.04902 0.05290 0.05515 0.09248 0.09783 Eigenvalues --- 0.12803 0.12905 0.15609 0.15993 0.16000 Eigenvalues --- 0.16002 0.16032 0.17183 0.21048 0.21985 Eigenvalues --- 0.22558 0.24330 0.27729 0.28501 0.31200 Eigenvalues --- 0.37044 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37318 0.38072 Eigenvalues --- 0.53937 0.62469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.91957691D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.53418 -1.53769 0.00351 Iteration 1 RMS(Cart)= 0.16328561 RMS(Int)= 0.27186455 Iteration 2 RMS(Cart)= 0.13267047 RMS(Int)= 0.20431833 Iteration 3 RMS(Cart)= 0.09783907 RMS(Int)= 0.14483958 Iteration 4 RMS(Cart)= 0.09922365 RMS(Int)= 0.08557585 Iteration 5 RMS(Cart)= 0.10031013 RMS(Int)= 0.02663392 Iteration 6 RMS(Cart)= 0.04538575 RMS(Int)= 0.00136578 Iteration 7 RMS(Cart)= 0.00167946 RMS(Int)= 0.00070915 Iteration 8 RMS(Cart)= 0.00000140 RMS(Int)= 0.00070915 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05112 -0.00003 -0.00074 -0.00380 -0.00454 2.04658 R2 2.05253 0.00002 -0.00129 -0.00598 -0.00727 2.04525 R3 2.92196 0.00067 0.00845 0.04761 0.05606 2.97802 R4 2.87011 -0.00014 0.00107 0.00214 0.00320 2.87331 R5 2.05378 -0.00006 -0.00108 -0.00575 -0.00683 2.04695 R6 2.05042 -0.00016 -0.00192 -0.01045 -0.01237 2.03805 R7 2.85098 0.00011 0.00098 0.00249 0.00347 2.85445 R8 2.48794 -0.00005 -0.00083 -0.00369 -0.00452 2.48342 R9 2.03548 -0.00012 -0.00144 -0.00742 -0.00886 2.02663 R10 2.02843 -0.00004 -0.00025 -0.00149 -0.00175 2.02668 R11 2.03115 -0.00004 -0.00089 -0.00441 -0.00530 2.02585 R12 2.48696 -0.00004 -0.00115 -0.00534 -0.00650 2.48046 R13 2.03146 -0.00003 -0.00266 -0.01335 -0.01601 2.01545 R14 2.02847 -0.00002 -0.00031 -0.00158 -0.00190 2.02658 R15 2.03236 -0.00005 -0.00086 -0.00441 -0.00527 2.02709 A1 1.86746 0.00013 0.00382 0.02250 0.02619 1.89365 A2 1.89943 0.00006 -0.00233 -0.00924 -0.01133 1.88810 A3 1.91004 -0.00001 -0.00514 -0.02172 -0.02675 1.88328 A4 1.90333 -0.00011 -0.00177 -0.01391 -0.01563 1.88770 A5 1.91555 -0.00011 -0.00119 -0.01026 -0.01140 1.90415 A6 1.96540 0.00004 0.00649 0.03233 0.03901 2.00442 A7 1.89373 -0.00006 -0.00676 -0.03630 -0.04301 1.85073 A8 1.91385 -0.00007 0.00030 -0.00112 -0.00065 1.91320 A9 1.95373 0.00002 -0.00356 -0.02022 -0.02395 1.92977 A10 1.87447 0.00014 0.00519 0.03037 0.03515 1.90962 A11 1.90417 0.00007 0.00314 0.02015 0.02224 1.92640 A12 1.92194 -0.00009 0.00198 0.00873 0.01042 1.93236 A13 2.18213 -0.00014 -0.00298 -0.01433 -0.01794 2.16419 A14 2.01208 0.00011 0.00545 0.02620 0.03098 2.04305 A15 2.08897 0.00002 -0.00245 -0.01208 -0.01512 2.07384 A16 2.12729 -0.00008 -0.00176 -0.00917 -0.01271 2.11458 A17 2.12758 -0.00018 -0.00550 -0.02901 -0.03628 2.09130 A18 2.02824 0.00026 0.00716 0.03729 0.04265 2.07089 A19 2.17421 -0.00032 -0.00643 -0.03447 -0.04114 2.13307 A20 2.02223 0.00012 0.00893 0.04473 0.05340 2.07563 A21 2.08671 0.00019 -0.00253 -0.01049 -0.01323 2.07348 A22 2.12429 -0.00008 -0.00347 -0.01831 -0.02419 2.10010 A23 2.13246 -0.00016 -0.00327 -0.01710 -0.02278 2.10968 A24 2.02641 0.00025 0.00673 0.03465 0.03895 2.06536 D1 -0.92474 -0.00007 0.03819 0.16781 0.20631 -0.71843 D2 1.11772 0.00002 0.04072 0.18286 0.22350 1.34123 D3 -3.02702 -0.00013 0.04102 0.17944 0.22019 -2.80683 D4 1.10671 0.00006 0.04048 0.18186 0.22269 1.32940 D5 -3.13402 0.00015 0.04300 0.19691 0.23989 -2.89413 D6 -0.99557 0.00000 0.04331 0.19349 0.23657 -0.75900 D7 -3.04574 -0.00013 0.04205 0.18057 0.22292 -2.82282 D8 -1.00328 -0.00004 0.04458 0.19562 0.24011 -0.76317 D9 1.13517 -0.00019 0.04488 0.19220 0.23680 1.37197 D10 0.92127 -0.00037 -0.10995 -0.95361 -1.06312 -0.14185 D11 -2.22859 -0.00033 -0.11793 -0.98551 -1.10359 2.95101 D12 -1.12314 -0.00046 -0.11087 -0.96220 -1.07283 -2.19597 D13 2.01019 -0.00042 -0.11886 -0.99410 -1.11330 0.89690 D14 3.03623 -0.00027 -0.11217 -0.95908 -1.07104 1.96518 D15 -0.11363 -0.00023 -0.12015 -0.99098 -1.11151 -1.22514 D16 -2.11141 0.00011 0.05325 0.31624 0.36903 -1.74238 D17 1.03535 -0.00016 0.07285 0.36142 0.43445 1.46980 D18 2.07558 0.00012 0.06188 0.36103 0.42301 2.49859 D19 -1.06085 -0.00015 0.08148 0.40621 0.48843 -0.57242 D20 0.02242 -0.00003 0.05259 0.30708 0.35908 0.38150 D21 -3.11401 -0.00030 0.07219 0.35227 0.42450 -2.68951 D22 -3.13581 -0.00034 0.00651 -0.01564 -0.00972 3.13766 D23 -0.00715 0.00012 -0.01843 -0.10106 -0.11989 -0.12704 D24 0.00041 -0.00006 -0.01393 -0.06257 -0.07610 -0.07569 D25 3.12907 0.00040 -0.03886 -0.14799 -0.18627 2.94280 D26 3.13783 0.00016 -0.01952 -0.08356 -0.10249 3.03534 D27 0.00558 -0.00034 0.00899 0.01716 0.02644 0.03202 D28 0.00478 0.00011 -0.01127 -0.05079 -0.06237 -0.05758 D29 -3.12747 -0.00038 0.01723 0.04992 0.06657 -3.06090 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 2.120699 0.001800 NO RMS Displacement 0.536905 0.001200 NO Predicted change in Energy=-9.953457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.046452 -0.289039 -0.547795 2 1 0 -2.982028 0.681315 -0.071178 3 1 0 -2.869494 -0.163240 -1.608095 4 6 0 -1.901499 -1.200768 0.036401 5 1 0 -1.024820 -0.569012 0.111480 6 1 0 -2.179724 -1.546127 1.019485 7 6 0 -1.631317 -2.368081 -0.883395 8 6 0 -2.100424 -3.580277 -0.689589 9 1 0 -0.964032 -2.197219 -1.705390 10 1 0 -1.882463 -4.375774 -1.375065 11 1 0 -2.615863 -3.813197 0.221083 12 6 0 -4.455655 -0.820160 -0.338146 13 6 0 -5.318911 -0.222170 0.449336 14 1 0 -4.768114 -1.682628 -0.882214 15 1 0 -6.333509 -0.565743 0.500592 16 1 0 -5.063734 0.688914 0.954778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083005 0.000000 3 H 1.082301 1.757285 0.000000 4 C 1.575898 2.172868 2.172060 0.000000 5 H 2.144767 2.329667 2.554293 1.083198 0.000000 6 H 2.188117 2.606671 3.048333 1.078488 1.764378 7 C 2.537253 3.432628 2.630513 1.510511 2.143424 8 C 3.427437 4.395546 3.620948 2.495736 3.296415 9 H 3.052483 3.876714 2.788785 2.214858 2.440445 10 H 4.329048 5.336976 4.332895 3.474660 4.175740 11 H 3.632667 4.518864 4.090527 2.714629 3.614992 12 C 1.520492 2.120678 2.135468 2.609380 3.469275 13 C 2.482501 2.558952 3.199396 3.578669 4.321303 14 H 2.240100 3.071825 2.537756 3.048528 4.029866 15 H 3.461275 3.621394 4.075288 4.501271 5.322931 16 H 2.698804 2.320806 3.479823 3.796583 4.313509 6 7 8 9 10 6 H 0.000000 7 C 2.144134 0.000000 8 C 2.658005 1.314169 0.000000 9 H 3.053976 1.072445 2.058176 0.000000 10 H 3.718755 2.082221 1.072474 2.387201 0.000000 11 H 2.442800 2.068227 1.072032 3.008526 1.844467 12 C 2.747736 3.266534 3.645390 3.994631 4.509868 13 C 3.454334 4.469838 4.788809 5.244867 5.691225 14 H 3.214787 3.210817 3.279443 3.925998 3.977803 15 H 4.299341 5.222495 5.331318 6.029871 6.151930 16 H 3.649261 4.950312 5.450793 5.675721 6.418701 11 12 13 14 15 11 H 0.000000 12 C 3.557505 0.000000 13 C 4.500449 1.312604 0.000000 14 H 3.223162 1.066533 2.051668 0.000000 15 H 4.944186 2.072328 1.072417 2.368554 0.000000 16 H 5.176812 2.078152 1.072688 3.014323 1.841949 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 0.631337 0.866442 0.373206 2 1 0 1.294857 1.651195 0.031439 3 1 0 0.354964 1.072989 1.399038 4 6 0 -0.675832 0.910252 -0.505909 5 1 0 -0.917369 1.958743 -0.630991 6 1 0 -0.478338 0.470335 -1.470587 7 6 0 -1.806903 0.189248 0.188694 8 6 0 -2.179047 -1.038979 -0.094161 9 1 0 -2.371220 0.747325 0.909969 10 1 0 -2.987497 -1.508707 0.431162 11 1 0 -1.748653 -1.546228 -0.934823 12 6 0 1.394317 -0.447619 0.318428 13 6 0 2.582201 -0.544673 -0.231520 14 1 0 0.969963 -1.310145 0.780451 15 1 0 3.134991 -1.461453 -0.168133 16 1 0 3.071864 0.317922 -0.639956 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2016721 1.9040849 1.6498180 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 217.2288682520 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998997 0.037683 0.020887 -0.012204 Ang= 5.13 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=4722989. 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) = -231.687083897 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0016 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 -0.000806594 -0.007368466 0.005561256 2 1 0.000626067 0.001408892 -0.001139761 3 1 0.001318451 0.002077727 -0.001765320 4 6 -0.008935433 0.005778579 -0.012343631 5 1 0.003019334 -0.002863845 0.002242933 6 1 -0.000634746 0.000514472 0.002893356 7 6 0.005965570 -0.001026666 0.006687196 8 6 0.007527367 -0.000348616 0.004535447 9 1 -0.004534954 0.005591261 -0.006490689 10 1 -0.002043504 -0.002248588 0.001533822 11 1 -0.007894249 -0.003780166 -0.003067049 12 6 0.011040886 0.005059257 0.001223441 13 6 -0.005688984 0.004627660 -0.007703825 14 1 0.004012205 -0.006836143 -0.003728963 15 1 -0.000592296 0.000101492 0.006712333 16 1 -0.002379120 -0.000686849 0.004849454 ------------------------------------------------------------------- Cartesian Forces: Max 0.012343631 RMS 0.004915754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011082063 RMS 0.003849909 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 2.50D-03 DEPred=-9.95D-04 R=-2.52D+00 Trust test=-2.52D+00 RLast= 2.96D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00257 0.00366 0.01271 0.01459 Eigenvalues --- 0.02700 0.02726 0.02767 0.03673 0.04155 Eigenvalues --- 0.04881 0.05311 0.05775 0.09249 0.09795 Eigenvalues --- 0.12731 0.13015 0.15686 0.15985 0.15999 Eigenvalues --- 0.16010 0.16030 0.17594 0.21093 0.22034 Eigenvalues --- 0.22641 0.25502 0.27815 0.28562 0.32218 Eigenvalues --- 0.37088 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37244 0.37341 0.38882 Eigenvalues --- 0.53957 0.65040 RFO step: Lambda=-7.34706621D-04 EMin= 1.25721071D-03 Quartic linear search produced a step of -0.59133. Iteration 1 RMS(Cart)= 0.13427530 RMS(Int)= 0.10719600 Iteration 2 RMS(Cart)= 0.10273445 RMS(Int)= 0.04774785 Iteration 3 RMS(Cart)= 0.07813861 RMS(Int)= 0.00385973 Iteration 4 RMS(Cart)= 0.00532306 RMS(Int)= 0.00010779 Iteration 5 RMS(Cart)= 0.00001062 RMS(Int)= 0.00010731 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04658 0.00080 0.00269 0.00014 0.00282 2.04941 R2 2.04525 0.00219 0.00430 0.00016 0.00446 2.04972 R3 2.97802 -0.00789 -0.03315 0.00179 -0.03136 2.94666 R4 2.87331 -0.00653 -0.00189 -0.00508 -0.00697 2.86635 R5 2.04695 0.00093 0.00404 -0.00014 0.00390 2.05085 R6 2.03805 0.00264 0.00731 0.00028 0.00759 2.04564 R7 2.85445 -0.00072 -0.00205 0.00201 -0.00004 2.85441 R8 2.48342 0.00719 0.00267 0.00145 0.00412 2.48754 R9 2.02663 0.00304 0.00524 0.00075 0.00599 2.03261 R10 2.02668 0.00027 0.00103 0.00005 0.00109 2.02777 R11 2.02585 0.00201 0.00314 0.00055 0.00369 2.02954 R12 2.48046 0.00985 0.00384 0.00273 0.00657 2.48703 R13 2.01545 0.00625 0.00947 0.00166 0.01112 2.02658 R14 2.02658 0.00085 0.00112 0.00039 0.00152 2.02809 R15 2.02709 0.00114 0.00312 -0.00017 0.00295 2.03003 A1 1.89365 -0.00243 -0.01548 0.00124 -0.01425 1.87940 A2 1.88810 0.00358 0.00670 0.00384 0.01051 1.89861 A3 1.88328 0.00436 0.01582 0.00075 0.01657 1.89986 A4 1.88770 0.00252 0.00924 -0.00122 0.00799 1.89569 A5 1.90415 0.00328 0.00674 0.00178 0.00847 1.91262 A6 2.00442 -0.01108 -0.02307 -0.00602 -0.02912 1.97530 A7 1.85073 0.00321 0.02543 0.00364 0.02903 1.87975 A8 1.91320 -0.00134 0.00039 -0.00385 -0.00349 1.90971 A9 1.92977 0.00091 0.01416 -0.00106 0.01313 1.94290 A10 1.90962 -0.00109 -0.02078 -0.00065 -0.02128 1.88834 A11 1.92640 -0.00152 -0.01315 0.00219 -0.01077 1.91564 A12 1.93236 -0.00007 -0.00616 -0.00017 -0.00623 1.92614 A13 2.16419 0.00163 0.01061 -0.00160 0.00896 2.17315 A14 2.04305 -0.00398 -0.01832 0.00068 -0.01768 2.02537 A15 2.07384 0.00254 0.00894 0.00180 0.01070 2.08454 A16 2.11458 0.00106 0.00752 0.00026 0.00759 2.12217 A17 2.09130 0.00555 0.02146 0.00455 0.02583 2.11713 A18 2.07089 -0.00582 -0.02522 -0.00200 -0.02740 2.04349 A19 2.13307 0.00709 0.02433 0.00328 0.02727 2.16034 A20 2.07563 -0.00912 -0.03158 -0.00372 -0.03563 2.04000 A21 2.07348 0.00211 0.00782 0.00184 0.00933 2.08281 A22 2.10010 0.00383 0.01430 0.00375 0.01797 2.11807 A23 2.10968 0.00281 0.01347 0.00157 0.01496 2.12464 A24 2.06536 -0.00569 -0.02303 -0.00230 -0.02542 2.03994 D1 -0.71843 -0.00026 -0.12200 0.01808 -0.10398 -0.82241 D2 1.34123 -0.00045 -0.13216 0.01736 -0.11480 1.22642 D3 -2.80683 -0.00084 -0.13021 0.01386 -0.11632 -2.92315 D4 1.32940 0.00015 -0.13169 0.02095 -0.11080 1.21860 D5 -2.89413 -0.00004 -0.14185 0.02023 -0.12163 -3.01576 D6 -0.75900 -0.00042 -0.13989 0.01673 -0.12314 -0.88214 D7 -2.82282 -0.00122 -0.13182 0.01826 -0.11359 -2.93641 D8 -0.76317 -0.00141 -0.14199 0.01753 -0.12442 -0.88758 D9 1.37197 -0.00180 -0.14003 0.01404 -0.12594 1.24603 D10 -0.14185 -0.00039 0.62866 -0.10553 0.52323 0.38137 D11 2.95101 0.00161 0.65259 -0.07157 0.58089 -2.75129 D12 -2.19597 -0.00173 0.63440 -0.10839 0.52612 -1.66985 D13 0.89690 0.00027 0.65833 -0.07443 0.58379 1.48068 D14 1.96518 0.00017 0.63335 -0.10399 0.52949 2.49467 D15 -1.22514 0.00217 0.65728 -0.07003 0.58715 -0.63799 D16 -1.74238 0.00244 -0.21822 0.04985 -0.16830 -1.91068 D17 1.46980 -0.00065 -0.25691 0.03488 -0.22202 1.24778 D18 2.49859 -0.00113 -0.25014 0.04469 -0.20554 2.29305 D19 -0.57242 -0.00422 -0.28883 0.02971 -0.25926 -0.83168 D20 0.38150 0.00132 -0.21233 0.04415 -0.16808 0.21342 D21 -2.68951 -0.00177 -0.25102 0.02917 -0.22180 -2.91131 D22 3.13766 -0.00204 0.00575 -0.00930 -0.00352 3.13414 D23 -0.12704 0.00511 0.07090 0.01739 0.08833 -0.03871 D24 -0.07569 0.00085 0.04500 0.00588 0.05083 -0.02485 D25 2.94280 0.00801 0.11015 0.03257 0.14268 3.08548 D26 3.03534 0.00536 0.06061 0.04298 0.10375 3.13908 D27 0.03202 -0.00236 -0.01564 0.01739 0.00191 0.03393 D28 -0.05758 0.00366 0.03688 0.00921 0.04593 -0.01165 D29 -3.06090 -0.00406 -0.03936 -0.01638 -0.05591 -3.11681 Item Value Threshold Converged? Maximum Force 0.011082 0.000450 NO RMS Force 0.003850 0.000300 NO Maximum Displacement 0.985558 0.001800 NO RMS Displacement 0.269632 0.001200 NO Predicted change in Energy=-2.579299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997083 -0.251501 -0.377708 2 1 0 -2.909357 0.650746 0.217601 3 1 0 -2.863680 0.025801 -1.417804 4 6 0 -1.854484 -1.232649 0.026333 5 1 0 -0.928362 -0.667522 0.053168 6 1 0 -2.044830 -1.616981 1.020251 7 6 0 -1.731069 -2.368560 -0.961620 8 6 0 -2.062911 -3.616905 -0.708071 9 1 0 -1.327453 -2.114259 -1.925657 10 1 0 -1.961884 -4.386909 -1.448558 11 1 0 -2.420472 -3.913580 0.260215 12 6 0 -4.382973 -0.835717 -0.180996 13 6 0 -5.418919 -0.138206 0.234166 14 1 0 -4.502862 -1.880711 -0.390040 15 1 0 -6.383926 -0.591289 0.357769 16 1 0 -5.347774 0.915034 0.433243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084499 0.000000 3 H 1.084663 1.751340 0.000000 4 C 1.559305 2.167145 2.165111 0.000000 5 H 2.153679 2.385207 2.527828 1.085260 0.000000 6 H 2.173847 2.556216 3.051780 1.082504 1.755910 7 C 2.534893 3.448932 2.687727 1.510489 2.137209 8 C 3.508242 4.448167 3.796612 2.503492 3.250469 9 H 2.941714 3.839431 2.682865 2.205734 2.483560 10 H 4.395447 5.389968 4.504020 3.483704 4.142123 11 H 3.761681 4.590631 4.304753 2.749988 3.578568 12 C 1.516805 2.130727 2.140131 2.567839 3.466621 13 C 2.500503 2.630707 3.047155 3.734461 4.525267 14 H 2.218523 3.052336 2.716248 2.758125 3.800698 15 H 3.482396 3.692550 3.990688 4.586614 5.464592 16 H 2.746669 2.462159 3.223016 4.120824 4.709580 6 7 8 9 10 6 H 0.000000 7 C 2.142692 0.000000 8 C 2.643316 1.316348 0.000000 9 H 3.072505 1.075612 2.069145 0.000000 10 H 3.711387 2.089047 1.073048 2.407294 0.000000 11 H 2.448086 2.086922 1.073985 3.034844 1.831460 12 C 2.742313 3.160945 3.659986 3.743623 4.480998 13 C 3.766853 4.472652 4.924627 5.030877 5.730107 14 H 2.846119 2.871852 3.011457 3.534952 3.722641 15 H 4.507624 5.152529 5.381592 5.753381 6.101147 16 H 4.202989 5.080176 5.712389 5.559137 6.566279 11 12 13 14 15 11 H 0.000000 12 C 3.676862 0.000000 13 C 4.821287 1.316080 0.000000 14 H 2.981901 1.072419 2.065216 0.000000 15 H 5.172629 2.086582 1.073219 2.400048 0.000000 16 H 5.649296 2.091234 1.074247 3.034446 1.829840 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 0.673150 0.902815 0.228578 2 1 0 1.308029 1.656655 -0.223962 3 1 0 0.552026 1.159348 1.275485 4 6 0 -0.725525 0.945500 -0.459403 5 1 0 -1.037395 1.983806 -0.508870 6 1 0 -0.640656 0.569523 -1.470963 7 6 0 -1.743595 0.142940 0.315844 8 6 0 -2.257426 -0.999540 -0.088495 9 1 0 -2.064024 0.564795 1.251956 10 1 0 -2.974112 -1.534686 0.504304 11 1 0 -1.997544 -1.422235 -1.040983 12 6 0 1.355080 -0.446981 0.111451 13 6 0 2.650860 -0.599636 -0.060938 14 1 0 0.726641 -1.314205 0.166859 15 1 0 3.093142 -1.574548 -0.136654 16 1 0 3.318633 0.240963 -0.099395 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3623055 1.8749483 1.6059614 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 216.9888497849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.67D-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\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999436 0.030857 0.011955 -0.005676 Ang= 3.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.009012 -0.007658 0.006967 Ang= -1.57 deg. Keep R1 ints in memory in canonical form, NReq=4722786. 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) = -231.690963652 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000630235 -0.002311188 0.002322800 2 1 -0.000034260 0.000795000 -0.001214718 3 1 0.000725395 0.000110009 -0.001443977 4 6 -0.004400050 0.002287883 -0.003763125 5 1 0.001003735 -0.001257837 0.000326157 6 1 -0.000056880 -0.000029062 0.000861316 7 6 0.002559443 -0.000430309 0.003028950 8 6 0.002018189 0.000301184 0.000231970 9 1 -0.002257739 0.001842733 -0.001306426 10 1 -0.000468082 -0.000860568 0.000632487 11 1 -0.001694890 -0.001232018 -0.000483789 12 6 0.002840405 0.001948272 0.002665804 13 6 -0.000336265 -0.000362284 -0.002670401 14 1 0.001948885 -0.001804561 -0.001912384 15 1 -0.000552601 0.000959135 0.000434986 16 1 -0.000665050 0.000043611 0.002290348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004400050 RMS 0.001698885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003882960 RMS 0.001286856 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -1.38D-03 DEPred=-2.58D-03 R= 5.33D-01 TightC=F SS= 1.41D+00 RLast= 1.45D+00 DXNew= 1.2000D+00 4.3404D+00 Trust test= 5.33D-01 RLast= 1.45D+00 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00257 0.00479 0.01461 0.01538 Eigenvalues --- 0.02680 0.02733 0.03121 0.03780 0.04105 Eigenvalues --- 0.05007 0.05307 0.05674 0.09297 0.09812 Eigenvalues --- 0.12817 0.12901 0.15716 0.15999 0.16006 Eigenvalues --- 0.16032 0.16048 0.18220 0.21278 0.22027 Eigenvalues --- 0.22749 0.26555 0.28224 0.28852 0.35867 Eigenvalues --- 0.37126 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37242 0.37280 0.37398 0.53048 Eigenvalues --- 0.54036 1.31572 RFO step: Lambda=-3.23243651D-04 EMin= 9.21877044D-06 Quartic linear search produced a step of 0.26425. Iteration 1 RMS(Cart)= 0.09814525 RMS(Int)= 0.02617583 Iteration 2 RMS(Cart)= 0.04365000 RMS(Int)= 0.00109740 Iteration 3 RMS(Cart)= 0.00163374 RMS(Int)= 0.00002282 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00002280 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04941 -0.00001 -0.00045 -0.00070 -0.00116 2.04825 R2 2.04972 0.00150 -0.00074 -0.00079 -0.00153 2.04818 R3 2.94666 -0.00293 0.00653 0.00911 0.01564 2.96230 R4 2.86635 -0.00315 -0.00100 -0.00096 -0.00195 2.86439 R5 2.05085 0.00021 -0.00077 -0.00110 -0.00187 2.04897 R6 2.04564 0.00081 -0.00126 -0.00187 -0.00313 2.04251 R7 2.85441 -0.00108 0.00091 0.00276 0.00367 2.85808 R8 2.48754 0.00181 -0.00011 -0.00071 -0.00082 2.48672 R9 2.03261 0.00076 -0.00076 -0.00141 -0.00217 2.03044 R10 2.02777 0.00014 -0.00018 -0.00031 -0.00048 2.02728 R11 2.02954 0.00047 -0.00043 -0.00072 -0.00115 2.02839 R12 2.48703 0.00158 0.00002 -0.00075 -0.00073 2.48630 R13 2.02658 0.00191 -0.00129 -0.00180 -0.00309 2.02349 R14 2.02809 0.00014 -0.00010 -0.00026 -0.00036 2.02773 R15 2.03003 0.00042 -0.00061 -0.00091 -0.00152 2.02851 A1 1.87940 -0.00086 0.00315 0.00584 0.00899 1.88839 A2 1.89861 0.00121 -0.00022 0.00074 0.00053 1.89914 A3 1.89986 0.00172 -0.00269 -0.00343 -0.00612 1.89373 A4 1.89569 0.00097 -0.00202 -0.00339 -0.00539 1.89030 A5 1.91262 0.00095 -0.00077 -0.00258 -0.00335 1.90927 A6 1.97530 -0.00388 0.00262 0.00308 0.00571 1.98100 A7 1.87975 0.00076 -0.00369 -0.00455 -0.00822 1.87153 A8 1.90971 -0.00015 -0.00109 -0.00183 -0.00292 1.90679 A9 1.94290 0.00074 -0.00286 -0.00304 -0.00592 1.93698 A10 1.88834 -0.00023 0.00366 0.00612 0.00973 1.89807 A11 1.91564 -0.00077 0.00303 0.00381 0.00676 1.92240 A12 1.92614 -0.00033 0.00111 -0.00034 0.00071 1.92685 A13 2.17315 0.00131 -0.00237 -0.00375 -0.00613 2.16702 A14 2.02537 -0.00185 0.00351 0.00547 0.00898 2.03435 A15 2.08454 0.00056 -0.00117 -0.00169 -0.00287 2.08168 A16 2.12217 0.00058 -0.00135 -0.00212 -0.00349 2.11868 A17 2.11713 0.00123 -0.00276 -0.00493 -0.00772 2.10941 A18 2.04349 -0.00177 0.00403 0.00697 0.01097 2.05446 A19 2.16034 0.00229 -0.00366 -0.00597 -0.00965 2.15070 A20 2.04000 -0.00364 0.00470 0.00629 0.01098 2.05098 A21 2.08281 0.00135 -0.00103 -0.00031 -0.00135 2.08145 A22 2.11807 0.00078 -0.00164 -0.00287 -0.00457 2.11350 A23 2.12464 0.00089 -0.00207 -0.00385 -0.00596 2.11867 A24 2.03994 -0.00161 0.00358 0.00655 0.01007 2.05001 D1 -0.82241 -0.00023 0.02704 0.00131 0.02838 -0.79403 D2 1.22642 -0.00016 0.02872 0.00505 0.03377 1.26019 D3 -2.92315 -0.00020 0.02745 0.00136 0.02880 -2.89435 D4 1.21860 -0.00004 0.02957 0.00680 0.03639 1.25499 D5 -3.01576 0.00002 0.03125 0.01054 0.04178 -2.97398 D6 -0.88214 -0.00002 0.02997 0.00685 0.03681 -0.84533 D7 -2.93641 -0.00071 0.02889 0.00313 0.03204 -2.90437 D8 -0.88758 -0.00065 0.03057 0.00688 0.03743 -0.85015 D9 1.24603 -0.00069 0.02930 0.00319 0.03247 1.27850 D10 0.38137 -0.00043 -0.14267 -0.14224 -0.28491 0.09646 D11 -2.75129 -0.00090 -0.13812 -0.14416 -0.28226 -3.03354 D12 -1.66985 -0.00094 -0.14447 -0.14581 -0.29030 -1.96014 D13 1.48068 -0.00141 -0.13992 -0.14773 -0.28764 1.19304 D14 2.49467 -0.00024 -0.14310 -0.14171 -0.28483 2.20984 D15 -0.63799 -0.00070 -0.13856 -0.14363 -0.28218 -0.92016 D16 -1.91068 0.00025 0.05304 0.00002 0.05303 -1.85764 D17 1.24778 -0.00071 0.05613 -0.00191 0.05421 1.30199 D18 2.29305 -0.00065 0.05747 0.00513 0.06263 2.35568 D19 -0.83168 -0.00162 0.06056 0.00320 0.06381 -0.76787 D20 0.21342 0.00032 0.05047 -0.00459 0.04584 0.25926 D21 -2.91131 -0.00064 0.05356 -0.00652 0.04702 -2.86429 D22 3.13414 -0.00058 -0.00350 -0.00747 -0.01098 3.12316 D23 -0.03871 0.00083 -0.00834 -0.01073 -0.01908 -0.05779 D24 -0.02485 0.00040 -0.00668 -0.00542 -0.01209 -0.03694 D25 3.08548 0.00180 -0.01152 -0.00868 -0.02018 3.06530 D26 3.13908 -0.00014 0.00033 -0.00775 -0.00744 3.13164 D27 0.03393 -0.00198 0.00749 -0.00211 0.00536 0.03928 D28 -0.01165 0.00031 -0.00434 -0.00576 -0.01008 -0.02173 D29 -3.11681 -0.00152 0.00282 -0.00012 0.00272 -3.11409 Item Value Threshold Converged? Maximum Force 0.003883 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.572947 0.001800 NO RMS Displacement 0.138060 0.001200 NO Predicted change in Energy=-6.020883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012073 -0.251730 -0.467493 2 1 0 -2.948650 0.679050 0.084264 3 1 0 -2.842313 -0.035905 -1.515984 4 6 0 -1.875925 -1.211458 0.027881 5 1 0 -0.964100 -0.627482 0.084342 6 1 0 -2.119792 -1.571468 1.017403 7 6 0 -1.693281 -2.371627 -0.925058 8 6 0 -2.081794 -3.603305 -0.672753 9 1 0 -1.198212 -2.156831 -1.854167 10 1 0 -1.944734 -4.390247 -1.388868 11 1 0 -2.515512 -3.860635 0.274775 12 6 0 -4.405207 -0.822080 -0.290169 13 6 0 -5.369789 -0.186213 0.339354 14 1 0 -4.596146 -1.795558 -0.693231 15 1 0 -6.346928 -0.618675 0.437171 16 1 0 -5.223584 0.800958 0.734824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083887 0.000000 3 H 1.083851 1.755923 0.000000 4 C 1.567579 2.174382 2.167798 0.000000 5 H 2.154044 2.376019 2.537458 1.084270 0.000000 6 H 2.177794 2.573438 3.049269 1.080847 1.759925 7 C 2.538216 3.449828 2.669282 1.512430 2.143043 8 C 3.484337 4.434307 3.743764 2.500840 3.267714 9 H 2.973611 3.855355 2.704766 2.212493 2.480228 10 H 4.372123 5.373615 4.447707 3.480892 4.158171 11 H 3.717758 4.564279 4.235821 2.736451 3.591159 12 C 1.515772 2.124888 2.136196 2.578767 3.466893 13 C 2.492814 2.583731 3.138951 3.654481 4.435070 14 H 2.223432 3.072853 2.617104 2.874157 3.893685 15 H 3.474812 3.654713 4.054228 4.528661 5.394386 16 H 2.728461 2.369265 3.381853 3.969434 4.539469 6 7 8 9 10 6 H 0.000000 7 C 2.143670 0.000000 8 C 2.643186 1.315914 0.000000 9 H 3.072111 1.074464 2.066093 0.000000 10 H 3.710296 2.086426 1.072793 2.400405 0.000000 11 H 2.438929 2.081540 1.073378 3.028304 1.836842 12 C 2.737599 3.187275 3.644150 3.809522 4.471340 13 C 3.597383 4.459987 4.848896 5.108514 5.691367 14 H 3.018081 2.968539 3.096826 3.608912 3.774428 15 H 4.371860 5.156058 5.322716 5.841696 6.077703 16 H 3.916859 5.028274 5.590138 5.626278 6.496886 11 12 13 14 15 11 H 0.000000 12 C 3.622557 0.000000 13 C 4.653218 1.315692 0.000000 14 H 3.087169 1.070783 2.062704 0.000000 15 H 5.021595 2.083429 1.073029 2.393344 0.000000 16 H 5.410706 2.086769 1.073442 3.029012 1.834627 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 0.661785 0.901281 0.293673 2 1 0 1.323245 1.649681 -0.127253 3 1 0 0.465193 1.165601 1.326253 4 6 0 -0.696213 0.929289 -0.488862 5 1 0 -0.984213 1.969183 -0.595249 6 1 0 -0.549237 0.507043 -1.472903 7 6 0 -1.767310 0.165925 0.257778 8 6 0 -2.220821 -1.015299 -0.103701 9 1 0 -2.181326 0.644383 1.126191 10 1 0 -2.971036 -1.525090 0.469163 11 1 0 -1.875832 -1.485321 -1.004924 12 6 0 1.361328 -0.442440 0.242519 13 6 0 2.609298 -0.591158 -0.146712 14 1 0 0.796498 -1.305416 0.530296 15 1 0 3.073813 -1.558325 -0.161059 16 1 0 3.214498 0.252667 -0.418685 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2242745 1.9007229 1.6322994 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 217.1920942921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.91D-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\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.007791 0.003925 -0.001455 Ang= 1.01 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=4722932. 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) = -231.691163647 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 -0.000519183 -0.004627736 0.002638679 2 1 0.000708571 0.000948117 -0.001191628 3 1 0.001037502 0.001275879 -0.001538056 4 6 -0.007051159 0.003300566 -0.007435773 5 1 0.001749890 -0.001736175 0.000812953 6 1 0.000123846 0.000079228 0.001692047 7 6 0.002437730 -0.000001177 0.004772918 8 6 0.002817850 0.000846308 0.000567501 9 1 -0.002389308 0.003027348 -0.002321173 10 1 -0.000636750 -0.001567685 0.001227899 11 1 -0.002774029 -0.002285834 -0.000968008 12 6 0.005108220 0.002448335 0.003712850 13 6 -0.001162856 -0.000070531 -0.004056307 14 1 0.002715147 -0.002943757 -0.002432183 15 1 -0.000732951 0.001373267 0.001787169 16 1 -0.001432521 -0.000066152 0.002731113 ------------------------------------------------------------------- Cartesian Forces: Max 0.007435773 RMS 0.002657638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006652133 RMS 0.002061154 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.00D-04 DEPred=-6.02D-04 R= 3.32D-01 Trust test= 3.32D-01 RLast= 7.21D-01 DXMaxT set to 1.20D+00 ITU= 0 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00231 0.00262 0.01322 0.01499 Eigenvalues --- 0.02645 0.02729 0.02785 0.03784 0.04079 Eigenvalues --- 0.04748 0.05309 0.05617 0.09259 0.09732 Eigenvalues --- 0.12789 0.12899 0.15686 0.15995 0.16003 Eigenvalues --- 0.16026 0.16047 0.18025 0.21288 0.22000 Eigenvalues --- 0.22771 0.26399 0.28071 0.28397 0.35674 Eigenvalues --- 0.37130 0.37216 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37241 0.37284 0.37376 0.49583 Eigenvalues --- 0.53978 0.89165 RFO step: Lambda=-1.05153994D-03 EMin= 2.32059163D-04 Quartic linear search produced a step of -0.30738. Iteration 1 RMS(Cart)= 0.13559973 RMS(Int)= 0.02221940 Iteration 2 RMS(Cart)= 0.03568673 RMS(Int)= 0.00083430 Iteration 3 RMS(Cart)= 0.00105046 RMS(Int)= 0.00007842 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00007842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04825 0.00025 0.00036 -0.00107 -0.00072 2.04753 R2 2.04818 0.00190 0.00047 -0.00014 0.00033 2.04851 R3 2.96230 -0.00569 -0.00481 0.01360 0.00879 2.97109 R4 2.86439 -0.00421 0.00060 -0.00140 -0.00080 2.86359 R5 2.04897 0.00058 0.00058 -0.00152 -0.00095 2.04802 R6 2.04251 0.00149 0.00096 -0.00329 -0.00233 2.04018 R7 2.85808 -0.00215 -0.00113 0.00809 0.00697 2.86504 R8 2.48672 0.00315 0.00025 -0.00262 -0.00237 2.48435 R9 2.03044 0.00151 0.00067 -0.00313 -0.00246 2.02798 R10 2.02728 0.00025 0.00015 -0.00077 -0.00062 2.02666 R11 2.02839 0.00081 0.00035 -0.00144 -0.00109 2.02730 R12 2.48630 0.00326 0.00023 -0.00318 -0.00295 2.48334 R13 2.02349 0.00311 0.00095 -0.00205 -0.00110 2.02239 R14 2.02773 0.00028 0.00011 -0.00083 -0.00072 2.02702 R15 2.02851 0.00075 0.00047 -0.00146 -0.00099 2.02752 A1 1.88839 -0.00159 -0.00276 0.01510 0.01236 1.90075 A2 1.89914 0.00174 -0.00016 0.00559 0.00543 1.90457 A3 1.89373 0.00298 0.00188 0.00003 0.00192 1.89566 A4 1.89030 0.00172 0.00166 -0.00886 -0.00727 1.88303 A5 1.90927 0.00194 0.00103 -0.00882 -0.00786 1.90141 A6 1.98100 -0.00665 -0.00175 -0.00196 -0.00376 1.97724 A7 1.87153 0.00148 0.00253 -0.00272 -0.00019 1.87134 A8 1.90679 -0.00027 0.00090 -0.00588 -0.00501 1.90177 A9 1.93698 0.00075 0.00182 -0.00230 -0.00050 1.93648 A10 1.89807 -0.00058 -0.00299 0.01442 0.01146 1.90953 A11 1.92240 -0.00115 -0.00208 0.00581 0.00375 1.92615 A12 1.92685 -0.00022 -0.00022 -0.00883 -0.00907 1.91778 A13 2.16702 0.00210 0.00188 -0.00663 -0.00505 2.16198 A14 2.03435 -0.00315 -0.00276 0.00858 0.00551 2.03986 A15 2.08168 0.00106 0.00088 -0.00125 -0.00067 2.08100 A16 2.11868 0.00096 0.00107 -0.00355 -0.00261 2.11607 A17 2.10941 0.00234 0.00237 -0.01062 -0.00838 2.10103 A18 2.05446 -0.00323 -0.00337 0.01510 0.01160 2.06606 A19 2.15070 0.00407 0.00296 -0.01175 -0.00882 2.14188 A20 2.05098 -0.00557 -0.00337 0.00692 0.00352 2.05449 A21 2.08145 0.00151 0.00042 0.00497 0.00536 2.08681 A22 2.11350 0.00152 0.00140 -0.00535 -0.00407 2.10943 A23 2.11867 0.00159 0.00183 -0.00889 -0.00718 2.11149 A24 2.05001 -0.00301 -0.00310 0.01535 0.01212 2.06214 D1 -0.79403 -0.00019 -0.00872 -0.12201 -0.13074 -0.92477 D2 1.26019 -0.00018 -0.01038 -0.10956 -0.11994 1.14025 D3 -2.89435 -0.00015 -0.00885 -0.12606 -0.13491 -3.02925 D4 1.25499 -0.00017 -0.01119 -0.10588 -0.11709 1.13790 D5 -2.97398 -0.00017 -0.01284 -0.09342 -0.10629 -3.08026 D6 -0.84533 -0.00013 -0.01132 -0.10993 -0.12125 -0.96658 D7 -2.90437 -0.00084 -0.00985 -0.12474 -0.13457 -3.03894 D8 -0.85015 -0.00084 -0.01151 -0.11228 -0.12377 -0.97393 D9 1.27850 -0.00081 -0.00998 -0.12878 -0.13874 1.13976 D10 0.09646 0.00011 0.08758 0.00851 0.09608 0.19254 D11 -3.03354 -0.00008 0.08676 -0.00589 0.08087 -2.95268 D12 -1.96014 -0.00079 0.08923 -0.00467 0.08458 -1.87556 D13 1.19304 -0.00097 0.08841 -0.01907 0.06937 1.26242 D14 2.20984 0.00009 0.08755 0.01435 0.10189 2.31173 D15 -0.92016 -0.00009 0.08674 -0.00004 0.08668 -0.83349 D16 -1.85764 0.00060 -0.01630 -0.21485 -0.23113 -2.08878 D17 1.30199 -0.00056 -0.01666 -0.26103 -0.27773 1.02426 D18 2.35568 -0.00098 -0.01925 -0.21374 -0.23297 2.12270 D19 -0.76787 -0.00213 -0.01961 -0.25992 -0.27957 -1.04744 D20 0.25926 0.00062 -0.01409 -0.22977 -0.24381 0.01545 D21 -2.86429 -0.00054 -0.01445 -0.27594 -0.29040 3.12850 D22 3.12316 -0.00043 0.00338 -0.03410 -0.03068 3.09248 D23 -0.05779 0.00155 0.00586 -0.00542 0.00049 -0.05730 D24 -0.03694 0.00072 0.00372 0.01334 0.01701 -0.01993 D25 3.06530 0.00270 0.00620 0.04202 0.04818 3.11348 D26 3.13164 0.00063 0.00229 -0.01733 -0.01505 3.11660 D27 0.03928 -0.00182 -0.00165 -0.04525 -0.04690 -0.00761 D28 -0.02173 0.00078 0.00310 -0.00268 0.00042 -0.02131 D29 -3.11409 -0.00168 -0.00083 -0.03060 -0.03143 3.13766 Item Value Threshold Converged? Maximum Force 0.006652 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.762465 0.001800 NO RMS Displacement 0.158140 0.001200 NO Predicted change in Energy=-8.681022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992432 -0.212741 -0.394631 2 1 0 -2.943784 0.654386 0.253221 3 1 0 -2.792605 0.098481 -1.413612 4 6 0 -1.873655 -1.233892 0.026678 5 1 0 -0.934601 -0.693041 0.041223 6 1 0 -2.090574 -1.602784 1.017857 7 6 0 -1.800614 -2.391438 -0.949724 8 6 0 -1.996007 -3.647218 -0.613313 9 1 0 -1.601692 -2.148646 -1.975957 10 1 0 -1.978114 -4.428949 -1.347311 11 1 0 -2.170698 -3.913599 0.411102 12 6 0 -4.390635 -0.792491 -0.322575 13 6 0 -5.391439 -0.164062 0.252232 14 1 0 -4.554673 -1.752814 -0.765520 15 1 0 -6.374802 -0.592290 0.266210 16 1 0 -5.251714 0.797893 0.706410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083508 0.000000 3 H 1.084026 1.763580 0.000000 4 C 1.572231 2.182222 2.166592 0.000000 5 H 2.157620 2.428440 2.489023 1.083768 0.000000 6 H 2.177312 2.531295 3.049458 1.079617 1.765707 7 C 2.544657 3.468567 2.720099 1.516116 2.148606 8 C 3.582780 4.489205 3.912200 2.499740 3.206581 9 H 2.860503 3.824583 2.604628 2.218397 2.575425 10 H 4.439915 5.416135 4.600589 3.479533 4.119946 11 H 3.875668 4.635631 4.451195 2.723389 3.469401 12 C 1.515346 2.125646 2.130233 2.579147 3.476551 13 C 2.485163 2.580867 3.098048 3.683778 4.493078 14 H 2.224855 3.070409 2.636703 2.843364 3.857315 15 H 3.467160 3.650515 4.016354 4.552951 5.445784 16 H 2.708880 2.356378 3.321277 4.000184 4.615499 6 7 8 9 10 6 H 0.000000 7 C 2.139492 0.000000 8 C 2.617130 1.314661 0.000000 9 H 3.082190 1.073161 2.063492 0.000000 10 H 3.686988 2.083515 1.072463 2.395135 0.000000 11 H 2.390489 2.075038 1.072802 3.022727 1.842469 12 C 2.782735 3.107757 3.737410 3.514404 4.482652 13 C 3.681279 4.393168 4.940699 4.823442 5.691976 14 H 3.045444 2.833128 3.187272 3.215889 3.760164 15 H 4.465500 5.063460 5.411099 5.498376 6.054277 16 H 3.981590 4.982440 5.665713 5.403689 6.500316 11 12 13 14 15 11 H 0.000000 12 C 3.899707 0.000000 13 C 4.945447 1.314130 0.000000 14 H 3.425897 1.070200 2.064009 0.000000 15 H 5.359718 2.079343 1.072650 2.392520 0.000000 16 H 5.637200 2.080766 1.072920 3.026309 1.840574 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 0.712175 0.920871 0.239838 2 1 0 1.363446 1.618528 -0.273103 3 1 0 0.595328 1.241059 1.268885 4 6 0 -0.706200 0.946616 -0.437997 5 1 0 -1.030194 1.980470 -0.464949 6 1 0 -0.619907 0.571300 -1.446592 7 6 0 -1.695590 0.103958 0.342800 8 6 0 -2.326010 -0.936300 -0.155964 9 1 0 -1.858342 0.372961 1.368872 10 1 0 -2.984237 -1.529867 0.447852 11 1 0 -2.196856 -1.206297 -1.186170 12 6 0 1.360204 -0.448797 0.221393 13 6 0 2.605814 -0.640342 -0.151037 14 1 0 0.766991 -1.284260 0.530309 15 1 0 3.041630 -1.620260 -0.130958 16 1 0 3.219785 0.180335 -0.468346 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2940654 1.8705543 1.6185014 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 216.9683873343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.56D-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\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.015933 -0.008525 0.009295 Ang= -2.33 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=4722899. 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) = -231.691130481 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.002006898 -0.010928475 0.002037882 2 1 0.001725798 0.001316290 -0.001915365 3 1 0.001301305 0.002499124 -0.001099512 4 6 -0.009660778 0.004707624 -0.010209422 5 1 0.002172358 -0.001351737 0.001219808 6 1 0.001495082 -0.000147810 0.002806133 7 6 -0.000769567 0.003313453 0.004865675 8 6 0.000895352 0.001388797 -0.000240282 9 1 0.000176259 0.003430418 -0.001990044 10 1 0.000938274 -0.002444342 0.002090281 11 1 -0.002137691 -0.004093807 -0.000287489 12 6 0.005363170 0.003849683 0.003119865 13 6 -0.001332504 -0.001857432 -0.001509170 14 1 0.002490535 -0.002746850 -0.002793055 15 1 -0.001448768 0.002194376 0.002281342 16 1 -0.003215724 0.000870687 0.001623352 ------------------------------------------------------------------- Cartesian Forces: Max 0.010928475 RMS 0.003469156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008490271 RMS 0.002559496 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 8 DE= 3.32D-05 DEPred=-8.68D-04 R=-3.82D-02 Trust test=-3.82D-02 RLast= 7.76D-01 DXMaxT set to 6.00D-01 ITU= -1 0 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00257 0.00302 0.01454 0.01504 Eigenvalues --- 0.02626 0.02714 0.02892 0.03755 0.04046 Eigenvalues --- 0.04441 0.05366 0.05576 0.09045 0.09686 Eigenvalues --- 0.12696 0.12857 0.15790 0.15909 0.16000 Eigenvalues --- 0.16018 0.16076 0.17146 0.21472 0.21824 Eigenvalues --- 0.22414 0.23162 0.27235 0.28725 0.32361 Eigenvalues --- 0.37130 0.37189 0.37227 0.37230 0.37231 Eigenvalues --- 0.37235 0.37259 0.37273 0.37312 0.38251 Eigenvalues --- 0.53986 0.62558 RFO step: Lambda=-1.51739749D-03 EMin= 1.88692382D-03 Quartic linear search produced a step of -0.51569. Iteration 1 RMS(Cart)= 0.10190884 RMS(Int)= 0.00602914 Iteration 2 RMS(Cart)= 0.00782559 RMS(Int)= 0.00006303 Iteration 3 RMS(Cart)= 0.00003097 RMS(Int)= 0.00005830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04753 -0.00001 0.00037 0.00136 0.00173 2.04926 R2 2.04851 0.00199 -0.00017 0.00563 0.00546 2.05397 R3 2.97109 -0.00849 -0.00453 -0.01432 -0.01885 2.95223 R4 2.86359 -0.00247 0.00042 -0.01429 -0.01387 2.84972 R5 2.04802 0.00122 0.00049 0.00343 0.00392 2.05194 R6 2.04018 0.00233 0.00120 0.00408 0.00528 2.04546 R7 2.86504 -0.00412 -0.00359 -0.01478 -0.01837 2.84668 R8 2.48435 0.00536 0.00122 0.00207 0.00329 2.48764 R9 2.02798 0.00271 0.00127 0.00445 0.00572 2.03370 R10 2.02666 0.00037 0.00032 0.00089 0.00121 2.02787 R11 2.02730 0.00109 0.00056 0.00145 0.00201 2.02931 R12 2.48334 0.00619 0.00152 0.00254 0.00406 2.48740 R13 2.02239 0.00324 0.00057 0.00662 0.00718 2.02957 R14 2.02702 0.00048 0.00037 0.00088 0.00125 2.02827 R15 2.02752 0.00105 0.00051 0.00176 0.00227 2.02979 A1 1.90075 -0.00200 -0.00638 -0.00966 -0.01614 1.88461 A2 1.90457 0.00069 -0.00280 0.00386 0.00115 1.90573 A3 1.89566 0.00260 -0.00099 0.01945 0.01841 1.91407 A4 1.88303 0.00165 0.00375 0.00097 0.00483 1.88786 A5 1.90141 0.00209 0.00405 0.00973 0.01380 1.91521 A6 1.97724 -0.00502 0.00194 -0.02440 -0.02236 1.95488 A7 1.87134 0.00174 0.00010 0.01607 0.01620 1.88754 A8 1.90177 -0.00010 0.00259 -0.00003 0.00256 1.90434 A9 1.93648 0.00090 0.00026 0.00600 0.00625 1.94273 A10 1.90953 -0.00114 -0.00591 -0.00881 -0.01478 1.89474 A11 1.92615 -0.00165 -0.00193 -0.00953 -0.01155 1.91460 A12 1.91778 0.00025 0.00468 -0.00341 0.00123 1.91901 A13 2.16198 0.00340 0.00260 0.01357 0.01633 2.17831 A14 2.03986 -0.00456 -0.00284 -0.02219 -0.02488 2.01498 A15 2.08100 0.00118 0.00035 0.00806 0.00856 2.08957 A16 2.11607 0.00119 0.00135 0.00675 0.00815 2.12422 A17 2.10103 0.00364 0.00432 0.01238 0.01675 2.11778 A18 2.06606 -0.00483 -0.00598 -0.01895 -0.02487 2.04118 A19 2.14188 0.00604 0.00455 0.02033 0.02490 2.16677 A20 2.05449 -0.00632 -0.00181 -0.02929 -0.03109 2.02340 A21 2.08681 0.00027 -0.00276 0.00895 0.00620 2.09301 A22 2.10943 0.00218 0.00210 0.00950 0.01151 2.12094 A23 2.11149 0.00251 0.00370 0.00903 0.01264 2.12413 A24 2.06214 -0.00467 -0.00625 -0.01779 -0.02413 2.03800 D1 -0.92477 0.00061 0.06742 -0.00468 0.06278 -0.86199 D2 1.14025 0.00018 0.06185 -0.00619 0.05568 1.19593 D3 -3.02925 0.00099 0.06957 -0.00666 0.06290 -2.96635 D4 1.13790 -0.00046 0.06038 -0.01353 0.04688 1.18478 D5 -3.08026 -0.00090 0.05481 -0.01504 0.03977 -3.04049 D6 -0.96658 -0.00008 0.06253 -0.01551 0.04700 -0.91958 D7 -3.03894 0.00014 0.06940 -0.01601 0.05339 -2.98555 D8 -0.97393 -0.00029 0.06383 -0.01752 0.04629 -0.92764 D9 1.13976 0.00052 0.07155 -0.01799 0.05352 1.19328 D10 0.19254 -0.00014 -0.04955 0.04151 -0.00792 0.18462 D11 -2.95268 -0.00003 -0.04170 0.03988 -0.00176 -2.95443 D12 -1.87556 -0.00041 -0.04362 0.03642 -0.00726 -1.88282 D13 1.26242 -0.00031 -0.03577 0.03479 -0.00110 1.26131 D14 2.31173 -0.00072 -0.05254 0.04418 -0.00834 2.30338 D15 -0.83349 -0.00061 -0.04470 0.04255 -0.00218 -0.83567 D16 -2.08878 0.00033 0.11919 0.03083 0.14999 -1.93879 D17 1.02426 0.00086 0.14322 0.00757 0.15078 1.17504 D18 2.12270 -0.00135 0.12014 0.01314 0.13332 2.25603 D19 -1.04744 -0.00083 0.14417 -0.01012 0.13412 -0.91332 D20 0.01545 0.00096 0.12573 0.03242 0.15810 0.17355 D21 3.12850 0.00148 0.14976 0.00915 0.15889 -2.99580 D22 3.09248 0.00151 0.01582 0.01235 0.02815 3.12063 D23 -0.05730 0.00170 -0.00025 0.03888 0.03861 -0.01869 D24 -0.01993 0.00106 -0.00877 0.03659 0.02783 0.00790 D25 3.11348 0.00125 -0.02484 0.06312 0.03829 -3.13141 D26 3.11660 0.00066 0.00776 0.02088 0.02868 -3.13791 D27 -0.00761 -0.00026 0.02418 -0.02962 -0.00539 -0.01301 D28 -0.02131 0.00057 -0.00022 0.02262 0.02236 0.00105 D29 3.13766 -0.00035 0.01621 -0.02788 -0.01171 3.12595 Item Value Threshold Converged? Maximum Force 0.008490 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.530760 0.001800 NO RMS Displacement 0.102448 0.001200 NO Predicted change in Energy=-1.055385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985953 -0.214179 -0.430073 2 1 0 -2.920546 0.689851 0.165260 3 1 0 -2.805148 0.053671 -1.467834 4 6 0 -1.866304 -1.206859 0.018939 5 1 0 -0.925446 -0.665488 0.046429 6 1 0 -2.087986 -1.563315 1.016639 7 6 0 -1.754458 -2.371472 -0.929952 8 6 0 -2.084618 -3.612154 -0.639055 9 1 0 -1.398377 -2.131446 -1.916751 10 1 0 -2.002214 -4.401808 -1.361005 11 1 0 -2.451564 -3.878912 0.334277 12 6 0 -4.362306 -0.814638 -0.291565 13 6 0 -5.380072 -0.205633 0.279267 14 1 0 -4.485841 -1.803425 -0.692214 15 1 0 -6.342269 -0.674648 0.358017 16 1 0 -5.284935 0.777247 0.701912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084421 0.000000 3 H 1.086914 1.756427 0.000000 4 C 1.562254 2.174935 2.163528 0.000000 5 H 2.162503 2.414847 2.518622 1.085841 0.000000 6 H 2.172438 2.548482 3.049847 1.082409 1.760369 7 C 2.533846 3.454121 2.697144 1.506396 2.133299 8 C 3.521692 4.455664 3.826789 2.503211 3.239816 9 H 2.899401 3.822497 2.637284 2.195612 2.495350 10 H 4.401206 5.394238 4.528510 3.482874 4.135261 11 H 3.781543 4.595879 4.340257 2.753514 3.569032 12 C 1.508006 2.133271 2.135956 2.545638 3.456658 13 C 2.497006 2.619954 3.122473 3.662893 4.484347 14 H 2.200928 3.066241 2.622045 2.779137 3.810105 15 H 3.478214 3.688794 4.046654 4.520231 5.425785 16 H 2.747659 2.426102 3.373530 4.011255 4.638565 6 7 8 9 10 6 H 0.000000 7 C 2.133911 0.000000 8 C 2.634213 1.316404 0.000000 9 H 3.066449 1.076187 2.072663 0.000000 10 H 3.703726 2.090323 1.073105 2.414128 0.000000 11 H 2.441270 2.087249 1.073864 3.038086 1.830113 12 C 2.728451 3.103569 3.624183 3.627683 4.425101 13 C 3.636599 4.392966 4.827806 4.938132 5.631012 14 H 2.954241 2.799938 3.006692 3.337592 3.656129 15 H 4.395730 5.058270 5.267892 5.633729 5.973511 16 H 3.974640 5.004167 5.595271 5.515725 6.469504 11 12 13 14 15 11 H 0.000000 12 C 3.665022 0.000000 13 C 4.698102 1.316277 0.000000 14 H 3.082144 1.074002 2.072767 0.000000 15 H 5.040383 2.088495 1.073312 2.413182 0.000000 16 H 5.462871 2.091014 1.074120 3.040066 1.828720 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 0.686045 0.936337 0.255110 2 1 0 1.339872 1.661962 -0.216002 3 1 0 0.532137 1.243160 1.286397 4 6 0 -0.698690 0.947083 -0.468099 5 1 0 -1.031319 1.977746 -0.546482 6 1 0 -0.580107 0.546428 -1.466609 7 6 0 -1.719311 0.140527 0.291525 8 6 0 -2.231048 -1.001095 -0.118038 9 1 0 -2.010447 0.543954 1.245812 10 1 0 -2.942715 -1.544611 0.473295 11 1 0 -1.951907 -1.431872 -1.061275 12 6 0 1.331236 -0.426230 0.220149 13 6 0 2.583398 -0.642214 -0.123399 14 1 0 0.701554 -1.251277 0.496333 15 1 0 2.998926 -1.631738 -0.136738 16 1 0 3.234230 0.159802 -0.418222 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0972167 1.9345985 1.6481299 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 217.7676711878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-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\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001060 -0.003332 0.004450 Ang= -0.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.014861 0.005264 -0.004964 Ang= 1.89 deg. Keep R1 ints in memory in canonical form, NReq=4722930. 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) = -231.692195379 A.U. after 11 cycles NFock= 11 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 0.003550368 -0.003455815 0.000953297 2 1 0.000061416 0.000327467 -0.000953518 3 1 -0.000127988 0.000630171 -0.000030270 4 6 -0.004171003 0.002909501 -0.001240659 5 1 0.000327017 -0.000850176 0.000697036 6 1 0.000592236 0.000810335 0.001361196 7 6 -0.000147372 -0.000031440 -0.001052863 8 6 0.000376747 0.000751794 -0.000393672 9 1 0.000470956 0.000023325 -0.000543264 10 1 -0.000150873 -0.000622112 0.000505435 11 1 0.000220229 -0.001340647 0.000290279 12 6 -0.000461428 0.001426259 0.000352573 13 6 0.000740049 -0.001855543 0.001205979 14 1 0.000271390 -0.000156494 -0.001123544 15 1 -0.000510040 0.000857153 -0.000004129 16 1 -0.001041704 0.000576224 -0.000023878 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171003 RMS 0.001251370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002935881 RMS 0.000732695 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 Update second derivatives using D2CorX and points 7 9 8 10 DE= -1.03D-03 DEPred=-1.06D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 1.0091D+00 1.3021D+00 Trust test= 9.78D-01 RLast= 4.34D-01 DXMaxT set to 1.01D+00 ITU= 1 -1 0 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00258 0.00286 0.01501 0.01524 Eigenvalues --- 0.02712 0.02765 0.02962 0.03777 0.04060 Eigenvalues --- 0.04976 0.05382 0.05620 0.09010 0.09589 Eigenvalues --- 0.12397 0.12778 0.15210 0.15895 0.16000 Eigenvalues --- 0.16053 0.16075 0.16118 0.20781 0.21600 Eigenvalues --- 0.22062 0.23331 0.28544 0.28729 0.30468 Eigenvalues --- 0.36923 0.37224 0.37230 0.37230 0.37231 Eigenvalues --- 0.37240 0.37252 0.37284 0.37300 0.37513 Eigenvalues --- 0.53988 0.60211 RFO step: Lambda=-8.24581355D-04 EMin= 1.36140750D-03 Quartic linear search produced a step of -0.01073. Iteration 1 RMS(Cart)= 0.09660558 RMS(Int)= 0.00531762 Iteration 2 RMS(Cart)= 0.00840436 RMS(Int)= 0.00003352 Iteration 3 RMS(Cart)= 0.00003223 RMS(Int)= 0.00002454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04926 -0.00025 -0.00001 -0.00085 -0.00086 2.04839 R2 2.05397 0.00016 -0.00006 0.00118 0.00112 2.05509 R3 2.95223 -0.00294 0.00011 -0.00483 -0.00472 2.94751 R4 2.84972 0.00061 0.00016 -0.00307 -0.00292 2.84680 R5 2.05194 -0.00012 -0.00003 0.00011 0.00008 2.05202 R6 2.04546 0.00087 -0.00003 0.00180 0.00176 2.04722 R7 2.84668 0.00175 0.00012 0.00326 0.00339 2.85006 R8 2.48764 0.00112 -0.00001 0.00230 0.00229 2.48994 R9 2.03370 0.00066 -0.00003 0.00225 0.00222 2.03592 R10 2.02787 0.00011 -0.00001 0.00027 0.00026 2.02814 R11 2.02931 0.00052 -0.00001 0.00111 0.00110 2.03041 R12 2.48740 0.00094 -0.00001 0.00276 0.00274 2.49015 R13 2.02957 0.00053 -0.00007 0.00205 0.00199 2.03156 R14 2.02827 0.00008 -0.00001 0.00038 0.00038 2.02864 R15 2.02979 0.00043 -0.00001 0.00073 0.00072 2.03051 A1 1.88461 -0.00045 0.00004 -0.00626 -0.00622 1.87839 A2 1.90573 -0.00022 -0.00007 0.00011 0.00004 1.90576 A3 1.91407 0.00007 -0.00022 0.00415 0.00393 1.91800 A4 1.88786 0.00057 0.00003 0.00371 0.00374 1.89161 A5 1.91521 -0.00029 -0.00006 0.00160 0.00154 1.91675 A6 1.95488 0.00030 0.00028 -0.00348 -0.00320 1.95168 A7 1.88754 0.00016 -0.00017 0.00385 0.00370 1.89124 A8 1.90434 -0.00029 0.00003 -0.00030 -0.00033 1.90401 A9 1.94273 0.00104 -0.00006 0.00739 0.00730 1.95003 A10 1.89474 -0.00053 0.00004 -0.00904 -0.00899 1.88576 A11 1.91460 -0.00088 0.00008 -0.01027 -0.01019 1.90441 A12 1.91901 0.00046 0.00008 0.00790 0.00795 1.92696 A13 2.17831 0.00062 -0.00012 0.00391 0.00374 2.18205 A14 2.01498 -0.00023 0.00021 -0.00376 -0.00360 2.01138 A15 2.08957 -0.00038 -0.00008 0.00030 0.00017 2.08973 A16 2.12422 0.00029 -0.00006 0.00175 0.00169 2.12591 A17 2.11778 0.00105 -0.00009 0.00639 0.00630 2.12408 A18 2.04118 -0.00133 0.00014 -0.00813 -0.00799 2.03319 A19 2.16677 0.00152 -0.00017 0.00896 0.00873 2.17551 A20 2.02340 -0.00135 0.00030 -0.01132 -0.01108 2.01232 A21 2.09301 -0.00017 -0.00012 0.00231 0.00213 2.09514 A22 2.12094 0.00052 -0.00008 0.00472 0.00464 2.12558 A23 2.12413 0.00075 -0.00006 0.00317 0.00312 2.12725 A24 2.03800 -0.00125 0.00013 -0.00783 -0.00770 2.03030 D1 -0.86199 0.00025 0.00073 -0.00203 -0.00129 -0.86328 D2 1.19593 -0.00045 0.00069 -0.01081 -0.01013 1.18580 D3 -2.96635 0.00060 0.00077 0.00365 0.00443 -2.96192 D4 1.18478 -0.00009 0.00075 -0.00736 -0.00660 1.17818 D5 -3.04049 -0.00079 0.00071 -0.01614 -0.01543 -3.05592 D6 -0.91958 0.00026 0.00080 -0.00167 -0.00088 -0.92046 D7 -2.98555 0.00012 0.00087 -0.00506 -0.00418 -2.98973 D8 -0.92764 -0.00058 0.00083 -0.01384 -0.01301 -0.94065 D9 1.19328 0.00047 0.00091 0.00063 0.00154 1.19481 D10 0.18462 -0.00062 -0.00095 -0.19118 -0.19210 -0.00748 D11 -2.95443 -0.00070 -0.00085 -0.17107 -0.17195 -3.12638 D12 -1.88282 0.00006 -0.00083 -0.18700 -0.18780 -2.07062 D13 1.26131 -0.00002 -0.00073 -0.16689 -0.16765 1.09366 D14 2.30338 -0.00066 -0.00100 -0.19049 -0.19147 2.11192 D15 -0.83567 -0.00074 -0.00091 -0.17039 -0.17132 -1.00699 D16 -1.93879 -0.00067 0.00087 -0.09087 -0.09002 -2.02881 D17 1.17504 -0.00023 0.00136 -0.07145 -0.07013 1.10491 D18 2.25603 -0.00095 0.00107 -0.09365 -0.09257 2.16346 D19 -0.91332 -0.00051 0.00156 -0.07423 -0.07267 -0.98599 D20 0.17355 -0.00004 0.00092 -0.08106 -0.08010 0.09345 D21 -2.99580 0.00040 0.00141 -0.06164 -0.06021 -3.05601 D22 3.12063 0.00034 0.00003 0.01498 0.01502 3.13565 D23 -0.01869 -0.00023 -0.00042 0.01380 0.01339 -0.00530 D24 0.00790 -0.00012 -0.00048 -0.00516 -0.00565 0.00225 D25 -3.13141 -0.00069 -0.00093 -0.00634 -0.00728 -3.13870 D26 -3.13791 -0.00045 -0.00015 0.01581 0.01571 -3.12220 D27 -0.01301 0.00042 0.00056 0.02062 0.02122 0.00821 D28 0.00105 -0.00038 -0.00024 -0.00507 -0.00535 -0.00430 D29 3.12595 0.00049 0.00046 -0.00027 0.00016 3.12611 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.000733 0.000300 NO Maximum Displacement 0.430330 0.001800 NO RMS Displacement 0.096575 0.001200 NO Predicted change in Energy=-5.093829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985344 -0.191201 -0.476613 2 1 0 -2.916372 0.716769 0.111443 3 1 0 -2.765391 0.068042 -1.509612 4 6 0 -1.907038 -1.204597 0.016464 5 1 0 -0.952331 -0.689847 0.068532 6 1 0 -2.163791 -1.537350 1.014955 7 6 0 -1.781993 -2.384133 -0.915035 8 6 0 -2.055645 -3.632675 -0.595081 9 1 0 -1.447410 -2.149003 -1.911766 10 1 0 -1.953168 -4.433334 -1.302396 11 1 0 -2.393917 -3.902337 0.388429 12 6 0 -4.376270 -0.761329 -0.378071 13 6 0 -5.354562 -0.232021 0.328462 14 1 0 -4.537392 -1.675747 -0.919935 15 1 0 -6.325309 -0.687437 0.380174 16 1 0 -5.222105 0.672992 0.892338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083964 0.000000 3 H 1.087507 1.752559 0.000000 4 C 1.559757 2.172424 2.164553 0.000000 5 H 2.163094 2.416168 2.520342 1.085884 0.000000 6 H 2.170679 2.542394 3.051663 1.083343 1.755452 7 C 2.539531 3.457754 2.708090 1.508188 2.127521 8 C 3.566808 4.489732 3.877552 2.508313 3.212152 9 H 2.873656 3.803140 2.610381 2.195731 2.509148 10 H 4.443310 5.426810 4.578758 3.488017 4.110330 11 H 3.856244 4.656804 4.416385 2.766443 3.535618 12 C 1.506463 2.134409 2.136158 2.539538 3.453682 13 C 2.502599 2.625276 3.189413 3.595645 4.433599 14 H 2.193004 3.068482 2.555094 2.831535 3.847301 15 H 3.483633 3.696602 4.100616 4.463279 5.382009 16 H 2.761152 2.434774 3.488664 3.909242 4.557078 6 7 8 9 10 6 H 0.000000 7 C 2.141885 0.000000 8 C 2.644674 1.317617 0.000000 9 H 3.074577 1.077360 2.074824 0.000000 10 H 3.714997 2.092505 1.073243 2.417703 0.000000 11 H 2.457367 2.092466 1.074447 3.043181 1.826228 12 C 2.727232 3.106782 3.698246 3.585538 4.495489 13 C 3.515135 4.352139 4.827031 4.894821 5.646256 14 H 3.065442 2.845006 3.177132 3.279587 3.798523 15 H 4.294593 5.019767 5.277839 5.584180 5.998200 16 H 3.775438 4.944389 5.547762 5.484067 6.448052 11 12 13 14 15 11 H 0.000000 12 C 3.792516 0.000000 13 C 4.715955 1.317728 0.000000 14 H 3.356189 1.075053 2.076199 0.000000 15 H 5.078533 2.092641 1.073512 2.421505 0.000000 16 H 5.402426 2.094434 1.074501 3.044625 1.824867 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 0.701172 0.954562 0.267323 2 1 0 1.358754 1.663738 -0.222199 3 1 0 0.523683 1.313744 1.278341 4 6 0 -0.663326 0.915176 -0.487286 5 1 0 -1.008209 1.935731 -0.623911 6 1 0 -0.513965 0.477425 -1.466928 7 6 0 -1.704406 0.140800 0.281559 8 6 0 -2.272229 -0.975355 -0.128184 9 1 0 -1.974620 0.558172 1.237326 10 1 0 -3.005424 -1.487800 0.464840 11 1 0 -2.024577 -1.420585 -1.074163 12 6 0 1.354399 -0.402088 0.314495 13 6 0 2.545360 -0.677638 -0.177534 14 1 0 0.768051 -1.178637 0.771560 15 1 0 2.960113 -1.666840 -0.134095 16 1 0 3.150372 0.072315 -0.653014 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0160652 1.9257632 1.6559197 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 217.5359908780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-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\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.010746 -0.000709 0.005100 Ang= 1.37 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=4722928. 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) = -231.692620886 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 0.002903094 -0.000937718 0.000351135 2 1 -0.000085058 0.000247222 0.000055947 3 1 -0.000215140 0.000157128 0.000280502 4 6 -0.002570012 0.001671710 -0.000832411 5 1 0.000315130 0.000241659 0.000191786 6 1 0.000129229 -0.000018774 0.000143366 7 6 -0.000333149 -0.001513682 0.000164692 8 6 0.000062636 0.001694836 -0.000478565 9 1 -0.000022518 -0.000226764 0.000073024 10 1 0.000055549 -0.000186283 0.000044729 11 1 0.000164409 -0.000178399 -0.000001326 12 6 -0.001401825 -0.000257313 0.001099115 13 6 0.001829009 -0.001415214 -0.000432843 14 1 -0.000604748 0.000091498 -0.000130400 15 1 -0.000041361 0.000236419 -0.000346169 16 1 -0.000185244 0.000393675 -0.000182580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903094 RMS 0.000856750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002704032 RMS 0.000501760 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 9 8 10 11 DE= -4.26D-04 DEPred=-5.09D-04 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 1.6971D+00 1.4558D+00 Trust test= 8.35D-01 RLast= 4.85D-01 DXMaxT set to 1.46D+00 ITU= 1 1 -1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00270 0.00296 0.01521 0.01525 Eigenvalues --- 0.02696 0.02760 0.02938 0.03841 0.04048 Eigenvalues --- 0.05005 0.05214 0.05376 0.09025 0.09465 Eigenvalues --- 0.11972 0.12797 0.14246 0.15967 0.16014 Eigenvalues --- 0.16034 0.16095 0.16214 0.19985 0.21588 Eigenvalues --- 0.22141 0.23393 0.28654 0.28757 0.29178 Eigenvalues --- 0.36777 0.37212 0.37229 0.37230 0.37235 Eigenvalues --- 0.37245 0.37267 0.37300 0.37332 0.37470 Eigenvalues --- 0.53998 0.62671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.21753057D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03189 -0.03189 Iteration 1 RMS(Cart)= 0.01570393 RMS(Int)= 0.00008915 Iteration 2 RMS(Cart)= 0.00012194 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04839 0.00023 -0.00003 0.00079 0.00077 2.04916 R2 2.05509 -0.00027 0.00004 -0.00047 -0.00043 2.05466 R3 2.94751 -0.00270 -0.00015 -0.00999 -0.01014 2.93738 R4 2.84680 0.00073 -0.00009 0.00245 0.00236 2.84916 R5 2.05202 0.00040 0.00000 0.00148 0.00148 2.05350 R6 2.04722 0.00011 0.00006 0.00064 0.00070 2.04792 R7 2.85006 0.00044 0.00011 0.00075 0.00085 2.85092 R8 2.48994 -0.00142 0.00007 -0.00276 -0.00269 2.48725 R9 2.03592 -0.00012 0.00007 0.00003 0.00010 2.03602 R10 2.02814 0.00011 0.00001 0.00037 0.00038 2.02852 R11 2.03041 -0.00001 0.00004 0.00010 0.00013 2.03054 R12 2.49015 -0.00202 0.00009 -0.00366 -0.00357 2.48657 R13 2.03156 0.00008 0.00006 0.00058 0.00065 2.03220 R14 2.02864 -0.00008 0.00001 -0.00010 -0.00009 2.02856 R15 2.03051 0.00021 0.00002 0.00069 0.00071 2.03122 A1 1.87839 -0.00018 -0.00020 -0.00169 -0.00189 1.87650 A2 1.90576 0.00023 0.00000 0.00150 0.00150 1.90726 A3 1.91800 0.00019 0.00013 0.00089 0.00102 1.91902 A4 1.89161 0.00040 0.00012 0.00304 0.00316 1.89476 A5 1.91675 0.00006 0.00005 -0.00019 -0.00013 1.91662 A6 1.95168 -0.00068 -0.00010 -0.00347 -0.00357 1.94811 A7 1.89124 -0.00009 0.00012 0.00141 0.00153 1.89277 A8 1.90401 0.00011 -0.00001 0.00023 0.00022 1.90423 A9 1.95003 0.00002 0.00023 0.00145 0.00168 1.95170 A10 1.88576 -0.00009 -0.00029 -0.00248 -0.00277 1.88299 A11 1.90441 0.00015 -0.00032 0.00070 0.00037 1.90478 A12 1.92696 -0.00010 0.00025 -0.00140 -0.00114 1.92582 A13 2.18205 0.00004 0.00012 0.00113 0.00124 2.18329 A14 2.01138 0.00018 -0.00011 -0.00022 -0.00034 2.01104 A15 2.08973 -0.00023 0.00001 -0.00091 -0.00090 2.08883 A16 2.12591 0.00007 0.00005 0.00077 0.00082 2.12673 A17 2.12408 0.00013 0.00020 0.00181 0.00201 2.12609 A18 2.03319 -0.00020 -0.00025 -0.00258 -0.00283 2.03036 A19 2.17551 -0.00038 0.00028 -0.00014 0.00012 2.17563 A20 2.01232 0.00073 -0.00035 0.00267 0.00231 2.01462 A21 2.09514 -0.00035 0.00007 -0.00234 -0.00229 2.09285 A22 2.12558 -0.00009 0.00015 0.00031 0.00041 2.12600 A23 2.12725 0.00015 0.00010 0.00145 0.00150 2.12875 A24 2.03030 -0.00005 -0.00025 -0.00159 -0.00189 2.02842 D1 -0.86328 -0.00003 -0.00004 -0.01750 -0.01754 -0.88083 D2 1.18580 -0.00013 -0.00032 -0.01954 -0.01987 1.16593 D3 -2.96192 -0.00017 0.00014 -0.02019 -0.02005 -2.98197 D4 1.17818 0.00011 -0.00021 -0.01699 -0.01720 1.16099 D5 -3.05592 0.00001 -0.00049 -0.01903 -0.01952 -3.07544 D6 -0.92046 -0.00004 -0.00003 -0.01968 -0.01970 -0.94016 D7 -2.98973 0.00002 -0.00013 -0.01737 -0.01751 -3.00724 D8 -0.94065 -0.00008 -0.00041 -0.01941 -0.01983 -0.96048 D9 1.19481 -0.00012 0.00005 -0.02006 -0.02001 1.17480 D10 -0.00748 0.00007 -0.00613 0.00068 -0.00545 -0.01292 D11 -3.12638 -0.00013 -0.00548 -0.00879 -0.01428 -3.14066 D12 -2.07062 0.00015 -0.00599 0.00231 -0.00367 -2.07429 D13 1.09366 -0.00006 -0.00535 -0.00715 -0.01250 1.08116 D14 2.11192 0.00004 -0.00611 0.00087 -0.00523 2.10669 D15 -1.00699 -0.00016 -0.00546 -0.00859 -0.01406 -1.02105 D16 -2.02881 -0.00007 -0.00287 -0.00352 -0.00639 -2.03521 D17 1.10491 -0.00004 -0.00224 -0.00349 -0.00573 1.09919 D18 2.16346 -0.00008 -0.00295 -0.00665 -0.00961 2.15386 D19 -0.98599 -0.00005 -0.00232 -0.00662 -0.00894 -0.99493 D20 0.09345 0.00001 -0.00255 -0.00322 -0.00577 0.08768 D21 -3.05601 0.00003 -0.00192 -0.00318 -0.00510 -3.06111 D22 3.13565 0.00009 0.00048 0.00359 0.00407 3.13972 D23 -0.00530 -0.00014 0.00043 0.00058 0.00101 -0.00429 D24 0.00225 0.00006 -0.00018 0.00356 0.00338 0.00563 D25 -3.13870 -0.00017 -0.00023 0.00054 0.00031 -3.13838 D26 -3.12220 -0.00047 0.00050 -0.01195 -0.01144 -3.13364 D27 0.00821 0.00024 0.00068 0.00670 0.00739 0.01560 D28 -0.00430 -0.00024 -0.00017 -0.00200 -0.00218 -0.00648 D29 3.12611 0.00047 0.00001 0.01665 0.01665 -3.14043 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.047929 0.001800 NO RMS Displacement 0.015691 0.001200 NO Predicted change in Energy=-4.032769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978897 -0.185259 -0.473031 2 1 0 -2.913990 0.717718 0.123859 3 1 0 -2.757993 0.086334 -1.502405 4 6 0 -1.905655 -1.199515 0.012327 5 1 0 -0.946647 -0.690430 0.056814 6 1 0 -2.155200 -1.527514 1.014611 7 6 0 -1.793990 -2.384497 -0.914680 8 6 0 -2.063769 -3.630190 -0.586290 9 1 0 -1.471824 -2.154746 -1.916799 10 1 0 -1.967706 -4.435071 -1.290011 11 1 0 -2.390255 -3.897515 0.401906 12 6 0 -4.368998 -0.762179 -0.383749 13 6 0 -5.348313 -0.247615 0.328709 14 1 0 -4.531281 -1.664843 -0.945297 15 1 0 -6.320532 -0.701266 0.365027 16 1 0 -5.222988 0.653381 0.901298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084370 0.000000 3 H 1.087277 1.751489 0.000000 4 C 1.554392 2.169092 2.162013 0.000000 5 H 2.160087 2.420292 2.513066 1.086666 0.000000 6 H 2.166381 2.531850 3.050120 1.083711 1.754618 7 C 2.536870 3.457846 2.716566 1.508639 2.128768 8 C 3.566207 4.486813 3.890214 2.508290 3.209943 9 H 2.869602 3.807254 2.616943 2.195952 2.513003 10 H 4.444195 5.426390 4.594863 3.488374 4.108386 11 H 3.859127 4.653169 4.430879 2.768720 3.533905 12 C 1.507709 2.136541 2.136984 2.533021 3.451337 13 C 2.502160 2.626739 3.189711 3.585819 4.432231 14 H 2.195928 3.071696 2.553730 2.833281 3.847507 15 H 3.483551 3.698136 4.098696 4.456881 5.382728 16 H 2.761891 2.437216 3.489346 3.902331 4.561368 6 7 8 9 10 6 H 0.000000 7 C 2.141742 0.000000 8 C 2.644332 1.316196 0.000000 9 H 3.074669 1.077413 2.073062 0.000000 10 H 3.714879 2.091866 1.073445 2.416328 0.000000 11 H 2.459179 2.092404 1.074518 3.042557 1.824856 12 C 2.728012 3.089412 3.685185 3.561334 4.480809 13 C 3.507787 4.329607 4.802839 4.868944 5.619924 14 H 3.083157 2.830478 3.174916 3.247167 3.790107 15 H 4.295886 4.996049 5.253916 5.552415 5.968882 16 H 3.765696 4.927931 5.526532 5.467950 6.425810 11 12 13 14 15 11 H 0.000000 12 C 3.789856 0.000000 13 C 4.698642 1.315838 0.000000 14 H 3.373985 1.075395 2.073443 0.000000 15 H 5.066009 2.091139 1.073466 2.418026 0.000000 16 H 5.383718 2.093909 1.074876 3.043441 1.824077 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 0.702801 0.962673 0.262665 2 1 0 1.362089 1.664116 -0.236510 3 1 0 0.534844 1.332414 1.271255 4 6 0 -0.660731 0.920686 -0.482421 5 1 0 -1.012699 1.940429 -0.613136 6 1 0 -0.514230 0.490441 -1.466219 7 6 0 -1.695149 0.134996 0.284822 8 6 0 -2.264160 -0.976138 -0.132285 9 1 0 -1.959469 0.541075 1.247139 10 1 0 -2.994940 -1.494796 0.458680 11 1 0 -2.024113 -1.412706 -1.084322 12 6 0 1.347565 -0.399080 0.318304 13 6 0 2.529781 -0.688174 -0.181916 14 1 0 0.765701 -1.166282 0.797165 15 1 0 2.942756 -1.677253 -0.122721 16 1 0 3.139417 0.052791 -0.666346 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9598089 1.9420896 1.6655082 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 217.7773114690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-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\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 -0.000361 0.000549 Ang= -0.08 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=4722955. 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) = -231.692652217 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000902715 -0.000288084 0.000053576 2 1 -0.000266825 -0.000062659 0.000072157 3 1 -0.000222963 -0.000032023 0.000027747 4 6 -0.000449667 0.000501471 0.000314336 5 1 0.000029822 -0.000083972 -0.000021970 6 1 0.000059423 -0.000085002 -0.000069976 7 6 0.000267847 0.000296748 -0.000437924 8 6 -0.000105857 -0.000404976 0.000157135 9 1 0.000065113 -0.000143975 0.000081664 10 1 -0.000060794 0.000034590 -0.000072472 11 1 0.000149074 0.000077516 0.000038209 12 6 -0.000035817 -0.000305992 -0.000819345 13 6 -0.000479760 0.000701646 0.000086815 14 1 -0.000014880 0.000090445 0.000350444 15 1 0.000048128 -0.000126354 0.000038115 16 1 0.000114440 -0.000169379 0.000201488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902715 RMS 0.000287289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000711777 RMS 0.000184586 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 9 10 11 12 DE= -3.13D-05 DEPred=-4.03D-05 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 2.4483D+00 2.1019D-01 Trust test= 7.77D-01 RLast= 7.01D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 -1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00279 0.00291 0.01523 0.01584 Eigenvalues --- 0.02762 0.02816 0.03084 0.03984 0.04087 Eigenvalues --- 0.04943 0.05152 0.05375 0.09039 0.09136 Eigenvalues --- 0.12364 0.12797 0.14906 0.15907 0.15996 Eigenvalues --- 0.16036 0.16098 0.16101 0.20875 0.21416 Eigenvalues --- 0.22099 0.23660 0.26839 0.28825 0.29719 Eigenvalues --- 0.36873 0.37212 0.37230 0.37231 0.37233 Eigenvalues --- 0.37243 0.37259 0.37289 0.37377 0.37588 Eigenvalues --- 0.54082 0.64410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.40796746D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80808 0.22296 -0.03104 Iteration 1 RMS(Cart)= 0.01014453 RMS(Int)= 0.00002314 Iteration 2 RMS(Cart)= 0.00004033 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04916 -0.00003 -0.00017 0.00011 -0.00006 2.04910 R2 2.05466 -0.00008 0.00012 -0.00041 -0.00029 2.05437 R3 2.93738 -0.00016 0.00180 -0.00393 -0.00213 2.93524 R4 2.84916 0.00026 -0.00054 0.00171 0.00117 2.85033 R5 2.05350 -0.00001 -0.00028 0.00035 0.00007 2.05357 R6 2.04792 -0.00005 -0.00008 -0.00003 -0.00011 2.04781 R7 2.85092 0.00028 -0.00006 0.00102 0.00096 2.85188 R8 2.48725 0.00031 0.00059 -0.00015 0.00044 2.48769 R9 2.03602 -0.00009 0.00005 -0.00026 -0.00021 2.03580 R10 2.02852 0.00002 -0.00007 0.00012 0.00005 2.02857 R11 2.03054 -0.00003 0.00001 -0.00008 -0.00007 2.03047 R12 2.48657 0.00057 0.00077 -0.00009 0.00068 2.48726 R13 2.03220 -0.00026 -0.00006 -0.00036 -0.00042 2.03178 R14 2.02856 0.00001 0.00003 -0.00005 -0.00002 2.02854 R15 2.03122 -0.00002 -0.00011 0.00014 0.00003 2.03125 A1 1.87650 0.00013 0.00017 0.00010 0.00027 1.87677 A2 1.90726 -0.00009 -0.00029 0.00031 0.00003 1.90729 A3 1.91902 -0.00044 -0.00007 -0.00284 -0.00291 1.91611 A4 1.89476 -0.00005 -0.00049 0.00209 0.00160 1.89636 A5 1.91662 -0.00028 0.00007 -0.00078 -0.00071 1.91591 A6 1.94811 0.00071 0.00059 0.00114 0.00173 1.94984 A7 1.89277 -0.00005 -0.00018 -0.00001 -0.00018 1.89258 A8 1.90423 0.00004 -0.00005 0.00123 0.00118 1.90540 A9 1.95170 0.00026 -0.00010 0.00101 0.00092 1.95262 A10 1.88299 0.00003 0.00025 -0.00055 -0.00030 1.88269 A11 1.90478 -0.00017 -0.00039 -0.00076 -0.00115 1.90363 A12 1.92582 -0.00011 0.00047 -0.00096 -0.00050 1.92532 A13 2.18329 -0.00018 -0.00012 -0.00066 -0.00079 2.18250 A14 2.01104 0.00021 -0.00005 0.00107 0.00102 2.01206 A15 2.08883 -0.00003 0.00018 -0.00040 -0.00022 2.08861 A16 2.12673 -0.00001 -0.00010 0.00003 -0.00007 2.12666 A17 2.12609 -0.00009 -0.00019 -0.00003 -0.00023 2.12587 A18 2.03036 0.00010 0.00030 0.00000 0.00029 2.03065 A19 2.17563 -0.00036 0.00025 -0.00185 -0.00161 2.17402 A20 2.01462 0.00031 -0.00079 0.00253 0.00174 2.01637 A21 2.09285 0.00006 0.00051 -0.00069 -0.00018 2.09267 A22 2.12600 -0.00009 0.00006 -0.00056 -0.00049 2.12550 A23 2.12875 0.00001 -0.00019 0.00035 0.00016 2.12891 A24 2.02842 0.00008 0.00012 0.00023 0.00036 2.02877 D1 -0.88083 -0.00008 0.00333 0.00158 0.00491 -0.87592 D2 1.16593 -0.00005 0.00350 0.00160 0.00510 1.17103 D3 -2.98197 0.00001 0.00399 0.00191 0.00589 -2.97608 D4 1.16099 0.00000 0.00310 0.00305 0.00615 1.16713 D5 -3.07544 0.00003 0.00327 0.00307 0.00634 -3.06910 D6 -0.94016 0.00009 0.00375 0.00338 0.00713 -0.93303 D7 -3.00724 0.00007 0.00323 0.00419 0.00742 -2.99981 D8 -0.96048 0.00010 0.00340 0.00421 0.00761 -0.95286 D9 1.17480 0.00016 0.00389 0.00452 0.00841 1.18321 D10 -0.01292 -0.00016 -0.00492 0.00647 0.00155 -0.01137 D11 -3.14066 -0.00006 -0.00260 0.00751 0.00491 -3.13575 D12 -2.07429 0.00011 -0.00513 0.00853 0.00340 -2.07089 D13 1.08116 0.00021 -0.00280 0.00956 0.00676 1.08792 D14 2.10669 -0.00010 -0.00494 0.00568 0.00074 2.10742 D15 -1.02105 0.00000 -0.00262 0.00672 0.00410 -1.01695 D16 -2.03521 -0.00011 -0.00157 -0.01189 -0.01346 -2.04867 D17 1.09919 -0.00007 -0.00108 -0.01029 -0.01137 1.08782 D18 2.15386 -0.00009 -0.00103 -0.01202 -0.01305 2.14081 D19 -0.99493 -0.00006 -0.00054 -0.01041 -0.01095 -1.00589 D20 0.08768 0.00005 -0.00138 -0.01031 -0.01169 0.07599 D21 -3.06111 0.00008 -0.00089 -0.00870 -0.00959 -3.07071 D22 3.13972 -0.00005 -0.00032 0.00058 0.00026 3.13999 D23 -0.00429 -0.00010 0.00022 -0.00164 -0.00141 -0.00570 D24 0.00563 -0.00009 -0.00082 -0.00110 -0.00192 0.00371 D25 -3.13838 -0.00014 -0.00029 -0.00331 -0.00360 3.14120 D26 -3.13364 0.00015 0.00268 0.00040 0.00308 -3.13055 D27 0.01560 -0.00019 -0.00076 -0.00388 -0.00464 0.01095 D28 -0.00648 0.00005 0.00025 -0.00065 -0.00040 -0.00688 D29 -3.14043 -0.00029 -0.00319 -0.00494 -0.00813 3.13462 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.038809 0.001800 NO RMS Displacement 0.010148 0.001200 NO Predicted change in Energy=-9.049971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981000 -0.188048 -0.473659 2 1 0 -2.915265 0.715104 0.122819 3 1 0 -2.760092 0.082608 -1.503118 4 6 0 -1.911307 -1.203427 0.013563 5 1 0 -0.952354 -0.694715 0.064015 6 1 0 -2.164831 -1.535044 1.013593 7 6 0 -1.793751 -2.386083 -0.916511 8 6 0 -2.051504 -3.634583 -0.588195 9 1 0 -1.476451 -2.153035 -1.919300 10 1 0 -1.951808 -4.437852 -1.293294 11 1 0 -2.369718 -3.905655 0.401638 12 6 0 -4.374229 -0.758927 -0.383868 13 6 0 -5.350863 -0.236442 0.327173 14 1 0 -4.540822 -1.664060 -0.939722 15 1 0 -6.324630 -0.686446 0.366922 16 1 0 -5.219414 0.663398 0.900233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084338 0.000000 3 H 1.087125 1.751514 0.000000 4 C 1.553263 2.168093 2.162093 0.000000 5 H 2.158984 2.417450 2.515563 1.086703 0.000000 6 H 2.166207 2.533731 3.050405 1.083654 1.754410 7 C 2.537132 3.457653 2.715209 1.509150 2.128405 8 C 3.571510 4.491258 3.893159 2.508443 3.205672 9 H 2.866134 3.803506 2.611330 2.197001 2.516926 10 H 4.448806 5.430154 4.596945 3.488699 4.105152 11 H 3.867870 4.661199 4.436973 2.768173 3.526052 12 C 1.508328 2.134965 2.136900 2.534071 3.451659 13 C 2.501984 2.622849 3.188080 3.586636 4.430141 14 H 2.197469 3.071131 2.557198 2.834658 3.850223 15 H 3.483509 3.694279 4.098100 4.457528 5.380815 16 H 2.760984 2.432313 3.487359 3.900614 4.555385 6 7 8 9 10 6 H 0.000000 7 C 2.141791 0.000000 8 C 2.643223 1.316426 0.000000 9 H 3.075328 1.077301 2.073043 0.000000 10 H 3.713947 2.092057 1.073474 2.416244 0.000000 11 H 2.456881 2.092451 1.074481 3.042425 1.825014 12 C 2.727030 3.096807 3.702188 3.563454 4.497740 13 C 3.508324 4.338290 4.824005 4.871451 5.641927 14 H 3.078541 2.840468 3.194250 3.254080 3.810765 15 H 4.294442 5.006479 5.278575 5.557205 5.995910 16 H 3.765166 4.933058 5.542897 5.467342 6.442946 11 12 13 14 15 11 H 0.000000 12 C 3.812739 0.000000 13 C 4.728202 1.316201 0.000000 14 H 3.396718 1.075170 2.073471 0.000000 15 H 5.099592 2.091172 1.073455 2.417647 0.000000 16 H 5.407921 2.094340 1.074890 3.043514 1.824281 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 0.703293 0.958371 0.262826 2 1 0 1.362458 1.660089 -0.236055 3 1 0 0.535726 1.327018 1.271717 4 6 0 -0.658581 0.915027 -0.482860 5 1 0 -1.008663 1.934794 -0.618661 6 1 0 -0.513076 0.479886 -1.464586 7 6 0 -1.696653 0.135741 0.286979 8 6 0 -2.277726 -0.968543 -0.132410 9 1 0 -1.954333 0.540735 1.251426 10 1 0 -3.010511 -1.483099 0.459709 11 1 0 -2.046941 -1.402071 -1.088078 12 6 0 1.352999 -0.401740 0.317883 13 6 0 2.537638 -0.684118 -0.181394 14 1 0 0.773137 -1.173427 0.791435 15 1 0 2.953751 -1.672076 -0.125782 16 1 0 3.142634 0.059721 -0.667267 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0113790 1.9293540 1.6593818 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 217.6633822683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-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\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000188 -0.000181 0.000491 Ang= -0.06 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=4722955. 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) = -231.692660596 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083061 -0.000046479 0.000138817 2 1 -0.000103331 0.000033690 -0.000003147 3 1 -0.000042540 -0.000025946 -0.000026049 4 6 0.000039783 0.000091864 0.000013730 5 1 0.000041591 -0.000035907 -0.000009169 6 1 0.000020269 -0.000041435 -0.000032351 7 6 0.000045256 0.000027081 -0.000035919 8 6 0.000026854 -0.000125738 0.000038067 9 1 -0.000012785 -0.000015041 0.000020997 10 1 -0.000024130 0.000034633 -0.000026294 11 1 -0.000016977 0.000058479 0.000001699 12 6 0.000004669 -0.000080633 -0.000172539 13 6 -0.000052411 0.000084085 0.000227751 14 1 -0.000000230 0.000063120 0.000000099 15 1 -0.000023249 -0.000012225 -0.000042067 16 1 0.000014170 -0.000009546 -0.000093625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227751 RMS 0.000064928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000169965 RMS 0.000045699 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -8.38D-06 DEPred=-9.05D-06 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 2.4483D+00 1.1533D-01 Trust test= 9.26D-01 RLast= 3.84D-02 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 -1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00284 0.00311 0.01525 0.01613 Eigenvalues --- 0.02751 0.02844 0.03225 0.04008 0.04557 Eigenvalues --- 0.04919 0.05208 0.05370 0.08430 0.09163 Eigenvalues --- 0.12297 0.12807 0.14965 0.15933 0.16011 Eigenvalues --- 0.16049 0.16095 0.16102 0.20545 0.21541 Eigenvalues --- 0.21948 0.22748 0.27221 0.28817 0.29714 Eigenvalues --- 0.36866 0.37220 0.37225 0.37231 0.37238 Eigenvalues --- 0.37247 0.37277 0.37295 0.37375 0.37482 Eigenvalues --- 0.54052 0.64568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.95139395D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96170 0.03547 -0.00641 0.00925 Iteration 1 RMS(Cart)= 0.00142980 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04910 0.00002 0.00001 0.00003 0.00004 2.04914 R2 2.05437 0.00001 0.00000 -0.00001 0.00000 2.05436 R3 2.93524 0.00008 0.00015 -0.00004 0.00012 2.93536 R4 2.85033 0.00003 -0.00002 0.00025 0.00022 2.85055 R5 2.05357 0.00002 -0.00001 0.00004 0.00003 2.05361 R6 2.04781 -0.00002 -0.00001 -0.00006 -0.00007 2.04774 R7 2.85188 0.00002 -0.00007 0.00023 0.00016 2.85204 R8 2.48769 0.00004 -0.00003 0.00018 0.00015 2.48784 R9 2.03580 -0.00003 -0.00001 -0.00008 -0.00009 2.03571 R10 2.02857 -0.00001 -0.00001 -0.00002 -0.00003 2.02854 R11 2.03047 -0.00001 -0.00001 -0.00002 -0.00002 2.03045 R12 2.48726 0.00012 -0.00004 0.00037 0.00033 2.48759 R13 2.03178 -0.00005 0.00000 -0.00018 -0.00019 2.03159 R14 2.02854 0.00002 0.00000 0.00006 0.00006 2.02860 R15 2.03125 -0.00006 -0.00001 -0.00014 -0.00015 2.03110 A1 1.87677 0.00003 0.00005 0.00004 0.00010 1.87687 A2 1.90729 0.00004 -0.00001 0.00077 0.00076 1.90805 A3 1.91611 -0.00011 0.00007 -0.00099 -0.00092 1.91519 A4 1.89636 -0.00005 -0.00010 -0.00001 -0.00011 1.89625 A5 1.91591 -0.00009 0.00001 -0.00088 -0.00087 1.91504 A6 1.94984 0.00017 -0.00003 0.00105 0.00103 1.95087 A7 1.89258 0.00005 -0.00003 0.00048 0.00045 1.89303 A8 1.90540 0.00003 -0.00004 0.00031 0.00026 1.90567 A9 1.95262 -0.00001 -0.00011 0.00003 -0.00008 1.95254 A10 1.88269 0.00000 0.00010 -0.00003 0.00007 1.88276 A11 1.90363 -0.00002 0.00014 -0.00024 -0.00011 1.90352 A12 1.92532 -0.00004 -0.00005 -0.00053 -0.00058 1.92474 A13 2.18250 -0.00005 -0.00001 -0.00031 -0.00032 2.18219 A14 2.01206 0.00003 0.00000 0.00029 0.00029 2.01235 A15 2.08861 0.00001 0.00001 0.00001 0.00002 2.08863 A16 2.12666 -0.00001 -0.00002 -0.00006 -0.00007 2.12659 A17 2.12587 -0.00005 -0.00006 -0.00029 -0.00035 2.12552 A18 2.03065 0.00006 0.00007 0.00035 0.00042 2.03107 A19 2.17402 -0.00008 -0.00002 -0.00050 -0.00052 2.17350 A20 2.01637 0.00004 0.00003 0.00034 0.00037 2.01673 A21 2.09267 0.00004 -0.00001 0.00017 0.00017 2.09284 A22 2.12550 -0.00001 -0.00003 -0.00010 -0.00012 2.12538 A23 2.12891 -0.00004 -0.00004 -0.00017 -0.00021 2.12870 A24 2.02877 0.00005 0.00006 0.00027 0.00033 2.02910 D1 -0.87592 -0.00003 -0.00013 -0.00157 -0.00170 -0.87761 D2 1.17103 0.00001 -0.00005 -0.00116 -0.00121 1.16982 D3 -2.97608 -0.00003 -0.00021 -0.00160 -0.00181 -2.97789 D4 1.16713 0.00000 -0.00013 -0.00109 -0.00122 1.16591 D5 -3.06910 0.00004 -0.00004 -0.00069 -0.00073 -3.06983 D6 -0.93303 0.00000 -0.00021 -0.00112 -0.00133 -0.93436 D7 -2.99981 -0.00003 -0.00020 -0.00154 -0.00173 -3.00155 D8 -0.95286 0.00001 -0.00012 -0.00113 -0.00124 -0.95411 D9 1.18321 -0.00003 -0.00028 -0.00157 -0.00185 1.18137 D10 -0.01137 -0.00005 0.00173 -0.00129 0.00044 -0.01093 D11 -3.13575 -0.00006 0.00144 -0.00186 -0.00042 -3.13617 D12 -2.07089 0.00004 0.00162 -0.00022 0.00140 -2.06949 D13 1.08792 0.00002 0.00133 -0.00079 0.00053 1.08845 D14 2.10742 0.00004 0.00176 -0.00030 0.00146 2.10888 D15 -1.01695 0.00003 0.00147 -0.00087 0.00059 -1.01636 D16 -2.04867 0.00003 0.00137 0.00082 0.00219 -2.04649 D17 1.08782 0.00001 0.00110 0.00057 0.00167 1.08949 D18 2.14081 -0.00001 0.00138 0.00036 0.00175 2.14256 D19 -1.00589 -0.00003 0.00112 0.00011 0.00123 -1.00466 D20 0.07599 0.00003 0.00120 0.00086 0.00206 0.07805 D21 -3.07071 0.00001 0.00094 0.00061 0.00155 -3.06916 D22 3.13999 -0.00004 -0.00016 -0.00113 -0.00129 3.13870 D23 -0.00570 0.00001 -0.00007 0.00011 0.00004 -0.00566 D24 0.00371 -0.00002 0.00012 -0.00087 -0.00075 0.00296 D25 3.14120 0.00003 0.00020 0.00037 0.00057 -3.14141 D26 -3.13055 -0.00004 -0.00023 -0.00128 -0.00151 -3.13206 D27 0.01095 0.00005 -0.00004 0.00104 0.00100 0.01196 D28 -0.00688 -0.00002 0.00007 -0.00068 -0.00061 -0.00749 D29 3.13462 0.00006 0.00026 0.00164 0.00191 3.13653 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005662 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-6.911747D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980956 -0.188493 -0.472526 2 1 0 -2.916721 0.714484 0.124417 3 1 0 -2.760846 0.083007 -1.501931 4 6 0 -1.909894 -1.203152 0.013384 5 1 0 -0.950968 -0.694226 0.062564 6 1 0 -2.161835 -1.535295 1.013598 7 6 0 -1.793077 -2.385985 -0.916698 8 6 0 -2.051994 -3.634229 -0.588007 9 1 0 -1.475905 -2.153458 -1.919597 10 1 0 -1.953984 -4.437599 -1.293203 11 1 0 -2.370615 -3.904343 0.401943 12 6 0 -4.374175 -0.759828 -0.383500 13 6 0 -5.351141 -0.236906 0.327087 14 1 0 -4.540716 -1.664611 -0.939747 15 1 0 -6.325346 -0.686154 0.365482 16 1 0 -5.219863 0.663582 0.899022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084359 0.000000 3 H 1.087123 1.751590 0.000000 4 C 1.553324 2.168722 2.162060 0.000000 5 H 2.159384 2.419189 2.515431 1.086721 0.000000 6 H 2.166426 2.534167 3.050509 1.083615 1.754441 7 C 2.537186 3.458237 2.715694 1.509236 2.128415 8 C 3.570630 4.490724 3.893015 2.508386 3.206106 9 H 2.867103 3.805133 2.612909 2.197235 2.516720 10 H 4.447818 5.429592 4.596789 3.488662 4.105726 11 H 3.865844 4.659272 4.435761 2.767612 3.526390 12 C 1.508446 2.134420 2.136373 2.535101 3.452770 13 C 2.501899 2.621568 3.187048 3.588066 4.431775 14 H 2.197742 3.070814 2.556982 2.835953 3.851307 15 H 3.483513 3.693050 4.096889 4.459538 5.382914 16 H 2.760413 2.430446 3.485457 3.901916 4.557057 6 7 8 9 10 6 H 0.000000 7 C 2.141424 0.000000 8 C 2.642485 1.316506 0.000000 9 H 3.075103 1.077252 2.073087 0.000000 10 H 3.713207 2.092073 1.073458 2.416242 0.000000 11 H 2.455626 2.092313 1.074468 3.042310 1.825230 12 C 2.729044 3.096894 3.700882 3.563954 4.495652 13 C 3.511237 4.338820 4.823232 4.872188 5.640198 14 H 3.080804 2.840851 3.193252 3.254558 3.808619 15 H 4.298362 5.007481 5.278430 5.558025 5.994446 16 H 3.768252 4.933514 5.542367 5.467865 6.441573 11 12 13 14 15 11 H 0.000000 12 C 3.810400 0.000000 13 C 4.726440 1.316375 0.000000 14 H 3.394978 1.075071 2.073643 0.000000 15 H 5.098820 2.091284 1.073487 2.417830 0.000000 16 H 5.406592 2.094313 1.074813 3.043484 1.824430 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 0.702977 0.958118 0.262484 2 1 0 1.362943 1.659277 -0.236170 3 1 0 0.536417 1.326102 1.271781 4 6 0 -0.659630 0.916254 -0.482071 5 1 0 -1.010161 1.936146 -0.615899 6 1 0 -0.515424 0.482508 -1.464564 7 6 0 -1.696997 0.135427 0.287326 8 6 0 -2.276575 -0.969385 -0.132993 9 1 0 -1.955106 0.539196 1.252118 10 1 0 -3.008029 -1.485824 0.459103 11 1 0 -2.044671 -1.401739 -1.088907 12 6 0 1.352743 -0.402105 0.317316 13 6 0 2.537938 -0.683590 -0.181605 14 1 0 0.773289 -1.174031 0.790753 15 1 0 2.954993 -1.671140 -0.125190 16 1 0 3.143010 0.061191 -0.665765 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0087215 1.9296884 1.6593297 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 217.6561031038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-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\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000326 -0.000018 -0.000150 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661163 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 -0.000011419 -0.000017030 0.000039362 2 1 0.000028188 0.000002066 -0.000004003 3 1 0.000019571 0.000006306 -0.000024500 4 6 -0.000005673 0.000019250 -0.000002502 5 1 -0.000014374 0.000010054 -0.000003799 6 1 -0.000002565 0.000002177 0.000010669 7 6 -0.000009204 -0.000048260 0.000003641 8 6 -0.000034164 0.000036644 -0.000022705 9 1 -0.000001891 0.000004027 -0.000003842 10 1 0.000021057 0.000004791 0.000005777 11 1 0.000006989 0.000006608 0.000002488 12 6 -0.000058674 0.000014348 0.000063958 13 6 0.000031322 0.000005146 -0.000104519 14 1 0.000002699 -0.000010903 0.000005259 15 1 0.000008875 -0.000012429 0.000014362 16 1 0.000019263 -0.000022795 0.000020354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104519 RMS 0.000025948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093758 RMS 0.000018328 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -5.67D-07 DEPred=-6.91D-07 R= 8.20D-01 Trust test= 8.20D-01 RLast= 7.64D-03 DXMaxT set to 1.46D+00 ITU= 0 1 1 1 1 -1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00284 0.00302 0.01525 0.01608 Eigenvalues --- 0.02808 0.02906 0.03319 0.04045 0.04770 Eigenvalues --- 0.05124 0.05216 0.05382 0.08502 0.09148 Eigenvalues --- 0.12219 0.12847 0.14627 0.15961 0.16011 Eigenvalues --- 0.16018 0.16100 0.16114 0.20033 0.21540 Eigenvalues --- 0.21936 0.22570 0.27511 0.28800 0.30665 Eigenvalues --- 0.36890 0.37179 0.37227 0.37231 0.37233 Eigenvalues --- 0.37247 0.37277 0.37319 0.37370 0.37723 Eigenvalues --- 0.54204 0.66741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.49124604D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81088 0.18854 0.00192 -0.00682 0.00547 Iteration 1 RMS(Cart)= 0.00048751 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04914 0.00000 0.00000 0.00001 0.00000 2.04915 R2 2.05436 0.00003 -0.00001 0.00007 0.00006 2.05443 R3 2.93536 -0.00005 -0.00001 -0.00009 -0.00010 2.93525 R4 2.85055 0.00001 -0.00002 0.00004 0.00002 2.85057 R5 2.05361 -0.00001 0.00000 -0.00002 -0.00002 2.05358 R6 2.04774 0.00001 0.00001 0.00001 0.00002 2.04775 R7 2.85204 0.00000 -0.00005 0.00008 0.00003 2.85207 R8 2.48784 -0.00005 -0.00004 -0.00002 -0.00007 2.48777 R9 2.03571 0.00000 0.00001 0.00000 0.00000 2.03572 R10 2.02854 -0.00001 0.00000 -0.00002 -0.00001 2.02853 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.48759 -0.00009 -0.00008 -0.00005 -0.00013 2.48746 R13 2.03159 0.00001 0.00003 -0.00002 0.00000 2.03159 R14 2.02860 0.00000 -0.00001 0.00001 0.00000 2.02859 R15 2.03110 -0.00001 0.00002 -0.00005 -0.00002 2.03108 A1 1.87687 -0.00001 0.00001 -0.00004 -0.00003 1.87684 A2 1.90805 -0.00001 -0.00014 0.00011 -0.00003 1.90802 A3 1.91519 0.00003 0.00016 0.00005 0.00020 1.91539 A4 1.89625 0.00000 0.00000 -0.00013 -0.00012 1.89613 A5 1.91504 0.00001 0.00016 -0.00015 0.00001 1.91504 A6 1.95087 -0.00003 -0.00018 0.00015 -0.00003 1.95083 A7 1.89303 0.00000 -0.00010 0.00003 -0.00007 1.89296 A8 1.90567 0.00001 -0.00005 0.00006 0.00001 1.90568 A9 1.95254 -0.00003 -0.00002 -0.00010 -0.00012 1.95242 A10 1.88276 0.00000 0.00003 0.00000 0.00004 1.88280 A11 1.90352 0.00002 0.00008 0.00000 0.00008 1.90360 A12 1.92474 0.00001 0.00006 0.00001 0.00007 1.92481 A13 2.18219 0.00000 0.00004 -0.00007 -0.00003 2.18216 A14 2.01235 0.00000 -0.00004 0.00005 0.00002 2.01237 A15 2.08863 0.00001 -0.00001 0.00002 0.00001 2.08865 A16 2.12659 0.00000 0.00001 -0.00002 -0.00001 2.12657 A17 2.12552 -0.00001 0.00003 -0.00009 -0.00006 2.12546 A18 2.03107 0.00001 -0.00004 0.00011 0.00007 2.03114 A19 2.17350 0.00000 0.00005 -0.00007 -0.00001 2.17348 A20 2.01673 0.00000 -0.00001 0.00001 0.00000 2.01674 A21 2.09284 0.00000 -0.00005 0.00006 0.00001 2.09285 A22 2.12538 0.00000 0.00000 0.00001 0.00001 2.12539 A23 2.12870 -0.00001 0.00002 -0.00010 -0.00008 2.12862 A24 2.02910 0.00001 -0.00002 0.00009 0.00007 2.02917 D1 -0.87761 0.00001 0.00030 -0.00038 -0.00008 -0.87769 D2 1.16982 0.00001 0.00025 -0.00032 -0.00007 1.16975 D3 -2.97789 0.00001 0.00029 -0.00034 -0.00005 -2.97794 D4 1.16591 0.00000 0.00024 -0.00044 -0.00020 1.16571 D5 -3.06983 0.00000 0.00019 -0.00039 -0.00019 -3.07003 D6 -0.93436 0.00000 0.00023 -0.00040 -0.00018 -0.93454 D7 -3.00155 -0.00001 0.00032 -0.00062 -0.00030 -3.00184 D8 -0.95411 -0.00001 0.00028 -0.00056 -0.00029 -0.95439 D9 1.18137 -0.00001 0.00031 -0.00058 -0.00027 1.18109 D10 -0.01093 0.00001 0.00096 -0.00089 0.00006 -0.01086 D11 -3.13617 0.00001 0.00100 -0.00091 0.00009 -3.13608 D12 -2.06949 -0.00001 0.00076 -0.00078 -0.00002 -2.06952 D13 1.08845 -0.00001 0.00080 -0.00079 0.00000 1.08845 D14 2.10888 0.00000 0.00076 -0.00062 0.00015 2.10903 D15 -1.01636 0.00000 0.00080 -0.00063 0.00017 -1.01618 D16 -2.04649 0.00000 0.00008 0.00069 0.00077 -2.04572 D17 1.08949 0.00000 0.00007 0.00073 0.00079 1.09028 D18 2.14256 0.00001 0.00017 0.00071 0.00088 2.14344 D19 -1.00466 0.00001 0.00016 0.00075 0.00091 -1.00375 D20 0.07805 0.00000 0.00005 0.00070 0.00075 0.07880 D21 -3.06916 0.00000 0.00004 0.00074 0.00077 -3.06839 D22 3.13870 0.00002 0.00017 0.00032 0.00048 3.13918 D23 -0.00566 -0.00001 -0.00008 -0.00019 -0.00026 -0.00593 D24 0.00296 0.00002 0.00018 0.00028 0.00045 0.00341 D25 -3.14141 -0.00001 -0.00007 -0.00023 -0.00029 3.14149 D26 -3.13206 0.00002 0.00018 0.00022 0.00040 -3.13166 D27 0.01196 -0.00003 -0.00029 -0.00034 -0.00063 0.01132 D28 -0.00749 0.00002 0.00014 0.00023 0.00038 -0.00712 D29 3.13653 -0.00003 -0.00033 -0.00033 -0.00066 3.13587 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-6.861470D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980874 -0.188456 -0.472502 2 1 0 -2.916611 0.714575 0.124360 3 1 0 -2.760703 0.082975 -1.501948 4 6 0 -1.909734 -1.202960 0.013383 5 1 0 -0.950864 -0.693929 0.062309 6 1 0 -2.161504 -1.534974 1.013694 7 6 0 -1.793123 -2.385857 -0.916667 8 6 0 -2.052786 -3.633930 -0.588061 9 1 0 -1.475409 -2.153500 -1.919436 10 1 0 -1.954475 -4.437405 -1.293085 11 1 0 -2.371703 -3.903832 0.401850 12 6 0 -4.374013 -0.760023 -0.383537 13 6 0 -5.351063 -0.237215 0.326891 14 1 0 -4.540352 -1.664899 -0.939693 15 1 0 -6.325098 -0.686805 0.365556 16 1 0 -5.219726 0.663028 0.899175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084361 0.000000 3 H 1.087157 1.751600 0.000000 4 C 1.553270 2.168654 2.161946 0.000000 5 H 2.159275 2.419070 2.515154 1.086710 0.000000 6 H 2.166393 2.534083 3.050452 1.083625 1.754463 7 C 2.537047 3.458128 2.715493 1.509251 2.128478 8 C 3.570153 4.490349 3.892521 2.508348 3.206371 9 H 2.867306 3.805262 2.613063 2.197261 2.516507 10 H 4.447518 5.429342 4.596462 3.488623 4.105842 11 H 3.865178 4.658714 4.435133 2.767495 3.526691 12 C 1.508456 2.134577 2.136413 2.535037 3.452695 13 C 2.501839 2.621732 3.187026 3.587993 4.431743 14 H 2.197753 3.070935 2.557018 2.835824 3.851132 15 H 3.483465 3.693214 4.096956 4.459360 5.382788 16 H 2.760250 2.430501 3.485491 3.901614 4.556848 6 7 8 9 10 6 H 0.000000 7 C 2.141496 0.000000 8 C 2.642547 1.316469 0.000000 9 H 3.075151 1.077255 2.073065 0.000000 10 H 3.713246 2.092025 1.073450 2.416204 0.000000 11 H 2.455611 2.092245 1.074466 3.042265 1.825262 12 C 2.729103 3.096540 3.699901 3.564081 4.494951 13 C 3.511291 4.338437 4.822181 4.872250 5.639390 14 H 3.080832 2.840348 3.191976 3.254613 3.807681 15 H 4.298255 5.006963 5.277080 5.558046 5.993366 16 H 3.767898 4.933011 5.541230 5.467844 6.440674 11 12 13 14 15 11 H 0.000000 12 C 3.809149 0.000000 13 C 4.725070 1.316305 0.000000 14 H 3.393464 1.075072 2.073588 0.000000 15 H 5.097050 2.091228 1.073486 2.417781 0.000000 16 H 5.405070 2.094195 1.074801 3.043391 1.824458 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 0.702856 0.958233 0.262498 2 1 0 1.362805 1.659514 -0.236012 3 1 0 0.536147 1.326142 1.271834 4 6 0 -0.659684 0.916511 -0.482076 5 1 0 -1.010196 1.936439 -0.615589 6 1 0 -0.515443 0.483037 -1.464695 7 6 0 -1.696924 0.135404 0.287235 8 6 0 -2.275792 -0.969786 -0.132955 9 1 0 -1.955569 0.539342 1.251815 10 1 0 -3.007499 -1.486172 0.458861 11 1 0 -2.043487 -1.402115 -1.088781 12 6 0 1.352464 -0.402078 0.317298 13 6 0 2.537646 -0.683614 -0.181443 14 1 0 0.772840 -1.173993 0.790543 15 1 0 2.954448 -1.671292 -0.125397 16 1 0 3.142556 0.061076 -0.665919 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0067609 1.9303525 1.6596806 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 217.6650664478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-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\sth13\Desktop\Computation\Tutotial\react_syn4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000017 -0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661219 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 -0.000006404 -0.000008619 -0.000002826 2 1 0.000003984 -0.000000557 -0.000002168 3 1 0.000004788 0.000007217 -0.000005784 4 6 -0.000014026 0.000006222 -0.000007171 5 1 -0.000002376 -0.000001720 -0.000001147 6 1 0.000000883 -0.000003180 0.000001574 7 6 0.000013762 -0.000001594 0.000005812 8 6 0.000018233 -0.000006542 0.000007347 9 1 -0.000005247 0.000006929 -0.000001654 10 1 -0.000009122 0.000000016 -0.000001249 11 1 -0.000008641 -0.000000888 -0.000003093 12 6 0.000004456 0.000003698 0.000009040 13 6 -0.000003089 -0.000009443 0.000006820 14 1 0.000005467 -0.000001869 -0.000003380 15 1 -0.000000305 0.000005559 -0.000002413 16 1 -0.000002363 0.000004770 0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018233 RMS 0.000006185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010117 RMS 0.000004114 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -5.59D-08 DEPred=-6.86D-08 R= 8.14D-01 Trust test= 8.14D-01 RLast= 2.51D-03 DXMaxT set to 1.46D+00 ITU= 0 0 1 1 1 1 -1 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00272 0.00327 0.01528 0.01593 Eigenvalues --- 0.02786 0.02971 0.03818 0.04212 0.04773 Eigenvalues --- 0.05112 0.05268 0.05388 0.08438 0.09098 Eigenvalues --- 0.12285 0.12822 0.15027 0.15881 0.15983 Eigenvalues --- 0.16018 0.16093 0.16176 0.20395 0.21670 Eigenvalues --- 0.21936 0.22445 0.27454 0.28806 0.30167 Eigenvalues --- 0.36844 0.36944 0.37226 0.37230 0.37234 Eigenvalues --- 0.37245 0.37253 0.37301 0.37375 0.37549 Eigenvalues --- 0.54128 0.66922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.51532937D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.77645 0.17872 0.03851 0.00473 0.00158 Iteration 1 RMS(Cart)= 0.00024366 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04915 0.00000 0.00000 0.00000 0.00000 2.04914 R2 2.05443 0.00001 -0.00001 0.00004 0.00003 2.05445 R3 2.93525 0.00000 0.00005 -0.00007 -0.00002 2.93523 R4 2.85057 0.00000 -0.00003 0.00001 -0.00001 2.85055 R5 2.05358 0.00000 0.00000 -0.00001 -0.00001 2.05358 R6 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R7 2.85207 0.00000 -0.00002 0.00002 -0.00001 2.85207 R8 2.48777 0.00001 0.00001 -0.00001 0.00000 2.48777 R9 2.03572 0.00000 0.00000 0.00000 0.00001 2.03572 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.48746 0.00001 0.00002 -0.00002 -0.00001 2.48745 R13 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00001 0.00000 0.00001 2.03109 A1 1.87684 0.00000 0.00000 -0.00004 -0.00004 1.87680 A2 1.90802 0.00000 -0.00003 -0.00001 -0.00004 1.90798 A3 1.91539 0.00000 0.00001 0.00002 0.00003 1.91542 A4 1.89613 0.00000 0.00002 -0.00001 0.00001 1.89614 A5 1.91504 0.00001 0.00004 0.00002 0.00006 1.91511 A6 1.95083 -0.00001 -0.00004 0.00002 -0.00003 1.95081 A7 1.89296 0.00000 -0.00001 -0.00002 -0.00003 1.89293 A8 1.90568 0.00000 -0.00002 0.00005 0.00002 1.90570 A9 1.95242 0.00001 0.00002 0.00001 0.00003 1.95244 A10 1.88280 0.00000 -0.00001 0.00000 -0.00001 1.88279 A11 1.90360 0.00000 -0.00001 -0.00003 -0.00003 1.90357 A12 1.92481 0.00000 0.00001 0.00000 0.00001 1.92483 A13 2.18216 0.00000 0.00002 -0.00001 0.00002 2.18218 A14 2.01237 -0.00001 -0.00002 -0.00002 -0.00004 2.01232 A15 2.08865 0.00000 0.00000 0.00002 0.00002 2.08867 A16 2.12657 0.00000 0.00001 0.00000 0.00001 2.12658 A17 2.12546 0.00000 0.00003 -0.00002 0.00001 2.12547 A18 2.03114 0.00000 -0.00003 0.00002 -0.00001 2.03113 A19 2.17348 0.00001 0.00004 -0.00001 0.00003 2.17352 A20 2.01674 -0.00001 -0.00003 -0.00002 -0.00005 2.01669 A21 2.09285 0.00000 -0.00001 0.00003 0.00002 2.09287 A22 2.12539 0.00000 0.00001 0.00001 0.00002 2.12540 A23 2.12862 0.00000 0.00002 -0.00002 0.00000 2.12863 A24 2.02917 0.00000 -0.00003 0.00001 -0.00002 2.02915 D1 -0.87769 0.00000 0.00009 0.00024 0.00033 -0.87736 D2 1.16975 0.00000 0.00007 0.00025 0.00032 1.17007 D3 -2.97794 0.00000 0.00009 0.00028 0.00037 -2.97757 D4 1.16571 0.00000 0.00009 0.00018 0.00027 1.16598 D5 -3.07003 0.00000 0.00007 0.00019 0.00025 -3.06977 D6 -0.93454 0.00000 0.00009 0.00022 0.00031 -0.93423 D7 -3.00184 0.00000 0.00012 0.00021 0.00034 -3.00150 D8 -0.95439 0.00000 0.00010 0.00022 0.00032 -0.95407 D9 1.18109 0.00000 0.00012 0.00026 0.00038 1.18147 D10 -0.01086 0.00000 -0.00004 0.00023 0.00019 -0.01067 D11 -3.13608 0.00000 -0.00001 0.00013 0.00012 -3.13596 D12 -2.06952 0.00000 -0.00007 0.00026 0.00018 -2.06933 D13 1.08845 0.00000 -0.00005 0.00016 0.00011 1.08856 D14 2.10903 0.00000 -0.00009 0.00024 0.00014 2.10917 D15 -1.01618 0.00000 -0.00007 0.00014 0.00007 -1.01611 D16 -2.04572 0.00000 -0.00017 0.00032 0.00014 -2.04557 D17 1.09028 0.00000 -0.00017 0.00006 -0.00011 1.09017 D18 2.14344 0.00000 -0.00018 0.00036 0.00018 2.14362 D19 -1.00375 0.00000 -0.00017 0.00011 -0.00007 -1.00382 D20 0.07880 0.00000 -0.00018 0.00038 0.00020 0.07901 D21 -3.06839 0.00000 -0.00017 0.00013 -0.00005 -3.06843 D22 3.13918 -0.00001 -0.00006 -0.00025 -0.00030 3.13888 D23 -0.00593 0.00001 0.00006 -0.00003 0.00004 -0.00589 D24 0.00341 -0.00001 -0.00006 0.00002 -0.00004 0.00337 D25 3.14149 0.00001 0.00006 0.00024 0.00030 -3.14140 D26 -3.13166 0.00000 -0.00002 -0.00011 -0.00013 -3.13179 D27 0.01132 0.00000 0.00011 -0.00013 -0.00002 0.01131 D28 -0.00712 0.00000 -0.00005 0.00000 -0.00005 -0.00717 D29 3.13587 0.00000 0.00009 -0.00003 0.00006 3.13593 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-8.280796D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5085 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0773 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5348 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3216 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.7439 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.64 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7239 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.7746 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4588 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1873 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.8652 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8765 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.0684 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.2836 -DE/DX = 0.0 ! ! A13 A(4,7,8) 125.0286 -DE/DX = 0.0 ! ! A14 A(4,7,9) 115.3 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6706 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8437 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.78 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.376 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.5315 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5506 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9113 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7758 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9612 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2629 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.2882 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 67.022 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -170.6236 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 66.7904 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -175.8995 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -53.5451 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -171.9928 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -54.6827 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 67.6717 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -0.6225 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -179.684 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -118.5746 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 62.3638 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 120.8385 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -58.223 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -117.211 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 62.4685 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 122.81 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -57.5105 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 4.515 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -175.8056 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) 179.8618 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) -0.3397 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1954 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -180.0061 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.4309 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.6488 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4077 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.672 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980874 -0.188456 -0.472502 2 1 0 -2.916611 0.714575 0.124360 3 1 0 -2.760703 0.082975 -1.501948 4 6 0 -1.909734 -1.202960 0.013383 5 1 0 -0.950864 -0.693929 0.062309 6 1 0 -2.161504 -1.534974 1.013694 7 6 0 -1.793123 -2.385857 -0.916667 8 6 0 -2.052786 -3.633930 -0.588061 9 1 0 -1.475409 -2.153500 -1.919436 10 1 0 -1.954475 -4.437405 -1.293085 11 1 0 -2.371703 -3.903832 0.401850 12 6 0 -4.374013 -0.760023 -0.383537 13 6 0 -5.351063 -0.237215 0.326891 14 1 0 -4.540352 -1.664899 -0.939693 15 1 0 -6.325098 -0.686805 0.365556 16 1 0 -5.219726 0.663028 0.899175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084361 0.000000 3 H 1.087157 1.751600 0.000000 4 C 1.553270 2.168654 2.161946 0.000000 5 H 2.159275 2.419070 2.515154 1.086710 0.000000 6 H 2.166393 2.534083 3.050452 1.083625 1.754463 7 C 2.537047 3.458128 2.715493 1.509251 2.128478 8 C 3.570153 4.490349 3.892521 2.508348 3.206371 9 H 2.867306 3.805262 2.613063 2.197261 2.516507 10 H 4.447518 5.429342 4.596462 3.488623 4.105842 11 H 3.865178 4.658714 4.435133 2.767495 3.526691 12 C 1.508456 2.134577 2.136413 2.535037 3.452695 13 C 2.501839 2.621732 3.187026 3.587993 4.431743 14 H 2.197753 3.070935 2.557018 2.835824 3.851132 15 H 3.483465 3.693214 4.096956 4.459360 5.382788 16 H 2.760250 2.430501 3.485491 3.901614 4.556848 6 7 8 9 10 6 H 0.000000 7 C 2.141496 0.000000 8 C 2.642547 1.316469 0.000000 9 H 3.075151 1.077255 2.073065 0.000000 10 H 3.713246 2.092025 1.073450 2.416204 0.000000 11 H 2.455611 2.092245 1.074466 3.042265 1.825262 12 C 2.729103 3.096540 3.699901 3.564081 4.494951 13 C 3.511291 4.338437 4.822181 4.872250 5.639390 14 H 3.080832 2.840348 3.191976 3.254613 3.807681 15 H 4.298255 5.006963 5.277080 5.558046 5.993366 16 H 3.767898 4.933011 5.541230 5.467844 6.440674 11 12 13 14 15 11 H 0.000000 12 C 3.809149 0.000000 13 C 4.725070 1.316305 0.000000 14 H 3.393464 1.075072 2.073588 0.000000 15 H 5.097050 2.091228 1.073486 2.417781 0.000000 16 H 5.405070 2.094195 1.074801 3.043391 1.824458 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 0.702856 0.958233 0.262498 2 1 0 1.362805 1.659514 -0.236012 3 1 0 0.536147 1.326142 1.271834 4 6 0 -0.659684 0.916511 -0.482076 5 1 0 -1.010196 1.936439 -0.615589 6 1 0 -0.515443 0.483037 -1.464695 7 6 0 -1.696924 0.135404 0.287235 8 6 0 -2.275792 -0.969786 -0.132955 9 1 0 -1.955569 0.539342 1.251815 10 1 0 -3.007499 -1.486172 0.458861 11 1 0 -2.043487 -1.402115 -1.088781 12 6 0 1.352464 -0.402078 0.317298 13 6 0 2.537646 -0.683614 -0.181443 14 1 0 0.772840 -1.173993 0.790543 15 1 0 2.954448 -1.671292 -0.125397 16 1 0 3.142556 0.061076 -0.665919 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0067609 1.9303525 1.6596806 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35810 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43552 0.50522 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87431 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02700 1.04078 Alpha virt. eigenvalues -- 1.08679 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40323 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53734 1.59662 1.63881 1.66021 Alpha virt. eigenvalues -- 1.73927 1.77062 2.01320 2.08162 2.33001 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462602 0.393967 0.383743 0.248866 -0.044835 -0.041346 2 H 0.393967 0.491666 -0.023281 -0.037505 -0.002191 -0.000745 3 H 0.383743 -0.023281 0.514268 -0.048719 -0.000459 0.003157 4 C 0.248866 -0.037505 -0.048719 5.455910 0.386851 0.388730 5 H -0.044835 -0.002191 -0.000459 0.386851 0.503824 -0.021919 6 H -0.041346 -0.000745 0.003157 0.388730 -0.021919 0.489420 7 C -0.091478 0.003525 -0.001453 0.270168 -0.048690 -0.048854 8 C 0.000615 -0.000048 0.000180 -0.078902 0.001059 0.001849 9 H 0.000037 -0.000037 0.001978 -0.040625 -0.000654 0.002209 10 H -0.000071 0.000001 0.000000 0.002579 -0.000063 0.000054 11 H 0.000001 0.000000 0.000006 -0.001786 0.000055 0.002247 12 C 0.265665 -0.050609 -0.048377 -0.090458 0.004085 -0.000313 13 C -0.080367 0.001972 0.000666 0.000540 -0.000026 0.000863 14 H -0.039523 0.002172 -0.000048 -0.001726 0.000020 0.000338 15 H 0.002671 0.000058 -0.000066 -0.000070 0.000001 -0.000011 16 H -0.001840 0.002396 0.000083 0.000012 -0.000001 0.000046 7 8 9 10 11 12 1 C -0.091478 0.000615 0.000037 -0.000071 0.000001 0.265665 2 H 0.003525 -0.000048 -0.000037 0.000001 0.000000 -0.050609 3 H -0.001453 0.000180 0.001978 0.000000 0.000006 -0.048377 4 C 0.270168 -0.078902 -0.040625 0.002579 -0.001786 -0.090458 5 H -0.048690 0.001059 -0.000654 -0.000063 0.000055 0.004085 6 H -0.048854 0.001849 0.002209 0.000054 0.002247 -0.000313 7 C 5.288906 0.541972 0.397757 -0.051580 -0.054380 -0.000173 8 C 0.541972 5.195653 -0.041061 0.395995 0.399409 0.000109 9 H 0.397757 -0.041061 0.460400 -0.002096 0.002299 0.000154 10 H -0.051580 0.395995 -0.002096 0.466345 -0.021368 0.000002 11 H -0.054380 0.399409 0.002299 -0.021368 0.464952 0.000066 12 C -0.000173 0.000109 0.000154 0.000002 0.000066 5.290718 13 C 0.000198 0.000054 0.000000 0.000000 0.000004 0.544557 14 H 0.004260 0.001673 0.000078 0.000035 0.000050 0.394989 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051775 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054820 13 14 15 16 1 C -0.080367 -0.039523 0.002671 -0.001840 2 H 0.001972 0.002172 0.000058 0.002396 3 H 0.000666 -0.000048 -0.000066 0.000083 4 C 0.000540 -0.001726 -0.000070 0.000012 5 H -0.000026 0.000020 0.000001 -0.000001 6 H 0.000863 0.000338 -0.000011 0.000046 7 C 0.000198 0.004260 0.000001 -0.000001 8 C 0.000054 0.001673 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000004 0.000050 0.000000 0.000000 12 C 0.544557 0.394989 -0.051775 -0.054820 13 C 5.195747 -0.038973 0.396779 0.399798 14 H -0.038973 0.441869 -0.001941 0.002189 15 H 0.396779 -0.001941 0.467845 -0.021971 16 H 0.399798 0.002189 -0.021971 0.472545 Mulliken charges: 1 1 C -0.458707 2 H 0.218661 3 H 0.218322 4 C -0.453866 5 H 0.222943 6 H 0.224273 7 C -0.210179 8 C -0.418560 9 H 0.219560 10 H 0.210166 11 H 0.208445 12 C -0.203823 13 C -0.421814 14 H 0.234537 15 H 0.208478 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021725 4 C -0.006650 7 C 0.009381 8 C 0.000051 12 C 0.030714 13 C -0.011771 Electronic spatial extent (au): = 772.0056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1591 Y= 0.2970 Z= 0.0515 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0492 YY= -37.4385 ZZ= -39.2176 XY= 0.8896 XZ= -2.1013 YZ= 0.1629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4633 ZZ= -0.3158 XY= 0.8896 XZ= -2.1013 YZ= 0.1629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7421 YYY= -0.4724 ZZZ= 0.0846 XYY= 0.1309 XXY= -4.9270 XXZ= -1.0562 XZZ= -4.0053 YZZ= 0.8147 YYZ= -0.1323 XYZ= -1.8099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7774 YYYY= -212.9167 ZZZZ= -90.0103 XXXY= 11.2220 XXXZ= -30.2889 YYYX= -2.8099 YYYZ= -1.4237 ZZZX= -2.5793 ZZZY= 2.9695 XXYY= -148.5215 XXZZ= -145.8566 YYZZ= -50.9640 XXYZ= -1.2987 YYXZ= 0.0220 ZZXY= 3.3538 N-N= 2.176650664478D+02 E-N=-9.735469689553D+02 KE= 2.312810459481D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C6H10|STH13|07-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-2.980874461,-0.1884561995,-0.4725021609|H,-2.916611 1654,0.7145753523,0.124359625|H,-2.76070338,0.0829753528,-1.5019481712 |C,-1.909733619,-1.2029604977,0.0133834448|H,-0.9508636553,-0.69392940 63,0.0623092503|H,-2.1615035758,-1.5349739459,1.0136944594|C,-1.793123 008,-2.3858574805,-0.9166673086|C,-2.0527863018,-3.6339297308,-0.58806 06141|H,-1.4754085288,-2.1534998186,-1.9194359043|H,-1.954474939,-4.43 74045998,-1.293084586|H,-2.3717028462,-3.9038323318,0.4018500158|C,-4. 3740134383,-0.7600227287,-0.3835367361|C,-5.3510625944,-0.2372150203,0 .3268906458|H,-4.540351912,-1.6648988131,-0.9396934437|H,-6.3250983423 ,-0.6868051524,0.3655559025|H,-5.2197264827,0.6630280602,0.8991752413| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=1.819e-009|RM SF=6.185e-006|Dipole=0.1209226,0.0472946,-0.0334042|Quadrupole=-0.9670 047,0.664772,0.3022327,1.164045,-0.9998698,0.8872441|PG=C01 [X(C6H10)] ||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:33:55 2015.