Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionState s\react_gauche.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 1.03711 0.38608 2.3389 H 1.86843 1.04504 2.47881 H 0.64672 -0.16358 3.16978 C 0.47695 0.24525 1.11295 H -0.35437 -0.41371 0.97303 C 1.03882 1.03635 -0.08291 H 0.96561 2.08494 0.11706 H 2.06476 0.77293 -0.23445 C 0.22947 0.69738 -1.34848 H 0.32145 -0.34715 -1.56154 H 0.60509 1.26432 -2.17455 C -1.25286 1.04578 -1.11847 H -1.56464 1.45719 -0.18122 C -2.16379 0.8331 -2.09905 H -1.85801 0.42195 -3.03839 H -3.19232 1.07716 -1.93337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 60.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 120.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -120.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -61.32 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 178.68 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 58.68 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 178.68 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 58.68 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -61.32 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 58.68 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -61.32 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 178.68 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 0.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 180.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 120.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -120.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 60.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037112 0.386078 2.338898 2 1 0 1.868434 1.045037 2.478814 3 1 0 0.646725 -0.163580 3.169785 4 6 0 0.476954 0.245253 1.112946 5 1 0 -0.354368 -0.413706 0.973030 6 6 0 1.038820 1.036350 -0.082911 7 1 0 0.965608 2.084945 0.117062 8 1 0 2.064757 0.772931 -0.234448 9 6 0 0.229473 0.697381 -1.348477 10 1 0 0.321453 -0.347150 -1.561540 11 1 0 0.605089 1.264322 -2.174546 12 6 0 -1.252860 1.045783 -1.118468 13 1 0 -1.564640 1.457190 -0.181219 14 6 0 -2.163787 0.833100 -2.099053 15 1 0 -1.858006 0.421954 -3.038391 16 1 0 -3.192321 1.077160 -1.933368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.797823 2.733930 3.804822 2.148263 2.952672 8 H 2.797823 2.733930 3.804822 2.148263 2.952672 9 C 3.787601 4.177944 4.618446 2.514810 2.639086 10 H 4.032767 4.544865 4.746044 2.743720 2.623968 11 H 4.618347 4.826789 5.531954 3.444202 3.693720 12 C 4.199115 4.762659 4.843563 2.934674 2.704026 13 H 3.777219 4.362527 4.329695 2.704026 2.509442 14 C 5.490081 6.104145 6.054172 4.199525 3.777064 15 H 6.107228 6.686863 6.719969 4.766221 4.364716 16 H 6.051277 6.714136 6.505373 4.841040 4.327101 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024521 2.460663 1.070000 0.000000 11 H 2.148263 2.460664 2.477111 1.070000 1.747303 12 C 2.514809 2.743719 3.444201 1.540000 2.148263 13 H 2.639086 2.623967 3.693719 2.271265 2.952673 14 C 3.789832 4.033781 4.621791 2.511867 2.803270 15 H 4.183772 4.549200 4.834599 2.699859 2.742745 16 H 4.618269 4.744288 5.533150 3.492135 3.809662 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.952673 1.070000 0.000000 14 C 2.803270 1.355200 2.103938 0.000000 15 H 2.742744 2.107479 3.053066 1.070000 0.000000 16 H 3.809661 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744317 -0.581494 -0.023140 2 1 0 -3.283575 0.125101 -0.618811 3 1 0 -3.236115 -1.461168 0.336316 4 6 0 -1.440580 -0.366107 0.277599 5 1 0 -0.901322 -1.072702 0.873270 6 6 0 -0.732759 0.899966 -0.239749 7 1 0 -0.757626 0.910616 -1.309407 8 1 0 -1.232905 1.767486 0.137296 9 6 0 0.730689 0.902132 0.239748 10 1 0 0.755528 0.914723 1.309386 11 1 0 1.228767 1.770176 -0.138824 12 6 0 1.441525 -0.363160 -0.275372 13 1 0 0.903953 -1.072085 -0.869797 14 6 0 2.745581 -0.581814 0.021602 15 1 0 3.288364 0.123495 0.615594 16 1 0 3.234095 -1.462786 -0.339151 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2438887 1.6763159 1.4966158 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 215.2644550903 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= 8.71D-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=4722669. 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) = -231.677638355 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17649 -11.17639 -11.16526 -11.16511 -11.15921 Alpha occ. eigenvalues -- -11.15917 -1.09573 -1.03808 -0.97283 -0.85460 Alpha occ. eigenvalues -- -0.77586 -0.75039 -0.64003 -0.62615 -0.61222 Alpha occ. eigenvalues -- -0.60382 -0.54463 -0.53789 -0.49818 -0.47154 Alpha occ. eigenvalues -- -0.46970 -0.35425 -0.34951 Alpha virt. eigenvalues -- 0.16372 0.18601 0.29255 0.29285 0.31084 Alpha virt. eigenvalues -- 0.31213 0.32392 0.36139 0.37017 0.37258 Alpha virt. eigenvalues -- 0.39381 0.39566 0.46122 0.48649 0.51169 Alpha virt. eigenvalues -- 0.55381 0.56198 0.86119 0.90928 0.93098 Alpha virt. eigenvalues -- 0.98411 1.00559 1.01227 1.02354 1.03042 Alpha virt. eigenvalues -- 1.08316 1.08582 1.10014 1.10171 1.16719 Alpha virt. eigenvalues -- 1.18609 1.19663 1.32499 1.32637 1.36176 Alpha virt. eigenvalues -- 1.36864 1.39218 1.41186 1.42604 1.43916 Alpha virt. eigenvalues -- 1.44199 1.46826 1.55220 1.64677 1.67333 Alpha virt. eigenvalues -- 1.73589 1.75879 1.99822 2.06715 2.20375 Alpha virt. eigenvalues -- 2.61005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214080 0.400624 0.394392 0.541483 -0.037623 -0.086570 2 H 0.400624 0.463356 -0.019073 -0.054519 0.001897 -0.001060 3 H 0.394392 -0.019073 0.463941 -0.050701 -0.001305 0.002539 4 C 0.541483 -0.054519 -0.050701 5.312126 0.398969 0.265083 5 H -0.037623 0.001897 -0.001305 0.398969 0.435525 -0.032334 6 C -0.086570 -0.001060 0.002539 0.265083 -0.032334 5.442843 7 H -0.001726 0.000779 -0.000019 -0.047409 0.001600 0.387534 8 H -0.001884 0.000727 -0.000012 -0.044610 0.001422 0.391525 9 C 0.003217 0.000011 -0.000072 -0.084633 -0.004646 0.255405 10 H 0.000028 0.000003 0.000000 -0.001266 0.001002 -0.043282 11 H -0.000058 0.000001 0.000000 0.003906 0.000096 -0.039666 12 C -0.000038 -0.000004 0.000000 -0.006347 0.001365 -0.084655 13 H 0.000094 0.000000 0.000006 0.001353 -0.000031 -0.004670 14 C 0.000003 0.000000 0.000000 -0.000037 0.000094 0.003164 15 H 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000008 16 H 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000071 7 8 9 10 11 12 1 C -0.001726 -0.001884 0.003217 0.000028 -0.000058 -0.000038 2 H 0.000779 0.000727 0.000011 0.000003 0.000001 -0.000004 3 H -0.000019 -0.000012 -0.000072 0.000000 0.000000 0.000000 4 C -0.047409 -0.044610 -0.084633 -0.001266 0.003906 -0.006347 5 H 0.001600 0.001422 -0.004646 0.001002 0.000096 0.001365 6 C 0.387534 0.391525 0.255405 -0.043282 -0.039666 -0.084655 7 H 0.491051 -0.022037 -0.043251 0.003246 -0.001669 -0.001270 8 H -0.022037 0.481688 -0.039642 -0.001671 -0.001394 0.003908 9 C -0.043251 -0.039642 5.442450 0.387527 0.391483 0.264776 10 H 0.003246 -0.001671 0.387527 0.491029 -0.022000 -0.047419 11 H -0.001669 -0.001394 0.391483 -0.022000 0.481649 -0.044602 12 C -0.001270 0.003908 0.264776 -0.047419 -0.044602 5.311562 13 H 0.001002 0.000097 -0.032389 0.001603 0.001425 0.399050 14 C 0.000028 -0.000057 -0.085310 -0.001691 -0.001847 0.541625 15 H 0.000003 0.000001 -0.000999 0.000771 0.000721 -0.054505 16 H 0.000000 0.000000 0.002505 -0.000020 -0.000013 -0.050717 13 14 15 16 1 C 0.000094 0.000003 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000006 0.000000 0.000000 0.000000 4 C 0.001353 -0.000037 -0.000004 0.000000 5 H -0.000031 0.000094 0.000000 0.000006 6 C -0.004670 0.003164 0.000008 -0.000071 7 H 0.001002 0.000028 0.000003 0.000000 8 H 0.000097 -0.000057 0.000001 0.000000 9 C -0.032389 -0.085310 -0.000999 0.002505 10 H 0.001603 -0.001691 0.000771 -0.000020 11 H 0.001425 -0.001847 0.000721 -0.000013 12 C 0.399050 0.541625 -0.054505 -0.050717 13 H 0.436522 -0.038278 0.001925 -0.001321 14 C -0.038278 5.213889 0.400382 0.394531 15 H 0.001925 0.400382 0.463645 -0.019060 16 H -0.001321 0.394531 -0.019060 0.463728 Mulliken charges: 1 1 C -0.426024 2 H 0.207260 3 H 0.210305 4 C -0.233394 5 H 0.233964 6 C -0.455793 7 H 0.232140 8 H 0.231938 9 C -0.456432 10 H 0.232139 11 H 0.231966 12 C -0.232731 13 H 0.233612 14 C -0.426497 15 H 0.207114 16 H 0.210433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008458 4 C 0.000570 6 C 0.008286 9 C 0.007673 12 C 0.000881 14 C -0.008951 Electronic spatial extent (au): = 828.3533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0023 Y= 0.3320 Z= 0.0000 Tot= 0.3320 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9295 YY= -37.6610 ZZ= -40.3819 XY= -0.0096 XZ= 1.4762 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0613 YY= 1.3298 ZZ= -1.3911 XY= -0.0096 XZ= 1.4762 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0036 YYY= 0.5388 ZZZ= 0.0032 XYY= 0.0126 XXY= -2.0896 XXZ= -0.0263 XZZ= -0.0123 YZZ= 0.9553 YYZ= -0.0008 XYZ= 4.9265 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.7553 YYYY= -176.4461 ZZZZ= -73.8679 XXXY= -0.0354 XXXZ= 22.2214 YYYX= -0.0438 YYYZ= -0.0052 ZZZX= 5.1506 ZZZY= -0.0039 XXYY= -167.2400 XXZZ= -173.3368 YYZZ= -42.4737 XXYZ= 0.0209 YYXZ= -7.1214 ZZXY= -0.0083 N-N= 2.152644550903D+02 E-N=-9.686282269123D+02 KE= 2.311380930356D+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 -0.028569081 -0.011536752 -0.045325850 2 1 0.001901972 0.000660215 0.004595590 3 1 0.003087381 0.000956415 0.004868282 4 6 0.039001144 0.018970439 0.043482519 5 1 -0.001278554 -0.001201293 -0.003153492 6 6 -0.019503460 -0.022818217 0.000372008 7 1 0.000877505 0.009892868 0.001753574 8 1 0.010429191 -0.000524636 0.000347044 9 6 -0.013035248 0.015811737 0.021625685 10 1 0.001469162 -0.009404236 -0.003417859 11 1 0.002696164 0.003353141 -0.009564367 12 6 -0.023209319 -0.014874583 -0.054226757 13 1 0.002511883 0.001427451 0.002812789 14 6 0.030284797 0.011240136 0.044112769 15 1 -0.003476231 -0.000991809 -0.003586161 16 1 -0.003187308 -0.000960876 -0.004695773 ------------------------------------------------------------------- Cartesian Forces: Max 0.054226757 RMS 0.018157261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043261270 RMS 0.009099019 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52079891D-02 EMin= 2.36824104D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07213866 RMS(Int)= 0.00155354 Iteration 2 RMS(Cart)= 0.00259437 RMS(Int)= 0.00021276 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00021276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00249 0.00000 0.00641 0.00641 2.02842 R2 2.02201 0.00216 0.00000 0.00558 0.00558 2.02759 R3 2.56096 -0.04322 0.00000 -0.07794 -0.07794 2.48302 R4 2.02201 0.00215 0.00000 0.00554 0.00554 2.02754 R5 2.91018 -0.00572 0.00000 -0.01905 -0.01905 2.89113 R6 2.02201 0.00996 0.00000 0.02571 0.02571 2.04772 R7 2.02201 0.01008 0.00000 0.02601 0.02601 2.04802 R8 2.91018 0.00760 0.00000 0.02528 0.02528 2.93546 R9 2.02201 0.00999 0.00000 0.02577 0.02577 2.04778 R10 2.02201 0.01011 0.00000 0.02608 0.02608 2.04809 R11 2.91018 -0.00608 0.00000 -0.02025 -0.02025 2.88993 R12 2.02201 0.00228 0.00000 0.00589 0.00589 2.02789 R13 2.56096 -0.04326 0.00000 -0.07802 -0.07802 2.48294 R14 2.02201 0.00254 0.00000 0.00654 0.00654 2.02855 R15 2.02201 0.00212 0.00000 0.00546 0.00546 2.02747 A1 2.09241 -0.00659 0.00000 -0.03761 -0.03761 2.05481 A2 2.09836 0.00221 0.00000 0.01263 0.01263 2.11098 A3 2.09241 0.00438 0.00000 0.02498 0.02498 2.11739 A4 2.09836 -0.00466 0.00000 -0.01567 -0.01569 2.08267 A5 2.09241 0.01499 0.00000 0.06375 0.06374 2.15615 A6 2.09241 -0.01034 0.00000 -0.04808 -0.04809 2.04433 A7 1.91063 -0.00264 0.00000 -0.00140 -0.00189 1.90874 A8 1.91063 -0.00569 0.00000 -0.02909 -0.02953 1.88110 A9 1.91063 0.01324 0.00000 0.06404 0.06373 1.97436 A10 1.91063 0.00049 0.00000 -0.02345 -0.02377 1.88687 A11 1.91063 -0.00389 0.00000 -0.01115 -0.01163 1.89900 A12 1.91063 -0.00151 0.00000 0.00105 0.00126 1.91189 A13 1.91063 -0.00384 0.00000 -0.01096 -0.01143 1.89920 A14 1.91063 -0.00143 0.00000 0.00156 0.00177 1.91240 A15 1.91063 0.01308 0.00000 0.06332 0.06300 1.97364 A16 1.91063 0.00045 0.00000 -0.02361 -0.02391 1.88672 A17 1.91063 -0.00259 0.00000 -0.00130 -0.00178 1.90885 A18 1.91063 -0.00566 0.00000 -0.02901 -0.02946 1.88118 A19 2.09241 -0.01016 0.00000 -0.04795 -0.04796 2.04445 A20 2.09836 0.01376 0.00000 0.05848 0.05847 2.15683 A21 2.09241 -0.00360 0.00000 -0.01053 -0.01055 2.08187 A22 2.09836 0.00234 0.00000 0.01336 0.01336 2.11172 A23 2.09241 0.00424 0.00000 0.02417 0.02417 2.11659 A24 2.09241 -0.00658 0.00000 -0.03753 -0.03753 2.05488 D1 3.14159 0.00006 0.00000 -0.00023 -0.00028 3.14131 D2 0.00000 0.00033 0.00000 0.00954 0.00959 0.00959 D3 0.00000 0.00008 0.00000 0.00022 0.00017 0.00017 D4 -3.14159 0.00035 0.00000 0.00999 0.01004 -3.13156 D5 -1.04720 0.00229 0.00000 0.03863 0.03869 -1.00851 D6 1.04720 -0.00221 0.00000 -0.00876 -0.00839 1.03881 D7 3.14159 0.00056 0.00000 0.01393 0.01359 -3.12800 D8 2.09439 0.00255 0.00000 0.04836 0.04836 2.14275 D9 -2.09439 -0.00195 0.00000 0.00097 0.00128 -2.09312 D10 0.00000 0.00082 0.00000 0.02366 0.02326 0.02326 D11 -1.07024 -0.00012 0.00000 0.03462 0.03447 -1.03577 D12 3.11855 0.00256 0.00000 0.06929 0.06933 -3.09530 D13 1.02416 0.00236 0.00000 0.06510 0.06485 1.08901 D14 3.11855 -0.00262 0.00000 0.00395 0.00389 3.12244 D15 1.02416 0.00006 0.00000 0.03862 0.03874 1.06290 D16 -1.07024 -0.00014 0.00000 0.03442 0.03427 -1.03597 D17 1.02416 0.00009 0.00000 0.03886 0.03898 1.06313 D18 -1.07024 0.00277 0.00000 0.07352 0.07383 -0.99641 D19 3.11855 0.00257 0.00000 0.06933 0.06935 -3.09528 D20 0.00000 0.00083 0.00000 0.02390 0.02349 0.02349 D21 3.14159 0.00057 0.00000 0.01412 0.01379 -3.12780 D22 2.09439 0.00255 0.00000 0.04845 0.04844 2.14283 D23 -1.04720 0.00228 0.00000 0.03867 0.03874 -1.00846 D24 -2.09440 -0.00195 0.00000 0.00098 0.00128 -2.09312 D25 1.04720 -0.00222 0.00000 -0.00880 -0.00842 1.03878 D26 0.00000 0.00033 0.00000 0.00948 0.00954 0.00954 D27 3.14159 0.00035 0.00000 0.00997 0.01003 -3.13156 D28 3.14159 0.00006 0.00000 -0.00030 -0.00036 3.14124 D29 0.00000 0.00008 0.00000 0.00020 0.00014 0.00014 Item Value Threshold Converged? Maximum Force 0.043261 0.000450 NO RMS Force 0.009099 0.000300 NO Maximum Displacement 0.187294 0.001800 NO RMS Displacement 0.070702 0.001200 NO Predicted change in Energy=-8.204061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086450 0.370956 2.367828 2 1 0 1.893493 1.058785 2.534402 3 1 0 0.739658 -0.203980 3.204735 4 6 0 0.544759 0.240140 1.177897 5 1 0 -0.260532 -0.455452 1.040652 6 6 0 1.007003 1.023839 -0.052061 7 1 0 0.929846 2.085874 0.148754 8 1 0 2.051137 0.788028 -0.221543 9 6 0 0.186042 0.694759 -1.329056 10 1 0 0.278929 -0.363857 -1.541128 11 1 0 0.589871 1.243708 -2.171793 12 6 0 -1.293828 1.058367 -1.200660 13 1 0 -1.608402 1.511811 -0.280330 14 6 0 -2.177378 0.854397 -2.151506 15 1 0 -1.892743 0.403193 -3.083021 16 1 0 -3.205861 1.132478 -2.025056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073394 0.000000 3 H 1.072953 1.837187 0.000000 4 C 1.313955 2.080714 2.084059 0.000000 5 H 2.063663 3.027214 2.397264 1.072930 0.000000 6 C 2.507674 2.734388 3.490807 1.529918 2.233600 7 H 2.808871 2.770351 3.823431 2.148060 2.944626 8 H 2.794533 2.773697 3.800452 2.127860 2.912592 9 C 3.818709 4.239601 4.655049 2.572969 2.671691 10 H 4.058568 4.608760 4.770854 2.797958 2.639128 11 H 4.649348 4.886911 5.570034 3.497085 3.732309 12 C 4.344233 4.910164 5.013591 3.115675 2.895312 13 H 3.946710 4.515664 4.539053 2.894767 2.726146 14 C 5.595593 6.210596 6.190200 4.344222 3.947135 15 H 6.211955 6.805941 6.843543 4.911561 4.517307 16 H 6.188802 6.840870 6.686101 5.012217 4.538177 6 7 8 9 10 6 C 0.000000 7 H 1.083605 0.000000 8 H 1.083765 1.754656 0.000000 9 C 1.553380 2.161566 2.171144 0.000000 10 H 2.161738 3.046404 2.491759 1.083638 0.000000 11 H 2.171544 2.491940 2.479196 1.083802 1.754619 12 C 2.571828 2.796679 3.495790 1.529285 2.147605 13 H 2.670313 2.637492 3.730891 2.233255 2.944446 14 C 3.817940 4.057410 4.648602 2.507521 2.808941 15 H 4.240336 4.608991 4.887776 2.735462 2.771636 16 H 4.653250 4.768489 5.568423 3.490131 3.823215 11 12 13 14 15 11 H 0.000000 12 C 2.127386 0.000000 13 H 2.912373 1.073115 0.000000 14 C 2.794574 1.313915 2.063304 0.000000 15 H 2.774920 2.081162 3.027369 1.073463 0.000000 16 H 3.800196 2.083504 2.395795 1.072892 1.837233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.797829 -0.558065 -0.026653 2 1 0 -3.337622 0.119230 -0.660742 3 1 0 -3.324902 -1.410287 0.356937 4 6 0 -1.534826 -0.346813 0.267751 5 1 0 -1.020441 -1.040592 0.904349 6 6 0 -0.738384 0.856704 -0.240063 7 1 0 -0.753540 0.866287 -1.323519 8 1 0 -1.234173 1.753913 0.111726 9 6 0 0.738931 0.857111 0.240071 10 1 0 0.754300 0.867170 1.323554 11 1 0 1.234901 1.754126 -0.112072 12 6 0 1.534562 -0.346321 -0.267307 13 1 0 1.019855 -1.040330 -0.903706 14 6 0 2.797513 -0.558603 0.026401 15 1 0 3.338936 0.117943 0.660018 16 1 0 3.322892 -1.411537 -0.357755 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8385138 1.5893726 1.4420862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4190477739 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= 8.87D-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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000057 0.002641 0.000180 Ang= -0.30 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=4722527. 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) = -231.685152786 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 -0.000995164 -0.000381372 -0.000242004 2 1 0.001054640 0.000122760 0.003171217 3 1 0.001538286 0.000921371 0.001243901 4 6 0.000434500 0.002955685 -0.005344786 5 1 -0.001709758 -0.001158661 -0.002105635 6 6 -0.006551621 -0.004594218 -0.000546414 7 1 0.001123106 0.001161248 0.000246611 8 1 0.000606384 0.001776621 -0.002817084 9 6 -0.002691367 0.002455305 0.007147005 10 1 0.000458093 -0.000809569 -0.001323047 11 1 0.003297392 -0.000931212 0.000187387 12 6 0.005504777 -0.001492070 0.001064880 13 1 0.001153068 0.000962621 0.002459117 14 6 -0.000231594 0.000114223 0.001009757 15 1 -0.002509218 -0.000419743 -0.002061645 16 1 -0.000481524 -0.000682989 -0.002089259 ------------------------------------------------------------------- Cartesian Forces: Max 0.007147005 RMS 0.002412523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007464358 RMS 0.002074588 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= -7.51D-03 DEPred=-8.20D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4225D-01 Trust test= 9.16D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00245 0.01239 0.01240 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03929 Eigenvalues --- 0.03939 0.05267 0.05292 0.09280 0.09390 Eigenvalues --- 0.12802 0.12932 0.14697 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.20848 0.22000 Eigenvalues --- 0.22008 0.23643 0.28117 0.28519 0.29510 Eigenvalues --- 0.36587 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37477 Eigenvalues --- 0.53930 0.59684 RFO step: Lambda=-1.46944265D-03 EMin= 2.36711918D-03 Quartic linear search produced a step of -0.01660. Iteration 1 RMS(Cart)= 0.05830115 RMS(Int)= 0.00156419 Iteration 2 RMS(Cart)= 0.00206849 RMS(Int)= 0.00003401 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00003399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02842 0.00136 -0.00011 0.00408 0.00397 2.03239 R2 2.02759 -0.00002 -0.00009 0.00038 0.00029 2.02788 R3 2.48302 0.00450 0.00129 0.00209 0.00338 2.48640 R4 2.02754 0.00230 -0.00009 0.00647 0.00638 2.03392 R5 2.89113 -0.00399 0.00032 -0.01514 -0.01482 2.87630 R6 2.04772 0.00110 -0.00043 0.00490 0.00447 2.05219 R7 2.04802 0.00064 -0.00043 0.00370 0.00327 2.05129 R8 2.93546 -0.00746 -0.00042 -0.02354 -0.02395 2.91151 R9 2.04778 0.00109 -0.00043 0.00487 0.00444 2.05222 R10 2.04809 0.00061 -0.00043 0.00364 0.00321 2.05130 R11 2.88993 -0.00365 0.00034 -0.01407 -0.01374 2.87619 R12 2.02789 0.00218 -0.00010 0.00617 0.00607 2.03396 R13 2.48294 0.00459 0.00129 0.00225 0.00354 2.48648 R14 2.02855 0.00130 -0.00011 0.00392 0.00381 2.03236 R15 2.02747 0.00004 -0.00009 0.00053 0.00044 2.02791 A1 2.05481 -0.00354 0.00062 -0.02444 -0.02381 2.03100 A2 2.11098 0.00265 -0.00021 0.01710 0.01689 2.12787 A3 2.11739 0.00088 -0.00041 0.00734 0.00692 2.12432 A4 2.08267 0.00061 0.00026 0.00454 0.00480 2.08746 A5 2.15615 0.00251 -0.00106 0.01611 0.01505 2.17120 A6 2.04433 -0.00312 0.00080 -0.02062 -0.01982 2.02450 A7 1.90874 0.00101 0.00003 0.00580 0.00582 1.91456 A8 1.88110 0.00348 0.00049 0.02434 0.02479 1.90589 A9 1.97436 -0.00404 -0.00106 -0.01132 -0.01233 1.96203 A10 1.88687 -0.00117 0.00039 -0.01187 -0.01158 1.87529 A11 1.89900 0.00169 0.00019 0.00469 0.00491 1.90391 A12 1.91189 -0.00089 -0.00002 -0.01184 -0.01179 1.90010 A13 1.89920 0.00164 0.00019 0.00445 0.00467 1.90387 A14 1.91240 -0.00101 -0.00003 -0.01268 -0.01265 1.89975 A15 1.97364 -0.00385 -0.00105 -0.01045 -0.01145 1.96219 A16 1.88672 -0.00113 0.00040 -0.01187 -0.01158 1.87514 A17 1.90885 0.00096 0.00003 0.00586 0.00587 1.91472 A18 1.88118 0.00346 0.00049 0.02446 0.02491 1.90609 A19 2.04445 -0.00313 0.00080 -0.02077 -0.01997 2.02448 A20 2.15683 0.00245 -0.00097 0.01545 0.01447 2.17130 A21 2.08187 0.00068 0.00018 0.00535 0.00552 2.08739 A22 2.11172 0.00254 -0.00022 0.01648 0.01626 2.12798 A23 2.11659 0.00101 -0.00040 0.00803 0.00762 2.12421 A24 2.05488 -0.00355 0.00062 -0.02451 -0.02389 2.03099 D1 3.14131 0.00011 0.00000 0.00477 0.00479 -3.13708 D2 0.00959 0.00006 -0.00016 0.00172 0.00155 0.01114 D3 0.00017 0.00009 0.00000 0.00423 0.00424 0.00441 D4 -3.13156 0.00004 -0.00017 0.00118 0.00100 -3.13055 D5 -1.00851 -0.00009 -0.00064 0.05357 0.05287 -0.95563 D6 1.03881 0.00102 0.00014 0.05623 0.05644 1.09525 D7 -3.12800 -0.00026 -0.00023 0.05105 0.05078 -3.07722 D8 2.14275 -0.00015 -0.00080 0.05046 0.04962 2.19237 D9 -2.09312 0.00095 -0.00002 0.05312 0.05318 -2.03993 D10 0.02326 -0.00032 -0.00039 0.04793 0.04753 0.07078 D11 -1.03577 -0.00054 -0.00057 0.03886 0.03828 -0.99749 D12 -3.09530 0.00045 -0.00115 0.05787 0.05671 -3.03859 D13 1.08901 -0.00071 -0.00108 0.04254 0.04143 1.13044 D14 3.12244 -0.00035 -0.00006 0.03565 0.03560 -3.12514 D15 1.06290 0.00064 -0.00064 0.05467 0.05404 1.11694 D16 -1.03597 -0.00052 -0.00057 0.03934 0.03876 -0.99721 D17 1.06313 0.00058 -0.00065 0.05404 0.05341 1.11655 D18 -0.99641 0.00157 -0.00123 0.07306 0.07185 -0.92456 D19 -3.09528 0.00042 -0.00115 0.05773 0.05657 -3.03870 D20 0.02349 -0.00034 -0.00039 0.04768 0.04727 0.07076 D21 -3.12780 -0.00028 -0.00023 0.05084 0.05057 -3.07723 D22 2.14283 -0.00015 -0.00080 0.05052 0.04968 2.19251 D23 -1.00846 -0.00008 -0.00064 0.05369 0.05299 -0.95547 D24 -2.09312 0.00097 -0.00002 0.05330 0.05336 -2.03976 D25 1.03878 0.00104 0.00014 0.05646 0.05666 1.09544 D26 0.00954 0.00006 -0.00016 0.00180 0.00162 0.01116 D27 -3.13156 0.00004 -0.00017 0.00117 0.00099 -3.13057 D28 3.14124 0.00011 0.00001 0.00489 0.00491 -3.13704 D29 0.00014 0.00009 0.00000 0.00426 0.00427 0.00441 Item Value Threshold Converged? Maximum Force 0.007464 0.000450 NO RMS Force 0.002075 0.000300 NO Maximum Displacement 0.166152 0.001800 NO RMS Displacement 0.058996 0.001200 NO Predicted change in Energy=-7.819465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044290 0.369787 2.359769 2 1 0 1.805569 1.095522 2.584382 3 1 0 0.699915 -0.229347 3.180744 4 6 0 0.559968 0.222817 1.145265 5 1 0 -0.204552 -0.512554 0.963131 6 6 0 1.012619 1.028235 -0.064330 7 1 0 0.920714 2.089413 0.147309 8 1 0 2.061285 0.824401 -0.256824 9 6 0 0.199730 0.694678 -1.329920 10 1 0 0.278034 -0.369466 -1.532000 11 1 0 0.635151 1.219113 -2.174719 12 6 0 -1.265340 1.085709 -1.198787 13 1 0 -1.537723 1.597104 -0.291724 14 6 0 -2.183545 0.844976 -2.109965 15 1 0 -1.953741 0.333357 -3.027621 16 1 0 -3.203933 1.149303 -1.976598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075494 0.000000 3 H 1.073106 1.825759 0.000000 4 C 1.315746 2.093847 2.089788 0.000000 5 H 2.070925 3.042195 2.411655 1.076306 0.000000 6 C 2.512133 2.765678 3.494253 1.522075 2.216125 7 H 2.804882 2.776709 3.824543 2.147146 2.949919 8 H 2.843855 2.865545 3.844553 2.140493 2.899958 9 C 3.799031 4.249842 4.631426 2.545382 2.622772 10 H 4.034787 4.628623 4.733664 2.756453 2.545396 11 H 4.631450 4.902468 5.548262 3.467067 3.681015 12 C 4.302354 4.872673 4.977137 3.093689 2.890259 13 H 3.899168 4.438601 4.516745 2.890314 2.793324 14 C 5.533828 6.165445 6.120468 4.302380 3.899131 15 H 6.165508 6.797638 6.775125 4.872775 4.438617 16 H 6.120386 6.774994 6.613538 4.977084 4.516642 6 7 8 9 10 6 C 0.000000 7 H 1.085973 0.000000 8 H 1.085496 1.750566 0.000000 9 C 1.540703 2.155762 2.152615 0.000000 10 H 2.155745 3.046178 2.496272 1.085988 0.000000 11 H 2.152361 2.496153 2.422391 1.085499 1.750486 12 C 2.545465 2.756489 3.467277 1.522015 2.147223 13 H 2.622893 2.545394 3.681189 2.216070 2.950026 14 C 3.799168 4.034890 4.631754 2.512183 2.805047 15 H 4.250087 4.628867 4.902946 2.765896 2.776988 16 H 4.631494 4.733657 5.548487 3.494252 3.824712 11 12 13 14 15 11 H 0.000000 12 C 2.140585 0.000000 13 H 2.899987 1.076327 0.000000 14 C 2.844155 1.315789 2.070938 0.000000 15 H 2.866072 2.093935 3.042246 1.075480 0.000000 16 H 3.844827 2.089780 2.411552 1.073123 1.825759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766699 -0.590227 -0.031392 2 1 0 -3.322104 0.023935 -0.717700 3 1 0 -3.285059 -1.435839 0.378240 4 6 0 -1.519418 -0.321425 0.289893 5 1 0 -0.997279 -0.963851 0.977711 6 6 0 -0.731200 0.866812 -0.242570 7 1 0 -0.745091 0.858284 -1.328421 8 1 0 -1.208623 1.786135 0.081797 9 6 0 0.731129 0.866752 0.242569 10 1 0 0.744978 0.858392 1.328437 11 1 0 1.208240 1.786252 -0.081764 12 6 0 1.519457 -0.321338 -0.289892 13 1 0 0.997383 -0.963767 -0.977790 14 6 0 2.766773 -0.590172 0.031403 15 1 0 3.322239 0.023835 0.717777 16 1 0 3.285058 -1.435790 -0.378356 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5222128 1.6182610 1.4655150 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 215.0166781638 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= 8.86D-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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000266 -0.000056 Ang= -0.03 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=4722611. 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) = -231.685998925 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344704 0.000183789 0.000318115 2 1 -0.000127799 -0.000169532 0.000186543 3 1 0.000099839 -0.000005654 0.000224054 4 6 0.000156536 0.000711554 -0.000962194 5 1 0.000381219 -0.000260105 0.000037417 6 6 -0.000428733 -0.000997643 0.000568824 7 1 0.000717279 -0.000208435 -0.000015343 8 1 0.000002558 0.000334757 0.000236085 9 6 -0.000812403 0.000697760 0.000336912 10 1 0.000152756 0.000406994 -0.000597883 11 1 -0.000157247 -0.000354818 -0.000179278 12 6 0.001079189 -0.000431138 0.000053651 13 1 0.000012180 0.000338822 -0.000322280 14 6 -0.000319826 -0.000315146 0.000214593 15 1 -0.000245506 0.000083817 0.000077453 16 1 -0.000165338 -0.000015023 -0.000176668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079189 RMS 0.000414202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736870 RMS 0.000309076 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.46D-04 DEPred=-7.82D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4747D-01 Trust test= 1.08D+00 RLast= 2.49D-01 DXMaxT set to 7.47D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00237 0.00270 0.01254 0.01256 Eigenvalues --- 0.02680 0.02681 0.02681 0.02682 0.03963 Eigenvalues --- 0.03971 0.05141 0.05323 0.09158 0.09521 Eigenvalues --- 0.12744 0.13217 0.14533 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16119 0.20093 0.21969 Eigenvalues --- 0.22000 0.23486 0.27980 0.28519 0.30699 Eigenvalues --- 0.36981 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.37549 Eigenvalues --- 0.53930 0.59528 RFO step: Lambda=-4.32117556D-04 EMin= 1.93751198D-03 Quartic linear search produced a step of 0.15877. Iteration 1 RMS(Cart)= 0.08991232 RMS(Int)= 0.00276694 Iteration 2 RMS(Cart)= 0.00427874 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03239 -0.00017 0.00063 0.00006 0.00069 2.03308 R2 2.02788 0.00014 0.00005 0.00060 0.00065 2.02852 R3 2.48640 0.00054 0.00054 -0.00036 0.00018 2.48657 R4 2.03392 -0.00010 0.00101 0.00049 0.00150 2.03543 R5 2.87630 -0.00045 -0.00235 -0.00379 -0.00615 2.87016 R6 2.05219 -0.00027 0.00071 0.00025 0.00096 2.05315 R7 2.05129 -0.00010 0.00052 0.00064 0.00116 2.05245 R8 2.91151 0.00064 -0.00380 0.00067 -0.00313 2.90838 R9 2.05222 -0.00028 0.00070 0.00022 0.00093 2.05315 R10 2.05130 -0.00009 0.00051 0.00066 0.00117 2.05247 R11 2.87619 -0.00045 -0.00218 -0.00370 -0.00589 2.87031 R12 2.03396 -0.00011 0.00096 0.00042 0.00139 2.03535 R13 2.48648 0.00048 0.00056 -0.00048 0.00008 2.48656 R14 2.03236 -0.00016 0.00061 0.00006 0.00067 2.03303 R15 2.02791 0.00013 0.00007 0.00058 0.00065 2.02856 A1 2.03100 -0.00029 -0.00378 -0.00539 -0.00917 2.02182 A2 2.12787 0.00018 0.00268 0.00329 0.00597 2.13385 A3 2.12432 0.00011 0.00110 0.00210 0.00320 2.12751 A4 2.08746 -0.00048 0.00076 -0.00259 -0.00183 2.08563 A5 2.17120 0.00074 0.00239 0.00689 0.00928 2.18048 A6 2.02450 -0.00026 -0.00315 -0.00430 -0.00745 2.01705 A7 1.91456 0.00014 0.00092 -0.00032 0.00060 1.91516 A8 1.90589 0.00008 0.00394 0.00373 0.00766 1.91355 A9 1.96203 -0.00049 -0.00196 -0.00126 -0.00322 1.95881 A10 1.87529 -0.00040 -0.00184 -0.00746 -0.00932 1.86597 A11 1.90391 0.00012 0.00078 -0.00018 0.00061 1.90452 A12 1.90010 0.00054 -0.00187 0.00521 0.00334 1.90345 A13 1.90387 0.00013 0.00074 -0.00016 0.00058 1.90445 A14 1.89975 0.00059 -0.00201 0.00564 0.00364 1.90340 A15 1.96219 -0.00053 -0.00182 -0.00144 -0.00325 1.95894 A16 1.87514 -0.00040 -0.00184 -0.00733 -0.00918 1.86596 A17 1.91472 0.00015 0.00093 -0.00050 0.00043 1.91516 A18 1.90609 0.00006 0.00396 0.00352 0.00747 1.91356 A19 2.02448 -0.00025 -0.00317 -0.00427 -0.00744 2.01704 A20 2.17130 0.00072 0.00230 0.00661 0.00891 2.18021 A21 2.08739 -0.00047 0.00088 -0.00234 -0.00147 2.08592 A22 2.12798 0.00016 0.00258 0.00314 0.00572 2.13370 A23 2.12421 0.00012 0.00121 0.00224 0.00345 2.12766 A24 2.03099 -0.00028 -0.00379 -0.00537 -0.00917 2.02183 D1 -3.13708 0.00001 0.00076 0.00081 0.00157 -3.13551 D2 0.01114 0.00001 0.00025 0.00085 0.00109 0.01223 D3 0.00441 0.00003 0.00067 0.00140 0.00208 0.00649 D4 -3.13055 0.00003 0.00016 0.00144 0.00160 -3.12896 D5 -0.95563 0.00037 0.00839 0.11421 0.12259 -0.83304 D6 1.09525 0.00002 0.00896 0.10718 0.11615 1.21140 D7 -3.07722 0.00044 0.00806 0.11551 0.12357 -2.95365 D8 2.19237 0.00037 0.00788 0.11424 0.12211 2.31449 D9 -2.03993 0.00002 0.00844 0.10721 0.11567 -1.92427 D10 0.07078 0.00044 0.00755 0.11554 0.12309 0.19387 D11 -0.99749 -0.00012 0.00608 -0.02833 -0.02226 -1.01975 D12 -3.03859 -0.00005 0.00900 -0.02264 -0.01364 -3.05223 D13 1.13044 -0.00019 0.00658 -0.03004 -0.02346 1.10698 D14 -3.12514 -0.00007 0.00565 -0.02697 -0.02131 3.13674 D15 1.11694 0.00000 0.00858 -0.02127 -0.01269 1.10425 D16 -0.99721 -0.00014 0.00615 -0.02867 -0.02252 -1.01972 D17 1.11655 0.00003 0.00848 -0.02086 -0.01238 1.10417 D18 -0.92456 0.00010 0.01141 -0.01516 -0.00375 -0.92831 D19 -3.03870 -0.00004 0.00898 -0.02256 -0.01358 -3.05228 D20 0.07076 0.00045 0.00751 0.11587 0.12337 0.19413 D21 -3.07723 0.00045 0.00803 0.11580 0.12383 -2.95340 D22 2.19251 0.00037 0.00789 0.11434 0.12223 2.31474 D23 -0.95547 0.00037 0.00841 0.11428 0.12268 -0.83279 D24 -2.03976 0.00001 0.00847 0.10724 0.11573 -1.92403 D25 1.09544 0.00001 0.00900 0.10718 0.11618 1.21163 D26 0.01116 0.00001 0.00026 0.00081 0.00107 0.01223 D27 -3.13057 0.00003 0.00016 0.00148 0.00163 -3.12893 D28 -3.13704 0.00001 0.00078 0.00074 0.00152 -3.13552 D29 0.00441 0.00003 0.00068 0.00141 0.00209 0.00650 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.286123 0.001800 NO RMS Displacement 0.090846 0.001200 NO Predicted change in Energy=-2.736216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961748 0.380455 2.348450 2 1 0 1.654159 1.156181 2.624647 3 1 0 0.603345 -0.234638 3.151881 4 6 0 0.575996 0.193634 1.104375 5 1 0 -0.123844 -0.593387 0.878610 6 6 0 1.049862 1.010594 -0.085099 7 1 0 0.988107 2.069681 0.149348 8 1 0 2.094680 0.791702 -0.285300 9 6 0 0.224883 0.725946 -1.352796 10 1 0 0.290703 -0.332278 -1.590000 11 1 0 0.661643 1.264834 -2.188554 12 6 0 -1.231632 1.125918 -1.192650 13 1 0 -1.459109 1.712846 -0.318676 14 6 0 -2.195134 0.813767 -2.032675 15 1 0 -2.018546 0.225402 -2.915886 16 1 0 -3.208419 1.132390 -1.877559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 H 1.073449 1.821143 0.000000 4 C 1.315838 2.097656 2.091996 0.000000 5 H 2.070582 3.044820 2.413559 1.077102 0.000000 6 C 2.515353 2.780125 3.496859 1.518822 2.208863 7 H 2.773126 2.721252 3.804356 2.145102 2.976607 8 H 2.896429 2.965585 3.884799 2.143661 2.862693 9 C 3.789664 4.248291 4.621479 2.538567 2.615611 10 H 4.058285 4.673090 4.753179 2.760006 2.516756 11 H 4.632127 4.915668 5.547257 3.463840 3.671167 12 C 4.231551 4.785442 4.908483 3.068060 2.910897 13 H 3.840492 4.320355 4.482318 2.911139 2.921495 14 C 5.417372 6.051855 5.984167 4.231407 3.840039 15 H 6.051399 6.712124 6.625990 4.784888 4.319549 16 H 5.984551 6.626846 6.457056 4.908665 4.482117 6 7 8 9 10 6 C 0.000000 7 H 1.086483 0.000000 8 H 1.086112 1.745467 0.000000 9 C 1.539048 2.155126 2.154068 0.000000 10 H 2.155076 3.046491 2.493974 1.086479 0.000000 11 H 2.154037 2.494022 2.428955 1.086118 1.745459 12 C 2.538736 2.760233 3.464005 1.518901 2.145163 13 H 2.615846 2.516991 3.671381 2.208892 2.976682 14 C 3.789696 4.058518 4.632096 2.515240 2.772863 15 H 4.247941 4.673006 4.915212 2.779707 2.720590 16 H 4.621764 4.753704 5.547452 3.496876 3.804182 11 12 13 14 15 11 H 0.000000 12 C 2.143738 0.000000 13 H 2.862647 1.077061 0.000000 14 C 2.896367 1.315834 2.070717 0.000000 15 H 2.965273 2.097548 3.044825 1.075834 0.000000 16 H 3.884797 2.092088 2.413945 1.073465 1.821140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.708289 -0.651026 -0.047419 2 1 0 -3.260029 -0.112773 -0.797974 3 1 0 -3.205938 -1.500879 0.379650 4 6 0 -1.498715 -0.292964 0.326954 5 1 0 -0.984362 -0.867638 1.078844 6 6 0 -0.737892 0.903101 -0.218389 7 1 0 -0.787777 0.905754 -1.303723 8 1 0 -1.208388 1.821012 0.121774 9 6 0 0.737860 0.902979 0.218445 10 1 0 0.787674 0.905313 1.303778 11 1 0 1.208363 1.821010 -0.121405 12 6 0 1.498792 -0.292968 -0.327222 13 1 0 0.984611 -0.867263 -1.079460 14 6 0 2.708251 -0.650979 0.047550 15 1 0 3.259470 -0.112788 0.798501 16 1 0 3.206337 -1.500606 -0.379500 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8132278 1.6710013 1.4972632 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 215.4573517948 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= 8.82D-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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000946 0.000002 Ang= -0.11 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) = -231.686547785 A.U. after 12 cycles NFock= 12 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 0.000221613 0.000862186 0.001149983 2 1 -0.000330508 0.000054028 -0.000777109 3 1 -0.000264231 -0.000385630 -0.000474370 4 6 -0.000732139 -0.000965643 -0.000261074 5 1 0.000900099 -0.000148256 0.000454864 6 6 0.001068167 0.001670339 0.000832610 7 1 0.000407121 -0.000459513 0.000123024 8 1 -0.000370704 -0.000925501 0.000172345 9 6 0.000037369 -0.001412379 -0.001610032 10 1 -0.000123711 0.000520908 -0.000327365 11 1 -0.000538384 0.000731130 0.000456626 12 6 -0.000182657 0.000715823 0.000920459 13 1 -0.000206637 0.000317137 -0.000941286 14 6 -0.000760574 -0.000954927 -0.000769639 15 1 0.000616600 -0.000000662 0.000556613 16 1 0.000258576 0.000380959 0.000494350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670339 RMS 0.000700547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432129 RMS 0.000443199 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= -5.49D-04 DEPred=-2.74D-04 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 1.2571D+00 1.2670D+00 Trust test= 2.01D+00 RLast= 4.22D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 0 Eigenvalues --- -0.01387 0.00210 0.00237 0.00565 0.01257 Eigenvalues --- 0.01284 0.02680 0.02681 0.02681 0.02723 Eigenvalues --- 0.03966 0.04489 0.05314 0.08918 0.09150 Eigenvalues --- 0.09692 0.12738 0.13197 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16091 0.18661 0.21943 Eigenvalues --- 0.22000 0.23347 0.27850 0.28519 0.30338 Eigenvalues --- 0.36851 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37464 Eigenvalues --- 0.53928 0.58482 Use linear search instead of GDIIS. RFO step: Lambda=-1.43725871D-02 EMin=-1.38657777D-02 I= 1 Eig= -1.39D-02 Dot1= -1.62D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.62D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.52D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14566508 RMS(Int)= 0.00977298 Iteration 2 RMS(Cart)= 0.01559756 RMS(Int)= 0.00053842 Iteration 3 RMS(Cart)= 0.00011222 RMS(Int)= 0.00053342 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00037 0.00000 -0.00758 -0.00758 2.02550 R2 2.02852 -0.00005 0.00000 -0.00884 -0.00884 2.01968 R3 2.48657 -0.00013 0.00000 -0.00127 -0.00127 2.48530 R4 2.03543 -0.00057 0.00000 -0.01722 -0.01722 2.01821 R5 2.87016 0.00045 0.00000 0.05117 0.05117 2.92133 R6 2.05315 -0.00044 0.00000 -0.01017 -0.01017 2.04298 R7 2.05245 -0.00020 0.00000 -0.00904 -0.00904 2.04342 R8 2.90838 0.00143 0.00000 0.02539 0.02539 2.93377 R9 2.05315 -0.00044 0.00000 -0.00976 -0.00976 2.04339 R10 2.05247 -0.00021 0.00000 -0.00945 -0.00945 2.04301 R11 2.87031 0.00041 0.00000 0.04951 0.04951 2.91982 R12 2.03535 -0.00055 0.00000 -0.01583 -0.01583 2.01952 R13 2.48656 -0.00013 0.00000 0.00057 0.00057 2.48714 R14 2.03303 -0.00036 0.00000 -0.00731 -0.00731 2.02573 R15 2.02856 -0.00006 0.00000 -0.00881 -0.00881 2.01974 A1 2.02182 0.00094 0.00000 0.10813 0.10805 2.12987 A2 2.13385 -0.00056 0.00000 -0.06311 -0.06319 2.07066 A3 2.12751 -0.00039 0.00000 -0.04502 -0.04510 2.08241 A4 2.08563 -0.00007 0.00000 0.02643 0.02637 2.11200 A5 2.18048 -0.00077 0.00000 -0.10989 -0.10996 2.07052 A6 2.01705 0.00084 0.00000 0.08335 0.08327 2.10033 A7 1.91516 -0.00005 0.00000 0.00571 0.00558 1.92074 A8 1.91355 -0.00053 0.00000 -0.07923 -0.08059 1.83296 A9 1.95881 0.00026 0.00000 0.02054 0.01934 1.97816 A10 1.86597 0.00019 0.00000 0.10150 0.10261 1.96858 A11 1.90452 -0.00007 0.00000 0.01294 0.01285 1.91736 A12 1.90345 0.00020 0.00000 -0.05732 -0.05878 1.84466 A13 1.90445 -0.00006 0.00000 0.01315 0.01303 1.91748 A14 1.90340 0.00021 0.00000 -0.06253 -0.06392 1.83948 A15 1.95894 0.00024 0.00000 0.02205 0.02080 1.97974 A16 1.86596 0.00018 0.00000 0.10045 0.10165 1.96761 A17 1.91516 -0.00005 0.00000 0.00752 0.00731 1.92247 A18 1.91356 -0.00053 0.00000 -0.07667 -0.07807 1.83549 A19 2.01704 0.00083 0.00000 0.08288 0.08281 2.09985 A20 2.18021 -0.00073 0.00000 -0.10496 -0.10503 2.07517 A21 2.08592 -0.00011 0.00000 0.02198 0.02191 2.10784 A22 2.13370 -0.00054 0.00000 -0.06037 -0.06046 2.07324 A23 2.12766 -0.00040 0.00000 -0.04742 -0.04751 2.08015 A24 2.02183 0.00094 0.00000 0.10780 0.10770 2.12953 D1 -3.13551 0.00013 0.00000 0.03059 0.03078 -3.10473 D2 0.01223 0.00017 0.00000 0.05245 0.05226 0.06449 D3 0.00649 0.00007 0.00000 0.00701 0.00720 0.01369 D4 -3.12896 0.00012 0.00000 0.02888 0.02869 -3.10027 D5 -0.83304 0.00051 0.00000 0.08379 0.08397 -0.74907 D6 1.21140 0.00040 0.00000 0.16380 0.16292 1.37432 D7 -2.95365 0.00046 0.00000 0.04956 0.04988 -2.90378 D8 2.31449 0.00056 0.00000 0.10504 0.10548 2.41996 D9 -1.92427 0.00045 0.00000 0.18504 0.18443 -1.73984 D10 0.19387 0.00051 0.00000 0.07081 0.07138 0.26525 D11 -1.01975 0.00016 0.00000 0.09208 0.09161 -0.92814 D12 -3.05223 -0.00015 0.00000 -0.00051 -0.00024 -3.05247 D13 1.10698 0.00021 0.00000 0.12536 0.12493 1.23191 D14 3.13674 0.00010 0.00000 0.06223 0.06175 -3.08470 D15 1.10425 -0.00021 0.00000 -0.03036 -0.03010 1.07415 D16 -1.01972 0.00015 0.00000 0.09552 0.09507 -0.92465 D17 1.10417 -0.00020 0.00000 -0.03440 -0.03422 1.06995 D18 -0.92831 -0.00051 0.00000 -0.12699 -0.12606 -1.05437 D19 -3.05228 -0.00015 0.00000 -0.00111 -0.00090 -3.05318 D20 0.19413 0.00051 0.00000 0.06858 0.06911 0.26324 D21 -2.95340 0.00046 0.00000 0.04752 0.04778 -2.90562 D22 2.31474 0.00056 0.00000 0.10536 0.10582 2.42056 D23 -0.83279 0.00051 0.00000 0.08431 0.08449 -0.74830 D24 -1.92403 0.00045 0.00000 0.18666 0.18608 -1.73795 D25 1.21163 0.00040 0.00000 0.16560 0.16475 1.37637 D26 0.01223 0.00018 0.00000 0.05327 0.05306 0.06529 D27 -3.12893 0.00012 0.00000 0.02841 0.02820 -3.10073 D28 -3.13552 0.00013 0.00000 0.03161 0.03182 -3.10370 D29 0.00650 0.00007 0.00000 0.00675 0.00696 0.01347 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.360038 0.001800 NO RMS Displacement 0.140582 0.001200 NO Predicted change in Energy=-4.052543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039240 0.383727 2.348096 2 1 0 1.620629 1.275612 2.472120 3 1 0 0.793869 -0.252072 3.171396 4 6 0 0.595180 0.082613 1.147346 5 1 0 -0.015440 -0.778714 0.986540 6 6 0 1.005278 0.982021 -0.041224 7 1 0 0.940192 2.023281 0.242176 8 1 0 2.012904 0.677416 -0.288563 9 6 0 0.164317 0.730461 -1.321733 10 1 0 0.182687 -0.321181 -1.572642 11 1 0 0.612551 1.350211 -2.085808 12 6 0 -1.295052 1.224432 -1.205240 13 1 0 -1.577438 1.892124 -0.420042 14 6 0 -2.172451 0.833999 -2.105210 15 1 0 -1.863906 0.136266 -2.858259 16 1 0 -3.174116 1.202852 -2.050840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071846 0.000000 3 H 1.068770 1.872521 0.000000 4 C 1.315165 2.056652 2.061133 0.000000 5 H 2.077848 3.017271 2.388709 1.067989 0.000000 6 C 2.463322 2.604179 3.447985 1.545902 2.279989 7 H 2.670739 2.448398 3.712003 2.168999 3.052620 8 H 2.825994 2.851857 3.784350 2.103702 2.803637 9 C 3.788583 4.100165 4.642188 2.588764 2.763701 10 H 4.074648 4.580122 4.783744 2.780563 2.607297 11 H 4.558032 4.668671 5.498943 3.472807 3.790252 12 C 4.333809 4.693270 5.069378 3.226668 3.233249 13 H 4.096932 4.355722 4.808232 3.232848 3.398777 14 C 5.509050 5.961076 6.149892 4.336298 4.100299 15 H 5.966207 6.469392 6.600857 4.700516 4.363083 16 H 6.146053 6.591815 6.718143 5.068621 4.809315 6 7 8 9 10 6 C 0.000000 7 H 1.081099 0.000000 8 H 1.081329 1.801041 0.000000 9 C 1.552483 2.172367 2.118379 0.000000 10 H 2.172610 3.060046 2.448622 1.081316 0.000000 11 H 2.114267 2.445380 2.375654 1.081117 1.800465 12 C 2.589443 2.780196 3.475931 1.545101 2.169705 13 H 2.764455 2.606568 3.792540 2.279521 3.053726 14 C 3.792085 4.075925 4.565296 2.466788 2.676704 15 H 4.108918 4.586556 4.682503 2.612980 2.459799 16 H 4.642699 4.781062 5.503351 3.449620 3.717455 11 12 13 14 15 11 H 0.000000 12 C 2.104797 0.000000 13 H 2.804371 1.068686 0.000000 14 C 2.832506 1.316136 2.076887 0.000000 15 H 2.864119 2.059169 3.018279 1.071968 0.000000 16 H 3.789694 2.060676 2.384109 1.068803 1.872480 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751585 -0.581850 -0.097858 2 1 0 -3.088034 -0.027584 -0.951348 3 1 0 -3.341901 -1.355218 0.344520 4 6 0 -1.563525 -0.314695 0.398933 5 1 0 -1.176896 -0.866467 1.227586 6 6 0 -0.746197 0.843651 -0.217525 7 1 0 -0.814176 0.812309 -1.296029 8 1 0 -1.173854 1.743313 0.203175 9 6 0 0.744201 0.844202 0.217121 10 1 0 0.812299 0.817701 1.295965 11 1 0 1.166265 1.745030 -0.206182 12 6 0 1.563565 -0.313151 -0.396487 13 1 0 1.177118 -0.868094 -1.224005 14 6 0 2.754027 -0.580983 0.096747 15 1 0 3.095869 -0.028307 0.949278 16 1 0 3.340396 -1.355723 -0.348549 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3660830 1.5980635 1.4742532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4381945018 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= 8.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000173 0.005379 -0.000159 Ang= 0.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722557. 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) = -231.678094536 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010214757 -0.007676720 -0.006052875 2 1 0.002719884 -0.001564801 0.009876409 3 1 0.004307455 0.004071379 0.008595278 4 6 0.009095423 0.023803779 -0.005196662 5 1 -0.001576548 -0.003412413 -0.005327389 6 6 -0.016142879 -0.031993340 -0.003260780 7 1 0.005603369 0.000072133 -0.000191500 8 1 0.006368023 0.009997452 0.000718386 9 6 -0.009832833 0.025809256 0.021582453 10 1 0.001752471 0.001676402 -0.004972646 11 1 0.003641562 -0.007609807 -0.008600339 12 6 0.012972052 -0.018414482 -0.011209719 13 1 0.003721177 0.003532299 0.003777336 14 6 0.001400979 0.005551637 0.013734820 15 1 -0.008407180 0.000449266 -0.005561807 16 1 -0.005408197 -0.004292038 -0.007910965 ------------------------------------------------------------------- Cartesian Forces: Max 0.031993340 RMS 0.010321795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020483001 RMS 0.006184003 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00237 0.00401 0.01223 0.01230 Eigenvalues --- 0.02667 0.02681 0.02683 0.02698 0.03993 Eigenvalues --- 0.04236 0.05445 0.05528 0.09157 0.09588 Eigenvalues --- 0.12762 0.13124 0.14997 0.15996 0.16000 Eigenvalues --- 0.16000 0.16072 0.16296 0.20349 0.22001 Eigenvalues --- 0.22223 0.23881 0.27863 0.28520 0.30424 Eigenvalues --- 0.36907 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37394 0.37473 Eigenvalues --- 0.53935 0.59396 RFO step: Lambda=-8.93554554D-04 EMin= 1.89052961D-03 Quartic linear search produced a step of -0.91869. Iteration 1 RMS(Cart)= 0.16418745 RMS(Int)= 0.00832121 Iteration 2 RMS(Cart)= 0.01274949 RMS(Int)= 0.00006620 Iteration 3 RMS(Cart)= 0.00007682 RMS(Int)= 0.00001150 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02550 0.00132 0.00696 -0.00081 0.00616 2.03165 R2 2.01968 0.00321 0.00812 -0.00004 0.00808 2.02776 R3 2.48530 0.00908 0.00117 -0.00101 0.00016 2.48546 R4 2.01821 0.00446 0.01582 -0.00127 0.01455 2.03276 R5 2.92133 -0.00855 -0.04701 -0.00079 -0.04780 2.87353 R6 2.04298 -0.00032 0.00935 -0.00087 0.00848 2.05146 R7 2.04342 0.00295 0.00830 0.00081 0.00911 2.05253 R8 2.93377 -0.00169 -0.02332 0.00443 -0.01889 2.91488 R9 2.04339 -0.00045 0.00896 -0.00086 0.00810 2.05149 R10 2.04301 0.00323 0.00868 0.00079 0.00947 2.05249 R11 2.91982 -0.00879 -0.04549 -0.00093 -0.04642 2.87340 R12 2.01952 0.00400 0.01454 -0.00120 0.01334 2.03286 R13 2.48714 0.00759 -0.00053 -0.00099 -0.00151 2.48562 R14 2.02573 0.00119 0.00671 -0.00076 0.00595 2.03168 R15 2.01974 0.00318 0.00809 -0.00007 0.00802 2.02777 A1 2.12987 -0.01356 -0.09926 0.00309 -0.09618 2.03369 A2 2.07066 0.00709 0.05805 -0.00157 0.05647 2.12713 A3 2.08241 0.00651 0.04143 -0.00148 0.03995 2.12236 A4 2.11200 -0.00565 -0.02422 -0.00022 -0.02445 2.08755 A5 2.07052 0.02048 0.10102 -0.00074 0.10027 2.17080 A6 2.10033 -0.01483 -0.07650 0.00099 -0.07551 2.02481 A7 1.92074 -0.00021 -0.00512 -0.00160 -0.00669 1.91405 A8 1.83296 0.00457 0.07404 0.00064 0.07465 1.90761 A9 1.97816 -0.00412 -0.01777 0.00066 -0.01710 1.96105 A10 1.96858 -0.00585 -0.09426 -0.00270 -0.09696 1.87162 A11 1.91736 0.00119 -0.01180 0.00032 -0.01147 1.90589 A12 1.84466 0.00440 0.05400 0.00277 0.05677 1.90143 A13 1.91748 0.00129 -0.01197 0.00031 -0.01166 1.90582 A14 1.83948 0.00514 0.05872 0.00317 0.06190 1.90137 A15 1.97974 -0.00468 -0.01911 0.00045 -0.01866 1.96108 A16 1.96761 -0.00597 -0.09339 -0.00247 -0.09586 1.87175 A17 1.92247 -0.00008 -0.00672 -0.00187 -0.00856 1.91391 A18 1.83549 0.00428 0.07172 0.00055 0.07225 1.90774 A19 2.09985 -0.01450 -0.07607 0.00102 -0.07506 2.02479 A20 2.07517 0.01941 0.09649 -0.00074 0.09575 2.17093 A21 2.10784 -0.00490 -0.02013 -0.00025 -0.02039 2.08745 A22 2.07324 0.00668 0.05554 -0.00154 0.05400 2.12723 A23 2.08015 0.00678 0.04365 -0.00152 0.04213 2.12227 A24 2.12953 -0.01343 -0.09895 0.00310 -0.09585 2.03368 D1 -3.10473 -0.00125 -0.02828 0.00540 -0.02288 -3.12761 D2 0.06449 -0.00139 -0.04801 0.00416 -0.04384 0.02065 D3 0.01369 0.00012 -0.00662 0.00697 0.00034 0.01403 D4 -3.10027 -0.00002 -0.02635 0.00573 -0.02061 -3.12089 D5 -0.74907 0.00157 -0.07714 0.14062 0.06348 -0.68558 D6 1.37432 -0.00281 -0.14967 0.13691 -0.01275 1.36157 D7 -2.90378 0.00315 -0.04582 0.14093 0.09511 -2.80867 D8 2.41996 0.00129 -0.09690 0.13940 0.04250 2.46246 D9 -1.73984 -0.00310 -0.16943 0.13570 -0.03373 -1.77357 D10 0.26525 0.00287 -0.06558 0.13972 0.07412 0.33937 D11 -0.92814 -0.00345 -0.08416 -0.06624 -0.15040 -1.07855 D12 -3.05247 -0.00007 0.00022 -0.06533 -0.06512 -3.11759 D13 1.23191 -0.00595 -0.11477 -0.06812 -0.18293 1.04898 D14 -3.08470 -0.00111 -0.05673 -0.06487 -0.12158 3.07690 D15 1.07415 0.00226 0.02765 -0.06397 -0.03630 1.03786 D16 -0.92465 -0.00362 -0.08734 -0.06676 -0.15411 -1.07876 D17 1.06995 0.00261 0.03144 -0.06347 -0.03202 1.03794 D18 -1.05437 0.00598 0.11581 -0.06257 0.05327 -1.00111 D19 -3.05318 0.00010 0.00082 -0.06536 -0.06454 -3.11772 D20 0.26324 0.00309 -0.06349 0.14039 0.07688 0.34011 D21 -2.90562 0.00337 -0.04389 0.14154 0.09764 -2.80799 D22 2.42056 0.00131 -0.09722 0.13969 0.04247 2.46303 D23 -0.74830 0.00160 -0.07762 0.14084 0.06323 -0.68507 D24 -1.73795 -0.00331 -0.17095 0.13604 -0.03491 -1.77286 D25 1.37637 -0.00303 -0.15135 0.13719 -0.01414 1.36223 D26 0.06529 -0.00143 -0.04875 0.00409 -0.04464 0.02064 D27 -3.10073 0.00001 -0.02591 0.00583 -0.02007 -3.12080 D28 -3.10370 -0.00129 -0.02923 0.00527 -0.02397 -3.12768 D29 0.01347 0.00014 -0.00640 0.00701 0.00060 0.01407 Item Value Threshold Converged? Maximum Force 0.020483 0.000450 NO RMS Force 0.006184 0.000300 NO Maximum Displacement 0.552489 0.001800 NO RMS Displacement 0.165903 0.001200 NO Predicted change in Energy=-6.897366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872014 0.400841 2.327465 2 1 0 1.490908 1.230797 2.617275 3 1 0 0.501505 -0.220342 3.120108 4 6 0 0.582375 0.156943 1.067898 5 1 0 -0.051133 -0.676309 0.819966 6 6 0 1.093076 0.978667 -0.105215 7 1 0 1.090709 2.031879 0.157915 8 1 0 2.121956 0.702007 -0.316376 9 6 0 0.247534 0.772064 -1.378650 10 1 0 0.303463 -0.269626 -1.679133 11 1 0 0.673487 1.362883 -2.184364 12 6 0 -1.206463 1.169328 -1.178376 13 1 0 -1.406828 1.823029 -0.347861 14 6 0 -2.197389 0.773445 -1.947434 15 1 0 -2.040727 0.110560 -2.779250 16 1 0 -3.206043 1.096883 -1.775856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075104 0.000000 3 H 1.073047 1.826901 0.000000 4 C 1.315251 2.092646 2.088170 0.000000 5 H 2.070025 3.040603 2.409143 1.075691 0.000000 6 C 2.510116 2.762932 3.491459 1.520605 2.214525 7 H 2.723061 2.617317 3.767526 2.145194 3.012706 8 H 2.939889 3.046990 3.909733 2.140939 2.813067 9 C 3.776648 4.209969 4.613913 2.544816 2.649698 10 H 4.101902 4.703235 4.803578 2.793909 2.556682 11 H 4.617525 4.872511 5.538376 3.469841 3.702618 12 C 4.147476 4.656883 4.829628 3.044767 2.955424 13 H 3.791188 4.188036 4.454650 2.955866 3.073828 14 C 5.275872 5.886364 5.826802 4.147214 3.790344 15 H 5.886158 6.545981 6.432330 4.656539 4.187123 16 H 5.826857 6.432642 6.281039 4.829340 4.453757 6 7 8 9 10 6 C 0.000000 7 H 1.085586 0.000000 8 H 1.086152 1.748423 0.000000 9 C 1.542487 2.158497 2.155643 0.000000 10 H 2.158458 3.048183 2.471455 1.085603 0.000000 11 H 2.155583 2.471416 2.454424 1.086130 1.748502 12 C 2.544781 2.794041 3.469843 1.520538 2.145046 13 H 2.649782 2.556779 3.702702 2.214490 3.012737 14 C 3.776645 4.102162 4.617597 2.510212 2.722911 15 H 4.210083 4.703647 4.872729 2.763224 2.617256 16 H 4.613831 4.803723 5.538374 3.491485 3.767404 11 12 13 14 15 11 H 0.000000 12 C 2.140956 0.000000 13 H 2.812862 1.075744 0.000000 14 C 2.940324 1.315335 2.070083 0.000000 15 H 3.047813 2.092793 3.040728 1.075117 0.000000 16 H 3.910037 2.088192 2.409072 1.073048 1.826907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.636974 -0.708666 -0.072436 2 1 0 -3.151108 -0.227884 -0.885064 3 1 0 -3.119659 -1.563275 0.361255 4 6 0 -1.476788 -0.274337 0.369394 5 1 0 -0.988175 -0.791114 1.176431 6 6 0 -0.749939 0.943061 -0.180036 7 1 0 -0.857768 0.976507 -1.259735 8 1 0 -1.208029 1.844208 0.217219 9 6 0 0.749892 0.943115 0.180204 10 1 0 0.857640 0.975978 1.259946 11 1 0 1.207747 1.844541 -0.216632 12 6 0 1.476933 -0.273907 -0.369620 13 1 0 0.988717 -0.790079 -1.177356 14 6 0 2.636908 -0.708773 0.072484 15 1 0 3.150812 -0.228738 0.885716 16 1 0 3.119633 -1.563101 -0.361719 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1049058 1.7375349 1.5359013 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 215.8690519441 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= 8.73D-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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000688 -0.000001 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000205 -0.006194 0.000165 Ang= -0.71 deg. Keep R1 ints in memory in canonical form, NReq=4722669. 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) = -231.687600450 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000664364 0.000258337 0.000680101 2 1 -0.000085714 -0.000093596 0.000421868 3 1 0.000143675 0.000213725 0.000499070 4 6 0.000513819 0.001313788 -0.001928785 5 1 0.000846400 -0.000881616 -0.000497518 6 6 -0.001204246 -0.000574098 0.000693002 7 1 0.000676229 -0.000233636 0.000361247 8 1 -0.000215214 -0.000396809 -0.000323674 9 6 -0.001140080 0.000016644 0.000970849 10 1 -0.000174158 0.000354575 -0.000714447 11 1 0.000111438 0.000377881 0.000372365 12 6 0.002170583 -0.000689419 -0.000053590 13 1 0.000466504 0.001141789 -0.000445623 14 6 -0.000666278 -0.000530638 0.000362068 15 1 -0.000427380 -0.000013531 -0.000043146 16 1 -0.000351213 -0.000263397 -0.000353789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170583 RMS 0.000701400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469897 RMS 0.000526077 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 DE= -1.05D-03 DEPred=-6.90D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 2.1142D+00 1.6457D+00 Trust test= 1.53D+00 RLast= 5.49D-01 DXMaxT set to 1.65D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.34632 0.00006 0.00237 0.00528 0.01254 Eigenvalues --- 0.01262 0.02681 0.02681 0.02693 0.02775 Eigenvalues --- 0.03968 0.04313 0.05316 0.05568 0.09159 Eigenvalues --- 0.09527 0.12744 0.13137 0.15842 0.16000 Eigenvalues --- 0.16000 0.16000 0.16073 0.18592 0.21959 Eigenvalues --- 0.22000 0.23305 0.27200 0.28519 0.30153 Eigenvalues --- 0.36472 0.37173 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37280 0.37457 Eigenvalues --- 0.53808 0.54190 RFO step: Lambda=-3.46355978D-01 EMin=-3.46324567D-01 I= 1 Eig= -3.46D-01 Dot1= 1.98D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.98D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.15D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.23247427 RMS(Int)= 0.01850105 Iteration 2 RMS(Cart)= 0.04086373 RMS(Int)= 0.00064927 Iteration 3 RMS(Cart)= 0.00087655 RMS(Int)= 0.00036187 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00036187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03165 -0.00001 0.00000 0.02891 0.02891 2.06057 R2 2.02776 0.00020 0.00000 0.01962 0.01962 2.04738 R3 2.48546 0.00147 0.00000 0.07364 0.07364 2.55911 R4 2.03276 0.00030 0.00000 0.06695 0.06695 2.09971 R5 2.87353 -0.00133 0.00000 -0.16387 -0.16387 2.70965 R6 2.05146 -0.00014 0.00000 0.03078 0.03078 2.08224 R7 2.05253 -0.00004 0.00000 0.01510 0.01510 2.06763 R8 2.91488 -0.00013 0.00000 -0.13084 -0.13084 2.78403 R9 2.05149 -0.00015 0.00000 0.02981 0.02981 2.08130 R10 2.05249 -0.00003 0.00000 0.01617 0.01617 2.06866 R11 2.87340 -0.00130 0.00000 -0.15751 -0.15751 2.71589 R12 2.03286 0.00026 0.00000 0.06237 0.06237 2.09523 R13 2.48562 0.00135 0.00000 0.06672 0.06672 2.55234 R14 2.03168 -0.00002 0.00000 0.02677 0.02677 2.05845 R15 2.02777 0.00019 0.00000 0.02046 0.02046 2.04823 A1 2.03369 -0.00065 0.00000 -0.18162 -0.18162 1.85207 A2 2.12713 0.00024 0.00000 0.09269 0.09269 2.21982 A3 2.12236 0.00041 0.00000 0.08893 0.08893 2.21129 A4 2.08755 -0.00011 0.00000 -0.00481 -0.00481 2.08274 A5 2.17080 0.00094 0.00000 0.18029 0.18029 2.35109 A6 2.02481 -0.00084 0.00000 -0.17552 -0.17552 1.84929 A7 1.91405 0.00017 0.00000 0.02605 0.02617 1.94021 A8 1.90761 0.00003 0.00000 0.05960 0.05937 1.96698 A9 1.96105 -0.00056 0.00000 -0.07895 -0.07821 1.88285 A10 1.87162 -0.00012 0.00000 -0.04301 -0.04366 1.82796 A11 1.90589 0.00027 0.00000 0.03133 0.03174 1.93763 A12 1.90143 0.00023 0.00000 0.00615 0.00721 1.90864 A13 1.90582 0.00027 0.00000 0.03047 0.03092 1.93674 A14 1.90137 0.00025 0.00000 0.00653 0.00755 1.90892 A15 1.96108 -0.00057 0.00000 -0.07760 -0.07686 1.88422 A16 1.87175 -0.00013 0.00000 -0.04392 -0.04456 1.82719 A17 1.91391 0.00018 0.00000 0.02739 0.02751 1.94141 A18 1.90774 0.00002 0.00000 0.05817 0.05795 1.96569 A19 2.02479 -0.00082 0.00000 -0.17440 -0.17440 1.85039 A20 2.17093 0.00092 0.00000 0.17336 0.17336 2.34429 A21 2.08745 -0.00010 0.00000 0.00100 0.00099 2.08845 A22 2.12723 0.00022 0.00000 0.08885 0.08885 2.21608 A23 2.12227 0.00042 0.00000 0.09223 0.09223 2.21450 A24 2.03368 -0.00065 0.00000 -0.18108 -0.18108 1.85260 D1 -3.12761 -0.00001 0.00000 -0.02010 -0.02019 3.13538 D2 0.02065 0.00009 0.00000 -0.01303 -0.01293 0.00771 D3 0.01403 -0.00009 0.00000 -0.02442 -0.02451 -0.01048 D4 -3.12089 0.00001 0.00000 -0.01735 -0.01726 -3.13815 D5 -0.68558 0.00066 0.00000 0.02358 0.02330 -0.66229 D6 1.36157 0.00063 0.00000 0.02138 0.02224 1.38380 D7 -2.80867 0.00058 0.00000 0.01851 0.01814 -2.79054 D8 2.46246 0.00076 0.00000 0.02989 0.02947 2.49193 D9 -1.77357 0.00072 0.00000 0.02768 0.02841 -1.74516 D10 0.33937 0.00067 0.00000 0.02482 0.02431 0.36368 D11 -1.07855 0.00020 0.00000 0.00442 0.00426 -1.07429 D12 -3.11759 0.00006 0.00000 0.03628 0.03618 -3.08142 D13 1.04898 0.00024 0.00000 0.00889 0.00841 1.05739 D14 3.07690 0.00017 0.00000 0.00197 0.00215 3.07905 D15 1.03786 0.00003 0.00000 0.03383 0.03406 1.07192 D16 -1.07876 0.00021 0.00000 0.00644 0.00630 -1.07246 D17 1.03794 0.00003 0.00000 0.03247 0.03271 1.07065 D18 -1.00111 -0.00011 0.00000 0.06433 0.06463 -0.93648 D19 -3.11772 0.00007 0.00000 0.03694 0.03686 -3.08086 D20 0.34011 0.00067 0.00000 0.02463 0.02416 0.36428 D21 -2.80799 0.00058 0.00000 0.01860 0.01827 -2.78971 D22 2.46303 0.00076 0.00000 0.03048 0.03004 2.49307 D23 -0.68507 0.00067 0.00000 0.02445 0.02415 -0.66092 D24 -1.77286 0.00072 0.00000 0.02712 0.02782 -1.74504 D25 1.36223 0.00063 0.00000 0.02109 0.02193 1.38416 D26 0.02064 0.00009 0.00000 -0.01302 -0.01293 0.00772 D27 -3.12080 0.00001 0.00000 -0.01792 -0.01783 -3.13863 D28 -3.12768 -0.00001 0.00000 -0.01982 -0.01991 3.13560 D29 0.01407 -0.00009 0.00000 -0.02473 -0.02482 -0.01075 Item Value Threshold Converged? Maximum Force 0.001470 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.776396 0.001800 NO RMS Displacement 0.260696 0.001200 NO Predicted change in Energy=-6.428867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641273 0.392195 2.248572 2 1 0 1.139854 1.164822 2.834615 3 1 0 0.181729 -0.278708 2.964479 4 6 0 0.597611 0.288883 0.899003 5 1 0 0.052833 -0.561411 0.435532 6 6 0 1.131596 1.054968 -0.189117 7 1 0 1.090379 2.134739 0.026581 8 1 0 2.190327 0.847888 -0.371754 9 6 0 0.354492 0.727408 -1.397121 10 1 0 0.448105 -0.340849 -1.648313 11 1 0 0.781322 1.253249 -2.257150 12 6 0 -1.015569 1.086761 -1.153604 13 1 0 -0.995977 1.824346 -0.326014 14 6 0 -2.196423 0.732199 -1.705056 15 1 0 -2.353172 0.027978 -2.521171 16 1 0 -3.179938 1.088579 -1.421369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090405 0.000000 3 H 1.083428 1.737426 0.000000 4 C 1.354222 2.192691 2.182042 0.000000 5 H 2.131370 3.149142 2.547961 1.111120 0.000000 6 C 2.573327 3.025739 3.553324 1.433887 2.041225 7 H 2.859265 2.971236 3.909171 2.100268 2.917699 8 H 3.077878 3.388915 4.053904 2.112831 2.684533 9 C 3.672286 4.326166 4.479472 2.350233 2.260679 10 H 3.969934 4.779352 4.620894 2.628256 2.132439 11 H 4.589396 5.105139 5.474652 3.305307 3.327796 12 C 3.847382 4.534075 4.500737 2.729863 2.526521 13 H 3.370480 3.871217 4.078868 2.529394 2.715104 14 C 4.878452 5.650356 5.336861 3.845033 3.363732 15 H 5.643562 6.494466 6.050796 4.524685 3.857244 16 H 5.343694 6.064637 5.692621 4.504833 4.076930 6 7 8 9 10 6 C 0.000000 7 H 1.101876 0.000000 8 H 1.094143 1.739121 0.000000 9 C 1.473248 2.132847 2.106224 0.000000 10 H 2.131834 3.057175 2.465367 1.101378 0.000000 11 H 2.106838 2.467381 2.388374 1.094689 1.738639 12 C 2.354053 2.631750 3.308492 1.437186 2.103604 13 H 2.266550 2.138585 3.332881 2.043113 2.919232 14 C 3.671235 3.970989 4.586355 2.569439 2.854502 15 H 4.317035 4.773628 5.092703 3.013990 2.957206 16 H 4.484295 4.628889 5.477168 3.552919 3.906081 11 12 13 14 15 11 H 0.000000 12 C 2.115266 0.000000 13 H 2.685932 1.108747 0.000000 14 C 3.072990 1.350641 2.129698 0.000000 15 H 3.375803 2.186422 3.144460 1.089284 0.000000 16 H 4.051818 2.180871 2.551635 1.083876 1.737234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.440019 -0.868817 -0.013511 2 1 0 -3.146511 -0.662644 -0.818089 3 1 0 -2.802359 -1.760612 0.483708 4 6 0 -1.330074 -0.160326 0.302681 5 1 0 -0.701736 -0.486493 1.159065 6 6 0 -0.702660 1.018207 -0.220237 7 1 0 -0.771855 1.051387 -1.319437 8 1 0 -1.187095 1.939470 0.117026 9 6 0 0.702994 1.015914 0.220887 10 1 0 0.771267 1.047051 1.319706 11 1 0 1.190103 1.937376 -0.113738 12 6 0 1.330963 -0.164379 -0.306433 13 1 0 0.705314 -0.487135 -1.163002 14 6 0 2.438350 -0.867728 0.014855 15 1 0 3.137112 -0.656304 0.823292 16 1 0 2.808442 -1.759316 -0.477985 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9814120 2.0262635 1.6907416 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 220.9237842521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000124 -0.006732 0.000042 Ang= 0.77 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=4723105. 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) = -231.648557916 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0015 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 0.005455712 0.009230030 -0.019836287 2 1 0.000957332 0.002442865 -0.019885795 3 1 -0.003748416 -0.007232344 -0.018804229 4 6 -0.028407074 -0.059911215 0.073760923 5 1 0.006493374 0.007640461 0.028446623 6 6 0.056947990 0.047807433 0.003327473 7 1 -0.000083421 -0.007879965 -0.004855583 8 1 -0.002880963 -0.002839927 0.004734817 9 6 0.025852221 -0.028085931 -0.062575610 10 1 0.001916159 0.008088729 0.003365617 11 1 -0.006124299 0.000850425 0.001798368 12 6 -0.086455656 0.032586161 0.010521565 13 1 -0.021662400 -0.010138802 -0.016672839 14 6 0.018972809 -0.003573867 -0.000315743 15 1 0.018635494 0.001535275 0.005380265 16 1 0.014131139 0.009480671 0.011610434 ------------------------------------------------------------------- Cartesian Forces: Max 0.086455656 RMS 0.026579031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065870713 RMS 0.020608750 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 4 7 6 ITU= 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00237 0.00350 0.01332 0.01336 Eigenvalues --- 0.02681 0.02681 0.02690 0.02713 0.04291 Eigenvalues --- 0.04641 0.05349 0.06067 0.08518 0.08954 Eigenvalues --- 0.12319 0.12815 0.14850 0.16000 0.16000 Eigenvalues --- 0.16000 0.16062 0.16894 0.21155 0.21751 Eigenvalues --- 0.22001 0.23558 0.28519 0.29751 0.35118 Eigenvalues --- 0.36909 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37260 0.37283 0.38112 Eigenvalues --- 0.53933 0.65580 RFO step: Lambda=-2.33707192D-03 EMin= 3.10039873D-05 Quartic linear search produced a step of -0.97269. Iteration 1 RMS(Cart)= 0.22159174 RMS(Int)= 0.03213946 Iteration 2 RMS(Cart)= 0.06110935 RMS(Int)= 0.00113400 Iteration 3 RMS(Cart)= 0.00157366 RMS(Int)= 0.00015947 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00015947 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06057 -0.00852 -0.02813 0.00004 -0.02808 2.03248 R2 2.04738 -0.00636 -0.01908 0.00033 -0.01875 2.02863 R3 2.55911 -0.05790 -0.07163 0.01183 -0.05980 2.49930 R4 2.09971 -0.02090 -0.06512 0.00236 -0.06276 2.03695 R5 2.70965 0.06587 0.15940 -0.01006 0.14934 2.85899 R6 2.08224 -0.00867 -0.02994 -0.00151 -0.03145 2.05079 R7 2.06763 -0.00304 -0.01469 -0.00015 -0.01484 2.05279 R8 2.78403 0.05438 0.12727 -0.00147 0.12580 2.90984 R9 2.08130 -0.00845 -0.02900 -0.00155 -0.03055 2.05076 R10 2.06866 -0.00339 -0.01573 -0.00012 -0.01586 2.05281 R11 2.71589 0.06300 0.15321 -0.00993 0.14328 2.85916 R12 2.09523 -0.01957 -0.06066 0.00215 -0.05851 2.03672 R13 2.55234 -0.05400 -0.06490 0.01128 -0.05362 2.49872 R14 2.05845 -0.00771 -0.02604 -0.00012 -0.02616 2.03229 R15 2.04823 -0.00667 -0.01990 0.00039 -0.01951 2.02872 A1 1.85207 0.02575 0.17666 0.00932 0.18598 2.03805 A2 2.21982 -0.01163 -0.09016 -0.00738 -0.09753 2.12228 A3 2.21129 -0.01412 -0.08650 -0.00196 -0.08846 2.12283 A4 2.08274 -0.00754 0.00468 0.00537 0.01005 2.09280 A5 2.35109 -0.03042 -0.17537 -0.00642 -0.18179 2.16930 A6 1.84929 0.03795 0.17073 0.00095 0.17168 2.02097 A7 1.94021 -0.00619 -0.02545 0.00359 -0.02216 1.91805 A8 1.96698 -0.01533 -0.05775 -0.01537 -0.07267 1.89432 A9 1.88285 0.03323 0.07607 -0.00532 0.07073 1.95358 A10 1.82796 0.00542 0.04247 0.01743 0.06001 1.88797 A11 1.93763 -0.01394 -0.03087 0.00964 -0.02145 1.91618 A12 1.90864 -0.00516 -0.00701 -0.00951 -0.01636 1.89228 A13 1.93674 -0.01356 -0.03007 0.00965 -0.02065 1.91609 A14 1.90892 -0.00499 -0.00734 -0.01013 -0.01732 1.89160 A15 1.88422 0.03246 0.07476 -0.00520 0.06954 1.95376 A16 1.82719 0.00538 0.04335 0.01730 0.06077 1.88795 A17 1.94141 -0.00617 -0.02676 0.00397 -0.02308 1.91834 A18 1.96569 -0.01505 -0.05637 -0.01514 -0.07106 1.89463 A19 1.85039 0.03723 0.16964 0.00100 0.17063 2.02102 A20 2.34429 -0.02936 -0.16863 -0.00588 -0.17451 2.16978 A21 2.08845 -0.00787 -0.00097 0.00478 0.00381 2.09226 A22 2.21608 -0.01119 -0.08642 -0.00719 -0.09361 2.12247 A23 2.21450 -0.01436 -0.08971 -0.00217 -0.09187 2.12262 A24 1.85260 0.02555 0.17613 0.00933 0.18547 2.03807 D1 3.13538 0.00057 0.01964 0.01109 0.03092 -3.11688 D2 0.00771 0.00089 0.01258 0.02232 0.03471 0.04242 D3 -0.01048 0.00029 0.02384 0.00378 0.02782 0.01734 D4 -3.13815 0.00061 0.01679 0.01502 0.03161 -3.10654 D5 -0.66229 0.00376 -0.02266 0.27004 0.24730 -0.41499 D6 1.38380 -0.00351 -0.02163 0.28448 0.26264 1.64644 D7 -2.79054 0.00303 -0.01764 0.25935 0.24159 -2.54895 D8 2.49193 0.00424 -0.02866 0.28019 0.25172 2.74365 D9 -1.74516 -0.00302 -0.02763 0.29463 0.26706 -1.47810 D10 0.36368 0.00352 -0.02364 0.26951 0.24601 0.60969 D11 -1.07429 -0.00046 -0.00414 -0.01267 -0.01669 -1.09098 D12 -3.08142 0.00363 -0.03519 -0.03316 -0.06826 3.13351 D13 1.05739 0.00474 -0.00818 -0.00515 -0.01292 1.04446 D14 3.07905 -0.00591 -0.00209 -0.01962 -0.02188 3.05717 D15 1.07192 -0.00182 -0.03313 -0.04011 -0.07344 0.99848 D16 -1.07246 -0.00071 -0.00613 -0.01209 -0.01811 -1.09057 D17 1.07065 -0.00153 -0.03182 -0.04063 -0.07264 0.99801 D18 -0.93648 0.00256 -0.06286 -0.06111 -0.12421 -1.06069 D19 -3.08086 0.00367 -0.03586 -0.03310 -0.06887 3.13345 D20 0.36428 0.00343 -0.02350 0.26962 0.24627 0.61054 D21 -2.78971 0.00295 -0.01777 0.25962 0.24172 -2.54800 D22 2.49307 0.00418 -0.02922 0.28065 0.25164 2.74471 D23 -0.66092 0.00370 -0.02349 0.27065 0.24709 -0.41383 D24 -1.74504 -0.00294 -0.02706 0.29531 0.26832 -1.47672 D25 1.38416 -0.00342 -0.02133 0.28531 0.26377 1.64792 D26 0.00772 0.00089 0.01257 0.02242 0.03479 0.04250 D27 -3.13863 0.00064 0.01734 0.01478 0.03192 -3.10671 D28 3.13560 0.00057 0.01937 0.01133 0.03090 -3.11669 D29 -0.01075 0.00031 0.02414 0.00369 0.02803 0.01728 Item Value Threshold Converged? Maximum Force 0.065871 0.000450 NO RMS Force 0.020609 0.000300 NO Maximum Displacement 0.545056 0.001800 NO RMS Displacement 0.218849 0.001200 NO Predicted change in Energy=-4.816725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688367 0.408592 2.262908 2 1 0 1.108058 1.344639 2.586122 3 1 0 0.322617 -0.247763 3.029613 4 6 0 0.618928 0.085699 0.982236 5 1 0 0.172094 -0.849842 0.687291 6 6 0 1.153849 0.943535 -0.143324 7 1 0 1.205070 1.979927 0.174470 8 1 0 2.160509 0.612110 -0.381687 9 6 0 0.290634 0.829749 -1.413345 10 1 0 0.309019 -0.191599 -1.779678 11 1 0 0.719506 1.471573 -2.177659 12 6 0 -1.137848 1.263106 -1.166719 13 1 0 -1.268082 2.074384 -0.469234 14 6 0 -2.192144 0.727063 -1.757909 15 1 0 -2.096502 -0.098037 -2.441019 16 1 0 -3.185632 1.089910 -1.573953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075543 0.000000 3 H 1.073504 1.830122 0.000000 4 C 1.322574 2.096815 2.095412 0.000000 5 H 2.081528 3.049153 2.423144 1.077910 0.000000 6 C 2.508543 2.759141 3.489651 1.512914 2.206800 7 H 2.664141 2.495810 3.727354 2.141063 3.055752 8 H 3.033563 3.232978 3.969156 2.124586 2.689575 9 C 3.721613 4.114491 4.571863 2.529861 2.692165 10 H 4.104465 4.696669 4.809638 2.793046 2.556945 11 H 4.566128 4.781286 5.498119 3.451912 3.727810 12 C 3.978391 4.374306 4.693068 3.015055 3.101266 13 H 3.750621 3.938752 4.490504 3.102006 3.458722 14 C 4.956383 5.490295 5.494969 3.977672 3.749034 15 H 5.489908 6.133731 5.983508 4.373327 3.936758 16 H 5.494867 5.983886 5.940539 4.692251 4.488896 6 7 8 9 10 6 C 0.000000 7 H 1.085231 0.000000 8 H 1.086289 1.758721 0.000000 9 C 1.539819 2.163391 2.146653 0.000000 10 H 2.163313 3.055672 2.455269 1.085214 0.000000 11 H 2.146159 2.454935 2.457780 1.086298 1.758701 12 C 2.530086 2.793185 3.452424 1.513005 2.141334 13 H 2.692729 2.557294 3.728424 2.206821 3.056009 14 C 3.721481 4.104244 4.566486 2.508677 2.664627 15 H 4.114493 4.696710 4.781976 2.759586 2.496529 16 H 4.571567 4.809093 5.498275 3.489686 3.727892 11 12 13 14 15 11 H 0.000000 12 C 2.124904 0.000000 13 H 2.689349 1.077784 0.000000 14 C 3.034500 1.322267 2.080829 0.000000 15 H 3.234645 2.096560 3.048545 1.075442 0.000000 16 H 3.969916 2.095056 2.422105 1.073553 1.830089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475423 -0.823430 -0.119333 2 1 0 -2.876350 -0.503701 -1.064756 3 1 0 -2.950034 -1.665770 0.347162 4 6 0 -1.442464 -0.213236 0.437321 5 1 0 -1.048286 -0.570730 1.374716 6 6 0 -0.756317 1.003274 -0.144241 7 1 0 -0.925947 1.046248 -1.215271 8 1 0 -1.191328 1.892214 0.303614 9 6 0 0.756199 1.003439 0.144440 10 1 0 0.925720 1.046646 1.215461 11 1 0 1.190308 1.892829 -0.303420 12 6 0 1.442937 -0.212751 -0.437330 13 1 0 1.049599 -0.569740 -1.375126 14 6 0 2.475217 -0.823525 0.119215 15 1 0 2.875726 -0.504973 1.065097 16 1 0 2.949702 -1.665652 -0.347906 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9598086 1.8950562 1.6329434 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 217.0251682189 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= 8.72D-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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000013 0.002434 -0.000007 Ang= 0.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000202 0.009556 -0.000068 Ang= -1.10 deg. Keep R1 ints in memory in canonical form, NReq=4722699. 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) = -231.689721018 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0019 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 -0.002171213 -0.002183881 -0.008502553 2 1 0.000161291 -0.000987215 0.000462082 3 1 -0.000079979 0.000733063 0.000174905 4 6 0.000677767 0.002328078 0.008989244 5 1 0.001772479 0.000521858 0.000664102 6 6 -0.000320123 -0.004004698 0.001372946 7 1 0.001316563 -0.000548343 -0.000209211 8 1 0.001031590 0.001568107 -0.000203140 9 6 -0.002371358 0.003448361 0.000544806 10 1 0.000399122 0.000916874 -0.001020816 11 1 0.000859061 -0.001143689 -0.001222535 12 6 -0.006964130 -0.003645780 -0.004183189 13 1 0.000128367 -0.000039829 -0.001884323 14 6 0.006161622 0.002973516 0.005353112 15 1 -0.000646785 0.000829613 -0.000179052 16 1 0.000045727 -0.000766034 -0.000156379 ------------------------------------------------------------------- Cartesian Forces: Max 0.008989244 RMS 0.002818249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008321313 RMS 0.001631422 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 6 8 DE= -2.12D-03 DEPred=-4.82D-03 R= 4.40D-01 Trust test= 4.40D-01 RLast= 9.68D-01 DXMaxT set to 1.65D+00 ITU= 0 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00119 0.00237 0.01260 0.01274 Eigenvalues --- 0.02675 0.02681 0.02682 0.02764 0.04039 Eigenvalues --- 0.04386 0.05349 0.06566 0.09075 0.09499 Eigenvalues --- 0.12680 0.12776 0.13208 0.15999 0.16000 Eigenvalues --- 0.16000 0.16049 0.16613 0.19759 0.21989 Eigenvalues --- 0.22001 0.23670 0.28519 0.28776 0.34688 Eigenvalues --- 0.36919 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37303 0.38200 Eigenvalues --- 0.53936 0.95324 RFO step: Lambda=-8.16813713D-04 EMin= 2.47006228D-04 Quartic linear search produced a step of 0.55086. Iteration 1 RMS(Cart)= 0.15582311 RMS(Int)= 0.02515027 Iteration 2 RMS(Cart)= 0.04953952 RMS(Int)= 0.00074182 Iteration 3 RMS(Cart)= 0.00105492 RMS(Int)= 0.00003547 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00003547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03248 -0.00066 0.00046 -0.00043 0.00003 2.03251 R2 2.02863 -0.00030 0.00048 -0.00075 -0.00027 2.02836 R3 2.49930 -0.00832 0.00762 -0.00851 -0.00089 2.49842 R4 2.03695 -0.00137 0.00231 -0.00034 0.00197 2.03892 R5 2.85899 0.00097 -0.00801 -0.00588 -0.01389 2.84511 R6 2.05079 -0.00052 -0.00037 -0.00055 -0.00092 2.04987 R7 2.05279 0.00052 0.00014 0.00139 0.00154 2.05433 R8 2.90984 0.00342 -0.00278 0.00281 0.00003 2.90986 R9 2.05076 -0.00051 -0.00040 -0.00055 -0.00095 2.04980 R10 2.05281 0.00052 0.00017 0.00139 0.00156 2.05437 R11 2.85916 0.00085 -0.00784 -0.00577 -0.01361 2.84555 R12 2.03672 -0.00126 0.00212 -0.00026 0.00187 2.03858 R13 2.49872 -0.00791 0.00722 -0.00792 -0.00070 2.49802 R14 2.03229 -0.00058 0.00034 -0.00035 -0.00001 2.03228 R15 2.02872 -0.00033 0.00052 -0.00074 -0.00022 2.02850 A1 2.03805 -0.00084 0.00240 -0.00340 -0.00101 2.03704 A2 2.12228 0.00049 -0.00267 0.00207 -0.00060 2.12168 A3 2.12283 0.00035 0.00026 0.00135 0.00160 2.12444 A4 2.09280 -0.00114 0.00289 -0.00186 0.00101 2.09381 A5 2.16930 0.00189 -0.00083 0.00666 0.00581 2.17511 A6 2.02097 -0.00075 -0.00212 -0.00461 -0.00674 2.01422 A7 1.91805 -0.00011 0.00221 0.00018 0.00241 1.92046 A8 1.89432 0.00035 -0.00732 0.00826 0.00081 1.89513 A9 1.95358 0.00054 -0.00412 -0.00214 -0.00632 1.94726 A10 1.88797 -0.00086 0.00901 -0.00540 0.00363 1.89161 A11 1.91618 -0.00047 0.00567 -0.00199 0.00369 1.91987 A12 1.89228 0.00051 -0.00504 0.00109 -0.00406 1.88822 A13 1.91609 -0.00044 0.00566 -0.00194 0.00374 1.91983 A14 1.89160 0.00061 -0.00538 0.00116 -0.00433 1.88727 A15 1.95376 0.00047 -0.00403 -0.00204 -0.00614 1.94761 A16 1.88795 -0.00088 0.00893 -0.00541 0.00355 1.89150 A17 1.91834 -0.00010 0.00244 0.00006 0.00252 1.92086 A18 1.89463 0.00032 -0.00722 0.00815 0.00081 1.89545 A19 2.02102 -0.00076 -0.00207 -0.00483 -0.00692 2.01410 A20 2.16978 0.00179 -0.00063 0.00654 0.00589 2.17567 A21 2.09226 -0.00103 0.00265 -0.00153 0.00110 2.09336 A22 2.12247 0.00049 -0.00262 0.00208 -0.00055 2.12192 A23 2.12262 0.00037 0.00019 0.00151 0.00170 2.12433 A24 2.03807 -0.00086 0.00242 -0.00358 -0.00116 2.03690 D1 -3.11688 -0.00045 0.00591 -0.00487 0.00104 -3.11584 D2 0.04242 -0.00058 0.01199 -0.01770 -0.00570 0.03672 D3 0.01734 -0.00025 0.00182 -0.00228 -0.00045 0.01689 D4 -3.10654 -0.00039 0.00790 -0.01510 -0.00720 -3.11374 D5 -0.41499 0.00093 0.14906 0.10851 0.25757 -0.15741 D6 1.64644 0.00004 0.15693 0.10695 0.26384 1.91028 D7 -2.54895 0.00123 0.14307 0.11239 0.25549 -2.29346 D8 2.74365 0.00080 0.15490 0.09614 0.25104 2.99470 D9 -1.47810 -0.00009 0.16276 0.09458 0.25731 -1.22079 D10 0.60969 0.00110 0.14891 0.10002 0.24896 0.85865 D11 -1.09098 -0.00056 -0.00685 -0.00379 -0.01067 -1.10166 D12 3.13351 0.00039 -0.01767 0.00314 -0.01453 3.11898 D13 1.04446 -0.00069 -0.00249 -0.00647 -0.00902 1.03544 D14 3.05717 -0.00047 -0.01087 -0.00116 -0.01203 3.04514 D15 0.99848 0.00048 -0.02169 0.00578 -0.01588 0.98260 D16 -1.09057 -0.00059 -0.00650 -0.00384 -0.01037 -1.10094 D17 0.99801 0.00054 -0.02200 0.00585 -0.01612 0.98188 D18 -1.06069 0.00149 -0.03282 0.01278 -0.01998 -1.08066 D19 3.13345 0.00041 -0.01763 0.00317 -0.01447 3.11899 D20 0.61054 0.00113 0.14897 0.09921 0.24821 0.85875 D21 -2.54800 0.00125 0.14322 0.11136 0.25461 -2.29339 D22 2.74471 0.00081 0.15516 0.09539 0.25055 2.99526 D23 -0.41383 0.00094 0.14941 0.10753 0.25695 -0.15688 D24 -1.47672 -0.00012 0.16313 0.09369 0.25679 -1.21994 D25 1.64792 0.00001 0.15738 0.10584 0.26318 1.91111 D26 0.04250 -0.00059 0.01204 -0.01780 -0.00575 0.03675 D27 -3.10671 -0.00039 0.00776 -0.01484 -0.00708 -3.11379 D28 -3.11669 -0.00046 0.00605 -0.00521 0.00085 -3.11584 D29 0.01728 -0.00025 0.00177 -0.00225 -0.00048 0.01681 Item Value Threshold Converged? Maximum Force 0.008321 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.746504 0.001800 NO RMS Displacement 0.202593 0.001200 NO Predicted change in Energy=-1.695993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484972 0.407913 2.161217 2 1 0 0.713025 1.407024 2.487712 3 1 0 0.105944 -0.267772 2.904113 4 6 0 0.654475 0.035013 0.904166 5 1 0 0.394921 -0.966986 0.599592 6 6 0 1.212329 0.916132 -0.181723 7 1 0 1.303194 1.935774 0.177083 8 1 0 2.203569 0.555822 -0.445186 9 6 0 0.335519 0.879222 -1.447002 10 1 0 0.323977 -0.123221 -1.861212 11 1 0 0.774379 1.548862 -2.182410 12 6 0 -1.070476 1.335751 -1.160305 13 1 0 -1.153845 2.263569 -0.616290 14 6 0 -2.161538 0.690760 -1.535771 15 1 0 -2.109204 -0.247604 -2.058548 16 1 0 -3.142798 1.072788 -1.327322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 H 1.073362 1.829447 0.000000 4 C 1.322106 2.096058 2.095794 0.000000 5 H 2.082578 3.049936 2.425537 1.078951 0.000000 6 C 2.505335 2.759740 3.485413 1.505565 2.196530 7 H 2.634509 2.442721 3.704823 2.135972 3.070747 8 H 3.125506 3.398258 4.036848 2.119359 2.584900 9 C 3.641938 3.987864 4.505607 2.518414 2.756911 10 H 4.060537 4.626678 4.772500 2.789549 2.602408 11 H 4.500291 4.672678 5.442397 3.439922 3.770015 12 C 3.783228 4.061279 4.524903 2.988213 3.247649 13 H 3.720717 3.722057 4.515307 3.247810 3.783323 14 C 4.555408 4.996455 5.076694 3.783283 3.720669 15 H 4.996586 5.601005 5.434638 4.061462 3.722078 16 H 5.076680 5.434480 5.500588 4.525019 4.515433 6 7 8 9 10 6 C 0.000000 7 H 1.084743 0.000000 8 H 1.087103 1.761295 0.000000 9 C 1.539834 2.165721 2.144256 0.000000 10 H 2.165666 3.058263 2.449305 1.084710 0.000000 11 H 2.143571 2.448786 2.458995 1.087125 1.761218 12 C 2.518909 2.789793 3.440792 1.505800 2.136439 13 H 2.757393 2.602678 3.770664 2.196521 3.070921 14 C 3.642419 4.060579 4.501304 2.505732 2.635577 15 H 3.988651 4.627056 4.674231 2.760506 2.444337 16 H 4.506004 4.772298 5.443258 3.485754 3.705942 11 12 13 14 15 11 H 0.000000 12 C 2.119812 0.000000 13 H 2.584876 1.078772 0.000000 14 C 3.126354 1.321895 2.081974 0.000000 15 H 3.399659 2.095903 3.049394 1.075435 0.000000 16 H 4.037585 2.095606 2.424759 1.073437 1.829328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271375 -0.935121 -0.166890 2 1 0 -2.532141 -0.761143 -1.195754 3 1 0 -2.732258 -1.778066 0.311793 4 6 0 -1.417434 -0.153920 0.472229 5 1 0 -1.156052 -0.366191 1.497293 6 6 0 -0.760274 1.062723 -0.123296 7 1 0 -0.963516 1.111351 -1.187719 8 1 0 -1.180350 1.948394 0.346721 9 6 0 0.759701 1.062912 0.123208 10 1 0 0.962886 1.112557 1.187560 11 1 0 1.178660 1.948854 -0.347347 12 6 0 1.417691 -0.153749 -0.471955 13 1 0 1.156639 -0.366250 -1.496866 14 6 0 2.271792 -0.934678 0.166847 15 1 0 2.532705 -0.761045 1.195602 16 1 0 2.732828 -1.777460 -0.312142 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0420221 2.1204004 1.7553185 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 218.7328189624 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= 8.64D-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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000104 0.007031 -0.000055 Ang= 0.81 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=4722877. 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) = -231.691055781 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 0.000029845 -0.002486010 -0.008124605 2 1 0.000544971 -0.001130036 0.000473920 3 1 -0.000478089 0.000642730 0.000032241 4 6 -0.001056510 0.000565798 0.010059963 5 1 0.001137192 0.001313722 0.001216796 6 6 0.001649686 -0.003778169 0.001226548 7 1 0.000951067 -0.000268238 -0.000405376 8 1 0.001085558 0.002226149 0.000339957 9 6 -0.001573884 0.003849992 -0.001278646 10 1 0.000532106 0.000576646 -0.000665001 11 1 0.000534084 -0.001850000 -0.001611003 12 6 -0.008958941 -0.002754195 -0.002754546 13 1 -0.000362284 -0.001031825 -0.001660619 14 6 0.006477103 0.003843036 0.003359788 15 1 -0.000568172 0.001039181 -0.000494335 16 1 0.000056268 -0.000758782 0.000284917 ------------------------------------------------------------------- Cartesian Forces: Max 0.010059963 RMS 0.002899940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008094601 RMS 0.001828409 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 8 9 DE= -1.33D-03 DEPred=-1.70D-03 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 2.7677D+00 2.6590D+00 Trust test= 7.87D-01 RLast= 8.86D-01 DXMaxT set to 2.66D+00 ITU= 1 0 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00188 0.00237 0.01264 0.01274 Eigenvalues --- 0.02652 0.02681 0.02682 0.02721 0.04078 Eigenvalues --- 0.04401 0.05370 0.05783 0.09009 0.09445 Eigenvalues --- 0.12349 0.12639 0.13116 0.16000 0.16000 Eigenvalues --- 0.16000 0.16047 0.16599 0.19579 0.21989 Eigenvalues --- 0.22001 0.23533 0.28518 0.28594 0.35383 Eigenvalues --- 0.36957 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37292 0.38423 Eigenvalues --- 0.53935 0.69328 RFO step: Lambda=-9.09560142D-04 EMin= 6.58050858D-04 Quartic linear search produced a step of 0.18450. Iteration 1 RMS(Cart)= 0.11274688 RMS(Int)= 0.00523813 Iteration 2 RMS(Cart)= 0.00788724 RMS(Int)= 0.00002272 Iteration 3 RMS(Cart)= 0.00003279 RMS(Int)= 0.00001596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 -0.00079 0.00001 -0.00081 -0.00081 2.03171 R2 2.02836 -0.00021 -0.00005 0.00052 0.00047 2.02883 R3 2.49842 -0.00809 -0.00016 -0.00315 -0.00332 2.49510 R4 2.03892 -0.00184 0.00036 0.00041 0.00077 2.03969 R5 2.84511 0.00321 -0.00256 -0.00531 -0.00787 2.83724 R6 2.04987 -0.00031 -0.00017 -0.00154 -0.00171 2.04816 R7 2.05433 0.00017 0.00028 -0.00074 -0.00046 2.05387 R8 2.90986 0.00609 0.00001 0.01288 0.01289 2.92275 R9 2.04980 -0.00028 -0.00018 -0.00159 -0.00177 2.04804 R10 2.05437 0.00017 0.00029 -0.00065 -0.00037 2.05400 R11 2.84555 0.00300 -0.00251 -0.00540 -0.00791 2.83764 R12 2.03858 -0.00170 0.00034 0.00033 0.00067 2.03925 R13 2.49802 -0.00783 -0.00013 -0.00316 -0.00329 2.49473 R14 2.03228 -0.00069 0.00000 -0.00073 -0.00074 2.03154 R15 2.02850 -0.00027 -0.00004 0.00045 0.00041 2.02891 A1 2.03704 -0.00068 -0.00019 -0.01706 -0.01725 2.01979 A2 2.12168 0.00045 -0.00011 0.00929 0.00918 2.13086 A3 2.12444 0.00024 0.00030 0.00779 0.00809 2.13252 A4 2.09381 -0.00125 0.00019 -0.00741 -0.00723 2.08658 A5 2.17511 0.00141 0.00107 0.01915 0.02022 2.19533 A6 2.01422 -0.00016 -0.00124 -0.01170 -0.01295 2.00127 A7 1.92046 -0.00044 0.00044 0.00168 0.00213 1.92260 A8 1.89513 -0.00015 0.00015 0.01254 0.01265 1.90778 A9 1.94726 0.00209 -0.00117 0.00055 -0.00065 1.94661 A10 1.89161 -0.00078 0.00067 -0.01868 -0.01800 1.87361 A11 1.91987 -0.00098 0.00068 -0.00368 -0.00299 1.91688 A12 1.88822 0.00021 -0.00075 0.00725 0.00645 1.89467 A13 1.91983 -0.00095 0.00069 -0.00346 -0.00277 1.91706 A14 1.88727 0.00034 -0.00080 0.00830 0.00746 1.89473 A15 1.94761 0.00198 -0.00113 0.00015 -0.00102 1.94660 A16 1.89150 -0.00081 0.00065 -0.01883 -0.01816 1.87334 A17 1.92086 -0.00043 0.00047 0.00167 0.00214 1.92300 A18 1.89545 -0.00019 0.00015 0.01185 0.01195 1.90740 A19 2.01410 -0.00014 -0.00128 -0.01168 -0.01297 2.00114 A20 2.17567 0.00128 0.00109 0.01852 0.01959 2.19527 A21 2.09336 -0.00114 0.00020 -0.00678 -0.00659 2.08677 A22 2.12192 0.00044 -0.00010 0.00881 0.00870 2.13063 A23 2.12433 0.00024 0.00031 0.00825 0.00856 2.13289 A24 2.03690 -0.00067 -0.00021 -0.01703 -0.01725 2.01966 D1 -3.11584 -0.00074 0.00019 -0.03017 -0.02997 3.13738 D2 0.03672 -0.00087 -0.00105 -0.03572 -0.03677 -0.00005 D3 0.01689 -0.00047 -0.00008 -0.02657 -0.02665 -0.00976 D4 -3.11374 -0.00060 -0.00133 -0.03212 -0.03345 3.13600 D5 -0.15741 0.00065 0.04752 0.03096 0.07848 -0.07893 D6 1.91028 -0.00065 0.04868 0.01679 0.06544 1.97572 D7 -2.29346 0.00078 0.04714 0.03409 0.08125 -2.21221 D8 2.99470 0.00053 0.04632 0.02563 0.07195 3.06665 D9 -1.22079 -0.00077 0.04747 0.01145 0.05890 -1.16189 D10 0.85865 0.00066 0.04593 0.02876 0.07471 0.93336 D11 -1.10166 -0.00060 -0.00197 0.12940 0.12742 -0.97424 D12 3.11898 0.00071 -0.00268 0.14918 0.14650 -3.01771 D13 1.03544 -0.00046 -0.00166 0.12920 0.12752 1.16296 D14 3.04514 -0.00079 -0.00222 0.12945 0.12723 -3.11081 D15 0.98260 0.00052 -0.00293 0.14923 0.14631 1.12891 D16 -1.10094 -0.00065 -0.00191 0.12926 0.12733 -0.97361 D17 0.98188 0.00060 -0.00297 0.14980 0.14683 1.12872 D18 -1.08066 0.00191 -0.00369 0.16958 0.16591 -0.91475 D19 3.11899 0.00074 -0.00267 0.14960 0.14693 -3.01727 D20 0.85875 0.00069 0.04579 0.02771 0.07353 0.93228 D21 -2.29339 0.00081 0.04697 0.03320 0.08018 -2.21321 D22 2.99526 0.00053 0.04623 0.02457 0.07081 3.06607 D23 -0.15688 0.00065 0.04741 0.03006 0.07746 -0.07942 D24 -1.21994 -0.00081 0.04738 0.00979 0.05715 -1.16279 D25 1.91111 -0.00069 0.04856 0.01527 0.06381 1.97491 D26 0.03675 -0.00087 -0.00106 -0.03568 -0.03674 0.00000 D27 -3.11379 -0.00060 -0.00131 -0.03224 -0.03356 3.13584 D28 -3.11584 -0.00074 0.00016 -0.02997 -0.02981 3.13753 D29 0.01681 -0.00047 -0.00009 -0.02654 -0.02662 -0.00982 Item Value Threshold Converged? Maximum Force 0.008095 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.393699 0.001800 NO RMS Displacement 0.114456 0.001200 NO Predicted change in Energy=-6.145303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427769 0.357374 2.134797 2 1 0 0.529877 1.367740 2.487847 3 1 0 0.070971 -0.354189 2.855223 4 6 0 0.717137 0.015785 0.892658 5 1 0 0.603258 -1.011868 0.582859 6 6 0 1.213388 0.942116 -0.179654 7 1 0 1.228783 1.962341 0.185878 8 1 0 2.234350 0.675806 -0.440384 9 6 0 0.341142 0.854449 -1.453874 10 1 0 0.300313 -0.171139 -1.801823 11 1 0 0.811994 1.443497 -2.236651 12 6 0 -1.046276 1.373949 -1.208834 13 1 0 -1.087473 2.367438 -0.789556 14 6 0 -2.168748 0.727755 -1.464360 15 1 0 -2.174891 -0.261494 -1.885158 16 1 0 -3.133150 1.153486 -1.260855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075132 0.000000 3 H 1.073611 1.819505 0.000000 4 C 1.320350 2.099399 2.099064 0.000000 5 H 2.077049 3.049082 2.424770 1.079358 0.000000 6 C 2.513125 2.786378 3.492277 1.501401 2.184430 7 H 2.648740 2.478121 3.719172 2.133167 3.065093 8 H 3.161754 3.458112 4.074570 2.124751 2.560416 9 C 3.623968 3.979479 4.483538 2.520107 2.774910 10 H 3.973984 4.563126 4.666282 2.732931 2.546627 11 H 4.520713 4.733520 5.450502 3.440921 3.744599 12 C 3.792901 4.018675 4.555355 3.061128 3.409288 13 H 3.858517 3.789009 4.694002 3.408333 4.020174 14 C 4.453427 4.828260 4.984550 3.793516 3.860234 15 H 4.828754 5.393825 5.246303 4.019573 3.791078 16 H 4.984415 5.245612 5.429694 4.555952 4.695613 6 7 8 9 10 6 C 0.000000 7 H 1.083840 0.000000 8 H 1.086860 1.748868 0.000000 9 C 1.546653 2.168898 2.154835 0.000000 10 H 2.168981 3.060188 2.512237 1.083774 0.000000 11 H 2.154934 2.512282 2.416407 1.086931 1.748697 12 C 2.520272 2.732640 3.440991 1.501616 2.133596 13 H 2.774434 2.545706 3.744068 2.184352 3.065128 14 C 3.624260 3.973752 4.520895 2.513107 2.649179 15 H 3.979680 4.562853 4.733635 2.785992 2.478253 16 H 4.483979 4.666235 5.450817 3.492475 3.719670 11 12 13 14 15 11 H 0.000000 12 C 2.124714 0.000000 13 H 2.560415 1.079126 0.000000 14 C 3.161256 1.320153 2.076794 0.000000 15 H 3.457169 2.099014 3.048623 1.075046 0.000000 16 H 4.074364 2.099132 2.424994 1.073654 1.819391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219671 -0.978904 -0.174220 2 1 0 -2.398183 -0.919824 -1.232782 3 1 0 -2.694165 -1.797312 0.333426 4 6 0 -1.460260 -0.103857 0.458955 5 1 0 -1.311853 -0.199855 1.523743 6 6 0 -0.754712 1.063073 -0.169285 7 1 0 -0.890494 1.046853 -1.244463 8 1 0 -1.191652 1.987713 0.198667 9 6 0 0.754493 1.063078 0.168997 10 1 0 0.890458 1.047918 1.244102 11 1 0 1.191688 1.987377 -0.199718 12 6 0 1.460028 -0.104330 -0.458880 13 1 0 1.310701 -0.201206 -1.523224 14 6 0 2.220087 -0.978419 0.174430 15 1 0 2.399164 -0.918149 1.232741 16 1 0 2.694540 -1.797362 -0.332481 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8454660 2.1515009 1.7663512 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 218.6245613285 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= 8.79D-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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000104 0.009274 0.000039 Ang= 1.06 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=4722959. 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) = -231.691344676 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.001041220 0.000034908 -0.004946261 2 1 -0.000071540 0.000161578 -0.001137884 3 1 0.000646335 -0.000828743 -0.000974691 4 6 -0.002384034 -0.003994848 0.008215877 5 1 -0.000403416 0.001319622 0.001272080 6 6 0.002576182 0.000918656 -0.000444443 7 1 -0.000046218 0.000955359 -0.000185413 8 1 0.000184643 -0.000311507 -0.000132303 9 6 0.001387677 0.000105590 -0.002426349 10 1 0.000376527 -0.000921325 -0.000059730 11 1 0.000098478 0.000353655 -0.000013994 12 6 -0.009026667 0.001374169 -0.000026754 13 1 -0.000916712 -0.001447887 -0.000298043 14 6 0.004604394 0.001126386 0.000818219 15 1 0.001041194 -0.000014235 0.000416189 16 1 0.000891937 0.001168622 -0.000076498 ------------------------------------------------------------------- Cartesian Forces: Max 0.009026667 RMS 0.002292581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007158439 RMS 0.001643982 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.89D-04 DEPred=-6.15D-04 R= 4.70D-01 Trust test= 4.70D-01 RLast= 5.02D-01 DXMaxT set to 2.66D+00 ITU= 0 1 0 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00213 0.00237 0.01262 0.01266 Eigenvalues --- 0.02678 0.02681 0.02681 0.02825 0.04047 Eigenvalues --- 0.04393 0.05252 0.05342 0.09024 0.09437 Eigenvalues --- 0.12655 0.13084 0.14307 0.16000 0.16000 Eigenvalues --- 0.16000 0.16063 0.16755 0.20736 0.21946 Eigenvalues --- 0.22000 0.23436 0.28515 0.29054 0.32223 Eigenvalues --- 0.36187 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37320 0.37600 Eigenvalues --- 0.48300 0.53937 RFO step: Lambda=-9.28911661D-04 EMin= 1.46354824D-03 Quartic linear search produced a step of -0.29332. Iteration 1 RMS(Cart)= 0.08481058 RMS(Int)= 0.00214617 Iteration 2 RMS(Cart)= 0.00550117 RMS(Int)= 0.00002729 Iteration 3 RMS(Cart)= 0.00001468 RMS(Int)= 0.00002649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03171 -0.00023 0.00024 -0.00223 -0.00199 2.02972 R2 2.02883 -0.00032 -0.00014 -0.00195 -0.00209 2.02674 R3 2.49510 -0.00716 0.00097 -0.02410 -0.02313 2.47197 R4 2.03969 -0.00158 -0.00023 -0.00801 -0.00824 2.03145 R5 2.83724 0.00416 0.00231 0.01381 0.01611 2.85335 R6 2.04816 0.00084 0.00050 0.00233 0.00283 2.05099 R7 2.05387 0.00028 0.00013 0.00092 0.00106 2.05492 R8 2.92275 0.00214 -0.00378 0.02112 0.01734 2.94010 R9 2.04804 0.00088 0.00052 0.00253 0.00305 2.05109 R10 2.05400 0.00024 0.00011 0.00075 0.00086 2.05486 R11 2.83764 0.00405 0.00232 0.01338 0.01570 2.85334 R12 2.03925 -0.00141 -0.00020 -0.00716 -0.00736 2.03189 R13 2.49473 -0.00690 0.00097 -0.02312 -0.02215 2.47257 R14 2.03154 -0.00016 0.00022 -0.00183 -0.00161 2.02993 R15 2.02891 -0.00035 -0.00012 -0.00213 -0.00225 2.02667 A1 2.01979 0.00159 0.00506 0.00721 0.01225 2.03204 A2 2.13086 -0.00054 -0.00269 -0.00169 -0.00440 2.12646 A3 2.13252 -0.00105 -0.00237 -0.00546 -0.00785 2.12467 A4 2.08658 0.00019 0.00212 0.00158 0.00366 2.09024 A5 2.19533 -0.00237 -0.00593 -0.00784 -0.01381 2.18152 A6 2.00127 0.00218 0.00380 0.00632 0.01007 2.01134 A7 1.92260 -0.00029 -0.00063 -0.00193 -0.00251 1.92008 A8 1.90778 -0.00046 -0.00371 0.01040 0.00669 1.91447 A9 1.94661 0.00171 0.00019 0.01198 0.01217 1.95878 A10 1.87361 0.00032 0.00528 -0.00877 -0.00354 1.87007 A11 1.91688 -0.00101 0.00088 -0.00983 -0.00896 1.90792 A12 1.89467 -0.00032 -0.00189 -0.00254 -0.00450 1.89016 A13 1.91706 -0.00100 0.00081 -0.01005 -0.00925 1.90781 A14 1.89473 -0.00035 -0.00219 -0.00199 -0.00426 1.89047 A15 1.94660 0.00172 0.00030 0.01206 0.01235 1.95895 A16 1.87334 0.00034 0.00533 -0.00844 -0.00316 1.87018 A17 1.92300 -0.00033 -0.00063 -0.00277 -0.00336 1.91965 A18 1.90740 -0.00043 -0.00351 0.01055 0.00704 1.91444 A19 2.00114 0.00218 0.00380 0.00655 0.01031 2.01145 A20 2.19527 -0.00237 -0.00575 -0.00813 -0.01392 2.18135 A21 2.08677 0.00019 0.00193 0.00164 0.00353 2.09031 A22 2.13063 -0.00050 -0.00255 -0.00136 -0.00393 2.12669 A23 2.13289 -0.00110 -0.00251 -0.00590 -0.00843 2.12446 A24 2.01966 0.00160 0.00506 0.00732 0.01236 2.03202 D1 3.13738 0.00038 0.00879 -0.01205 -0.00327 3.13411 D2 -0.00005 0.00033 0.01079 -0.03307 -0.02226 -0.02232 D3 -0.00976 0.00046 0.00782 -0.00060 0.00720 -0.00256 D4 3.13600 0.00040 0.00981 -0.02162 -0.01179 3.12420 D5 -0.07893 0.00009 -0.02302 0.09628 0.07327 -0.00566 D6 1.97572 0.00003 -0.01919 0.09069 0.07148 2.04721 D7 -2.21221 0.00041 -0.02383 0.10196 0.07816 -2.13406 D8 3.06665 0.00003 -0.02110 0.07616 0.05506 3.12170 D9 -1.16189 -0.00002 -0.01728 0.07058 0.05327 -1.10862 D10 0.93336 0.00035 -0.02191 0.08184 0.05994 0.99330 D11 -0.97424 -0.00035 -0.03737 -0.09072 -0.12807 -1.10231 D12 -3.01771 0.00000 -0.04297 -0.07377 -0.11676 -3.13447 D13 1.16296 -0.00031 -0.03740 -0.09306 -0.13047 1.03249 D14 -3.11081 -0.00044 -0.03732 -0.08955 -0.12681 3.04556 D15 1.12891 -0.00008 -0.04292 -0.07260 -0.11551 1.01339 D16 -0.97361 -0.00039 -0.03735 -0.09189 -0.12922 -1.10283 D17 1.12872 -0.00007 -0.04307 -0.07202 -0.11508 1.01363 D18 -0.91475 0.00028 -0.04866 -0.05507 -0.10378 -1.01853 D19 -3.01727 -0.00003 -0.04310 -0.07437 -0.11749 -3.13476 D20 0.93228 0.00036 -0.02157 0.08328 0.06173 0.99401 D21 -2.21321 0.00041 -0.02352 0.10296 0.07947 -2.13373 D22 3.06607 0.00003 -0.02077 0.07678 0.05601 3.12207 D23 -0.07942 0.00007 -0.02272 0.09646 0.07375 -0.00566 D24 -1.16279 -0.00001 -0.01676 0.07120 0.05439 -1.10840 D25 1.97491 0.00004 -0.01872 0.09087 0.07214 2.04705 D26 0.00000 0.00033 0.01078 -0.03268 -0.02189 -0.02189 D27 3.13584 0.00041 0.00984 -0.02106 -0.01120 3.12464 D28 3.13753 0.00038 0.00874 -0.01212 -0.00339 3.13414 D29 -0.00982 0.00047 0.00781 -0.00049 0.00730 -0.00251 Item Value Threshold Converged? Maximum Force 0.007158 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.220120 0.001800 NO RMS Displacement 0.083782 0.001200 NO Predicted change in Energy=-5.903142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379534 0.395944 2.099604 2 1 0 0.525491 1.409910 2.422427 3 1 0 -0.027847 -0.281747 2.824205 4 6 0 0.686893 0.006070 0.889362 5 1 0 0.533310 -1.018851 0.603755 6 6 0 1.243112 0.899730 -0.193170 7 1 0 1.345057 1.914274 0.178666 8 1 0 2.237111 0.559834 -0.474093 9 6 0 0.350678 0.905948 -1.467585 10 1 0 0.328148 -0.091556 -1.894840 11 1 0 0.811289 1.559980 -2.204125 12 6 0 -1.054979 1.375515 -1.178621 13 1 0 -1.130130 2.351550 -0.733842 14 6 0 -2.140348 0.684092 -1.415047 15 1 0 -2.104668 -0.291053 -1.864169 16 1 0 -3.114207 1.063407 -1.174414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074079 0.000000 3 H 1.072507 1.824640 0.000000 4 C 1.308112 2.084972 2.082620 0.000000 5 H 2.064668 3.034223 2.405954 1.074999 0.000000 6 C 2.501276 2.759822 3.480773 1.509929 2.195418 7 H 2.632027 2.441421 3.702195 2.139980 3.072923 8 H 3.178264 3.470173 4.088650 2.137484 2.560652 9 C 3.603578 3.926415 4.469157 2.545196 2.833489 10 H 4.024411 4.575166 4.736274 2.808917 2.673004 11 H 4.479227 4.637800 5.420352 3.464069 3.822543 12 C 3.710007 3.932763 4.452430 3.030851 3.381201 13 H 3.759242 3.686435 4.561686 3.381959 3.989462 14 C 4.334237 4.728607 4.833918 3.709894 3.758195 15 H 4.728078 5.309041 5.127779 3.932306 3.685006 16 H 4.834349 5.128814 5.227237 4.452583 4.560928 6 7 8 9 10 6 C 0.000000 7 H 1.085336 0.000000 8 H 1.087419 1.748245 0.000000 9 C 1.555831 2.171555 2.159966 0.000000 10 H 2.171517 3.058902 2.467178 1.085388 0.000000 11 H 2.160172 2.467413 2.454847 1.087387 1.748328 12 C 2.545331 2.809388 3.464037 1.509922 2.139698 13 H 2.834147 2.674029 3.823091 2.195663 3.072988 14 C 3.603788 4.025086 4.479172 2.501438 2.631598 15 H 3.926554 4.575723 4.637603 2.760220 2.441175 16 H 4.469436 4.737070 5.420390 3.480828 3.701724 11 12 13 14 15 11 H 0.000000 12 C 2.137438 0.000000 13 H 2.560747 1.075231 0.000000 14 C 3.178362 1.308430 2.065187 0.000000 15 H 3.470546 2.085490 3.034916 1.074193 0.000000 16 H 4.088570 2.082750 2.406237 1.072466 1.824689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158190 -0.988444 -0.196229 2 1 0 -2.342929 -0.875736 -1.248282 3 1 0 -2.598611 -1.844363 0.276744 4 6 0 -1.439174 -0.125661 0.474426 5 1 0 -1.281178 -0.267434 1.528257 6 6 0 -0.768796 1.090030 -0.119352 7 1 0 -0.966441 1.139670 -1.185386 8 1 0 -1.183502 1.991274 0.325910 9 6 0 0.768582 1.090031 0.119559 10 1 0 0.966118 1.138719 1.185710 11 1 0 1.183485 1.991507 -0.324970 12 6 0 1.439254 -0.125289 -0.474631 13 1 0 1.281959 -0.266437 -1.528887 14 6 0 2.158248 -0.988467 0.196160 15 1 0 2.342353 -0.876563 1.248526 16 1 0 2.599190 -1.843842 -0.277219 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6657786 2.2352235 1.8056178 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 219.2310210845 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= 8.65D-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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000212 -0.001480 0.000012 Ang= -0.17 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=4723097. 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) = -231.691326330 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -0.001090791 0.002764262 0.008914559 2 1 -0.000864065 0.000532809 0.000283164 3 1 0.000170197 -0.000144232 0.000933162 4 6 0.002114486 -0.001663858 -0.011095731 5 1 -0.000438276 -0.001240381 -0.000570158 6 6 -0.000151281 0.001636369 -0.000639837 7 1 -0.000603562 -0.000231600 0.000467224 8 1 -0.000589217 -0.000347474 0.000012154 9 6 0.000920416 -0.001534689 0.000061726 10 1 -0.000633445 -0.000009018 0.000423851 11 1 -0.000262069 0.000166602 0.000603556 12 6 0.009922209 0.004255879 0.002383493 13 1 0.000029536 0.000988761 0.000780790 14 6 -0.007315545 -0.004466406 -0.002716178 15 1 -0.000338334 -0.000706476 0.000608609 16 1 -0.000870258 -0.000000547 -0.000450384 ------------------------------------------------------------------- Cartesian Forces: Max 0.011095731 RMS 0.003020154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010731928 RMS 0.001885203 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 1.83D-05 DEPred=-5.90D-04 R=-3.11D-02 Trust test=-3.11D-02 RLast= 4.35D-01 DXMaxT set to 1.33D+00 ITU= -1 0 1 0 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00237 0.00314 0.01264 0.01298 Eigenvalues --- 0.02681 0.02681 0.02687 0.02800 0.03976 Eigenvalues --- 0.04414 0.05337 0.05426 0.09119 0.09499 Eigenvalues --- 0.12731 0.13167 0.13636 0.15999 0.16000 Eigenvalues --- 0.16000 0.16078 0.16617 0.19581 0.21954 Eigenvalues --- 0.22001 0.23557 0.28518 0.28832 0.31759 Eigenvalues --- 0.36602 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37270 0.37309 0.37580 Eigenvalues --- 0.53936 0.66208 RFO step: Lambda=-1.62102729D-04 EMin= 1.77245715D-03 Quartic linear search produced a step of -0.51030. Iteration 1 RMS(Cart)= 0.04960774 RMS(Int)= 0.00083921 Iteration 2 RMS(Cart)= 0.00176638 RMS(Int)= 0.00001020 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00001018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02972 0.00047 0.00102 -0.00019 0.00083 2.03055 R2 2.02674 0.00066 0.00106 0.00027 0.00134 2.02808 R3 2.47197 0.01073 0.01180 0.00328 0.01508 2.48705 R4 2.03145 0.00140 0.00420 -0.00134 0.00287 2.03432 R5 2.85335 -0.00121 -0.00822 0.00596 -0.00226 2.85109 R6 2.05099 -0.00011 -0.00144 0.00042 -0.00102 2.04997 R7 2.05492 -0.00043 -0.00054 -0.00047 -0.00101 2.05391 R8 2.94010 -0.00223 -0.00885 0.00066 -0.00819 2.93190 R9 2.05109 -0.00015 -0.00156 0.00045 -0.00110 2.04998 R10 2.05486 -0.00042 -0.00044 -0.00051 -0.00095 2.05392 R11 2.85334 -0.00119 -0.00801 0.00573 -0.00228 2.85106 R12 2.03189 0.00122 0.00376 -0.00127 0.00248 2.03437 R13 2.47257 0.01027 0.01130 0.00311 0.01441 2.48698 R14 2.02993 0.00038 0.00082 -0.00019 0.00063 2.03056 R15 2.02667 0.00069 0.00115 0.00026 0.00140 2.02807 A1 2.03204 -0.00064 -0.00625 0.00554 -0.00071 2.03133 A2 2.12646 0.00025 0.00225 -0.00264 -0.00039 2.12607 A3 2.12467 0.00039 0.00401 -0.00290 0.00111 2.12578 A4 2.09024 0.00023 -0.00187 0.00191 0.00002 2.09026 A5 2.18152 -0.00022 0.00705 -0.00847 -0.00144 2.18008 A6 2.01134 -0.00001 -0.00514 0.00666 0.00150 2.01284 A7 1.92008 0.00003 0.00128 -0.00187 -0.00061 1.91948 A8 1.91447 -0.00021 -0.00341 -0.00240 -0.00581 1.90866 A9 1.95878 -0.00043 -0.00621 0.00223 -0.00398 1.95480 A10 1.87007 0.00029 0.00180 0.00394 0.00575 1.87583 A11 1.90792 0.00043 0.00457 -0.00157 0.00300 1.91092 A12 1.89016 -0.00008 0.00230 -0.00021 0.00211 1.89227 A13 1.90781 0.00043 0.00472 -0.00165 0.00306 1.91088 A14 1.89047 -0.00009 0.00217 -0.00025 0.00195 1.89242 A15 1.95895 -0.00045 -0.00630 0.00217 -0.00414 1.95481 A16 1.87018 0.00028 0.00161 0.00406 0.00568 1.87586 A17 1.91965 0.00007 0.00171 -0.00199 -0.00029 1.91936 A18 1.91444 -0.00019 -0.00360 -0.00221 -0.00580 1.90864 A19 2.01145 0.00000 -0.00526 0.00676 0.00148 2.01293 A20 2.18135 -0.00019 0.00710 -0.00832 -0.00124 2.18011 A21 2.09031 0.00019 -0.00180 0.00166 -0.00017 2.09014 A22 2.12669 0.00020 0.00201 -0.00258 -0.00058 2.12612 A23 2.12446 0.00043 0.00430 -0.00306 0.00124 2.12570 A24 2.03202 -0.00063 -0.00631 0.00565 -0.00065 2.03137 D1 3.13411 0.00055 0.00167 0.01365 0.01533 -3.13375 D2 -0.02232 0.00089 0.01136 0.02269 0.03404 0.01173 D3 -0.00256 0.00024 -0.00367 0.01148 0.00782 0.00526 D4 3.12420 0.00058 0.00602 0.02052 0.02653 -3.13245 D5 -0.00566 -0.00023 -0.03739 -0.00147 -0.03887 -0.04452 D6 2.04721 0.00001 -0.03648 0.00079 -0.03569 2.01152 D7 -2.13406 -0.00051 -0.03988 0.00035 -0.03955 -2.17361 D8 3.12170 0.00010 -0.02810 0.00718 -0.02091 3.10080 D9 -1.10862 0.00034 -0.02718 0.00944 -0.01773 -1.12635 D10 0.99330 -0.00018 -0.03059 0.00899 -0.02159 0.97171 D11 -1.10231 0.00061 0.06535 0.01303 0.07838 -1.02393 D12 -3.13447 0.00010 0.05959 0.00922 0.06882 -3.06566 D13 1.03249 0.00069 0.06658 0.01079 0.07738 1.10987 D14 3.04556 0.00055 0.06471 0.01502 0.07972 3.12528 D15 1.01339 0.00004 0.05895 0.01122 0.07016 1.08355 D16 -1.10283 0.00064 0.06594 0.01278 0.07872 -1.02411 D17 1.01363 0.00002 0.05873 0.01129 0.07002 1.08365 D18 -1.01853 -0.00049 0.05296 0.00749 0.06046 -0.95807 D19 -3.13476 0.00011 0.05996 0.00906 0.06902 -3.06574 D20 0.99401 -0.00020 -0.03150 0.00924 -0.02226 0.97174 D21 -2.13373 -0.00052 -0.04056 0.00068 -0.03989 -2.17362 D22 3.12207 0.00009 -0.02858 0.00720 -0.02137 3.10070 D23 -0.00566 -0.00023 -0.03764 -0.00135 -0.03900 -0.04466 D24 -1.10840 0.00035 -0.02776 0.00964 -0.01809 -1.12649 D25 2.04705 0.00003 -0.03681 0.00109 -0.03572 2.01133 D26 -0.02189 0.00088 0.01117 0.02239 0.03355 0.01167 D27 3.12464 0.00057 0.00571 0.02049 0.02619 -3.13235 D28 3.13414 0.00054 0.00173 0.01345 0.01519 -3.13385 D29 -0.00251 0.00023 -0.00373 0.01154 0.00783 0.00531 Item Value Threshold Converged? Maximum Force 0.010732 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.143263 0.001800 NO RMS Displacement 0.050074 0.001200 NO Predicted change in Energy=-3.304746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408650 0.371832 2.120085 2 1 0 0.512466 1.390861 2.444729 3 1 0 0.047964 -0.327015 2.850365 4 6 0 0.705000 0.001122 0.892548 5 1 0 0.581646 -1.027654 0.600504 6 6 0 1.226555 0.919750 -0.184658 7 1 0 1.278166 1.936964 0.188696 8 1 0 2.235404 0.620155 -0.456281 9 6 0 0.343480 0.880577 -1.459721 10 1 0 0.305358 -0.133751 -1.842459 11 1 0 0.811483 1.499342 -2.220918 12 6 0 -1.053821 1.384394 -1.195246 13 1 0 -1.114916 2.373354 -0.774325 14 6 0 -2.156919 0.711216 -1.444258 15 1 0 -2.134351 -0.280460 -1.857390 16 1 0 -3.127721 1.122359 -1.243557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074518 0.000000 3 H 1.073214 1.825211 0.000000 4 C 1.316092 2.092297 2.091033 0.000000 5 H 2.073070 3.042230 2.416109 1.076516 0.000000 6 C 2.506197 2.765058 3.486382 1.508730 2.196535 7 H 2.633621 2.444220 3.704521 2.138085 3.073058 8 H 3.168021 3.460977 4.076264 2.131825 2.562613 9 C 3.616363 3.941279 4.485805 2.537185 2.818261 10 H 3.996003 4.554922 4.703849 2.767340 2.616002 11 H 4.503095 4.676478 5.443937 3.456830 3.794596 12 C 3.762383 3.962665 4.528776 3.060355 3.423075 13 H 3.834704 3.738445 4.667189 3.423162 4.041699 14 C 4.404756 4.765685 4.937937 3.762377 3.834639 15 H 4.765779 5.320449 5.189183 3.962747 3.738473 16 H 4.937945 5.189075 5.380135 4.528782 4.667174 6 7 8 9 10 6 C 0.000000 7 H 1.084796 0.000000 8 H 1.086883 1.751082 0.000000 9 C 1.551497 2.169533 2.157334 0.000000 10 H 2.169510 3.059381 2.492979 1.084805 0.000000 11 H 2.157445 2.493100 2.431968 1.086885 1.751110 12 C 2.537183 2.767452 3.456752 1.508717 2.137994 13 H 2.818360 2.616235 3.794668 2.196604 3.073054 14 C 3.616348 3.996099 4.502988 2.506176 2.633504 15 H 3.941348 4.555075 4.676427 2.765102 2.444161 16 H 4.485759 4.703910 5.443815 3.486319 3.704393 11 12 13 14 15 11 H 0.000000 12 C 2.131801 0.000000 13 H 2.562721 1.076544 0.000000 14 C 3.167926 1.316055 2.072989 0.000000 15 H 3.460894 2.092300 3.042204 1.074527 0.000000 16 H 4.076111 2.090947 2.415896 1.073208 1.825233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194177 -0.981763 -0.190026 2 1 0 -2.347893 -0.903424 -1.250603 3 1 0 -2.673096 -1.806775 0.301685 4 6 0 -1.456221 -0.114645 0.469995 5 1 0 -1.318397 -0.228845 1.531526 6 6 0 -0.761736 1.074269 -0.146803 7 1 0 -0.923593 1.082679 -1.219423 8 1 0 -1.188889 1.989391 0.254952 9 6 0 0.761734 1.074264 0.146768 10 1 0 0.923549 1.082538 1.219404 11 1 0 1.189033 1.989357 -0.254904 12 6 0 1.456208 -0.114673 -0.469967 13 1 0 1.318465 -0.228982 -1.531526 14 6 0 2.194151 -0.981757 0.190039 15 1 0 2.347968 -0.903407 1.250609 16 1 0 2.673091 -1.806701 -0.301754 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7643099 2.1799765 1.7808674 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 218.6910329431 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= 8.76D-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\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000126 0.000522 0.000031 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000086 0.002001 0.000020 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691659680 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 0.000096223 -0.000320858 -0.000713644 2 1 0.000121377 -0.000039194 0.000177377 3 1 -0.000226811 0.000113046 0.000051830 4 6 0.000398167 0.000535065 0.000428589 5 1 0.000055714 -0.000212291 0.000044642 6 6 -0.000690002 0.000045459 -0.000383416 7 1 0.000082884 0.000067615 0.000128765 8 1 0.000000065 -0.000087292 0.000046626 9 6 0.000125550 -0.000176297 0.000762671 10 1 -0.000062803 -0.000059834 -0.000139632 11 1 -0.000057113 0.000070633 0.000011203 12 6 -0.000097509 -0.000422360 -0.000604667 13 1 -0.000068231 0.000189369 -0.000030629 14 6 0.000552072 0.000444768 0.000212454 15 1 -0.000136270 0.000040185 -0.000159920 16 1 -0.000093314 -0.000188013 0.000167751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762671 RMS 0.000288761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519341 RMS 0.000143331 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 Update second derivatives using D2CorX and points 9 11 10 12 DE= -3.15D-04 DEPred=-3.30D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.2359D+00 6.0169D-01 Trust test= 9.53D-01 RLast= 2.01D-01 DXMaxT set to 1.33D+00 ITU= 1 -1 0 1 0 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00237 0.00292 0.01262 0.01319 Eigenvalues --- 0.02681 0.02681 0.02691 0.03184 0.04011 Eigenvalues --- 0.04507 0.05342 0.05518 0.09084 0.09465 Eigenvalues --- 0.12700 0.13139 0.14236 0.16000 0.16000 Eigenvalues --- 0.16000 0.16097 0.16507 0.19327 0.21962 Eigenvalues --- 0.22000 0.23416 0.28518 0.28831 0.31654 Eigenvalues --- 0.36658 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37251 0.37325 0.37634 Eigenvalues --- 0.53937 0.66114 RFO step: Lambda=-1.32182650D-05 EMin= 1.78531803D-03 Quartic linear search produced a step of -0.05185. Iteration 1 RMS(Cart)= 0.00842445 RMS(Int)= 0.00002795 Iteration 2 RMS(Cart)= 0.00005112 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 0.00003 0.00006 0.00004 0.00010 2.03065 R2 2.02808 0.00004 0.00004 0.00010 0.00014 2.02822 R3 2.48705 -0.00052 0.00042 -0.00108 -0.00066 2.48639 R4 2.03432 0.00018 0.00028 0.00026 0.00054 2.03486 R5 2.85109 -0.00021 -0.00072 -0.00016 -0.00088 2.85021 R6 2.04997 0.00011 -0.00009 0.00040 0.00031 2.05028 R7 2.05391 0.00001 0.00000 0.00004 0.00003 2.05394 R8 2.93190 -0.00027 -0.00047 -0.00024 -0.00072 2.93119 R9 2.04998 0.00011 -0.00010 0.00040 0.00030 2.05028 R10 2.05392 0.00001 0.00000 0.00002 0.00002 2.05394 R11 2.85106 -0.00020 -0.00070 -0.00015 -0.00084 2.85022 R12 2.03437 0.00017 0.00025 0.00024 0.00049 2.03486 R13 2.48698 -0.00046 0.00040 -0.00099 -0.00058 2.48640 R14 2.03056 0.00002 0.00005 0.00003 0.00008 2.03064 R15 2.02807 0.00004 0.00004 0.00011 0.00016 2.02822 A1 2.03133 -0.00018 -0.00060 -0.00069 -0.00129 2.03004 A2 2.12607 0.00009 0.00025 0.00047 0.00072 2.12678 A3 2.12578 0.00009 0.00035 0.00022 0.00057 2.12636 A4 2.09026 -0.00015 -0.00019 -0.00064 -0.00083 2.08943 A5 2.18008 0.00017 0.00079 0.00013 0.00092 2.18099 A6 2.01284 -0.00001 -0.00060 0.00052 -0.00008 2.01276 A7 1.91948 -0.00008 0.00016 0.00010 0.00026 1.91974 A8 1.90866 -0.00015 -0.00005 -0.00138 -0.00142 1.90723 A9 1.95480 0.00019 -0.00042 0.00106 0.00064 1.95544 A10 1.87583 0.00002 -0.00012 -0.00006 -0.00017 1.87565 A11 1.91092 0.00005 0.00031 0.00092 0.00123 1.91215 A12 1.89227 -0.00004 0.00012 -0.00071 -0.00058 1.89169 A13 1.91088 0.00005 0.00032 0.00095 0.00127 1.91214 A14 1.89242 -0.00005 0.00012 -0.00087 -0.00074 1.89168 A15 1.95481 0.00019 -0.00043 0.00108 0.00065 1.95546 A16 1.87586 0.00002 -0.00013 -0.00007 -0.00020 1.87566 A17 1.91936 -0.00007 0.00019 0.00019 0.00038 1.91974 A18 1.90864 -0.00014 -0.00006 -0.00135 -0.00141 1.90723 A19 2.01293 -0.00002 -0.00061 0.00046 -0.00015 2.01278 A20 2.18011 0.00016 0.00079 0.00011 0.00089 2.18100 A21 2.09014 -0.00014 -0.00017 -0.00056 -0.00073 2.08940 A22 2.12612 0.00008 0.00023 0.00043 0.00067 2.12678 A23 2.12570 0.00010 0.00037 0.00028 0.00066 2.12636 A24 2.03137 -0.00018 -0.00061 -0.00072 -0.00133 2.03004 D1 -3.13375 -0.00011 -0.00063 -0.00117 -0.00179 -3.13554 D2 0.01173 -0.00019 -0.00061 -0.00612 -0.00673 0.00500 D3 0.00526 -0.00015 -0.00078 -0.00260 -0.00338 0.00187 D4 -3.13245 -0.00023 -0.00076 -0.00756 -0.00832 -3.14078 D5 -0.04452 0.00013 -0.00178 0.01356 0.01178 -0.03275 D6 2.01152 0.00001 -0.00186 0.01272 0.01087 2.02239 D7 -2.17361 -0.00001 -0.00200 0.01159 0.00959 -2.16402 D8 3.10080 0.00006 -0.00177 0.00880 0.00703 3.10783 D9 -1.12635 -0.00006 -0.00184 0.00797 0.00613 -1.12022 D10 0.97171 -0.00008 -0.00199 0.00683 0.00484 0.97655 D11 -1.02393 0.00005 0.00258 0.00357 0.00614 -1.01779 D12 -3.06566 0.00003 0.00249 0.00362 0.00610 -3.05955 D13 1.10987 0.00012 0.00275 0.00520 0.00795 1.11782 D14 3.12528 -0.00001 0.00244 0.00208 0.00452 3.12979 D15 1.08355 -0.00003 0.00235 0.00213 0.00448 1.08803 D16 -1.02411 0.00006 0.00262 0.00371 0.00633 -1.01778 D17 1.08365 -0.00004 0.00234 0.00204 0.00437 1.08802 D18 -0.95807 -0.00006 0.00225 0.00209 0.00434 -0.95374 D19 -3.06574 0.00003 0.00251 0.00367 0.00619 -3.05955 D20 0.97174 -0.00009 -0.00205 0.00679 0.00474 0.97648 D21 -2.17362 -0.00002 -0.00205 0.01164 0.00959 -2.16403 D22 3.10070 0.00006 -0.00180 0.00886 0.00707 3.10777 D23 -0.04466 0.00013 -0.00180 0.01372 0.01192 -0.03275 D24 -1.12649 -0.00005 -0.00188 0.00809 0.00621 -1.12029 D25 2.01133 0.00002 -0.00189 0.01294 0.01105 2.02238 D26 0.01167 -0.00018 -0.00060 -0.00604 -0.00664 0.00502 D27 -3.13235 -0.00023 -0.00078 -0.00773 -0.00851 -3.14087 D28 -3.13385 -0.00011 -0.00061 -0.00098 -0.00159 -3.13545 D29 0.00531 -0.00016 -0.00078 -0.00268 -0.00346 0.00185 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.027339 0.001800 NO RMS Displacement 0.008445 0.001200 NO Predicted change in Energy=-7.577229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402505 0.369239 2.115961 2 1 0 0.498289 1.388731 2.441787 3 1 0 0.038487 -0.330612 2.843731 4 6 0 0.710036 -0.000152 0.891153 5 1 0 0.595512 -1.030424 0.599725 6 6 0 1.227083 0.921119 -0.185316 7 1 0 1.276555 1.938207 0.189149 8 1 0 2.236624 0.624144 -0.457317 9 6 0 0.344606 0.879535 -1.460257 10 1 0 0.304871 -0.135454 -1.841525 11 1 0 0.814010 1.496162 -2.222345 12 6 0 -1.051403 1.387328 -1.199123 13 1 0 -1.110685 2.380015 -0.786131 14 6 0 -2.155813 0.712773 -1.436701 15 1 0 -2.136580 -0.281869 -1.842923 16 1 0 -3.125653 1.124306 -1.231755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074571 0.000000 3 H 1.073289 1.824587 0.000000 4 C 1.315743 2.092439 2.091110 0.000000 5 H 2.072505 3.042196 2.415693 1.076803 0.000000 6 C 2.506068 2.766129 3.486362 1.508266 2.196290 7 H 2.634052 2.445812 3.705018 2.137987 3.073298 8 H 3.170288 3.465719 4.079251 2.130397 2.558942 9 C 3.612906 3.938127 4.481348 2.537029 2.820359 10 H 3.990731 4.550528 4.696879 2.765862 2.616323 11 H 4.501132 4.676039 5.440925 3.455956 3.794134 12 C 3.760337 3.956990 4.525908 3.065456 3.434197 13 H 3.841237 3.740440 4.673756 3.434167 4.057438 14 C 4.391401 4.748035 4.921961 3.760353 3.841296 15 H 4.748015 5.300205 5.167012 3.956988 3.740479 16 H 4.921912 5.166989 5.360797 4.525887 4.673783 6 7 8 9 10 6 C 0.000000 7 H 1.084960 0.000000 8 H 1.086900 1.751117 0.000000 9 C 1.551118 2.170220 2.156581 0.000000 10 H 2.170218 3.060698 2.494933 1.084963 0.000000 11 H 2.156569 2.494926 2.428903 1.086897 1.751118 12 C 2.537055 2.765891 3.455987 1.508272 2.137994 13 H 2.820375 2.616349 3.794164 2.196306 3.073311 14 C 3.612942 3.990767 4.501172 2.506084 2.634072 15 H 3.938155 4.550554 4.676074 2.766148 2.445837 16 H 4.481364 4.696897 5.440949 3.486377 3.705038 11 12 13 14 15 11 H 0.000000 12 C 2.130397 0.000000 13 H 2.558976 1.076803 0.000000 14 C 3.170296 1.315746 2.072493 0.000000 15 H 3.465737 2.092440 3.042186 1.074570 0.000000 16 H 4.079275 2.091114 2.415674 1.073290 1.824588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.187353 -0.985429 -0.191065 2 1 0 -2.335146 -0.914166 -1.253036 3 1 0 -2.663433 -1.811891 0.301132 4 6 0 -1.459215 -0.110588 0.468971 5 1 0 -1.329378 -0.218262 1.532481 6 6 0 -0.761042 1.074737 -0.149434 7 1 0 -0.920462 1.080763 -1.222602 8 1 0 -1.188663 1.991085 0.249062 9 6 0 0.761012 1.074741 0.149428 10 1 0 0.920425 1.080777 1.222599 11 1 0 1.188612 1.991094 -0.249072 12 6 0 1.459225 -0.110573 -0.468969 13 1 0 1.329358 -0.218304 -1.532469 14 6 0 2.187390 -0.985397 0.191066 15 1 0 2.335160 -0.914146 1.253040 16 1 0 2.663427 -1.811892 -0.301121 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7458838 2.1863575 1.7837705 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 218.7357615883 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000732 -0.000005 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=4722959. 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) = -231.691666412 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 -0.000039803 -0.000075760 -0.000132846 2 1 0.000013903 0.000000891 0.000025876 3 1 0.000061637 0.000007361 0.000030478 4 6 -0.000191916 0.000113983 0.000080074 5 1 0.000048153 -0.000018823 0.000022848 6 6 -0.000014898 -0.000071275 -0.000105828 7 1 -0.000017861 -0.000022956 -0.000007463 8 1 0.000046618 0.000032305 -0.000051790 9 6 0.000071687 0.000084563 0.000060398 10 1 -0.000005470 0.000020131 0.000023739 11 1 0.000070464 -0.000006440 -0.000033115 12 6 -0.000101142 -0.000179833 0.000129701 13 1 -0.000008750 0.000028049 -0.000051002 14 6 0.000093118 0.000083473 0.000107295 15 1 -0.000019516 -0.000001566 -0.000025908 16 1 -0.000006224 0.000005900 -0.000072456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191916 RMS 0.000069638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168458 RMS 0.000039803 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 11 10 12 13 DE= -6.73D-06 DEPred=-7.58D-06 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 2.2359D+00 1.1628D-01 Trust test= 8.88D-01 RLast= 3.88D-02 DXMaxT set to 1.33D+00 ITU= 1 1 -1 0 1 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00163 0.00237 0.00287 0.01262 0.01466 Eigenvalues --- 0.02681 0.02681 0.02690 0.03502 0.04005 Eigenvalues --- 0.04689 0.05340 0.05548 0.09093 0.09600 Eigenvalues --- 0.12705 0.13133 0.13759 0.16000 0.16000 Eigenvalues --- 0.16000 0.16078 0.16441 0.19273 0.21963 Eigenvalues --- 0.22000 0.22903 0.28519 0.28961 0.31683 Eigenvalues --- 0.36561 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37256 0.37381 0.37716 Eigenvalues --- 0.53939 0.64555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.46415400D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90147 0.09853 Iteration 1 RMS(Cart)= 0.00280784 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03065 0.00001 -0.00001 0.00005 0.00004 2.03069 R2 2.02822 -0.00001 -0.00001 0.00002 0.00001 2.02823 R3 2.48639 -0.00010 0.00007 -0.00036 -0.00029 2.48610 R4 2.03486 0.00001 -0.00005 0.00016 0.00010 2.03497 R5 2.85021 0.00004 0.00009 -0.00014 -0.00006 2.85015 R6 2.05028 -0.00002 -0.00003 0.00003 0.00000 2.05027 R7 2.05394 0.00005 0.00000 0.00012 0.00012 2.05406 R8 2.93119 -0.00017 0.00007 -0.00066 -0.00059 2.93060 R9 2.05028 -0.00003 -0.00003 0.00002 -0.00001 2.05027 R10 2.05394 0.00005 0.00000 0.00013 0.00012 2.05406 R11 2.85022 0.00003 0.00008 -0.00015 -0.00007 2.85015 R12 2.03486 0.00001 -0.00005 0.00014 0.00010 2.03496 R13 2.48640 -0.00010 0.00006 -0.00035 -0.00029 2.48611 R14 2.03064 0.00001 -0.00001 0.00005 0.00004 2.03068 R15 2.02822 -0.00001 -0.00002 0.00002 0.00001 2.02823 A1 2.03004 -0.00003 0.00013 -0.00050 -0.00037 2.02967 A2 2.12678 0.00001 -0.00007 0.00026 0.00019 2.12697 A3 2.12636 0.00002 -0.00006 0.00024 0.00019 2.12654 A4 2.08943 -0.00004 0.00008 -0.00038 -0.00030 2.08913 A5 2.18099 0.00005 -0.00009 0.00049 0.00040 2.18139 A6 2.01276 -0.00002 0.00001 -0.00010 -0.00010 2.01267 A7 1.91974 -0.00001 -0.00003 -0.00006 -0.00008 1.91965 A8 1.90723 0.00005 0.00014 0.00026 0.00040 1.90764 A9 1.95544 -0.00001 -0.00006 0.00008 0.00002 1.95546 A10 1.87565 0.00000 0.00002 -0.00011 -0.00009 1.87557 A11 1.91215 -0.00001 -0.00012 0.00001 -0.00011 1.91204 A12 1.89169 -0.00002 0.00006 -0.00020 -0.00015 1.89155 A13 1.91214 -0.00001 -0.00012 0.00002 -0.00010 1.91204 A14 1.89168 -0.00002 0.00007 -0.00022 -0.00014 1.89153 A15 1.95546 -0.00001 -0.00006 0.00006 -0.00001 1.95546 A16 1.87566 0.00000 0.00002 -0.00011 -0.00009 1.87556 A17 1.91974 0.00000 -0.00004 -0.00003 -0.00007 1.91966 A18 1.90723 0.00005 0.00014 0.00027 0.00041 1.90764 A19 2.01278 -0.00002 0.00002 -0.00013 -0.00012 2.01266 A20 2.18100 0.00005 -0.00009 0.00047 0.00038 2.18138 A21 2.08940 -0.00003 0.00007 -0.00034 -0.00027 2.08914 A22 2.12678 0.00001 -0.00007 0.00025 0.00019 2.12697 A23 2.12636 0.00002 -0.00006 0.00026 0.00020 2.12655 A24 2.03004 -0.00003 0.00013 -0.00050 -0.00037 2.02966 D1 -3.13554 -0.00004 0.00018 -0.00289 -0.00272 -3.13826 D2 0.00500 0.00001 0.00066 -0.00036 0.00030 0.00530 D3 0.00187 0.00003 0.00033 -0.00077 -0.00044 0.00144 D4 -3.14078 0.00008 0.00082 0.00176 0.00258 -3.13819 D5 -0.03275 -0.00003 -0.00116 0.00201 0.00085 -0.03189 D6 2.02239 -0.00001 -0.00107 0.00201 0.00094 2.02332 D7 -2.16402 -0.00002 -0.00094 0.00198 0.00104 -2.16298 D8 3.10783 0.00002 -0.00069 0.00445 0.00375 3.11158 D9 -1.12022 0.00004 -0.00060 0.00444 0.00384 -1.11639 D10 0.97655 0.00003 -0.00048 0.00442 0.00394 0.98049 D11 -1.01779 -0.00001 -0.00061 0.00310 0.00250 -1.01529 D12 -3.05955 0.00001 -0.00060 0.00335 0.00275 -3.05680 D13 1.11782 -0.00003 -0.00078 0.00311 0.00233 1.12015 D14 3.12979 0.00000 -0.00044 0.00311 0.00267 3.13246 D15 1.08803 0.00002 -0.00044 0.00336 0.00292 1.09095 D16 -1.01778 -0.00001 -0.00062 0.00312 0.00250 -1.01528 D17 1.08802 0.00002 -0.00043 0.00335 0.00292 1.09094 D18 -0.95374 0.00004 -0.00043 0.00359 0.00317 -0.95057 D19 -3.05955 0.00001 -0.00061 0.00336 0.00275 -3.05680 D20 0.97648 0.00004 -0.00047 0.00451 0.00404 0.98053 D21 -2.16403 -0.00002 -0.00094 0.00195 0.00101 -2.16303 D22 3.10777 0.00002 -0.00070 0.00455 0.00386 3.11163 D23 -0.03275 -0.00004 -0.00117 0.00200 0.00082 -0.03193 D24 -1.12029 0.00004 -0.00061 0.00456 0.00395 -1.11634 D25 2.02238 -0.00002 -0.00109 0.00200 0.00091 2.02329 D26 0.00502 0.00001 0.00065 -0.00037 0.00029 0.00531 D27 -3.14087 0.00009 0.00084 0.00192 0.00275 -3.13811 D28 -3.13545 -0.00005 0.00016 -0.00303 -0.00287 -3.13832 D29 0.00185 0.00003 0.00034 -0.00075 -0.00040 0.00144 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010777 0.001800 NO RMS Displacement 0.002807 0.001200 NO Predicted change in Energy=-8.785235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401499 0.367900 2.115575 2 1 0 0.494487 1.387562 2.441754 3 1 0 0.040649 -0.333149 2.843778 4 6 0 0.710732 -0.000572 0.891087 5 1 0 0.601215 -1.031685 0.600512 6 6 0 1.226609 0.921525 -0.185195 7 1 0 1.274507 1.938621 0.189445 8 1 0 2.236670 0.626299 -0.457420 9 6 0 0.344455 0.878993 -1.459950 10 1 0 0.304090 -0.136473 -1.839860 11 1 0 0.814693 1.494180 -2.222780 12 6 0 -1.051249 1.387917 -1.199594 13 1 0 -1.110001 2.382667 -0.791384 14 6 0 -2.156137 0.713802 -1.435331 15 1 0 -2.138012 -0.281834 -1.839223 16 1 0 -3.125762 1.127295 -1.233302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074593 0.000000 3 H 1.073295 1.824401 0.000000 4 C 1.315587 2.092426 2.091081 0.000000 5 H 2.072231 3.042092 2.415457 1.076858 0.000000 6 C 2.506163 2.766597 3.486458 1.508236 2.196243 7 H 2.634253 2.446425 3.705244 2.137900 3.073275 8 H 3.170951 3.466978 4.079333 2.130710 2.557899 9 C 3.612319 3.937568 4.481480 2.536763 2.821723 10 H 3.988653 4.548753 4.695162 2.764399 2.616315 11 H 4.501173 4.676727 5.441350 3.455613 3.794278 12 C 3.760486 3.955846 4.528042 3.066501 3.438821 13 H 3.846340 3.744035 4.681245 3.438838 4.064903 14 C 4.389771 4.744634 4.922677 3.760518 3.846345 15 H 4.744650 5.295630 5.165239 3.955888 3.744055 16 H 4.922726 5.165266 5.364852 4.528112 4.681284 6 7 8 9 10 6 C 0.000000 7 H 1.084958 0.000000 8 H 1.086963 1.751109 0.000000 9 C 1.550807 2.169864 2.156246 0.000000 10 H 2.169865 3.060360 2.495562 1.084958 0.000000 11 H 2.156237 2.495553 2.427289 1.086963 1.751106 12 C 2.536762 2.764388 3.455618 1.508237 2.137907 13 H 2.821727 2.616310 3.794281 2.196237 3.073275 14 C 3.612334 3.988658 4.501191 2.506164 2.634260 15 H 3.937582 4.548758 4.676744 2.766589 2.446424 16 H 4.481517 4.695191 5.441384 3.486463 3.705253 11 12 13 14 15 11 H 0.000000 12 C 2.130714 0.000000 13 H 2.557880 1.076854 0.000000 14 C 3.170946 1.315591 2.072240 0.000000 15 H 3.466960 2.092426 3.042094 1.074592 0.000000 16 H 4.079320 2.091091 2.415480 1.073295 1.824399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186521 -0.986106 -0.191344 2 1 0 -2.332132 -0.917268 -1.253798 3 1 0 -2.665368 -1.810467 0.301704 4 6 0 -1.459979 -0.109911 0.468343 5 1 0 -1.334691 -0.214175 1.532793 6 6 0 -0.760675 1.074511 -0.150441 7 1 0 -0.918509 1.079171 -1.223848 8 1 0 -1.188435 1.991708 0.246118 9 6 0 0.760664 1.074509 0.150439 10 1 0 0.918501 1.079185 1.223844 11 1 0 1.188416 1.991705 -0.246130 12 6 0 1.459960 -0.109920 -0.468343 13 1 0 1.334692 -0.214163 -1.532794 14 6 0 2.186537 -0.986091 0.191348 15 1 0 2.332165 -0.917224 1.253797 16 1 0 2.665443 -1.810421 -0.301696 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446953 2.1866435 1.7839196 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 218.7401334363 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hjw13\Lab Reports\Year 3\Computational\TransitionStates\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000265 0.000001 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666761 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 0.000042584 0.000032412 0.000122482 2 1 -0.000049527 0.000013984 -0.000025536 3 1 -0.000015353 -0.000000745 -0.000017380 4 6 0.000109355 -0.000103205 -0.000026399 5 1 -0.000057999 0.000032902 -0.000025582 6 6 0.000000056 0.000011960 -0.000028111 7 1 -0.000008175 -0.000010530 -0.000002907 8 1 0.000004140 -0.000006271 0.000030454 9 6 0.000031369 -0.000006479 0.000011456 10 1 -0.000003662 0.000007721 0.000011016 11 1 -0.000029714 0.000001728 -0.000014302 12 6 0.000023943 0.000128981 -0.000078333 13 1 0.000013649 -0.000041148 0.000058882 14 6 -0.000084937 -0.000037293 -0.000092000 15 1 0.000012278 -0.000023439 0.000053066 16 1 0.000011993 -0.000000577 0.000023196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128981 RMS 0.000046685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092083 RMS 0.000025713 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 11 10 12 13 14 DE= -3.49D-07 DEPred=-8.79D-07 R= 3.98D-01 Trust test= 3.98D-01 RLast= 1.40D-02 DXMaxT set to 1.33D+00 ITU= 0 1 1 -1 0 1 0 0 1 0 1 1 1 0 Eigenvalues --- 0.00156 0.00237 0.00275 0.01262 0.01743 Eigenvalues --- 0.02681 0.02681 0.03413 0.03753 0.04005 Eigenvalues --- 0.04695 0.05340 0.05551 0.09093 0.09763 Eigenvalues --- 0.12705 0.13269 0.13962 0.16000 0.16000 Eigenvalues --- 0.16000 0.16085 0.16457 0.19510 0.21964 Eigenvalues --- 0.22000 0.22320 0.28516 0.28637 0.31765 Eigenvalues --- 0.36552 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37262 0.37369 0.37678 Eigenvalues --- 0.53939 0.65693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.26595599D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60407 0.36163 0.03430 Iteration 1 RMS(Cart)= 0.00041726 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 -0.00002 0.00002 0.00000 2.03069 R2 2.02823 -0.00001 -0.00001 -0.00001 -0.00002 2.02822 R3 2.48610 0.00009 0.00014 -0.00004 0.00010 2.48620 R4 2.03497 -0.00002 -0.00006 0.00001 -0.00005 2.03492 R5 2.85015 0.00002 0.00005 0.00004 0.00010 2.85025 R6 2.05027 -0.00001 -0.00001 -0.00003 -0.00003 2.05024 R7 2.05406 0.00000 -0.00005 0.00005 0.00000 2.05406 R8 2.93060 0.00004 0.00026 -0.00023 0.00002 2.93062 R9 2.05027 -0.00001 -0.00001 -0.00003 -0.00003 2.05024 R10 2.05406 0.00000 -0.00005 0.00005 0.00000 2.05406 R11 2.85015 0.00002 0.00006 0.00004 0.00009 2.85025 R12 2.03496 -0.00002 -0.00006 0.00001 -0.00004 2.03492 R13 2.48611 0.00009 0.00014 -0.00004 0.00009 2.48620 R14 2.03068 0.00000 -0.00002 0.00002 0.00000 2.03069 R15 2.02823 -0.00001 -0.00001 -0.00001 -0.00002 2.02822 A1 2.02967 0.00001 0.00019 -0.00010 0.00009 2.02976 A2 2.12697 -0.00001 -0.00010 0.00005 -0.00005 2.12693 A3 2.12654 -0.00001 -0.00009 0.00005 -0.00004 2.12650 A4 2.08913 0.00002 0.00015 -0.00006 0.00009 2.08922 A5 2.18139 -0.00002 -0.00019 0.00009 -0.00009 2.18129 A6 2.01267 0.00000 0.00004 -0.00004 0.00000 2.01267 A7 1.91965 -0.00001 0.00002 -0.00011 -0.00009 1.91957 A8 1.90764 -0.00003 -0.00011 0.00006 -0.00005 1.90759 A9 1.95546 0.00002 -0.00003 0.00008 0.00005 1.95551 A10 1.87557 0.00000 0.00004 -0.00004 0.00001 1.87557 A11 1.91204 -0.00001 0.00000 -0.00009 -0.00009 1.91195 A12 1.89155 0.00002 0.00008 0.00010 0.00017 1.89172 A13 1.91204 -0.00001 0.00000 -0.00009 -0.00009 1.91195 A14 1.89153 0.00002 0.00008 0.00011 0.00019 1.89172 A15 1.95546 0.00003 -0.00002 0.00007 0.00005 1.95551 A16 1.87556 0.00000 0.00004 -0.00004 0.00001 1.87557 A17 1.91966 -0.00001 0.00002 -0.00011 -0.00009 1.91957 A18 1.90764 -0.00003 -0.00012 0.00006 -0.00005 1.90759 A19 2.01266 0.00000 0.00005 -0.00004 0.00001 2.01267 A20 2.18138 -0.00002 -0.00018 0.00009 -0.00009 2.18129 A21 2.08914 0.00002 0.00013 -0.00005 0.00008 2.08922 A22 2.12697 -0.00001 -0.00010 0.00005 -0.00004 2.12692 A23 2.12655 -0.00001 -0.00010 0.00005 -0.00005 2.12650 A24 2.02966 0.00002 0.00019 -0.00010 0.00009 2.02976 D1 -3.13826 0.00007 0.00114 0.00063 0.00176 -3.13649 D2 0.00530 0.00003 0.00011 0.00036 0.00047 0.00577 D3 0.00144 0.00000 0.00029 0.00025 0.00054 0.00198 D4 -3.13819 -0.00003 -0.00074 -0.00002 -0.00075 -3.13894 D5 -0.03189 0.00002 -0.00074 0.00069 -0.00005 -0.03194 D6 2.02332 0.00000 -0.00074 0.00062 -0.00012 2.02320 D7 -2.16298 0.00002 -0.00074 0.00084 0.00010 -2.16289 D8 3.11158 -0.00001 -0.00173 0.00044 -0.00129 3.11030 D9 -1.11639 -0.00003 -0.00173 0.00037 -0.00136 -1.11775 D10 0.98049 -0.00001 -0.00173 0.00058 -0.00114 0.97935 D11 -1.01529 0.00001 -0.00120 0.00141 0.00021 -1.01508 D12 -3.05680 0.00000 -0.00130 0.00145 0.00015 -3.05665 D13 1.12015 0.00000 -0.00120 0.00126 0.00006 1.12021 D14 3.13246 0.00001 -0.00121 0.00157 0.00036 3.13282 D15 1.09095 0.00000 -0.00131 0.00160 0.00029 1.09124 D16 -1.01528 0.00000 -0.00121 0.00141 0.00020 -1.01508 D17 1.09094 0.00000 -0.00130 0.00161 0.00030 1.09124 D18 -0.95057 -0.00001 -0.00140 0.00164 0.00024 -0.95033 D19 -3.05680 0.00000 -0.00130 0.00145 0.00015 -3.05665 D20 0.98053 -0.00001 -0.00176 0.00057 -0.00119 0.97933 D21 -2.16303 0.00003 -0.00073 0.00086 0.00013 -2.16289 D22 3.11163 -0.00002 -0.00177 0.00043 -0.00134 3.11028 D23 -0.03193 0.00002 -0.00073 0.00071 -0.00002 -0.03195 D24 -1.11634 -0.00003 -0.00178 0.00035 -0.00142 -1.11776 D25 2.02329 0.00000 -0.00074 0.00064 -0.00010 2.02319 D26 0.00531 0.00003 0.00011 0.00034 0.00046 0.00577 D27 -3.13811 -0.00004 -0.00080 -0.00004 -0.00084 -3.13895 D28 -3.13832 0.00007 0.00119 0.00064 0.00183 -3.13649 D29 0.00144 0.00000 0.00028 0.00026 0.00054 0.00199 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-2.692299D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3156 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5082 -DE/DX = 0.0 ! ! R6 R(6,7) 1.085 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.085 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5082 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3156 -DE/DX = 0.0001 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2914 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8666 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8419 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6981 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9844 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3175 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9881 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2995 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0396 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.462 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5519 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3776 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5521 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3769 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0394 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4618 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9886 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2997 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3171 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.984 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8662 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8425 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2912 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8089 -DE/DX = 0.0001 ! ! D2 D(2,1,4,6) 0.3035 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0825 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8052 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -1.8273 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 115.9279 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -123.9298 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 178.2807 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -63.9642 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.1781 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.172 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -175.142 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.18 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.4768 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.5068 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1712 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.5062 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -54.4637 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1418 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.18 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9322 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 178.283 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -1.8292 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -63.9616 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 115.9262 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.3043 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.8005 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8125 -DE/DX = 0.0001 ! ! D29 D(13,12,14,16) 0.0827 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401499 0.367900 2.115575 2 1 0 0.494487 1.387562 2.441754 3 1 0 0.040649 -0.333149 2.843778 4 6 0 0.710732 -0.000572 0.891087 5 1 0 0.601215 -1.031685 0.600512 6 6 0 1.226609 0.921525 -0.185195 7 1 0 1.274507 1.938621 0.189445 8 1 0 2.236670 0.626299 -0.457420 9 6 0 0.344455 0.878993 -1.459950 10 1 0 0.304090 -0.136473 -1.839860 11 1 0 0.814693 1.494180 -2.222780 12 6 0 -1.051249 1.387917 -1.199594 13 1 0 -1.110001 2.382667 -0.791384 14 6 0 -2.156137 0.713802 -1.435331 15 1 0 -2.138012 -0.281834 -1.839223 16 1 0 -3.125762 1.127295 -1.233302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074593 0.000000 3 H 1.073295 1.824401 0.000000 4 C 1.315587 2.092426 2.091081 0.000000 5 H 2.072231 3.042092 2.415457 1.076858 0.000000 6 C 2.506163 2.766597 3.486458 1.508236 2.196243 7 H 2.634253 2.446425 3.705244 2.137900 3.073275 8 H 3.170951 3.466978 4.079333 2.130710 2.557899 9 C 3.612319 3.937568 4.481480 2.536763 2.821723 10 H 3.988653 4.548753 4.695162 2.764399 2.616315 11 H 4.501173 4.676727 5.441350 3.455613 3.794278 12 C 3.760486 3.955846 4.528042 3.066501 3.438821 13 H 3.846340 3.744035 4.681245 3.438838 4.064903 14 C 4.389771 4.744634 4.922677 3.760518 3.846345 15 H 4.744650 5.295630 5.165239 3.955888 3.744055 16 H 4.922726 5.165266 5.364852 4.528112 4.681284 6 7 8 9 10 6 C 0.000000 7 H 1.084958 0.000000 8 H 1.086963 1.751109 0.000000 9 C 1.550807 2.169864 2.156246 0.000000 10 H 2.169865 3.060360 2.495562 1.084958 0.000000 11 H 2.156237 2.495553 2.427289 1.086963 1.751106 12 C 2.536762 2.764388 3.455618 1.508237 2.137907 13 H 2.821727 2.616310 3.794281 2.196237 3.073275 14 C 3.612334 3.988658 4.501191 2.506164 2.634260 15 H 3.937582 4.548758 4.676744 2.766589 2.446424 16 H 4.481517 4.695191 5.441384 3.486463 3.705253 11 12 13 14 15 11 H 0.000000 12 C 2.130714 0.000000 13 H 2.557880 1.076854 0.000000 14 C 3.170946 1.315591 2.072240 0.000000 15 H 3.466960 2.092426 3.042094 1.074592 0.000000 16 H 4.079320 2.091091 2.415480 1.073295 1.824399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186521 -0.986106 -0.191344 2 1 0 -2.332132 -0.917268 -1.253798 3 1 0 -2.665368 -1.810467 0.301704 4 6 0 -1.459979 -0.109911 0.468343 5 1 0 -1.334691 -0.214175 1.532793 6 6 0 -0.760675 1.074511 -0.150441 7 1 0 -0.918509 1.079171 -1.223848 8 1 0 -1.188435 1.991708 0.246118 9 6 0 0.760664 1.074509 0.150439 10 1 0 0.918501 1.079185 1.223844 11 1 0 1.188416 1.991705 -0.246130 12 6 0 1.459960 -0.109920 -0.468343 13 1 0 1.334692 -0.214163 -1.532794 14 6 0 2.186537 -0.986091 0.191348 15 1 0 2.332165 -0.917224 1.253797 16 1 0 2.665443 -1.810421 -0.301696 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446953 2.1866435 1.7839196 ********************************************************************** 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 -- -11.16995 -11.16966 -11.16879 -11.16860 -11.15425 Alpha occ. eigenvalues -- -11.15425 -1.09909 -1.04820 -0.97734 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75496 -0.64667 -0.63628 -0.59999 Alpha occ. eigenvalues -- -0.59896 -0.55354 -0.52378 -0.50000 -0.47371 Alpha occ. eigenvalues -- -0.46624 -0.36012 -0.35782 Alpha virt. eigenvalues -- 0.19006 0.19677 0.28446 0.28765 0.30650 Alpha virt. eigenvalues -- 0.32444 0.33116 0.35715 0.36482 0.37661 Alpha virt. eigenvalues -- 0.38336 0.38903 0.44016 0.50069 0.52807 Alpha virt. eigenvalues -- 0.59284 0.61881 0.84676 0.90491 0.93238 Alpha virt. eigenvalues -- 0.94765 0.94780 1.01702 1.02386 1.05194 Alpha virt. eigenvalues -- 1.08800 1.09195 1.12183 1.12282 1.15001 Alpha virt. eigenvalues -- 1.19765 1.22989 1.27929 1.30672 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40326 1.40433 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48708 1.62142 1.62826 1.65854 Alpha virt. eigenvalues -- 1.72962 1.76968 1.97848 2.18693 2.25570 Alpha virt. eigenvalues -- 2.49067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187618 0.399976 0.396380 0.549024 -0.040221 -0.078337 2 H 0.399976 0.472020 -0.021826 -0.055068 0.002329 -0.001964 3 H 0.396380 -0.021826 0.467199 -0.051146 -0.002168 0.002630 4 C 0.549024 -0.055068 -0.051146 5.266730 0.398156 0.267057 5 H -0.040221 0.002329 -0.002168 0.398156 0.461057 -0.041265 6 C -0.078337 -0.001964 0.002630 0.267057 -0.041265 5.458732 7 H 0.001957 0.002358 0.000056 -0.050526 0.002267 0.391233 8 H 0.000532 0.000080 -0.000064 -0.048802 -0.000154 0.387705 9 C 0.000848 0.000001 -0.000071 -0.090333 -0.000405 0.248396 10 H 0.000081 0.000004 0.000001 -0.001256 0.001944 -0.041200 11 H -0.000049 0.000000 0.000001 0.003926 -0.000024 -0.045054 12 C 0.000696 0.000027 0.000006 0.001759 0.000186 -0.090334 13 H 0.000059 0.000028 0.000001 0.000186 0.000019 -0.000405 14 C -0.000064 0.000000 0.000004 0.000696 0.000059 0.000848 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001957 0.000532 0.000848 0.000081 -0.000049 0.000696 2 H 0.002358 0.000080 0.000001 0.000004 0.000000 0.000027 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 C -0.050526 -0.048802 -0.090333 -0.001256 0.003926 0.001759 5 H 0.002267 -0.000154 -0.000405 0.001944 -0.000024 0.000186 6 C 0.391233 0.387705 0.248396 -0.041200 -0.045054 -0.090334 7 H 0.500988 -0.023218 -0.041200 0.002908 -0.001294 -0.001256 8 H -0.023218 0.503830 -0.045052 -0.001294 -0.001409 0.003926 9 C -0.041200 -0.045052 5.458731 0.391232 0.387706 0.267058 10 H 0.002908 -0.001294 0.391232 0.500986 -0.023218 -0.050525 11 H -0.001294 -0.001409 0.387706 -0.023218 0.503830 -0.048801 12 C -0.001256 0.003926 0.267058 -0.050525 -0.048801 5.266727 13 H 0.001944 -0.000024 -0.041265 0.002267 -0.000154 0.398155 14 C 0.000081 -0.000049 -0.078337 0.001957 0.000531 0.549025 15 H 0.000004 0.000000 -0.001964 0.002358 0.000080 -0.055068 16 H 0.000001 0.000001 0.002630 0.000056 -0.000064 -0.051145 13 14 15 16 1 C 0.000059 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000696 0.000027 0.000006 5 H 0.000019 0.000059 0.000028 0.000001 6 C -0.000405 0.000848 0.000001 -0.000071 7 H 0.001944 0.000081 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041265 -0.078337 -0.001964 0.002630 10 H 0.002267 0.001957 0.002358 0.000056 11 H -0.000154 0.000531 0.000080 -0.000064 12 C 0.398155 0.549025 -0.055068 -0.051145 13 H 0.461055 -0.040219 0.002329 -0.002167 14 C -0.040219 5.187616 0.399976 0.396379 15 H 0.002329 0.399976 0.472020 -0.021826 16 H -0.002167 0.396379 -0.021826 0.467199 Mulliken charges: 1 1 C -0.418505 2 H 0.202035 3 H 0.208996 4 C -0.190435 5 H 0.218191 6 C -0.457973 7 H 0.213698 8 H 0.223993 9 C -0.457974 10 H 0.213699 11 H 0.223994 12 C -0.190436 13 H 0.218193 14 C -0.418505 15 H 0.202035 16 H 0.208996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007475 4 C 0.027756 6 C -0.020282 9 C -0.020281 12 C 0.027756 14 C -0.007474 Electronic spatial extent (au): = 735.8236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.3822 Z= 0.0000 Tot= 0.3822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7243 YY= -38.3934 ZZ= -36.3672 XY= 0.0000 XZ= 0.6153 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8960 YY= 0.4349 ZZ= 2.4611 XY= 0.0000 XZ= 0.6153 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= 1.2497 ZZZ= -0.0001 XYY= -0.0002 XXY= -8.2239 XXZ= 0.0000 XZZ= 0.0001 YZZ= -0.8631 YYZ= 0.0000 XYZ= 0.3085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.0485 YYYY= -250.3128 ZZZZ= -92.9425 XXXY= -0.0020 XXXZ= 8.4236 YYYX= 0.0008 YYYZ= 0.0000 ZZZX= 3.2343 ZZZY= 0.0001 XXYY= -136.6680 XXZZ= -121.0033 YYZZ= -59.6727 XXYZ= 0.0002 YYXZ= -3.8706 ZZXY= 0.0002 N-N= 2.187401334363D+02 E-N=-9.757319667255D+02 KE= 2.312798308455D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RHF|3-21G|C6H10|HJW13|09-Nov-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.4014985249,0.3678997008,2.1155754734|H,0.494486638 5,1.3875618136,2.4417542348|H,0.0406487798,-0.333149102,2.8437781716|C ,0.710732335,-0.0005720033,0.8910871646|H,0.6012145359,-1.0316853884,0 .600511924|C,1.2266085907,0.9215250023,-0.1851954484|H,1.2745066856,1. 9386213731,0.189444505|H,2.2366700181,0.6262988834,-0.4574198528|C,0.3 444552004,0.8789933206,-1.4599495273|H,0.3040895026,-0.1364729041,-1.8 398599574|H,0.81469327,1.4941796503,-2.2227797846|C,-1.05124874,1.3879 166421,-1.1995940525|H,-1.1100009749,2.3826668388,-0.7913837145|C,-2.1 561373915,0.7138022261,-1.4353307929|H,-2.1380124934,-0.2818336885,-1. 8392227813|H,-3.1257615016,1.1272946952,-1.2333024816||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6916668|RMSD=2.258e-009|RMSF=4.669e-005|Di pole=0.1213344,0.0262413,-0.0848793|Quadrupole=-0.5567222,1.5309678,-0 .9742456,0.4377035,-1.1232917,0.999296|PG=C01 [X(C6H10)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 14:19:03 2015.