Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4920. 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 21-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.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; -------------------- Gauche 1,5-butadiene -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52967 0.11614 1.47173 H -1.14358 -0.40615 0.768 H -0.1746 -0.38752 2.34645 C -0.2003 1.41337 1.25895 H 0.41361 1.93567 1.96268 C -0.71133 2.13828 0. H -0.35307 1.63314 -0.87257 H -1.78133 2.13828 -0.00196 C -0.198 3.59021 -0.00028 H -0.55626 4.09534 0.87229 H -0.55307 4.09387 -0.87501 C 1.342 3.59021 0.00253 H 1.87516 2.6625 0.00488 C 2.02424 4.76115 0.00205 H 1.4966 5.69201 -0.0003 H 3.09422 4.7548 0.00401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 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) -60.0111 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 59.9889 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 179.9889 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 119.9889 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -120.0111 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -0.0111 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -0.0368 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 179.9632 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 119.9632 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -60.0368 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -120.0368 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 59.9632 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529669 0.116144 1.471726 2 1 0 -1.143576 -0.406147 0.767999 3 1 0 -0.174600 -0.387524 2.346451 4 6 0 -0.200298 1.413375 1.258951 5 1 0 0.413609 1.935666 1.962677 6 6 0 -0.711331 2.138280 0.000000 7 1 0 -0.353068 1.633143 -0.872574 8 1 0 -1.781330 2.138279 -0.001956 9 6 0 -0.197999 3.590206 -0.000281 10 1 0 -0.556262 4.095342 0.872292 11 1 0 -0.553067 4.093874 -0.875007 12 6 0 1.341999 3.590208 0.002534 13 1 0 1.875160 2.662504 0.004883 14 6 0 2.024243 4.761151 0.002046 15 1 0 1.496603 5.692006 -0.000298 16 1 0 3.094223 4.754795 0.004011 --------------------------------------------------------------------- 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 2.797894 2.734060 3.804874 2.148263 2.952619 8 H 2.797753 2.733801 3.804770 2.148263 2.952726 9 C 3.787601 4.177944 4.618445 2.514809 2.639086 10 H 4.024183 4.540839 4.734438 2.732977 2.606490 11 H 4.618446 4.826838 5.532085 3.444314 3.693884 12 C 4.210794 4.768110 4.859668 2.948875 2.727926 13 H 3.797207 4.371697 4.357422 2.727734 2.548997 14 C 5.500775 6.109234 6.069597 4.211413 3.797576 15 H 6.112518 6.689417 6.727618 4.771988 4.374499 16 H 6.066619 6.721454 6.528068 4.857348 4.355405 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468845 1.070000 0.000000 11 H 2.148263 2.468847 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.639086 2.606629 3.693884 2.271265 2.952497 14 C 3.789832 4.025047 4.621889 2.511867 2.803505 15 H 4.183772 4.544944 4.834648 2.699859 2.743174 16 H 4.618269 4.732539 5.533281 3.492135 3.809833 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.952849 1.070000 0.000000 14 C 2.803036 1.355200 2.103938 0.000000 15 H 2.742315 2.107479 3.053066 1.070000 0.000000 16 H 3.809490 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 -2.749627 -0.577544 -0.024525 2 1 0 -3.282433 0.124463 -0.631323 3 1 0 -3.247005 -1.451395 0.341399 4 6 0 -1.447017 -0.363696 0.282142 5 1 0 -0.914211 -1.065704 0.888940 6 6 0 -0.731165 0.893995 -0.244515 7 1 0 -0.749047 0.892900 -1.314365 8 1 0 -1.230529 1.767445 0.119655 9 6 0 0.729136 0.896146 0.244481 10 1 0 0.747017 0.897241 1.314331 11 1 0 1.226515 1.769996 -0.121443 12 6 0 1.447848 -0.360970 -0.279651 13 1 0 0.916527 -1.065611 -0.884695 14 6 0 2.750944 -0.577836 0.022796 15 1 0 3.287492 0.123213 0.627400 16 1 0 3.244954 -1.453118 -0.344270 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3009030 1.6682740 1.4936537 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 215.1713768280 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 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=4722723. 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) = -231.677791074 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 -- -11.17651 -11.17641 -11.16525 -11.16510 -11.15922 Alpha occ. eigenvalues -- -11.15918 -1.09564 -1.03816 -0.97280 -0.85460 Alpha occ. eigenvalues -- -0.77515 -0.75112 -0.63989 -0.62592 -0.61240 Alpha occ. eigenvalues -- -0.60373 -0.54482 -0.53814 -0.49771 -0.47134 Alpha occ. eigenvalues -- -0.47000 -0.35450 -0.34933 Alpha virt. eigenvalues -- 0.16317 0.18687 0.29240 0.29294 0.30985 Alpha virt. eigenvalues -- 0.31222 0.32384 0.36211 0.37020 0.37302 Alpha virt. eigenvalues -- 0.39350 0.39475 0.46050 0.48797 0.51062 Alpha virt. eigenvalues -- 0.55444 0.56139 0.86058 0.90907 0.93113 Alpha virt. eigenvalues -- 0.98442 1.00473 1.01197 1.02358 1.03028 Alpha virt. eigenvalues -- 1.08345 1.08454 1.09995 1.10178 1.16786 Alpha virt. eigenvalues -- 1.18645 1.19611 1.32463 1.32650 1.36190 Alpha virt. eigenvalues -- 1.36885 1.39173 1.41111 1.42464 1.43962 Alpha virt. eigenvalues -- 1.44198 1.47124 1.55095 1.64517 1.67185 Alpha virt. eigenvalues -- 1.73598 1.75782 1.99836 2.06643 2.20590 Alpha virt. eigenvalues -- 2.60904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214255 0.400595 0.394375 0.541423 -0.037682 -0.086636 2 H 0.400595 0.463352 -0.019074 -0.054495 0.001899 -0.001061 3 H 0.394375 -0.019074 0.463932 -0.050683 -0.001309 0.002540 4 C 0.541423 -0.054495 -0.050683 5.311213 0.398978 0.264907 5 H -0.037682 0.001899 -0.001309 0.398978 0.435745 -0.032365 6 C -0.086636 -0.001061 0.002540 0.264907 -0.032365 5.443218 7 H -0.001712 0.000778 -0.000019 -0.047417 0.001598 0.387585 8 H -0.001885 0.000733 -0.000012 -0.044573 0.001433 0.391537 9 C 0.003212 0.000010 -0.000072 -0.084857 -0.004633 0.255605 10 H 0.000034 0.000003 0.000000 -0.001427 0.001043 -0.043283 11 H -0.000058 0.000001 0.000000 0.003906 0.000095 -0.039669 12 C -0.000043 -0.000004 0.000000 -0.005589 0.001449 -0.084880 13 H 0.000087 0.000000 0.000005 0.001440 0.000031 -0.004659 14 C 0.000003 0.000000 0.000000 -0.000041 0.000087 0.003159 15 H 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000008 16 H 0.000000 0.000000 0.000000 0.000000 0.000005 -0.000071 7 8 9 10 11 12 1 C -0.001712 -0.001885 0.003212 0.000034 -0.000058 -0.000043 2 H 0.000778 0.000733 0.000010 0.000003 0.000001 -0.000004 3 H -0.000019 -0.000012 -0.000072 0.000000 0.000000 0.000000 4 C -0.047417 -0.044573 -0.084857 -0.001427 0.003906 -0.005589 5 H 0.001598 0.001433 -0.004633 0.001043 0.000095 0.001449 6 C 0.387585 0.391537 0.255605 -0.043283 -0.039669 -0.084880 7 H 0.491173 -0.022077 -0.043249 0.003253 -0.001562 -0.001430 8 H -0.022077 0.481712 -0.039646 -0.001564 -0.001481 0.003907 9 C -0.043249 -0.039646 5.442828 0.387575 0.391499 0.264599 10 H 0.003253 -0.001564 0.387575 0.491162 -0.022039 -0.047427 11 H -0.001562 -0.001481 0.391499 -0.022039 0.481669 -0.044563 12 C -0.001430 0.003907 0.264599 -0.047427 -0.044563 5.310647 13 H 0.001043 0.000097 -0.032420 0.001601 0.001437 0.399057 14 C 0.000034 -0.000057 -0.085377 -0.001677 -0.001848 0.541567 15 H 0.000003 0.000001 -0.001000 0.000770 0.000726 -0.054481 16 H 0.000000 0.000000 0.002506 -0.000020 -0.000013 -0.050698 13 14 15 16 1 C 0.000087 0.000003 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000005 0.000000 0.000000 0.000000 4 C 0.001440 -0.000041 -0.000004 0.000000 5 H 0.000031 0.000087 0.000000 0.000005 6 C -0.004659 0.003159 0.000008 -0.000071 7 H 0.001043 0.000034 0.000003 0.000000 8 H 0.000097 -0.000057 0.000001 0.000000 9 C -0.032420 -0.085377 -0.001000 0.002506 10 H 0.001601 -0.001677 0.000770 -0.000020 11 H 0.001437 -0.001848 0.000726 -0.000013 12 C 0.399057 0.541567 -0.054481 -0.050698 13 H 0.436733 -0.038336 0.001927 -0.001325 14 C -0.038336 5.214064 0.400353 0.394513 15 H 0.001927 0.400353 0.463644 -0.019062 16 H -0.001325 0.394513 -0.019062 0.463720 Mulliken charges: 1 1 C -0.425969 2 H 0.207265 3 H 0.210318 4 C -0.232781 5 H 0.233627 6 C -0.455934 7 H 0.232000 8 H 0.231874 9 C -0.456580 10 H 0.231996 11 H 0.231899 12 C -0.232113 13 H 0.233283 14 C -0.426444 15 H 0.207115 16 H 0.210445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008386 4 C 0.000845 6 C 0.007940 9 C 0.007315 12 C 0.001171 14 C -0.008884 Electronic spatial extent (au): = 830.1207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0024 Y= 0.3294 Z= 0.0001 Tot= 0.3294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9454 YY= -37.7251 ZZ= -40.3067 XY= -0.0085 XZ= 1.4816 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0470 YY= 1.2673 ZZ= -1.3143 XY= -0.0085 XZ= 1.4816 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 0.6807 ZZZ= 0.0042 XYY= 0.0140 XXY= -2.2268 XXZ= -0.0294 XZZ= -0.0161 YZZ= 0.8417 YYZ= -0.0010 XYZ= 5.0320 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -866.4573 YYYY= -174.8991 ZZZZ= -74.4846 XXXY= -0.0219 XXXZ= 22.3689 YYYX= -0.0462 YYYZ= -0.0051 ZZZX= 5.1561 ZZZY= -0.0059 XXYY= -167.7432 XXZZ= -173.7198 YYZZ= -42.3270 XXYZ= 0.0196 YYXZ= -7.1426 ZZXY= -0.0060 N-N= 2.151713768280D+02 E-N=-9.684417444977D+02 KE= 2.311372084821D+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 0.018150402 0.051713098 -0.000624538 2 1 -0.001022200 -0.004854822 0.000716928 3 1 -0.002038327 -0.005468311 0.000323272 4 6 -0.026300725 -0.054622654 -0.008919004 5 1 0.000619510 0.003635304 0.000139511 6 6 0.013033411 0.011337056 0.024717402 7 1 0.001762767 -0.004946566 -0.008621489 8 1 -0.010093402 -0.002436194 -0.001230321 9 6 0.019434129 -0.022212630 -0.004973919 10 1 -0.004160759 0.005821672 0.007161937 11 1 -0.003194103 0.007190914 -0.006944427 12 6 0.010781529 0.059713511 -0.001316332 13 1 -0.001700461 -0.003696692 -0.000615986 14 6 -0.020003104 -0.050887901 0.000228683 15 1 0.002582393 0.004378822 0.000206066 16 1 0.002148939 0.005335393 -0.000247784 ------------------------------------------------------------------- Cartesian Forces: Max 0.059713511 RMS 0.018148882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043263905 RMS 0.009064899 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=-1.48639089D-02 EMin= 2.36824080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06395269 RMS(Int)= 0.00127575 Iteration 2 RMS(Cart)= 0.00222545 RMS(Int)= 0.00019326 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00019326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00248 0.00000 0.00642 0.00642 2.02842 R2 2.02201 0.00216 0.00000 0.00558 0.00558 2.02759 R3 2.56096 -0.04322 0.00000 -0.07799 -0.07799 2.48296 R4 2.02201 0.00222 0.00000 0.00574 0.00574 2.02775 R5 2.91018 -0.00583 0.00000 -0.01944 -0.01944 2.89073 R6 2.02201 0.00996 0.00000 0.02572 0.02572 2.04772 R7 2.02201 0.01010 0.00000 0.02608 0.02608 2.04808 R8 2.91018 0.00728 0.00000 0.02428 0.02428 2.93446 R9 2.02201 0.00998 0.00000 0.02578 0.02578 2.04779 R10 2.02201 0.01012 0.00000 0.02614 0.02614 2.04815 R11 2.91018 -0.00619 0.00000 -0.02064 -0.02064 2.88954 R12 2.02201 0.00236 0.00000 0.00609 0.00609 2.02809 R13 2.56096 -0.04326 0.00000 -0.07807 -0.07807 2.48289 R14 2.02201 0.00254 0.00000 0.00655 0.00655 2.02856 R15 2.02201 0.00212 0.00000 0.00547 0.00547 2.02747 A1 2.09241 -0.00659 0.00000 -0.03767 -0.03767 2.05474 A2 2.09836 0.00221 0.00000 0.01261 0.01261 2.11097 A3 2.09241 0.00438 0.00000 0.02506 0.02506 2.11747 A4 2.09836 -0.00462 0.00000 -0.01541 -0.01542 2.08293 A5 2.09241 0.01507 0.00000 0.06415 0.06413 2.15655 A6 2.09241 -0.01045 0.00000 -0.04873 -0.04874 2.04367 A7 1.91063 -0.00261 0.00000 -0.00249 -0.00292 1.90772 A8 1.91063 -0.00535 0.00000 -0.02660 -0.02706 1.88357 A9 1.91063 0.01265 0.00000 0.06147 0.06117 1.97180 A10 1.91063 0.00040 0.00000 -0.02342 -0.02371 1.88692 A11 1.91063 -0.00370 0.00000 -0.01099 -0.01138 1.89925 A12 1.91063 -0.00139 0.00000 0.00204 0.00219 1.91282 A13 1.91063 -0.00366 0.00000 -0.01081 -0.01119 1.89945 A14 1.91063 -0.00130 0.00000 0.00255 0.00270 1.91333 A15 1.91063 0.01248 0.00000 0.06074 0.06044 1.97108 A16 1.91063 0.00036 0.00000 -0.02358 -0.02386 1.88677 A17 1.91063 -0.00256 0.00000 -0.00239 -0.00280 1.90783 A18 1.91063 -0.00532 0.00000 -0.02652 -0.02700 1.88364 A19 2.09241 -0.01027 0.00000 -0.04861 -0.04862 2.04379 A20 2.09836 0.01383 0.00000 0.05887 0.05886 2.15721 A21 2.09241 -0.00356 0.00000 -0.01026 -0.01027 2.08215 A22 2.09836 0.00233 0.00000 0.01335 0.01335 2.11171 A23 2.09241 0.00424 0.00000 0.02425 0.02425 2.11666 A24 2.09241 -0.00657 0.00000 -0.03760 -0.03760 2.05482 D1 3.14159 0.00007 0.00000 0.00011 0.00007 -3.14152 D2 0.00000 0.00030 0.00000 0.00875 0.00880 0.00880 D3 0.00000 0.00010 0.00000 0.00084 0.00079 0.00079 D4 3.14159 0.00033 0.00000 0.00948 0.00952 -3.13207 D5 -1.04739 0.00218 0.00000 0.03606 0.03609 -1.01130 D6 1.04700 -0.00220 0.00000 -0.01044 -0.01010 1.03690 D7 3.14140 0.00057 0.00000 0.01341 0.01312 -3.12866 D8 2.09420 0.00241 0.00000 0.04467 0.04464 2.13884 D9 -2.09459 -0.00197 0.00000 -0.00183 -0.00155 -2.09614 D10 -0.00019 0.00080 0.00000 0.02202 0.02167 0.02148 D11 -1.04720 -0.00032 0.00000 0.02465 0.02449 -1.02270 D12 3.14159 0.00228 0.00000 0.05858 0.05861 -3.08298 D13 1.04720 0.00195 0.00000 0.05230 0.05205 1.09924 D14 3.14159 -0.00260 0.00000 -0.00320 -0.00326 3.13833 D15 1.04720 -0.00001 0.00000 0.03073 0.03086 1.07806 D16 -1.04720 -0.00033 0.00000 0.02445 0.02430 -1.02290 D17 1.04720 0.00002 0.00000 0.03096 0.03109 1.07829 D18 -1.04720 0.00262 0.00000 0.06490 0.06521 -0.98199 D19 3.14159 0.00229 0.00000 0.05862 0.05864 -3.08295 D20 -0.00064 0.00081 0.00000 0.02219 0.02184 0.02119 D21 3.14095 0.00058 0.00000 0.01356 0.01328 -3.12896 D22 2.09375 0.00241 0.00000 0.04468 0.04465 2.13840 D23 -1.04784 0.00218 0.00000 0.03605 0.03609 -1.01175 D24 -2.09504 -0.00198 0.00000 -0.00190 -0.00162 -2.09666 D25 1.04656 -0.00221 0.00000 -0.01053 -0.01018 1.03637 D26 0.00000 0.00030 0.00000 0.00867 0.00872 0.00872 D27 3.14159 0.00033 0.00000 0.00944 0.00950 -3.13210 D28 3.14159 0.00006 0.00000 0.00004 -0.00001 3.14158 D29 0.00000 0.00010 0.00000 0.00081 0.00076 0.00076 Item Value Threshold Converged? Maximum Force 0.043264 0.000450 NO RMS Force 0.009065 0.000300 NO Maximum Displacement 0.150886 0.001800 NO RMS Displacement 0.062693 0.001200 NO Predicted change in Energy=-7.946515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569610 0.087329 1.486569 2 1 0 -1.155118 -0.464581 0.776108 3 1 0 -0.254446 -0.422031 2.376769 4 6 0 -0.252521 1.343899 1.270027 5 1 0 0.333990 1.871122 1.997659 6 6 0 -0.684077 2.122713 0.026154 7 1 0 -0.322340 1.613002 -0.859029 8 1 0 -1.767394 2.126059 -0.006014 9 6 0 -0.158129 3.583719 0.013007 10 1 0 -0.522503 4.094590 0.896481 11 1 0 -0.542874 4.101304 -0.858069 12 6 0 1.368168 3.667218 -0.025993 13 1 0 1.907811 2.740171 -0.060231 14 6 0 2.034549 4.799572 -0.028964 15 1 0 1.522422 5.742401 0.004606 16 1 0 3.106707 4.814815 -0.065627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073396 0.000000 3 H 1.072955 1.837154 0.000000 4 C 1.313927 2.080682 2.084080 0.000000 5 H 2.063886 3.027398 2.397610 1.073037 0.000000 6 C 2.507729 2.734666 3.490802 1.529710 2.233068 7 H 2.809030 2.771920 3.823134 2.147131 2.942458 8 H 2.796231 2.774529 3.802556 2.129530 2.914706 9 C 3.816470 4.238519 4.652169 2.570175 2.667210 10 H 4.050748 4.604425 4.760564 2.789037 2.624877 11 H 4.648660 4.888014 5.568476 3.495194 3.727974 12 C 4.342629 4.907351 5.012793 3.115142 2.896662 13 H 3.945602 4.511256 4.540248 2.895893 2.732594 14 C 5.593184 6.207529 6.188068 4.342780 3.946507 15 H 6.209078 6.803753 6.839929 4.909025 4.513472 16 H 6.186578 6.836936 6.684849 5.011551 4.539873 6 7 8 9 10 6 C 0.000000 7 H 1.083608 0.000000 8 H 1.083799 1.754719 0.000000 9 C 1.552847 2.161281 2.171374 0.000000 10 H 2.161452 3.046335 2.497872 1.083643 0.000000 11 H 2.171776 2.498056 2.475286 1.083835 1.754681 12 C 2.569032 2.787753 3.493897 1.529076 2.146681 13 H 2.665822 2.623388 3.726554 2.232722 2.942138 14 C 3.815697 4.049464 4.647899 2.507568 2.809264 15 H 4.239250 4.604448 4.888857 2.735732 2.773525 16 H 4.650364 4.758094 5.566850 3.490120 3.823028 11 12 13 14 15 11 H 0.000000 12 C 2.129052 0.000000 13 H 2.914633 1.073221 0.000000 14 C 2.796087 1.313887 2.063533 0.000000 15 H 2.775401 2.081133 3.027559 1.073466 0.000000 16 H 3.802171 2.083524 2.396149 1.072893 1.837201 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 -2.796603 -0.558433 -0.026516 2 1 0 -3.335649 0.115518 -0.664794 3 1 0 -3.323944 -1.409078 0.360196 4 6 0 -1.534345 -0.344905 0.269312 5 1 0 -1.020309 -1.035425 0.909903 6 6 0 -0.737126 0.855915 -0.243022 7 1 0 -0.748091 0.857227 -1.326574 8 1 0 -1.233147 1.756410 0.100042 9 6 0 0.737702 0.856307 0.242998 10 1 0 0.748879 0.858337 1.326582 11 1 0 1.233992 1.756485 -0.100619 12 6 0 1.533995 -0.344617 -0.268641 13 1 0 1.019429 -1.035718 -0.908488 14 6 0 2.796333 -0.558927 0.026098 15 1 0 3.337213 0.114637 0.663349 16 1 0 3.321891 -1.410438 -0.360966 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8382990 1.5904092 1.4437351 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 214.4709867777 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000055 0.002332 0.000177 Ang= -0.27 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) = -231.685217263 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.000787110 0.000538785 0.000483075 2 1 -0.000529477 -0.003183193 0.000853285 3 1 -0.001060537 -0.001780225 -0.000665663 4 6 -0.000552968 0.003741349 -0.004643615 5 1 0.001006032 0.002609151 0.000579655 6 6 0.005059770 0.003355127 0.005173618 7 1 -0.000850331 -0.000752728 -0.001289485 8 1 -0.000504402 0.001778432 -0.002540481 9 6 0.004213692 -0.006735106 0.000719629 10 1 -0.000988493 0.001376795 0.000156060 11 1 -0.003118078 -0.000579098 0.000338577 12 6 -0.005392357 -0.001561806 0.000759569 13 1 -0.000527364 -0.002728727 -0.000211442 14 6 0.000432291 -0.000893290 0.000242683 15 1 0.002017248 0.002569997 0.000066905 16 1 0.000007862 0.002244538 -0.000022369 ------------------------------------------------------------------- Cartesian Forces: Max 0.006735106 RMS 0.002375305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007087452 RMS 0.001992683 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= -7.43D-03 DEPred=-7.95D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D-01 7.8908D-01 Trust test= 9.35D-01 RLast= 2.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00242 0.01239 0.01240 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03943 Eigenvalues --- 0.03949 0.05262 0.05294 0.09258 0.09366 Eigenvalues --- 0.12787 0.12902 0.14693 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.20878 0.22000 Eigenvalues --- 0.22005 0.23459 0.28117 0.28519 0.29405 Eigenvalues --- 0.36606 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37471 Eigenvalues --- 0.53930 0.60154 RFO step: Lambda=-1.34205760D-03 EMin= 2.36706165D-03 Quartic linear search produced a step of -0.00999. Iteration 1 RMS(Cart)= 0.05339229 RMS(Int)= 0.00130684 Iteration 2 RMS(Cart)= 0.00175128 RMS(Int)= 0.00003003 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00003001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02842 0.00136 -0.00006 0.00407 0.00401 2.03243 R2 2.02759 -0.00002 -0.00006 0.00037 0.00031 2.02790 R3 2.48296 0.00454 0.00078 0.00250 0.00327 2.48624 R4 2.02775 0.00222 -0.00006 0.00631 0.00625 2.03400 R5 2.89073 -0.00384 0.00019 -0.01468 -0.01448 2.87625 R6 2.04772 0.00112 -0.00026 0.00488 0.00462 2.05235 R7 2.04808 0.00059 -0.00026 0.00349 0.00322 2.05131 R8 2.93446 -0.00709 -0.00024 -0.02262 -0.02286 2.91159 R9 2.04779 0.00111 -0.00026 0.00485 0.00459 2.05238 R10 2.04815 0.00056 -0.00026 0.00342 0.00316 2.05131 R11 2.88954 -0.00350 0.00021 -0.01359 -0.01339 2.87615 R12 2.02809 0.00210 -0.00006 0.00600 0.00594 2.03403 R13 2.48289 0.00463 0.00078 0.00265 0.00343 2.48632 R14 2.02856 0.00130 -0.00007 0.00391 0.00385 2.03241 R15 2.02747 0.00004 -0.00005 0.00051 0.00046 2.02793 A1 2.05474 -0.00353 0.00038 -0.02443 -0.02405 2.03069 A2 2.11097 0.00265 -0.00013 0.01716 0.01704 2.12800 A3 2.11747 0.00088 -0.00025 0.00727 0.00702 2.12449 A4 2.08293 0.00055 0.00015 0.00432 0.00448 2.08741 A5 2.15655 0.00251 -0.00064 0.01599 0.01535 2.17190 A6 2.04367 -0.00306 0.00049 -0.02030 -0.01982 2.02385 A7 1.90772 0.00098 0.00003 0.00671 0.00672 1.91444 A8 1.88357 0.00317 0.00027 0.02244 0.02267 1.90624 A9 1.97180 -0.00356 -0.00061 -0.00960 -0.01017 1.96164 A10 1.88692 -0.00111 0.00024 -0.01213 -0.01199 1.87493 A11 1.89925 0.00149 0.00011 0.00435 0.00449 1.90374 A12 1.91282 -0.00091 -0.00002 -0.01203 -0.01200 1.90081 A13 1.89945 0.00143 0.00011 0.00411 0.00424 1.90369 A14 1.91333 -0.00103 -0.00003 -0.01289 -0.01287 1.90046 A15 1.97108 -0.00336 -0.00060 -0.00871 -0.00927 1.96180 A16 1.88677 -0.00107 0.00024 -0.01212 -0.01199 1.87478 A17 1.90783 0.00093 0.00003 0.00676 0.00677 1.91460 A18 1.88364 0.00315 0.00027 0.02257 0.02281 1.90644 A19 2.04379 -0.00308 0.00049 -0.02045 -0.01996 2.02383 A20 2.15721 0.00246 -0.00059 0.01536 0.01477 2.17198 A21 2.08215 0.00063 0.00010 0.00511 0.00521 2.08736 A22 2.11171 0.00254 -0.00013 0.01654 0.01640 2.12811 A23 2.11666 0.00101 -0.00024 0.00797 0.00773 2.12439 A24 2.05482 -0.00354 0.00038 -0.02450 -0.02413 2.03069 D1 -3.14152 0.00009 0.00000 0.00411 0.00412 -3.13740 D2 0.00880 0.00006 -0.00009 0.00203 0.00193 0.01073 D3 0.00079 0.00007 -0.00001 0.00328 0.00329 0.00408 D4 -3.13207 0.00004 -0.00010 0.00120 0.00110 -3.13097 D5 -1.01130 -0.00005 -0.00036 0.05233 0.05192 -0.95938 D6 1.03690 0.00094 0.00010 0.05413 0.05429 1.09120 D7 -3.12866 -0.00027 -0.00013 0.04843 0.04827 -3.08039 D8 2.13884 -0.00010 -0.00045 0.05018 0.04969 2.18854 D9 -2.09614 0.00090 0.00002 0.05198 0.05207 -2.04407 D10 0.02148 -0.00032 -0.00022 0.04628 0.04605 0.06752 D11 -1.02270 -0.00058 -0.00024 0.02631 0.02606 -0.99664 D12 -3.08298 0.00047 -0.00059 0.04597 0.04538 -3.03761 D13 1.09924 -0.00060 -0.00052 0.03205 0.03150 1.13075 D14 3.13833 -0.00053 0.00003 0.02104 0.02110 -3.12375 D15 1.07806 0.00051 -0.00031 0.04071 0.04041 1.11847 D16 -1.02290 -0.00055 -0.00024 0.02679 0.02654 -0.99636 D17 1.07829 0.00046 -0.00031 0.04007 0.03978 1.11806 D18 -0.98199 0.00150 -0.00065 0.05973 0.05909 -0.92290 D19 -3.08295 0.00044 -0.00059 0.04581 0.04522 -3.03773 D20 0.02119 -0.00034 -0.00022 0.04567 0.04544 0.06664 D21 -3.12896 -0.00029 -0.00013 0.04788 0.04772 -3.08124 D22 2.13840 -0.00010 -0.00045 0.04989 0.04941 2.18781 D23 -1.01175 -0.00005 -0.00036 0.05209 0.05168 -0.96006 D24 -2.09666 0.00091 0.00002 0.05181 0.05189 -2.04477 D25 1.03637 0.00096 0.00010 0.05401 0.05417 1.09054 D26 0.00872 0.00006 -0.00009 0.00208 0.00199 0.01071 D27 -3.13210 0.00004 -0.00009 0.00117 0.00107 -3.13103 D28 3.14158 0.00010 0.00000 0.00422 0.00423 -3.13738 D29 0.00076 0.00007 -0.00001 0.00331 0.00331 0.00407 Item Value Threshold Converged? Maximum Force 0.007087 0.000450 NO RMS Force 0.001993 0.000300 NO Maximum Displacement 0.175710 0.001800 NO RMS Displacement 0.054019 0.001200 NO Predicted change in Energy=-7.044075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531518 0.102368 1.491186 2 1 0 -1.062136 -0.502725 0.777712 3 1 0 -0.223548 -0.387020 2.395199 4 6 0 -0.272909 1.373229 1.269840 5 1 0 0.264382 1.942902 2.008289 6 6 0 -0.691275 2.131508 0.018198 7 1 0 -0.321021 1.615781 -0.862968 8 1 0 -1.774829 2.146379 -0.045145 9 6 0 -0.170636 3.581596 0.008896 10 1 0 -0.525994 4.091987 0.899275 11 1 0 -0.586692 4.098845 -0.849983 12 6 0 1.348544 3.652094 -0.050971 13 1 0 1.860622 2.709852 -0.143243 14 6 0 2.044169 4.767893 -0.004364 15 1 0 1.571600 5.729269 0.091240 16 1 0 3.115877 4.767344 -0.059708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075518 0.000000 3 H 1.073119 1.825617 0.000000 4 C 1.315659 2.093865 2.089819 0.000000 5 H 2.070849 3.042213 2.411703 1.076344 0.000000 6 C 2.512494 2.766511 3.494551 1.522046 2.215698 7 H 2.806559 2.780135 3.825750 2.147095 2.948529 8 H 2.843258 2.864049 3.844458 2.140726 2.901099 9 C 3.799006 4.250592 4.631107 2.545058 2.621475 10 H 4.033292 4.627484 4.731888 2.755542 2.544243 11 H 4.632056 4.904068 5.548519 3.467144 3.679964 12 C 4.302724 4.874486 4.976913 3.093037 2.887438 13 H 3.897777 4.439744 4.514208 2.887096 2.786626 14 C 5.535156 6.167673 6.121566 4.303044 3.898588 15 H 6.168060 6.800409 6.777888 4.875079 4.440773 16 H 6.121337 6.777219 6.614060 4.977106 4.514987 6 7 8 9 10 6 C 0.000000 7 H 1.086056 0.000000 8 H 1.085505 1.750408 0.000000 9 C 1.540749 2.155735 2.153184 0.000000 10 H 2.155712 3.046164 2.497380 1.086072 0.000000 11 H 2.152926 2.497270 2.423129 1.085506 1.750325 12 C 2.545158 2.755605 3.467372 1.521993 2.147177 13 H 2.621589 2.544516 3.680167 2.215648 2.948403 14 C 3.799170 4.033254 4.632358 2.512537 2.806983 15 H 4.250861 4.627452 4.904516 2.766707 2.780919 16 H 4.631211 4.731791 5.548754 3.494549 3.826092 11 12 13 14 15 11 H 0.000000 12 C 2.140828 0.000000 13 H 2.901401 1.076363 0.000000 14 C 2.843260 1.315703 2.070872 0.000000 15 H 2.863985 2.093952 3.042268 1.075503 0.000000 16 H 3.844535 2.089815 2.411621 1.073136 1.825617 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 -2.767323 -0.589571 -0.030693 2 1 0 -3.323975 0.025617 -0.715106 3 1 0 -3.285305 -1.435567 0.378660 4 6 0 -1.519443 -0.321582 0.288581 5 1 0 -0.996310 -0.964986 0.974788 6 6 0 -0.730896 0.866547 -0.243555 7 1 0 -0.743220 0.857109 -1.329499 8 1 0 -1.209077 1.786130 0.078984 9 6 0 0.730858 0.866455 0.243459 10 1 0 0.743128 0.857583 1.329426 11 1 0 1.208872 1.786022 -0.079375 12 6 0 1.519335 -0.321853 -0.288227 13 1 0 0.995907 -0.965899 -0.973636 14 6 0 2.767495 -0.589426 0.030483 15 1 0 3.324558 0.026273 0.714077 16 1 0 3.285261 -1.435703 -0.378607 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5318516 1.6178970 1.4652014 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 215.0187010747 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000358 -0.000054 Ang= 0.04 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) = -231.685988280 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.000351137 -0.000416501 -0.000032394 2 1 0.000119375 -0.000067404 0.000234570 3 1 -0.000062132 -0.000190488 0.000075236 4 6 -0.000070068 0.000798540 -0.000942793 5 1 -0.000412611 -0.000084143 0.000196470 6 6 0.000270734 -0.000200442 0.001034809 7 1 -0.000741158 -0.000049502 0.000092954 8 1 0.000128289 -0.000275796 -0.000183084 9 6 0.000909993 -0.000244007 -0.000268334 10 1 -0.000122956 0.000356558 -0.000635712 11 1 0.000056802 0.000254387 0.000269978 12 6 -0.001132987 -0.000336340 0.000178476 13 1 0.000058506 0.000219888 -0.000407837 14 6 0.000276833 0.000130184 0.000420828 15 1 0.000251280 -0.000064849 -0.000000773 16 1 0.000118963 0.000169915 -0.000032396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132987 RMS 0.000400813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617829 RMS 0.000287920 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= -7.71D-04 DEPred=-7.04D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 8.4853D-01 6.7235D-01 Trust test= 1.09D+00 RLast= 2.24D-01 DXMaxT set to 6.72D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00237 0.00257 0.01254 0.01255 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03971 Eigenvalues --- 0.03972 0.05134 0.05323 0.09156 0.09518 Eigenvalues --- 0.12742 0.13165 0.14816 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16168 0.20246 0.21968 Eigenvalues --- 0.22000 0.23328 0.27987 0.28519 0.30615 Eigenvalues --- 0.37054 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37291 0.37562 Eigenvalues --- 0.53930 0.59898 RFO step: Lambda=-4.07021152D-04 EMin= 1.91802829D-03 Quartic linear search produced a step of 0.16162. Iteration 1 RMS(Cart)= 0.08749966 RMS(Int)= 0.00265737 Iteration 2 RMS(Cart)= 0.00409779 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03243 -0.00018 0.00065 0.00001 0.00066 2.03310 R2 2.02790 0.00013 0.00005 0.00056 0.00061 2.02851 R3 2.48624 0.00062 0.00053 -0.00002 0.00051 2.48674 R4 2.03400 -0.00012 0.00101 0.00042 0.00143 2.03543 R5 2.87625 -0.00043 -0.00234 -0.00364 -0.00598 2.87027 R6 2.05235 -0.00030 0.00075 0.00010 0.00085 2.05319 R7 2.05131 -0.00012 0.00052 0.00052 0.00105 2.05235 R8 2.91159 0.00060 -0.00369 0.00054 -0.00315 2.90844 R9 2.05238 -0.00031 0.00074 0.00007 0.00081 2.05319 R10 2.05131 -0.00011 0.00051 0.00054 0.00105 2.05236 R11 2.87615 -0.00043 -0.00216 -0.00356 -0.00572 2.87043 R12 2.03403 -0.00013 0.00096 0.00035 0.00131 2.03535 R13 2.48632 0.00056 0.00055 -0.00014 0.00042 2.48673 R14 2.03241 -0.00017 0.00062 0.00003 0.00065 2.03305 R15 2.02793 0.00012 0.00007 0.00054 0.00061 2.02854 A1 2.03069 -0.00025 -0.00389 -0.00508 -0.00896 2.02173 A2 2.12800 0.00017 0.00275 0.00323 0.00599 2.13399 A3 2.12449 0.00008 0.00113 0.00184 0.00298 2.12747 A4 2.08741 -0.00046 0.00072 -0.00259 -0.00187 2.08555 A5 2.17190 0.00061 0.00248 0.00613 0.00861 2.18051 A6 2.02385 -0.00015 -0.00320 -0.00354 -0.00674 2.01711 A7 1.91444 0.00013 0.00109 0.00008 0.00117 1.91561 A8 1.90624 0.00005 0.00366 0.00324 0.00689 1.91313 A9 1.96164 -0.00041 -0.00164 -0.00086 -0.00250 1.95914 A10 1.87493 -0.00036 -0.00194 -0.00714 -0.00909 1.86583 A11 1.90374 0.00011 0.00072 0.00005 0.00078 1.90451 A12 1.90081 0.00048 -0.00194 0.00434 0.00240 1.90321 A13 1.90369 0.00012 0.00069 0.00006 0.00075 1.90444 A14 1.90046 0.00053 -0.00208 0.00479 0.00271 1.90317 A15 1.96180 -0.00045 -0.00150 -0.00105 -0.00254 1.95926 A16 1.87478 -0.00037 -0.00194 -0.00701 -0.00896 1.86582 A17 1.91460 0.00013 0.00109 -0.00010 0.00099 1.91559 A18 1.90644 0.00004 0.00369 0.00303 0.00671 1.91315 A19 2.02383 -0.00014 -0.00323 -0.00350 -0.00673 2.01710 A20 2.17198 0.00059 0.00239 0.00587 0.00825 2.18024 A21 2.08736 -0.00046 0.00084 -0.00237 -0.00152 2.08583 A22 2.12811 0.00015 0.00265 0.00308 0.00573 2.13384 A23 2.12439 0.00009 0.00125 0.00198 0.00323 2.12762 A24 2.03069 -0.00025 -0.00390 -0.00506 -0.00896 2.02173 D1 -3.13740 0.00002 0.00067 0.00098 0.00164 -3.13576 D2 0.01073 0.00002 0.00031 0.00115 0.00146 0.01219 D3 0.00408 0.00003 0.00053 0.00161 0.00214 0.00622 D4 -3.13097 0.00003 0.00018 0.00178 0.00196 -3.12901 D5 -0.95938 0.00037 0.00839 0.11337 0.12175 -0.83763 D6 1.09120 0.00004 0.00878 0.10667 0.11545 1.20665 D7 -3.08039 0.00041 0.00780 0.11382 0.12162 -2.95877 D8 2.18854 0.00037 0.00803 0.11354 0.12156 2.31010 D9 -2.04407 0.00004 0.00842 0.10684 0.11526 -1.92881 D10 0.06752 0.00041 0.00744 0.11399 0.12143 0.18896 D11 -0.99664 -0.00011 0.00421 -0.02612 -0.02191 -1.01855 D12 -3.03761 -0.00004 0.00733 -0.02046 -0.01312 -3.05073 D13 1.13075 -0.00016 0.00509 -0.02689 -0.02181 1.10894 D14 -3.12375 -0.00009 0.00341 -0.02569 -0.02227 3.13716 D15 1.11847 -0.00001 0.00653 -0.02003 -0.01349 1.10498 D16 -0.99636 -0.00013 0.00429 -0.02646 -0.02217 -1.01854 D17 1.11806 0.00002 0.00643 -0.01960 -0.01317 1.10489 D18 -0.92290 0.00009 0.00955 -0.01394 -0.00439 -0.92729 D19 -3.03773 -0.00003 0.00731 -0.02038 -0.01307 -3.05080 D20 0.06664 0.00042 0.00734 0.11344 0.12078 0.18742 D21 -3.08124 0.00042 0.00771 0.11326 0.12097 -2.96027 D22 2.18781 0.00037 0.00799 0.11275 0.12073 2.30854 D23 -0.96006 0.00037 0.00835 0.11257 0.12091 -0.83915 D24 -2.04477 0.00002 0.00839 0.10598 0.11438 -1.93038 D25 1.09054 0.00002 0.00876 0.10580 0.11457 1.20511 D26 0.01071 0.00002 0.00032 0.00108 0.00140 0.01211 D27 -3.13103 0.00003 0.00017 0.00180 0.00197 -3.12906 D28 -3.13738 0.00001 0.00068 0.00089 0.00158 -3.13580 D29 0.00407 0.00003 0.00053 0.00161 0.00215 0.00622 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.305996 0.001800 NO RMS Displacement 0.088401 0.001200 NO Predicted change in Energy=-2.565326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454128 0.125530 1.491259 2 1 0 -0.900210 -0.527116 0.761494 3 1 0 -0.140467 -0.340492 2.405981 4 6 0 -0.301047 1.415329 1.279948 5 1 0 0.156424 2.026531 2.039751 6 6 0 -0.732648 2.147722 0.021249 7 1 0 -0.388893 1.605506 -0.855292 8 1 0 -1.817110 2.176238 -0.030241 9 6 0 -0.189342 3.586770 -0.030962 10 1 0 -0.536847 4.130238 0.843319 11 1 0 -0.602133 4.090079 -0.900338 12 6 0 1.327902 3.627092 -0.091006 13 1 0 1.811343 2.681547 -0.270683 14 6 0 2.058825 4.711984 0.051872 15 1 0 1.622817 5.677767 0.237896 16 1 0 3.130151 4.686577 -0.010795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075869 0.000000 3 H 1.073442 1.821092 0.000000 4 C 1.315928 2.097828 2.092043 0.000000 5 H 2.070609 3.044919 2.413518 1.077102 0.000000 6 C 2.515504 2.780430 3.496974 1.518882 2.208956 7 H 2.775046 2.724613 3.805854 2.145492 2.975888 8 H 2.894492 2.962376 3.883328 2.143368 2.863934 9 C 3.790442 4.249397 4.622172 2.538921 2.615675 10 H 4.057629 4.672223 4.752521 2.759887 2.517470 11 H 4.632417 4.916200 5.547508 3.463898 3.671207 12 C 4.235579 4.790478 4.912513 3.069998 2.911063 13 H 3.843178 4.325902 4.484062 2.910319 2.916489 14 C 5.424235 6.058681 5.992181 4.236166 3.844795 15 H 6.059038 6.718659 6.635450 4.791190 4.327645 16 H 5.992192 6.634970 6.466001 4.913268 4.485938 6 7 8 9 10 6 C 0.000000 7 H 1.086504 0.000000 8 H 1.086059 1.745351 0.000000 9 C 1.539080 2.155168 2.153888 0.000000 10 H 2.155112 3.046546 2.494052 1.086502 0.000000 11 H 2.153859 2.494114 2.428173 1.086062 1.745342 12 C 2.539095 2.760132 3.464069 1.518967 2.145556 13 H 2.615738 2.518069 3.671352 2.208990 2.975518 14 C 3.790607 4.057644 4.632453 2.515397 2.775307 15 H 4.249278 4.671760 4.915862 2.780012 2.724983 16 H 4.622556 4.752877 5.547754 3.497001 3.806035 11 12 13 14 15 11 H 0.000000 12 C 2.143457 0.000000 13 H 2.864489 1.077058 0.000000 14 C 2.893815 1.315923 2.070740 0.000000 15 H 2.960867 2.097717 3.044918 1.075845 0.000000 16 H 3.882917 2.092139 2.413906 1.073459 1.821088 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 -2.711600 -0.648253 -0.046783 2 1 0 -3.263675 -0.107733 -0.795478 3 1 0 -3.210447 -1.497414 0.380247 4 6 0 -1.500267 -0.293697 0.325544 5 1 0 -0.985960 -0.870559 1.075789 6 6 0 -0.737493 0.901166 -0.219874 7 1 0 -0.785429 0.903145 -1.305318 8 1 0 -1.208073 1.819562 0.118691 9 6 0 0.737505 0.900990 0.219614 10 1 0 0.785361 0.903564 1.305058 11 1 0 1.208397 1.819059 -0.119416 12 6 0 1.499994 -0.294488 -0.325089 13 1 0 0.984981 -0.872462 -1.073931 14 6 0 2.711830 -0.647984 0.046589 15 1 0 3.264278 -0.106011 0.793925 16 1 0 3.210755 -1.497555 -0.379576 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8480965 1.6676688 1.4952464 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 215.4225498619 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= 8.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000894 0.000006 Ang= 0.10 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) = -231.686515208 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 0.000160044 -0.001282380 -0.000433564 2 1 0.000223988 0.000789837 -0.000278614 3 1 0.000098306 0.000621363 0.000236905 4 6 0.000461042 0.000601342 0.000900270 5 1 -0.000817723 -0.000564641 0.000138260 6 6 -0.000543335 -0.001512031 -0.001400395 7 1 -0.000448641 -0.000062747 0.000434528 8 1 0.000123704 0.000217590 0.000948278 9 6 -0.000609179 0.001921136 0.000663937 10 1 0.000240938 0.000138501 -0.000560813 11 1 0.000721391 -0.000509426 -0.000428036 12 6 0.000526964 -0.000957245 -0.000234611 13 1 0.000138388 0.000800955 -0.000572443 14 6 0.000330698 0.001100645 0.000705589 15 1 -0.000525152 -0.000661017 0.000097045 16 1 -0.000081434 -0.000641882 -0.000216336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921136 RMS 0.000683931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394874 RMS 0.000440595 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= -5.27D-04 DEPred=-2.57D-04 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 1.1307D+00 1.2511D+00 Trust test= 2.05D+00 RLast= 4.17D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 0 Eigenvalues --- -0.00501 0.00237 0.00239 0.01185 0.01257 Eigenvalues --- 0.01493 0.02680 0.02681 0.02681 0.02756 Eigenvalues --- 0.03964 0.04399 0.05314 0.09142 0.09331 Eigenvalues --- 0.10176 0.12740 0.13182 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16117 0.18940 0.21943 Eigenvalues --- 0.22000 0.23223 0.27848 0.28519 0.30280 Eigenvalues --- 0.36933 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37460 Eigenvalues --- 0.53928 0.58505 Use linear search instead of GDIIS. RFO step: Lambda=-5.89643840D-03 EMin=-5.01385753D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14995773 RMS(Int)= 0.03411570 Iteration 2 RMS(Cart)= 0.05888680 RMS(Int)= 0.00126980 Iteration 3 RMS(Cart)= 0.00166933 RMS(Int)= 0.00055526 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00055526 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00038 0.00000 -0.00700 -0.00700 2.02610 R2 2.02851 -0.00004 0.00000 -0.00740 -0.00740 2.02111 R3 2.48674 -0.00026 0.00000 -0.00667 -0.00667 2.48008 R4 2.03543 -0.00057 0.00000 -0.01523 -0.01523 2.02019 R5 2.87027 0.00042 0.00000 0.04089 0.04089 2.91116 R6 2.05319 -0.00046 0.00000 -0.00842 -0.00842 2.04477 R7 2.05235 -0.00016 0.00000 -0.00541 -0.00541 2.04694 R8 2.90844 0.00139 0.00000 0.02402 0.02402 2.93246 R9 2.05319 -0.00046 0.00000 -0.00803 -0.00803 2.04516 R10 2.05236 -0.00017 0.00000 -0.00587 -0.00587 2.04649 R11 2.87043 0.00039 0.00000 0.03985 0.03985 2.91028 R12 2.03535 -0.00055 0.00000 -0.01398 -0.01398 2.02137 R13 2.48673 -0.00026 0.00000 -0.00492 -0.00492 2.48182 R14 2.03305 -0.00036 0.00000 -0.00670 -0.00670 2.02635 R15 2.02854 -0.00005 0.00000 -0.00739 -0.00739 2.02115 A1 2.02173 0.00096 0.00000 0.09896 0.09884 2.12057 A2 2.13399 -0.00058 0.00000 -0.05887 -0.05899 2.07500 A3 2.12747 -0.00038 0.00000 -0.04008 -0.04020 2.08726 A4 2.08555 -0.00006 0.00000 0.02389 0.02380 2.10934 A5 2.18051 -0.00078 0.00000 -0.09245 -0.09255 2.08796 A6 2.01711 0.00084 0.00000 0.06843 0.06832 2.08543 A7 1.91561 -0.00008 0.00000 0.00087 0.00099 1.91660 A8 1.91313 -0.00048 0.00000 -0.06995 -0.07149 1.84165 A9 1.95914 0.00021 0.00000 0.00641 0.00529 1.96443 A10 1.86583 0.00019 0.00000 0.09745 0.09829 1.96413 A11 1.90451 -0.00004 0.00000 0.01569 0.01578 1.92029 A12 1.90321 0.00021 0.00000 -0.04582 -0.04757 1.85565 A13 1.90444 -0.00003 0.00000 0.01587 0.01596 1.92040 A14 1.90317 0.00023 0.00000 -0.05114 -0.05279 1.85038 A15 1.95926 0.00018 0.00000 0.00815 0.00699 1.96625 A16 1.86582 0.00018 0.00000 0.09632 0.09727 1.96308 A17 1.91559 -0.00007 0.00000 0.00275 0.00282 1.91841 A18 1.91315 -0.00048 0.00000 -0.06748 -0.06908 1.84407 A19 2.01710 0.00084 0.00000 0.06808 0.06797 2.08507 A20 2.18024 -0.00074 0.00000 -0.08816 -0.08826 2.09197 A21 2.08583 -0.00010 0.00000 0.01995 0.01986 2.10569 A22 2.13384 -0.00056 0.00000 -0.05627 -0.05641 2.07743 A23 2.12762 -0.00040 0.00000 -0.04232 -0.04245 2.08517 A24 2.02173 0.00096 0.00000 0.09860 0.09846 2.12019 D1 -3.13576 0.00013 0.00000 0.03877 0.03895 -3.09681 D2 0.01219 0.00017 0.00000 0.06534 0.06516 0.07735 D3 0.00622 0.00008 0.00000 0.01027 0.01045 0.01667 D4 -3.12901 0.00012 0.00000 0.03684 0.03667 -3.09234 D5 -0.83763 0.00050 0.00000 0.23232 0.23242 -0.60522 D6 1.20665 0.00040 0.00000 0.31001 0.30911 1.51576 D7 -2.95877 0.00047 0.00000 0.20743 0.20787 -2.75090 D8 2.31010 0.00054 0.00000 0.25807 0.25840 2.56850 D9 -1.92881 0.00044 0.00000 0.33576 0.33510 -1.59371 D10 0.18896 0.00051 0.00000 0.23318 0.23386 0.42282 D11 -1.01855 0.00015 0.00000 0.07848 0.07804 -0.94051 D12 -3.05073 -0.00018 0.00000 -0.01704 -0.01686 -3.06759 D13 1.10894 0.00016 0.00000 0.09845 0.09786 1.20680 D14 3.13716 0.00014 0.00000 0.06218 0.06190 -3.08413 D15 1.10498 -0.00018 0.00000 -0.03334 -0.03300 1.07198 D16 -1.01854 0.00015 0.00000 0.08214 0.08173 -0.93681 D17 1.10489 -0.00018 0.00000 -0.03757 -0.03733 1.06757 D18 -0.92729 -0.00050 0.00000 -0.13309 -0.13222 -1.05951 D19 -3.05080 -0.00017 0.00000 -0.01760 -0.01750 -3.06830 D20 0.18742 0.00051 0.00000 0.22855 0.22919 0.41661 D21 -2.96027 0.00047 0.00000 0.20310 0.20349 -2.75678 D22 2.30854 0.00054 0.00000 0.25615 0.25650 2.56504 D23 -0.83915 0.00049 0.00000 0.23071 0.23080 -0.60835 D24 -1.93038 0.00044 0.00000 0.33502 0.33440 -1.59598 D25 1.20511 0.00039 0.00000 0.30957 0.30871 1.51382 D26 0.01211 0.00017 0.00000 0.06616 0.06597 0.07808 D27 -3.12906 0.00012 0.00000 0.03614 0.03595 -3.09311 D28 -3.13580 0.00013 0.00000 0.03992 0.04011 -3.09569 D29 0.00622 0.00007 0.00000 0.00990 0.01009 0.01631 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.642051 0.001800 NO RMS Displacement 0.178968 0.001200 NO Predicted change in Energy=-4.756868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398488 0.163067 1.479201 2 1 0 -0.609902 -0.412857 0.599910 3 1 0 -0.180823 -0.305923 2.415443 4 6 0 -0.376783 1.472225 1.389612 5 1 0 -0.129504 2.075744 2.236644 6 6 0 -0.753692 2.150960 0.059025 7 1 0 -0.421809 1.540956 -0.770781 8 1 0 -1.830596 2.264293 0.086351 9 6 0 -0.167599 3.582369 -0.065920 10 1 0 -0.451917 4.175668 0.793399 11 1 0 -0.556000 3.984417 -0.993442 12 6 0 1.364599 3.584618 -0.221259 13 1 0 1.855288 2.717474 -0.610441 14 6 0 2.051841 4.659603 0.090061 15 1 0 1.539588 5.498854 0.517941 16 1 0 3.110433 4.669833 -0.062291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072164 0.000000 3 H 1.069523 1.868610 0.000000 4 C 1.312400 2.057063 2.062169 0.000000 5 H 2.074706 3.017087 2.388920 1.069040 0.000000 6 C 2.468762 2.624193 3.452124 1.540520 2.266560 7 H 2.638473 2.394067 3.690672 2.161955 3.068558 8 H 2.899330 2.986799 3.840889 2.106996 2.748277 9 C 3.759299 4.074407 4.612608 2.571971 2.751940 10 H 4.071135 4.595319 4.773801 2.769425 2.568382 11 H 4.554282 4.677359 5.492565 3.467300 3.776028 12 C 4.207975 4.533517 4.947407 3.176401 3.248128 13 H 3.996386 4.164262 4.737368 3.245458 3.529463 14 C 5.305907 5.751058 5.920189 4.212650 4.005298 15 H 5.757671 6.290894 6.344743 4.543790 4.178216 16 H 5.916051 6.333494 6.459852 4.949080 4.744638 6 7 8 9 10 6 C 0.000000 7 H 1.082048 0.000000 8 H 1.083196 1.800715 0.000000 9 C 1.551789 2.174584 2.127457 0.000000 10 H 2.174814 3.064192 2.460493 1.082252 0.000000 11 H 2.123283 2.457252 2.397785 1.082956 1.800058 12 C 2.573148 2.769438 3.470902 1.540054 2.163007 13 H 2.752435 2.568087 3.778443 2.266411 3.069249 14 C 3.763677 4.072585 4.561890 2.471978 2.645313 15 H 4.083887 4.601395 4.691140 2.632166 2.406821 16 H 4.614206 4.771642 5.497498 3.453706 3.696855 11 12 13 14 15 11 H 0.000000 12 C 2.108272 0.000000 13 H 2.750663 1.069662 0.000000 14 C 2.903566 1.313321 2.073934 0.000000 15 H 2.994877 2.059450 3.018110 1.072300 0.000000 16 H 3.844421 2.061771 2.384862 1.069548 1.868555 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 -2.648609 -0.676438 -0.116247 2 1 0 -2.964245 -0.231724 -1.039360 3 1 0 -3.211158 -1.458420 0.348427 4 6 0 -1.528831 -0.268858 0.433635 5 1 0 -1.163671 -0.718683 1.332056 6 6 0 -0.751464 0.901161 -0.198789 7 1 0 -0.850886 0.868000 -1.275749 8 1 0 -1.179475 1.798989 0.230193 9 6 0 0.749120 0.901514 0.196553 10 1 0 0.848633 0.876260 1.273924 11 1 0 1.172278 1.798969 -0.237390 12 6 0 1.527949 -0.270153 -0.429857 13 1 0 1.160535 -0.727907 -1.324086 14 6 0 2.652223 -0.674033 0.115764 15 1 0 2.974772 -0.226141 1.035101 16 1 0 3.210884 -1.458499 -0.349472 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3186722 1.6914864 1.5342651 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 215.3951978103 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= 8.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000665 0.005318 -0.000214 Ang= 0.61 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=4722556. 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) = -231.681160350 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.005610203 0.006088068 0.005717325 2 1 -0.001019214 -0.008548189 0.004498865 3 1 -0.000399356 -0.009286963 -0.001536473 4 6 -0.002775883 -0.001603586 -0.022775254 5 1 -0.001323494 0.005605769 0.001336459 6 6 0.006144018 0.015595277 0.029084657 7 1 -0.005701096 -0.000344272 -0.000882086 8 1 -0.002715145 -0.004774410 -0.009151862 9 6 0.017253191 -0.023929618 -0.014035361 10 1 -0.002239971 0.003145779 -0.004166582 11 1 -0.005713205 0.008488110 0.003455598 12 6 -0.017728628 0.009500589 0.009407428 13 1 -0.002329678 -0.004193524 -0.003226561 14 6 0.002690564 -0.010231721 -0.000052808 15 1 0.007232252 0.006047332 -0.000745848 16 1 0.003015441 0.008441358 0.003072504 ------------------------------------------------------------------- Cartesian Forces: Max 0.029084657 RMS 0.009305389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017863885 RMS 0.005677207 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 DE= 5.35D-03 DEPred=-4.76D-03 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.00D+00 DXMaxT set to 5.65D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00237 0.00320 0.01231 0.01235 Eigenvalues --- 0.02671 0.02681 0.02684 0.02707 0.04080 Eigenvalues --- 0.04262 0.05507 0.05626 0.09059 0.09491 Eigenvalues --- 0.12676 0.13043 0.15409 0.15994 0.16000 Eigenvalues --- 0.16000 0.16072 0.16731 0.20959 0.22001 Eigenvalues --- 0.22194 0.24154 0.27882 0.28521 0.30427 Eigenvalues --- 0.36996 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37418 0.37469 Eigenvalues --- 0.53936 0.60615 RFO step: Lambda=-1.06735131D-03 EMin= 1.80493908D-03 Quartic linear search produced a step of -0.83885. Iteration 1 RMS(Cart)= 0.10296086 RMS(Int)= 0.00589988 Iteration 2 RMS(Cart)= 0.00870312 RMS(Int)= 0.00006388 Iteration 3 RMS(Cart)= 0.00004275 RMS(Int)= 0.00005751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02610 0.00110 0.00587 -0.00113 0.00474 2.03084 R2 2.02111 0.00265 0.00621 0.00030 0.00651 2.02762 R3 2.48008 0.01224 0.00559 0.00033 0.00592 2.48600 R4 2.02019 0.00392 0.01278 -0.00130 0.01148 2.03167 R5 2.91116 -0.00759 -0.03430 -0.00196 -0.03626 2.87490 R6 2.04477 -0.00088 0.00706 -0.00174 0.00532 2.05009 R7 2.04694 0.00197 0.00454 0.00097 0.00550 2.05245 R8 2.93246 -0.00119 -0.02015 0.00599 -0.01416 2.91830 R9 2.04516 -0.00100 0.00674 -0.00175 0.00499 2.05015 R10 2.04649 0.00224 0.00492 0.00097 0.00590 2.05239 R11 2.91028 -0.00792 -0.03343 -0.00215 -0.03557 2.87471 R12 2.02137 0.00350 0.01172 -0.00128 0.01045 2.03182 R13 2.48182 0.01079 0.00412 0.00019 0.00431 2.48613 R14 2.02635 0.00098 0.00562 -0.00108 0.00454 2.03089 R15 2.02115 0.00263 0.00620 0.00025 0.00645 2.02760 A1 2.12057 -0.01249 -0.08291 0.00243 -0.08049 2.04008 A2 2.07500 0.00676 0.04948 -0.00143 0.04805 2.12305 A3 2.08726 0.00578 0.03372 -0.00093 0.03279 2.12006 A4 2.10934 -0.00482 -0.01996 -0.00129 -0.02123 2.08811 A5 2.08796 0.01786 0.07764 0.00165 0.07931 2.16726 A6 2.08543 -0.01304 -0.05731 -0.00038 -0.05767 2.02776 A7 1.91660 -0.00034 -0.00083 -0.00197 -0.00282 1.91378 A8 1.84165 0.00385 0.05997 -0.00069 0.05939 1.90104 A9 1.96443 -0.00195 -0.00444 -0.00034 -0.00467 1.95976 A10 1.96413 -0.00527 -0.08245 -0.00223 -0.08471 1.87942 A11 1.92029 0.00034 -0.01324 0.00139 -0.01185 1.90845 A12 1.85565 0.00341 0.03990 0.00385 0.04397 1.89961 A13 1.92040 0.00045 -0.01339 0.00145 -0.01195 1.90846 A14 1.85038 0.00416 0.04429 0.00460 0.04909 1.89947 A15 1.96625 -0.00255 -0.00587 -0.00075 -0.00651 1.95975 A16 1.96308 -0.00539 -0.08159 -0.00203 -0.08366 1.87942 A17 1.91841 -0.00021 -0.00236 -0.00226 -0.00464 1.91377 A18 1.84407 0.00357 0.05794 -0.00095 0.05712 1.90119 A19 2.08507 -0.01273 -0.05702 -0.00026 -0.05726 2.02781 A20 2.09197 0.01688 0.07404 0.00151 0.07557 2.16755 A21 2.10569 -0.00414 -0.01666 -0.00128 -0.01792 2.08777 A22 2.07743 0.00637 0.04732 -0.00145 0.04587 2.12330 A23 2.08517 0.00604 0.03561 -0.00095 0.03465 2.11982 A24 2.12019 -0.01236 -0.08260 0.00248 -0.08012 2.04007 D1 -3.09681 -0.00155 -0.03267 0.00518 -0.02752 -3.12433 D2 0.07735 -0.00178 -0.05466 0.00614 -0.04848 0.02887 D3 0.01667 0.00002 -0.00877 0.00794 -0.00086 0.01581 D4 -3.09234 -0.00021 -0.03076 0.00890 -0.02183 -3.11417 D5 -0.60522 0.00180 -0.19496 0.14907 -0.04588 -0.65110 D6 1.51576 -0.00240 -0.25930 0.14492 -0.11426 1.40149 D7 -2.75090 0.00297 -0.17437 0.14894 -0.02549 -2.77639 D8 2.56850 0.00143 -0.21676 0.15003 -0.06676 2.50174 D9 -1.59371 -0.00277 -0.28110 0.14589 -0.13514 -1.72885 D10 0.42282 0.00260 -0.19617 0.14991 -0.04637 0.37645 D11 -0.94051 -0.00341 -0.06546 -0.05760 -0.12305 -1.06356 D12 -3.06759 0.00030 0.01414 -0.05877 -0.04463 -3.11221 D13 1.20680 -0.00515 -0.08209 -0.05998 -0.14206 1.06475 D14 -3.08413 -0.00184 -0.05192 -0.05583 -0.10776 3.09130 D15 1.07198 0.00186 0.02768 -0.05700 -0.02934 1.04264 D16 -0.93681 -0.00359 -0.06856 -0.05822 -0.12677 -1.06358 D17 1.06757 0.00223 0.03131 -0.05631 -0.02500 1.04257 D18 -1.05951 0.00594 0.11092 -0.05748 0.05342 -1.00609 D19 -3.06830 0.00049 0.01468 -0.05869 -0.04401 -3.11231 D20 0.41661 0.00282 -0.19226 0.14964 -0.04273 0.37388 D21 -2.75678 0.00319 -0.17070 0.14863 -0.02213 -2.77891 D22 2.56504 0.00145 -0.21517 0.14933 -0.06587 2.49917 D23 -0.60835 0.00181 -0.19361 0.14832 -0.04528 -0.65363 D24 -1.59598 -0.00299 -0.28052 0.14508 -0.13536 -1.73134 D25 1.51382 -0.00262 -0.25896 0.14407 -0.11477 1.39905 D26 0.07808 -0.00181 -0.05534 0.00599 -0.04931 0.02876 D27 -3.09311 -0.00017 -0.03016 0.00899 -0.02114 -3.11424 D28 -3.09569 -0.00160 -0.03365 0.00498 -0.02870 -3.12439 D29 0.01631 0.00005 -0.00847 0.00798 -0.00052 0.01579 Item Value Threshold Converged? Maximum Force 0.017864 0.000450 NO RMS Force 0.005677 0.000300 NO Maximum Displacement 0.305310 0.001800 NO RMS Displacement 0.106040 0.001200 NO Predicted change in Energy=-1.021846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.346474 0.166720 1.480401 2 1 0 -0.664949 -0.501825 0.701593 3 1 0 -0.036786 -0.279008 2.405973 4 6 0 -0.334639 1.470898 1.308341 5 1 0 0.005336 2.109100 2.103946 6 6 0 -0.792046 2.169266 0.036525 7 1 0 -0.501127 1.581175 -0.827445 8 1 0 -1.876167 2.234798 0.041121 9 6 0 -0.206955 3.592563 -0.092896 10 1 0 -0.539849 4.195581 0.745282 11 1 0 -0.591436 4.048457 -1.000584 12 6 0 1.313256 3.588513 -0.148358 13 1 0 1.774603 2.664997 -0.448878 14 6 0 2.066084 4.630244 0.132463 15 1 0 1.640474 5.564260 0.450985 16 1 0 3.135311 4.585564 0.054984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074672 0.000000 3 H 1.072969 1.830067 0.000000 4 C 1.315532 2.090187 2.087027 0.000000 5 H 2.070125 3.038552 2.407499 1.075114 0.000000 6 C 2.508685 2.755575 3.489805 1.521333 2.216679 7 H 2.711227 2.589147 3.759106 2.145101 3.021301 8 H 2.947614 3.064698 3.910890 2.136749 2.794834 9 C 3.772417 4.195829 4.611113 2.545826 2.659294 10 H 4.099942 4.699275 4.799262 2.789811 2.548843 11 H 4.613369 4.858794 5.535270 3.469998 3.708820 12 C 4.137176 4.622399 4.827519 3.053166 2.995362 13 H 3.802956 4.159779 4.483131 2.993759 3.155350 14 C 5.249802 5.841283 5.804452 4.138553 3.806520 15 H 5.843039 6.494241 6.385841 4.625121 4.164624 16 H 5.803518 6.382915 6.265254 4.828312 4.486409 6 7 8 9 10 6 C 0.000000 7 H 1.084863 0.000000 8 H 1.086109 1.752816 0.000000 9 C 1.544298 2.161431 2.155865 0.000000 10 H 2.161457 3.051244 2.475128 1.084892 0.000000 11 H 2.155736 2.474998 2.454596 1.086076 1.752812 12 C 2.545730 2.789723 3.469995 1.521229 2.145023 13 H 2.658769 2.548908 3.708543 2.216681 3.020827 14 C 3.772867 4.099856 4.613876 2.508840 2.712078 15 H 4.197013 4.699554 4.860049 2.756155 2.591081 16 H 4.611179 4.798825 5.535450 3.489794 3.759708 11 12 13 14 15 11 H 0.000000 12 C 2.136747 0.000000 13 H 2.795797 1.075191 0.000000 14 C 2.946979 1.315604 2.070052 0.000000 15 H 3.063679 2.090421 3.038663 1.074703 0.000000 16 H 3.910416 2.086946 2.407069 1.072961 1.830083 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 -2.623386 -0.719895 -0.079778 2 1 0 -3.112934 -0.263806 -0.920757 3 1 0 -3.111367 -1.565145 0.365967 4 6 0 -1.478447 -0.265532 0.382060 5 1 0 -1.008905 -0.756359 1.215420 6 6 0 -0.751047 0.946796 -0.179728 7 1 0 -0.862850 0.971797 -1.258525 8 1 0 -1.207142 1.847732 0.220178 9 6 0 0.750993 0.946748 0.179065 10 1 0 0.862816 0.973225 1.257854 11 1 0 1.207282 1.846991 -0.222088 12 6 0 1.477838 -0.266595 -0.380962 13 1 0 1.006860 -0.759954 -1.212113 14 6 0 2.623998 -0.719451 0.079529 15 1 0 3.115487 -0.261213 0.918245 16 1 0 3.111064 -1.565699 -0.365305 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9855883 1.7464191 1.5435305 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 215.8895723700 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000136 -0.000136 -0.000003 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000502 -0.005648 0.000223 Ang= -0.65 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) = -231.687847748 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001189317 0.000645213 0.000233243 2 1 -0.000020408 -0.000997995 0.000541440 3 1 0.000023525 -0.001084212 -0.000301653 4 6 -0.000688987 0.000489034 -0.002911302 5 1 -0.001115318 0.000970418 0.000608276 6 6 0.001576268 0.001209631 0.003434411 7 1 -0.001059340 -0.000379095 -0.000198750 8 1 -0.000004032 0.000291547 -0.000570827 9 6 0.002688199 -0.002740405 -0.000729858 10 1 -0.000335164 0.000861508 -0.000670376 11 1 -0.000599435 -0.000049120 0.000181705 12 6 -0.002680010 0.000779262 0.000726534 13 1 -0.000366844 -0.000423578 -0.001475304 14 6 0.000210469 -0.001216797 0.000651901 15 1 0.000899971 0.000652869 -0.000005007 16 1 0.000281789 0.000991722 0.000485567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003434411 RMS 0.001171775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001724129 RMS 0.000731960 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= -1.33D-03 DEPred=-1.02D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-01 DXNew= 9.5084D-01 2.0504D+00 Trust test= 1.30D+00 RLast= 6.83D-01 DXMaxT set to 9.51D-01 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -3.15523 0.00000 0.00237 0.00305 0.01252 Eigenvalues --- 0.01257 0.02681 0.02681 0.02698 0.02767 Eigenvalues --- 0.03992 0.04277 0.05324 0.06137 0.09141 Eigenvalues --- 0.09550 0.12726 0.13107 0.15849 0.15999 Eigenvalues --- 0.16000 0.16000 0.16077 0.18816 0.21976 Eigenvalues --- 0.22000 0.23199 0.27364 0.28519 0.30105 Eigenvalues --- 0.36257 0.37205 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37289 0.37438 Eigenvalues --- 0.53900 0.54371 RFO step: Lambda=-3.15524144D+00 EMin=-3.15523155D+00 I= 1 Eig= -3.16D+00 Dot1= 3.35D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.35D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.42D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.21472498 RMS(Int)= 0.01561323 Iteration 2 RMS(Cart)= 0.03565742 RMS(Int)= 0.00052117 Iteration 3 RMS(Cart)= 0.00066519 RMS(Int)= 0.00030395 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00030395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03084 0.00023 0.00000 0.04205 0.04205 2.07288 R2 2.02762 0.00020 0.00000 0.01641 0.01641 2.04403 R3 2.48600 0.00148 0.00000 0.10614 0.10614 2.59214 R4 2.03167 0.00067 0.00000 0.08450 0.08450 2.11617 R5 2.87490 -0.00172 0.00000 -0.15145 -0.15145 2.72345 R6 2.05009 0.00008 0.00000 0.03819 0.03819 2.08828 R7 2.05245 0.00002 0.00000 0.01290 0.01290 2.06535 R8 2.91830 -0.00095 0.00000 -0.16197 -0.16197 2.75633 R9 2.05015 0.00006 0.00000 0.03695 0.03695 2.08709 R10 2.05239 0.00004 0.00000 0.01460 0.01460 2.06699 R11 2.87471 -0.00167 0.00000 -0.14511 -0.14511 2.72959 R12 2.03182 0.00062 0.00000 0.07911 0.07911 2.11093 R13 2.48613 0.00138 0.00000 0.09968 0.09968 2.58581 R14 2.03089 0.00021 0.00000 0.03908 0.03908 2.06997 R15 2.02760 0.00020 0.00000 0.01786 0.01786 2.04546 A1 2.04008 -0.00148 0.00000 -0.17798 -0.17798 1.86210 A2 2.12305 0.00075 0.00000 0.09704 0.09704 2.22008 A3 2.12006 0.00073 0.00000 0.08095 0.08095 2.20100 A4 2.08811 -0.00016 0.00000 -0.00772 -0.00773 2.08038 A5 2.16726 0.00161 0.00000 0.17227 0.17226 2.33953 A6 2.02776 -0.00145 0.00000 -0.16450 -0.16451 1.86325 A7 1.91378 0.00025 0.00000 0.02369 0.02335 1.93713 A8 1.90104 0.00048 0.00000 0.06971 0.06974 1.97078 A9 1.95976 -0.00065 0.00000 -0.06052 -0.05996 1.89980 A10 1.87942 -0.00050 0.00000 -0.05167 -0.05228 1.82714 A11 1.90845 0.00014 0.00000 0.01261 0.01284 1.92129 A12 1.89961 0.00029 0.00000 0.00612 0.00709 1.90670 A13 1.90846 0.00014 0.00000 0.01136 0.01158 1.92004 A14 1.89947 0.00031 0.00000 0.00653 0.00745 1.90693 A15 1.95975 -0.00065 0.00000 -0.05868 -0.05814 1.90161 A16 1.87942 -0.00051 0.00000 -0.05167 -0.05226 1.82716 A17 1.91377 0.00025 0.00000 0.02387 0.02353 1.93730 A18 1.90119 0.00047 0.00000 0.06845 0.06848 1.96967 A19 2.02781 -0.00144 0.00000 -0.16391 -0.16392 1.86390 A20 2.16755 0.00156 0.00000 0.16567 0.16567 2.33322 A21 2.08777 -0.00012 0.00000 -0.00172 -0.00172 2.08605 A22 2.12330 0.00072 0.00000 0.09309 0.09309 2.21639 A23 2.11982 0.00076 0.00000 0.08457 0.08457 2.20439 A24 2.04007 -0.00148 0.00000 -0.17766 -0.17766 1.86241 D1 -3.12433 -0.00013 0.00000 -0.01962 -0.01951 3.13935 D2 0.02887 -0.00013 0.00000 -0.02257 -0.02269 0.00618 D3 0.01581 -0.00016 0.00000 -0.01776 -0.01765 -0.00184 D4 -3.11417 -0.00016 0.00000 -0.02072 -0.02083 -3.13500 D5 -0.65110 0.00073 0.00000 0.01796 0.01750 -0.63359 D6 1.40149 0.00054 0.00000 0.00977 0.01036 1.41186 D7 -2.77639 0.00082 0.00000 0.02602 0.02563 -2.75076 D8 2.50174 0.00073 0.00000 0.01423 0.01394 2.51569 D9 -1.72885 0.00054 0.00000 0.00605 0.00680 -1.72205 D10 0.37645 0.00081 0.00000 0.02229 0.02207 0.39852 D11 -1.06356 -0.00022 0.00000 -0.02748 -0.02755 -1.09111 D12 -3.11221 0.00014 0.00000 0.02443 0.02447 -3.08775 D13 1.06475 -0.00023 0.00000 -0.02843 -0.02845 1.03630 D14 3.09130 -0.00019 0.00000 -0.02594 -0.02604 3.06526 D15 1.04264 0.00016 0.00000 0.02597 0.02598 1.06862 D16 -1.06358 -0.00021 0.00000 -0.02689 -0.02694 -1.09052 D17 1.04257 0.00017 0.00000 0.02551 0.02552 1.06809 D18 -1.00609 0.00052 0.00000 0.07742 0.07753 -0.92855 D19 -3.11231 0.00015 0.00000 0.02455 0.02461 -3.08769 D20 0.37388 0.00081 0.00000 0.02269 0.02250 0.39638 D21 -2.77891 0.00082 0.00000 0.02646 0.02610 -2.75281 D22 2.49917 0.00073 0.00000 0.01440 0.01412 2.51329 D23 -0.65363 0.00073 0.00000 0.01817 0.01772 -0.63590 D24 -1.73134 0.00053 0.00000 0.00560 0.00633 -1.72502 D25 1.39905 0.00054 0.00000 0.00937 0.00993 1.40898 D26 0.02876 -0.00013 0.00000 -0.02249 -0.02261 0.00616 D27 -3.11424 -0.00016 0.00000 -0.02071 -0.02082 -3.13506 D28 -3.12439 -0.00013 0.00000 -0.01952 -0.01940 3.13939 D29 0.01579 -0.00016 0.00000 -0.01774 -0.01762 -0.00183 Item Value Threshold Converged? Maximum Force 0.001724 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.668417 0.001800 NO RMS Displacement 0.239367 0.001200 NO Predicted change in Energy=-5.712146D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152973 0.265030 1.497502 2 1 0 -0.360082 -0.626839 0.893423 3 1 0 0.228377 -0.084791 2.447331 4 6 0 -0.337024 1.574586 1.133153 5 1 0 -0.081080 2.385484 1.861818 6 6 0 -0.828489 2.224232 -0.055731 7 1 0 -0.514982 1.677889 -0.963699 8 1 0 -1.919933 2.246117 -0.108494 9 6 0 -0.317915 3.590061 -0.091749 10 1 0 -0.696459 4.158053 0.776515 11 1 0 -0.731110 4.106829 -0.962740 12 6 0 1.125997 3.551237 -0.095261 13 1 0 1.420892 2.546332 -0.483864 14 6 0 2.096452 4.450365 0.254279 15 1 0 1.947049 5.463091 0.644061 16 1 0 3.165918 4.293628 0.196908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096921 0.000000 3 H 1.081655 1.747778 0.000000 4 C 1.371700 2.214560 2.190953 0.000000 5 H 2.152724 3.176433 2.557509 1.119829 0.000000 6 C 2.589851 3.041201 3.565651 1.441188 2.064368 7 H 2.860897 2.963894 3.910850 2.106925 2.944913 8 H 3.102591 3.419188 4.071929 2.120906 2.698691 9 C 3.689005 4.330657 4.499989 2.358578 2.307276 10 H 3.996352 4.798126 4.652814 2.632620 2.167619 11 H 4.598527 5.098099 5.488067 3.310638 3.371008 12 C 3.869343 4.543374 4.526721 2.748924 2.578017 13 H 3.406934 3.890733 4.115435 2.578624 2.789985 14 C 4.911471 5.676361 5.372786 3.868376 3.404344 15 H 5.670828 6.517076 6.081498 4.536151 3.881739 16 H 5.379237 6.093341 5.732723 4.532146 4.117759 6 7 8 9 10 6 C 0.000000 7 H 1.105072 0.000000 8 H 1.092937 1.740157 0.000000 9 C 1.458585 2.110813 2.091154 0.000000 10 H 2.109438 3.035210 2.436315 1.104443 0.000000 11 H 2.091966 2.438537 2.367548 1.093803 1.740355 12 C 2.362736 2.637504 3.313789 1.444438 2.109399 13 H 2.312306 2.175326 3.375225 2.065569 2.944380 14 C 3.688774 3.998710 4.595830 2.586315 2.856313 15 H 4.322444 4.793146 5.086138 3.029805 2.951068 16 H 4.505720 4.662416 5.491034 3.565869 3.907977 11 12 13 14 15 11 H 0.000000 12 C 2.123687 0.000000 13 H 2.701034 1.117054 0.000000 14 C 3.097460 1.368354 2.150948 0.000000 15 H 3.404965 2.208146 3.171205 1.095383 0.000000 16 H 4.070197 2.190385 2.561564 1.082413 1.747351 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 -2.455993 -0.873683 -0.026207 2 1 0 -3.149086 -0.660808 -0.849337 3 1 0 -2.824977 -1.761842 0.468770 4 6 0 -1.336078 -0.161408 0.320225 5 1 0 -0.721657 -0.499986 1.193076 6 6 0 -0.701329 1.023216 -0.200144 7 1 0 -0.781486 1.063906 -1.301554 8 1 0 -1.173329 1.946082 0.146331 9 6 0 0.701244 1.020878 0.200177 10 1 0 0.780090 1.059390 1.301129 11 1 0 1.176304 1.943924 -0.144364 12 6 0 1.336514 -0.166158 -0.323059 13 1 0 0.723183 -0.503375 -1.193646 14 6 0 2.455186 -0.871964 0.027373 15 1 0 3.142066 -0.651723 0.851724 16 1 0 2.831629 -1.760845 -0.462319 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9064108 2.0039472 1.6730941 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 219.8214365500 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= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000036 -0.007223 0.000015 Ang= 0.83 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=4723037. 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) = -231.647399212 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 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 -0.009455041 0.029465877 -0.022664495 2 1 -0.002311054 0.021301016 -0.006382647 3 1 -0.000438924 0.019191329 0.001145621 4 6 0.024975576 -0.054086158 0.086294145 5 1 -0.002158355 -0.032213324 -0.003350644 6 6 -0.039367579 -0.043219563 -0.051719355 7 1 -0.003451244 0.005622979 0.007658163 8 1 0.002104170 -0.003430232 0.005410700 9 6 -0.032929301 0.069706015 0.004896178 10 1 0.002507947 -0.005003930 -0.008032213 11 1 0.006971344 -0.000013307 0.000468335 12 6 0.098607510 0.007825804 -0.006815257 13 1 0.012167208 0.027435006 0.008774283 14 6 -0.032757136 -0.012562150 -0.004610686 15 1 -0.015795847 -0.013895597 -0.004546461 16 1 -0.008669272 -0.016123764 -0.006525667 ------------------------------------------------------------------- Cartesian Forces: Max 0.098607510 RMS 0.028738909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075837586 RMS 0.021408883 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 ITU= 0 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00347 0.01326 0.01330 Eigenvalues --- 0.02681 0.02681 0.02700 0.02739 0.04196 Eigenvalues --- 0.04638 0.05237 0.05350 0.08649 0.09249 Eigenvalues --- 0.12427 0.12854 0.14580 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.16997 0.21218 0.21775 Eigenvalues --- 0.22001 0.22793 0.28518 0.29072 0.34516 Eigenvalues --- 0.36616 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37310 0.38454 Eigenvalues --- 0.53939 0.59696 RFO step: Lambda=-2.45175184D-03 EMin= 2.42596080D-06 Quartic linear search produced a step of -0.95893. Iteration 1 RMS(Cart)= 0.19264746 RMS(Int)= 0.03112146 Iteration 2 RMS(Cart)= 0.05684949 RMS(Int)= 0.00104662 Iteration 3 RMS(Cart)= 0.00148289 RMS(Int)= 0.00008584 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00008584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07288 -0.01337 -0.04032 -0.00182 -0.04214 2.03074 R2 2.04403 -0.00536 -0.01574 0.00095 -0.01479 2.02924 R3 2.59214 -0.07584 -0.10178 0.00325 -0.09853 2.49361 R4 2.11617 -0.02600 -0.08103 -0.00097 -0.08200 2.03417 R5 2.72345 0.05639 0.14523 -0.00589 0.13934 2.86279 R6 2.08828 -0.01005 -0.03662 -0.00367 -0.04029 2.04799 R7 2.06535 -0.00243 -0.01237 0.00133 -0.01104 2.05431 R8 2.75633 0.06466 0.15532 0.01155 0.16687 2.92319 R9 2.08709 -0.00975 -0.03543 -0.00373 -0.03916 2.04793 R10 2.06699 -0.00301 -0.01400 0.00139 -0.01261 2.05438 R11 2.72959 0.05376 0.13915 -0.00621 0.13294 2.86253 R12 2.11093 -0.02452 -0.07586 -0.00110 -0.07696 2.03397 R13 2.58581 -0.07257 -0.09559 0.00283 -0.09276 2.49305 R14 2.06997 -0.01231 -0.03748 -0.00176 -0.03924 2.03074 R15 2.04546 -0.00588 -0.01713 0.00087 -0.01626 2.02920 A1 1.86210 0.02495 0.17067 -0.00279 0.16788 2.02998 A2 2.22008 -0.01216 -0.09305 0.00160 -0.09145 2.12863 A3 2.20100 -0.01280 -0.07762 0.00119 -0.07643 2.12457 A4 2.08038 -0.00665 0.00741 -0.00507 0.00233 2.08272 A5 2.33953 -0.02761 -0.16519 0.00932 -0.15587 2.18365 A6 1.86325 0.03426 0.15775 -0.00426 0.15349 2.01674 A7 1.93713 -0.00538 -0.02239 -0.00269 -0.02514 1.91199 A8 1.97078 -0.01401 -0.06687 0.00340 -0.06377 1.90700 A9 1.89980 0.02688 0.05749 -0.00067 0.05678 1.95659 A10 1.82714 0.00420 0.05013 -0.01234 0.03761 1.86475 A11 1.92129 -0.00978 -0.01231 0.00116 -0.01107 1.91022 A12 1.90670 -0.00346 -0.00680 0.01113 0.00431 1.91101 A13 1.92004 -0.00937 -0.01111 0.00129 -0.00972 1.91032 A14 1.90693 -0.00324 -0.00715 0.01278 0.00561 1.91254 A15 1.90161 0.02602 0.05575 -0.00158 0.05414 1.95575 A16 1.82716 0.00408 0.05011 -0.01198 0.03792 1.86508 A17 1.93730 -0.00525 -0.02257 -0.00322 -0.02583 1.91147 A18 1.96967 -0.01374 -0.06567 0.00277 -0.06321 1.90647 A19 1.86390 0.03375 0.15718 -0.00408 0.15310 2.01699 A20 2.33322 -0.02673 -0.15887 0.00891 -0.14995 2.18326 A21 2.08605 -0.00702 0.00165 -0.00484 -0.00319 2.08286 A22 2.21639 -0.01171 -0.08927 0.00131 -0.08795 2.12843 A23 2.20439 -0.01309 -0.08110 0.00138 -0.07971 2.12467 A24 1.86241 0.02480 0.17036 -0.00270 0.16766 2.03008 D1 3.13935 0.00046 0.01870 0.00496 0.02370 -3.12014 D2 0.00618 0.00086 0.02175 0.00702 0.02874 0.03493 D3 -0.00184 0.00001 0.01692 0.00879 0.02574 0.02390 D4 -3.13500 0.00041 0.01997 0.01084 0.03079 -3.10421 D5 -0.63359 0.00413 -0.01679 0.27974 0.26282 -0.37077 D6 1.41186 -0.00326 -0.00994 0.26453 0.25470 1.66655 D7 -2.75076 0.00205 -0.02458 0.28044 0.25582 -2.49493 D8 2.51569 0.00460 -0.01337 0.28162 0.26816 2.78385 D9 -1.72205 -0.00279 -0.00652 0.26641 0.26004 -1.46201 D10 0.39852 0.00252 -0.02116 0.28232 0.26116 0.65969 D11 -1.09111 0.00058 0.02641 -0.05531 -0.02897 -1.12008 D12 -3.08775 0.00264 -0.02346 -0.04881 -0.07227 3.12317 D13 1.03630 0.00489 0.02728 -0.05949 -0.03235 1.00395 D14 3.06526 -0.00389 0.02497 -0.05228 -0.02732 3.03794 D15 1.06862 -0.00183 -0.02491 -0.04578 -0.07063 0.99800 D16 -1.09052 0.00042 0.02583 -0.05646 -0.03071 -1.12123 D17 1.06809 -0.00161 -0.02447 -0.04437 -0.06876 0.99932 D18 -0.92855 0.00045 -0.07435 -0.03787 -0.11206 -1.04062 D19 -3.08769 0.00270 -0.02360 -0.04854 -0.07215 3.12334 D20 0.39638 0.00243 -0.02157 0.28163 0.26006 0.65645 D21 -2.75281 0.00196 -0.02503 0.27973 0.25467 -2.49814 D22 2.51329 0.00455 -0.01354 0.28016 0.26652 2.77981 D23 -0.63590 0.00408 -0.01700 0.27827 0.26112 -0.37478 D24 -1.72502 -0.00271 -0.00607 0.26466 0.25875 -1.46626 D25 1.40898 -0.00318 -0.00952 0.26276 0.25336 1.66234 D26 0.00616 0.00085 0.02168 0.00675 0.02840 0.03456 D27 -3.13506 0.00042 0.01997 0.01097 0.03091 -3.10416 D28 3.13939 0.00046 0.01861 0.00467 0.02331 -3.12048 D29 -0.00183 0.00003 0.01690 0.00890 0.02582 0.02399 Item Value Threshold Converged? Maximum Force 0.075838 0.000450 NO RMS Force 0.021409 0.000300 NO Maximum Displacement 0.554492 0.001800 NO RMS Displacement 0.203657 0.001200 NO Predicted change in Energy=-4.007197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153101 0.273771 1.478659 2 1 0 -0.267227 -0.427004 0.671998 3 1 0 0.164127 -0.132447 2.420712 4 6 0 -0.391559 1.562303 1.323549 5 1 0 -0.244407 2.229645 2.155243 6 6 0 -0.884995 2.209554 0.045826 7 1 0 -0.660989 1.565801 -0.796740 8 1 0 -1.966803 2.307908 0.088206 9 6 0 -0.248884 3.600518 -0.185355 10 1 0 -0.559173 4.275000 0.604101 11 1 0 -0.615981 4.018317 -1.119450 12 6 0 1.263821 3.534102 -0.228830 13 1 0 1.676914 2.665960 -0.712736 14 6 0 2.077566 4.450108 0.260269 15 1 0 1.711210 5.323398 0.768161 16 1 0 3.144119 4.364369 0.169840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074622 0.000000 3 H 1.073830 1.825057 0.000000 4 C 1.319559 2.096979 2.093975 0.000000 5 H 2.071605 3.042749 2.411816 1.076436 0.000000 6 C 2.517129 2.779419 3.496528 1.514922 2.204631 7 H 2.665470 2.506694 3.730531 2.137342 3.054248 8 H 3.059508 3.272479 3.992090 2.136210 2.691731 9 C 3.720936 4.117806 4.571345 2.539974 2.712510 10 H 4.115773 4.711548 4.821704 2.811481 2.586232 11 H 4.581054 4.805392 5.510913 3.471400 3.749804 12 C 3.943722 4.341194 4.655425 3.006352 3.108080 13 H 3.724746 3.906866 4.465210 3.105333 3.479532 14 C 4.888982 5.427136 5.415587 3.945448 3.730006 15 H 5.429475 6.081989 5.906830 4.344643 3.914044 16 H 5.414579 5.903110 5.845352 4.656569 4.470009 6 7 8 9 10 6 C 0.000000 7 H 1.083749 0.000000 8 H 1.087096 1.743273 0.000000 9 C 1.546888 2.164184 2.167238 0.000000 10 H 2.164232 3.051635 2.473261 1.083719 0.000000 11 H 2.168377 2.474066 2.491716 1.087129 1.743485 12 C 2.539148 2.810983 3.470013 1.514786 2.136822 13 H 2.710553 2.585188 3.747850 2.204592 3.053384 14 C 3.720597 4.115359 4.579907 2.516497 2.664822 15 H 4.118018 4.711239 4.804508 2.778395 2.506131 16 H 4.570817 4.821318 5.509739 3.496013 3.729738 11 12 13 14 15 11 H 0.000000 12 C 2.135726 0.000000 13 H 2.692889 1.076328 0.000000 14 C 3.057003 1.319267 2.071339 0.000000 15 H 3.268353 2.096599 3.042402 1.074619 0.000000 16 H 3.990035 2.093754 2.411685 1.073808 1.825090 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 -2.441176 -0.850342 -0.124814 2 1 0 -2.842715 -0.556435 -1.077284 3 1 0 -2.902776 -1.698427 0.345066 4 6 0 -1.438183 -0.204854 0.439622 5 1 0 -1.056068 -0.547919 1.385670 6 6 0 -0.762024 1.024850 -0.131013 7 1 0 -0.945485 1.077425 -1.197826 8 1 0 -1.205277 1.914603 0.309039 9 6 0 0.762688 1.024678 0.129974 10 1 0 0.946265 1.077979 1.196700 11 1 0 1.207963 1.912815 -0.311380 12 6 0 1.436997 -0.206773 -0.438721 13 1 0 1.052215 -0.553010 -1.382408 14 6 0 2.441418 -0.850048 0.125016 15 1 0 2.845640 -0.552452 1.075199 16 1 0 2.901919 -1.699647 -0.343156 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7171837 1.9305563 1.6450132 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 217.0092463366 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000121 0.001902 0.000072 Ang= 0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000001 0.009534 0.000035 Ang= -1.09 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) = -231.690110613 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 -0.000454303 0.004500784 -0.001182168 2 1 -0.000395781 -0.000114577 -0.000089633 3 1 0.000546490 0.000405071 -0.000570525 4 6 0.000258115 -0.003100842 0.001190428 5 1 -0.001421040 0.000120423 0.000206645 6 6 0.001581515 -0.001454474 -0.000181246 7 1 0.000258984 -0.000864297 -0.000937135 8 1 0.000463612 0.001911126 0.000631036 9 6 0.001347637 0.000420968 0.001939510 10 1 -0.000345930 0.000886069 0.000915377 11 1 -0.000372443 -0.002131722 -0.000438955 12 6 0.002437555 0.002015127 0.000427679 13 1 -0.000335542 0.000445184 -0.001334326 14 6 -0.002989970 -0.002935763 -0.000985358 15 1 -0.000122753 0.000315045 -0.000216886 16 1 -0.000456145 -0.000418121 0.000625557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004500784 RMS 0.001374810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004950042 RMS 0.001068830 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= -2.26D-03 DEPred=-4.01D-03 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 9.69D-01 DXNew= 1.5991D+00 2.9076D+00 Trust test= 5.65D-01 RLast= 9.69D-01 DXMaxT set to 1.60D+00 ITU= 1 0 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00127 0.00237 0.01255 0.01262 Eigenvalues --- 0.02384 0.02681 0.02681 0.02709 0.03975 Eigenvalues --- 0.04273 0.05241 0.05307 0.09151 0.09596 Eigenvalues --- 0.12161 0.12729 0.13277 0.15999 0.16000 Eigenvalues --- 0.16000 0.16075 0.16388 0.20652 0.21942 Eigenvalues --- 0.22001 0.22996 0.28515 0.28556 0.34702 Eigenvalues --- 0.36257 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37330 0.39341 Eigenvalues --- 0.53949 0.66806 RFO step: Lambda=-7.61475180D-04 EMin= 2.36732451D-05 Quartic linear search produced a step of 0.55192. Iteration 1 RMS(Cart)= 0.15216108 RMS(Int)= 0.02735623 Iteration 2 RMS(Cart)= 0.05319876 RMS(Int)= 0.00085107 Iteration 3 RMS(Cart)= 0.00122055 RMS(Int)= 0.00001081 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03074 0.00018 -0.00005 -0.00118 -0.00123 2.02951 R2 2.02924 -0.00049 0.00090 -0.00105 -0.00015 2.02909 R3 2.49361 -0.00495 0.00420 -0.00847 -0.00427 2.48934 R4 2.03417 0.00004 0.00138 -0.00227 -0.00090 2.03327 R5 2.86279 -0.00163 -0.00669 -0.00564 -0.01233 2.85046 R6 2.04799 0.00130 -0.00116 0.00116 0.00000 2.04799 R7 2.05431 -0.00026 0.00103 -0.00013 0.00090 2.05521 R8 2.92319 -0.00175 0.00270 0.00111 0.00381 2.92700 R9 2.04793 0.00132 -0.00122 0.00124 0.00002 2.04795 R10 2.05438 -0.00032 0.00110 -0.00024 0.00086 2.05523 R11 2.86253 -0.00140 -0.00672 -0.00522 -0.01194 2.85059 R12 2.03397 0.00011 0.00119 -0.00197 -0.00078 2.03319 R13 2.49305 -0.00453 0.00382 -0.00786 -0.00404 2.48902 R14 2.03074 0.00020 -0.00009 -0.00106 -0.00115 2.02958 R15 2.02920 -0.00047 0.00088 -0.00106 -0.00018 2.02902 A1 2.02998 0.00014 -0.00557 0.00784 0.00227 2.03225 A2 2.12863 -0.00002 0.00308 -0.00450 -0.00142 2.12721 A3 2.12457 -0.00011 0.00249 -0.00334 -0.00085 2.12372 A4 2.08272 0.00109 -0.00298 0.00508 0.00209 2.08481 A5 2.18365 -0.00139 0.00905 -0.00743 0.00160 2.18526 A6 2.01674 0.00030 -0.00608 0.00246 -0.00363 2.01311 A7 1.91199 0.00040 -0.00099 0.00223 0.00126 1.91324 A8 1.90700 0.00027 0.00329 -0.00520 -0.00195 1.90505 A9 1.95659 -0.00029 -0.00175 -0.00315 -0.00492 1.95166 A10 1.86475 0.00053 -0.00810 0.01172 0.00363 1.86838 A11 1.91022 0.00009 0.00098 0.00385 0.00483 1.91505 A12 1.91101 -0.00096 0.00629 -0.00874 -0.00248 1.90853 A13 1.91032 0.00003 0.00103 0.00373 0.00476 1.91508 A14 1.91254 -0.00119 0.00721 -0.00985 -0.00266 1.90987 A15 1.95575 -0.00006 -0.00221 -0.00243 -0.00466 1.95110 A16 1.86508 0.00056 -0.00792 0.01151 0.00360 1.86868 A17 1.91147 0.00036 -0.00127 0.00247 0.00120 1.91267 A18 1.90647 0.00032 0.00291 -0.00477 -0.00190 1.90457 A19 2.01699 0.00024 -0.00597 0.00243 -0.00356 2.01344 A20 2.18326 -0.00129 0.00867 -0.00707 0.00159 2.18485 A21 2.08286 0.00105 -0.00271 0.00475 0.00203 2.08489 A22 2.12843 0.00001 0.00283 -0.00423 -0.00140 2.12703 A23 2.12467 -0.00011 0.00268 -0.00351 -0.00083 2.12385 A24 2.03008 0.00011 -0.00552 0.00775 0.00223 2.03231 D1 -3.12014 -0.00027 0.00231 -0.00509 -0.00277 -3.12291 D2 0.03493 -0.00037 0.00334 -0.01563 -0.01229 0.02264 D3 0.02390 -0.00058 0.00447 -0.00825 -0.00378 0.02012 D4 -3.10421 -0.00068 0.00550 -0.01879 -0.01330 -3.11751 D5 -0.37077 0.00038 0.15472 0.11057 0.26529 -0.10549 D6 1.66655 0.00140 0.14629 0.12298 0.26925 1.93581 D7 -2.49493 0.00018 0.15534 0.10624 0.26158 -2.23336 D8 2.78385 0.00028 0.15570 0.10037 0.25608 3.03992 D9 -1.46201 0.00130 0.14727 0.11277 0.26004 -1.20197 D10 0.65969 0.00008 0.15632 0.09604 0.25237 0.91205 D11 -1.12008 0.00035 -0.03119 0.00582 -0.02538 -1.14545 D12 3.12317 0.00033 -0.02638 -0.00456 -0.03094 3.09222 D13 1.00395 0.00079 -0.03356 0.00992 -0.02366 0.98029 D14 3.03794 -0.00003 -0.02945 0.00241 -0.02703 3.01090 D15 0.99800 -0.00004 -0.02464 -0.00797 -0.03260 0.96539 D16 -1.12123 0.00041 -0.03182 0.00651 -0.02532 -1.14654 D17 0.99932 -0.00017 -0.02387 -0.00891 -0.03277 0.96655 D18 -1.04062 -0.00018 -0.01906 -0.01930 -0.03834 -1.07896 D19 3.12334 0.00027 -0.02623 -0.00481 -0.03105 3.09229 D20 0.65645 0.00004 0.15595 0.09804 0.25400 0.91044 D21 -2.49814 0.00014 0.15496 0.10804 0.26299 -2.23515 D22 2.77981 0.00029 0.15489 0.10286 0.25776 3.03757 D23 -0.37478 0.00039 0.15390 0.11286 0.26676 -0.10802 D24 -1.46626 0.00136 0.14630 0.11539 0.26170 -1.20457 D25 1.66234 0.00146 0.14531 0.12539 0.27069 1.93303 D26 0.03456 -0.00035 0.00320 -0.01505 -0.01186 0.02269 D27 -3.10416 -0.00068 0.00557 -0.01868 -0.01312 -3.11728 D28 -3.12048 -0.00025 0.00216 -0.00473 -0.00256 -3.12305 D29 0.02399 -0.00059 0.00453 -0.00836 -0.00383 0.02017 Item Value Threshold Converged? Maximum Force 0.004950 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.695260 0.001800 NO RMS Displacement 0.203080 0.001200 NO Predicted change in Energy=-1.702108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027674 0.419214 1.471228 2 1 0 0.100689 -0.254076 0.637702 3 1 0 0.357721 0.042017 2.420822 4 6 0 -0.442849 1.642422 1.338374 5 1 0 -0.482547 2.290092 2.196651 6 6 0 -0.954309 2.242531 0.052472 7 1 0 -0.777948 1.554175 -0.765803 8 1 0 -2.030507 2.380824 0.126531 9 6 0 -0.281933 3.603543 -0.255192 10 1 0 -0.566935 4.330499 0.496322 11 1 0 -0.640592 3.976141 -1.211941 12 6 0 1.221333 3.487520 -0.302146 13 1 0 1.604119 2.716888 -0.948053 14 6 0 2.062415 4.245988 0.370270 15 1 0 1.722655 5.015139 1.038452 16 1 0 3.125651 4.128388 0.277763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073972 0.000000 3 H 1.073748 1.825720 0.000000 4 C 1.317300 2.093580 2.091387 0.000000 5 H 2.070446 3.040275 2.410423 1.075961 0.000000 6 C 2.510308 2.772825 3.488949 1.508398 2.195980 7 H 2.634667 2.451856 3.705528 2.132519 3.066752 8 H 3.145193 3.427242 4.054309 2.129427 2.586467 9 C 3.635428 3.978050 4.500519 2.532062 2.788716 10 H 4.074574 4.635088 4.790591 2.819611 2.657349 11 H 4.505298 4.676046 5.447102 3.462578 3.806079 12 C 3.739542 4.017299 4.475697 2.977447 3.252849 13 H 3.690177 3.688028 4.478589 3.251507 3.798091 14 C 4.471743 4.916347 4.978365 3.740605 3.692970 15 H 4.917599 5.527748 5.339094 4.019276 3.691913 16 H 4.977930 5.337222 5.380758 4.476507 4.481133 6 7 8 9 10 6 C 0.000000 7 H 1.083748 0.000000 8 H 1.087572 1.745999 0.000000 9 C 1.548903 2.169485 2.167548 0.000000 10 H 2.169487 3.057035 2.465770 1.083728 0.000000 11 H 2.168539 2.466541 2.503678 1.087582 1.746184 12 C 2.531634 2.819561 3.461647 1.508467 2.132151 13 H 2.787762 2.656945 3.805020 2.196225 3.066502 14 C 3.635308 4.074823 4.504471 2.509961 2.633726 15 H 3.978147 4.635367 4.675194 2.772092 2.450481 16 H 4.500365 4.791000 5.446358 3.488715 3.704566 11 12 13 14 15 11 H 0.000000 12 C 2.129141 0.000000 13 H 2.587292 1.075916 0.000000 14 C 3.143638 1.317132 2.070305 0.000000 15 H 3.424722 2.093358 3.040101 1.074010 0.000000 16 H 4.053021 2.091275 2.410398 1.073712 1.825753 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 -2.228819 -0.956165 -0.175960 2 1 0 -2.486252 -0.793104 -1.205793 3 1 0 -2.673934 -1.810308 0.298642 4 6 0 -1.412044 -0.151632 0.472798 5 1 0 -1.167241 -0.361684 1.499269 6 6 0 -0.767191 1.083506 -0.105010 7 1 0 -0.991913 1.150276 -1.163099 8 1 0 -1.195431 1.964162 0.368137 9 6 0 0.767481 1.083414 0.104466 10 1 0 0.992231 1.149872 1.162548 11 1 0 1.197266 1.963146 -0.369021 12 6 0 1.411314 -0.152673 -0.472632 13 1 0 1.165076 -0.364436 -1.498360 14 6 0 2.229030 -0.955857 0.176270 15 1 0 2.487863 -0.790773 1.205468 16 1 0 2.673712 -1.810706 -0.297386 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8616408 2.1719081 1.7735892 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 218.8560509541 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000170 0.007578 -0.000042 Ang= -0.87 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=4722907. 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) = -231.691303068 A.U. after 12 cycles NFock= 12 Conv=0.60D-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 -0.001046326 0.002183973 -0.000117582 2 1 -0.000379141 -0.000587525 -0.000229353 3 1 0.000621224 0.000219845 -0.000600044 4 6 0.000312601 -0.001682975 0.001759245 5 1 -0.000744331 0.000266700 0.000524655 6 6 0.000064638 -0.001603709 -0.000675543 7 1 0.000700929 -0.000364529 -0.001013276 8 1 0.000664069 0.001544730 -0.000263806 9 6 0.000567338 0.001425819 0.000960508 10 1 -0.000485388 0.000284545 0.001162737 11 1 -0.000845587 -0.001630368 0.000261125 12 6 0.002231467 0.000727198 -0.000204460 13 1 0.000045991 -0.000049415 -0.000971295 14 6 -0.001341812 -0.001148868 -0.001312519 15 1 -0.000005914 0.000717768 -0.000030284 16 1 -0.000359759 -0.000303189 0.000749891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231467 RMS 0.000943707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002069331 RMS 0.000740841 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.19D-03 DEPred=-1.70D-03 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-01 DXNew= 2.6894D+00 2.7340D+00 Trust test= 7.01D-01 RLast= 9.11D-01 DXMaxT set to 2.69D+00 ITU= 1 1 0 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00211 0.00237 0.01259 0.01261 Eigenvalues --- 0.02204 0.02681 0.02681 0.02709 0.04010 Eigenvalues --- 0.04271 0.04995 0.05299 0.09106 0.09265 Eigenvalues --- 0.12167 0.12695 0.13117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16072 0.16306 0.20648 0.21941 Eigenvalues --- 0.22001 0.23108 0.28436 0.28527 0.33767 Eigenvalues --- 0.36126 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37313 0.37775 Eigenvalues --- 0.53939 0.60252 RFO step: Lambda=-1.19122199D-03 EMin= 6.29174940D-05 Quartic linear search produced a step of 0.06280. Iteration 1 RMS(Cart)= 0.14887380 RMS(Int)= 0.02802656 Iteration 2 RMS(Cart)= 0.05532597 RMS(Int)= 0.00097297 Iteration 3 RMS(Cart)= 0.00170788 RMS(Int)= 0.00005931 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00005930 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02951 0.00052 -0.00008 0.00435 0.00427 2.03378 R2 2.02909 -0.00042 -0.00001 0.00059 0.00058 2.02967 R3 2.48934 -0.00207 -0.00027 0.00167 0.00140 2.49073 R4 2.03327 0.00061 -0.00006 0.01099 0.01093 2.04420 R5 2.85046 0.00056 -0.00077 -0.02619 -0.02696 2.82350 R6 2.04799 0.00111 0.00000 0.00630 0.00630 2.05429 R7 2.05521 -0.00048 0.00006 -0.00268 -0.00262 2.05259 R8 2.92700 -0.00019 0.00024 -0.01092 -0.01068 2.91633 R9 2.04795 0.00112 0.00000 0.00613 0.00613 2.05408 R10 2.05523 -0.00051 0.00005 -0.00258 -0.00252 2.05271 R11 2.85059 0.00063 -0.00075 -0.02476 -0.02551 2.82508 R12 2.03319 0.00063 -0.00005 0.01037 0.01032 2.04351 R13 2.48902 -0.00182 -0.00025 0.00180 0.00155 2.49056 R14 2.02958 0.00050 -0.00007 0.00404 0.00397 2.03355 R15 2.02902 -0.00039 -0.00001 0.00077 0.00076 2.02978 A1 2.03225 -0.00023 0.00014 -0.04163 -0.04152 1.99073 A2 2.12721 0.00004 -0.00009 0.02344 0.02332 2.15053 A3 2.12372 0.00019 -0.00005 0.01820 0.01812 2.14185 A4 2.08481 0.00079 0.00013 -0.00200 -0.00191 2.08290 A5 2.18526 -0.00121 0.00010 0.02797 0.02803 2.21329 A6 2.01311 0.00041 -0.00023 -0.02592 -0.02619 1.98692 A7 1.91324 0.00017 0.00008 0.01825 0.01830 1.93155 A8 1.90505 0.00002 -0.00012 0.02008 0.01995 1.92501 A9 1.95166 0.00128 -0.00031 -0.00281 -0.00310 1.94857 A10 1.86838 0.00068 0.00023 -0.02349 -0.02348 1.84490 A11 1.91505 -0.00054 0.00030 -0.00244 -0.00221 1.91284 A12 1.90853 -0.00163 -0.00016 -0.01046 -0.01066 1.89787 A13 1.91508 -0.00057 0.00030 -0.00257 -0.00237 1.91271 A14 1.90987 -0.00181 -0.00017 -0.01229 -0.01251 1.89736 A15 1.95110 0.00143 -0.00029 -0.00149 -0.00176 1.94934 A16 1.86868 0.00070 0.00023 -0.02410 -0.02412 1.84456 A17 1.91267 0.00015 0.00008 0.01922 0.01927 1.93194 A18 1.90457 0.00007 -0.00012 0.02030 0.02018 1.92475 A19 2.01344 0.00034 -0.00022 -0.02655 -0.02681 1.98662 A20 2.18485 -0.00111 0.00010 0.02752 0.02758 2.21243 A21 2.08489 0.00077 0.00013 -0.00092 -0.00083 2.08406 A22 2.12703 0.00007 -0.00009 0.02247 0.02234 2.14938 A23 2.12385 0.00018 -0.00005 0.01939 0.01930 2.14315 A24 2.03231 -0.00025 0.00014 -0.04183 -0.04173 1.99058 D1 -3.12291 -0.00043 -0.00017 -0.04931 -0.04943 3.11084 D2 0.02264 -0.00044 -0.00077 -0.06651 -0.06734 -0.04470 D3 0.02012 -0.00065 -0.00024 -0.06433 -0.06451 -0.04440 D4 -3.11751 -0.00066 -0.00084 -0.08153 -0.08243 3.08325 D5 -0.10549 -0.00014 0.01666 0.05891 0.07551 -0.02998 D6 1.93581 0.00078 0.01691 0.05260 0.06950 2.00531 D7 -2.23336 -0.00043 0.01643 0.05123 0.06761 -2.16575 D8 3.03992 -0.00015 0.01608 0.04230 0.05840 3.09832 D9 -1.20197 0.00077 0.01633 0.03599 0.05239 -1.14958 D10 0.91205 -0.00044 0.01585 0.03462 0.05050 0.96255 D11 -1.14545 0.00023 -0.00159 0.25084 0.24930 -0.89615 D12 3.09222 0.00078 -0.00194 0.28869 0.28669 -2.90427 D13 0.98029 0.00099 -0.00149 0.27244 0.27096 1.25125 D14 3.01090 -0.00047 -0.00170 0.23127 0.22967 -3.04261 D15 0.96539 0.00008 -0.00205 0.26912 0.26706 1.23246 D16 -1.14654 0.00029 -0.00159 0.25287 0.25133 -0.89522 D17 0.96655 -0.00002 -0.00206 0.26719 0.26514 1.23169 D18 -1.07896 0.00052 -0.00241 0.30504 0.30253 -0.77643 D19 3.09229 0.00074 -0.00195 0.28879 0.28679 -2.90410 D20 0.91044 -0.00049 0.01595 0.03694 0.05292 0.96336 D21 -2.23515 -0.00047 0.01652 0.05386 0.07031 -2.16483 D22 3.03757 -0.00015 0.01619 0.04600 0.06221 3.09978 D23 -0.10802 -0.00013 0.01675 0.06292 0.07961 -0.02842 D24 -1.20457 0.00082 0.01643 0.03960 0.05612 -1.14845 D25 1.93303 0.00084 0.01700 0.05652 0.07351 2.00654 D26 0.02269 -0.00043 -0.00074 -0.06562 -0.06643 -0.04373 D27 -3.11728 -0.00067 -0.00082 -0.08189 -0.08278 3.08312 D28 -3.12305 -0.00042 -0.00016 -0.04811 -0.04821 3.11193 D29 0.02017 -0.00065 -0.00024 -0.06439 -0.06457 -0.04440 Item Value Threshold Converged? Maximum Force 0.002069 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.625718 0.001800 NO RMS Displacement 0.185556 0.001200 NO Predicted change in Energy=-1.043881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040204 0.479781 1.559729 2 1 0 0.302881 -0.209554 0.776089 3 1 0 0.314212 0.148824 2.544099 4 6 0 -0.551914 1.635865 1.335908 5 1 0 -0.813662 2.268306 2.173571 6 6 0 -0.909247 2.216112 0.006227 7 1 0 -0.585303 1.560477 -0.798107 8 1 0 -1.988093 2.293042 -0.093613 9 6 0 -0.292197 3.617268 -0.187784 10 1 0 -0.533578 4.243383 0.667331 11 1 0 -0.766399 4.091585 -1.042236 12 6 0 1.187381 3.546256 -0.389599 13 1 0 1.486636 2.901580 -1.204594 14 6 0 2.110765 4.163713 0.319697 15 1 0 1.880345 4.838651 1.125535 16 1 0 3.162607 4.026013 0.151203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076231 0.000000 3 H 1.074056 1.804001 0.000000 4 C 1.318040 2.109418 2.102662 0.000000 5 H 2.074780 3.056045 2.429319 1.081746 0.000000 6 C 2.515884 2.818829 3.494470 1.494130 2.170078 7 H 2.668061 2.529817 3.737944 2.135607 3.063338 8 H 3.183621 3.502560 4.105581 2.130263 2.553433 9 C 3.606677 3.990957 4.456570 2.512976 2.769047 10 H 3.910281 4.532123 4.583276 2.691929 2.499627 11 H 4.523932 4.790560 5.438279 3.425220 3.697026 12 C 3.810402 4.030791 4.572915 3.106785 3.493876 13 H 3.949526 3.873440 4.796346 3.494548 4.135748 14 C 4.404118 4.754177 4.928985 3.809535 3.947365 15 H 4.751251 5.300460 5.143886 4.027154 3.868168 16 H 4.930427 5.148645 5.373258 4.573182 4.794812 6 7 8 9 10 6 C 0.000000 7 H 1.087083 0.000000 8 H 1.086183 1.732276 0.000000 9 C 1.543253 2.165362 2.153719 0.000000 10 H 2.165182 3.057477 2.549211 1.086971 0.000000 11 H 2.153388 2.549294 2.372168 1.086247 1.732013 12 C 2.514321 2.693065 3.426629 1.494966 2.136536 13 H 2.770597 2.501343 3.698424 2.170337 3.063626 14 C 3.607199 3.910895 4.524475 2.516022 2.668286 15 H 3.989032 4.530588 4.788659 2.817183 2.528105 16 H 4.458335 4.585507 5.439929 3.495376 3.738371 11 12 13 14 15 11 H 0.000000 12 C 2.130862 0.000000 13 H 2.553163 1.081378 0.000000 14 C 3.184044 1.317950 2.075085 0.000000 15 H 3.501798 2.108581 3.055609 1.076109 0.000000 16 H 4.106785 2.103367 2.431340 1.074114 1.803856 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 -2.195380 -1.000017 -0.170882 2 1 0 -2.345666 -1.020745 -1.236366 3 1 0 -2.662567 -1.812873 0.353139 4 6 0 -1.489055 -0.070349 0.440717 5 1 0 -1.402295 -0.093941 1.518720 6 6 0 -0.745380 1.055777 -0.200539 7 1 0 -0.831331 1.005232 -1.283040 8 1 0 -1.183646 2.007694 0.085071 9 6 0 0.744725 1.055614 0.200976 10 1 0 0.830515 1.004834 1.283365 11 1 0 1.182492 2.008036 -0.083955 12 6 0 1.489877 -0.070027 -0.441367 13 1 0 1.404118 -0.091924 -1.519117 14 6 0 2.195472 -0.999814 0.170698 15 1 0 2.342598 -1.020684 1.236497 16 1 0 2.664231 -1.812739 -0.351930 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7820964 2.1648121 1.7696711 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 218.7266462188 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= 8.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.000250 0.014325 -0.000083 Ang= -1.64 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=4722851. 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) = -231.689967780 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.001325987 -0.001509093 -0.002042935 2 1 -0.000181247 0.003912284 -0.002438607 3 1 -0.003670759 0.002208387 0.001442123 4 6 0.001755979 -0.002198203 0.011808452 5 1 0.002600162 -0.002399049 -0.001075686 6 6 -0.004152051 -0.005438192 -0.010861117 7 1 0.001601425 0.000425009 0.001197164 8 1 -0.001183160 0.001399678 0.003225995 9 6 -0.007488065 0.009673426 0.003252404 10 1 0.001372675 -0.001426165 0.000669727 11 1 0.001651613 -0.001518782 -0.002966058 12 6 0.010608589 -0.002385075 -0.003583135 13 1 0.001236318 0.000963840 0.003175955 14 6 -0.000482580 0.001204841 0.002653865 15 1 -0.003848410 -0.002350744 -0.000020274 16 1 -0.001146475 -0.000562161 -0.004437875 ------------------------------------------------------------------- Cartesian Forces: Max 0.011808452 RMS 0.003995055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007278715 RMS 0.002551116 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 10 9 DE= 1.34D-03 DEPred=-1.04D-03 R=-1.28D+00 Trust test=-1.28D+00 RLast= 8.65D-01 DXMaxT set to 1.34D+00 ITU= -1 1 1 0 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00203 0.00237 0.01272 0.01279 Eigenvalues --- 0.01712 0.02681 0.02682 0.02721 0.03748 Eigenvalues --- 0.03968 0.05310 0.05388 0.07687 0.09076 Eigenvalues --- 0.12674 0.12714 0.14481 0.15999 0.16000 Eigenvalues --- 0.16000 0.16076 0.16367 0.18801 0.21877 Eigenvalues --- 0.22000 0.23243 0.28519 0.28781 0.33919 Eigenvalues --- 0.35777 0.36968 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37271 0.37489 Eigenvalues --- 0.53924 0.59105 RFO step: Lambda=-7.59781822D-04 EMin= 1.67933232D-03 Quartic linear search produced a step of -0.76216. Iteration 1 RMS(Cart)= 0.14562012 RMS(Int)= 0.01898024 Iteration 2 RMS(Cart)= 0.02253815 RMS(Int)= 0.00028620 Iteration 3 RMS(Cart)= 0.00036844 RMS(Int)= 0.00008420 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03378 -0.00077 -0.00325 0.00277 -0.00048 2.03330 R2 2.02967 -0.00030 -0.00044 -0.00311 -0.00356 2.02612 R3 2.49073 -0.00570 -0.00107 -0.01038 -0.01145 2.47929 R4 2.04420 -0.00286 -0.00833 0.00167 -0.00666 2.03754 R5 2.82350 0.00728 0.02055 0.01265 0.03320 2.85670 R6 2.05429 -0.00066 -0.00480 0.00664 0.00183 2.05612 R7 2.05259 0.00098 0.00200 -0.00298 -0.00098 2.05161 R8 2.91633 0.00419 0.00814 0.00677 0.01491 2.93123 R9 2.05408 -0.00060 -0.00467 0.00683 0.00216 2.05623 R10 2.05271 0.00095 0.00192 -0.00316 -0.00124 2.05147 R11 2.82508 0.00675 0.01945 0.01233 0.03178 2.85685 R12 2.04351 -0.00263 -0.00787 0.00216 -0.00570 2.03781 R13 2.49056 -0.00561 -0.00118 -0.00928 -0.01046 2.48010 R14 2.03355 -0.00067 -0.00302 0.00266 -0.00036 2.03319 R15 2.02978 -0.00035 -0.00058 -0.00295 -0.00353 2.02625 A1 1.99073 0.00540 0.03164 0.00880 0.04046 2.03119 A2 2.15053 -0.00312 -0.01778 -0.00894 -0.02670 2.12384 A3 2.14185 -0.00228 -0.01381 0.00008 -0.01372 2.12813 A4 2.08290 0.00068 0.00146 0.01460 0.01604 2.09895 A5 2.21329 -0.00532 -0.02137 -0.02319 -0.04457 2.16873 A6 1.98692 0.00464 0.01996 0.00864 0.02859 2.01551 A7 1.93155 -0.00099 -0.01395 0.01818 0.00419 1.93573 A8 1.92501 -0.00134 -0.01521 -0.01078 -0.02609 1.89891 A9 1.94857 0.00168 0.00236 0.01866 0.02084 1.96940 A10 1.84490 0.00180 0.01789 0.02994 0.04816 1.89306 A11 1.91284 -0.00075 0.00168 -0.00447 -0.00285 1.91000 A12 1.89787 -0.00040 0.00812 -0.05242 -0.04436 1.85351 A13 1.91271 -0.00067 0.00180 -0.00460 -0.00285 1.90986 A14 1.89736 -0.00030 0.00954 -0.05637 -0.04687 1.85049 A15 1.94934 0.00149 0.00134 0.02044 0.02160 1.97094 A16 1.84456 0.00179 0.01838 0.02922 0.04793 1.89249 A17 1.93194 -0.00099 -0.01469 0.01944 0.00470 1.93664 A18 1.92475 -0.00132 -0.01538 -0.00929 -0.02478 1.89997 A19 1.98662 0.00466 0.02044 0.00792 0.02835 2.01498 A20 2.21243 -0.00523 -0.02102 -0.02199 -0.04301 2.16942 A21 2.08406 0.00057 0.00063 0.01410 0.01473 2.09878 A22 2.14938 -0.00295 -0.01703 -0.00806 -0.02507 2.12430 A23 2.14315 -0.00246 -0.01471 -0.00065 -0.01534 2.12781 A24 1.99058 0.00542 0.03180 0.00864 0.04046 2.03104 D1 3.11084 0.00140 0.03767 -0.03664 0.00101 3.11185 D2 -0.04470 0.00168 0.05132 -0.03264 0.01870 -0.02600 D3 -0.04440 0.00193 0.04917 -0.04285 0.00630 -0.03810 D4 3.08325 0.00221 0.06282 -0.03885 0.02399 3.10724 D5 -0.02998 -0.00035 -0.05755 0.03385 -0.02359 -0.05357 D6 2.00531 0.00044 -0.05297 0.07499 0.02195 2.02726 D7 -2.16575 0.00014 -0.05153 0.01366 -0.03786 -2.20361 D8 3.09832 -0.00010 -0.04451 0.03772 -0.00671 3.09161 D9 -1.14958 0.00069 -0.03993 0.07886 0.03883 -1.11075 D10 0.96255 0.00039 -0.03849 0.01753 -0.02098 0.94157 D11 -0.89615 0.00044 -0.19001 -0.02394 -0.21404 -1.11019 D12 -2.90427 -0.00116 -0.21851 -0.02518 -0.24361 3.13530 D13 1.25125 -0.00027 -0.20651 0.01156 -0.19500 1.05624 D14 -3.04261 0.00109 -0.17505 -0.05667 -0.23186 3.00872 D15 1.23246 -0.00051 -0.20354 -0.05791 -0.26143 0.97103 D16 -0.89522 0.00037 -0.19155 -0.02118 -0.21282 -1.10803 D17 1.23169 -0.00043 -0.20208 -0.06098 -0.26304 0.96866 D18 -0.77643 -0.00203 -0.23057 -0.06222 -0.29261 -1.06903 D19 -2.90410 -0.00114 -0.21858 -0.02548 -0.24400 3.13509 D20 0.96336 0.00041 -0.04033 0.01684 -0.02353 0.93983 D21 -2.16483 0.00015 -0.05359 0.01347 -0.04012 -2.20495 D22 3.09978 -0.00011 -0.04742 0.03905 -0.00829 3.09150 D23 -0.02842 -0.00037 -0.06067 0.03569 -0.02487 -0.05329 D24 -1.14845 0.00069 -0.04277 0.08097 0.03811 -1.11034 D25 2.00654 0.00043 -0.05603 0.07760 0.02152 2.02805 D26 -0.04373 0.00165 0.05063 -0.03307 0.01758 -0.02615 D27 3.08312 0.00223 0.06309 -0.03940 0.02372 3.10685 D28 3.11193 0.00135 0.03674 -0.03654 0.00018 3.11211 D29 -0.04440 0.00193 0.04921 -0.04287 0.00632 -0.03808 Item Value Threshold Converged? Maximum Force 0.007279 0.000450 NO RMS Force 0.002551 0.000300 NO Maximum Displacement 0.438387 0.001800 NO RMS Displacement 0.162366 0.001200 NO Predicted change in Energy=-5.575663D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014282 0.418403 1.491039 2 1 0 0.103364 -0.243905 0.647747 3 1 0 0.355770 0.038156 2.433564 4 6 0 -0.477424 1.628520 1.367998 5 1 0 -0.581678 2.263235 2.233345 6 6 0 -0.933998 2.232586 0.059611 7 1 0 -0.749738 1.550827 -0.768105 8 1 0 -2.001117 2.424199 0.116224 9 6 0 -0.264145 3.599468 -0.238673 10 1 0 -0.559503 4.320623 0.520726 11 1 0 -0.661543 3.925656 -1.194806 12 6 0 1.241383 3.507668 -0.340858 13 1 0 1.614656 2.776613 -1.040206 14 6 0 2.076060 4.247815 0.350463 15 1 0 1.729548 5.002442 1.034615 16 1 0 3.138720 4.128995 0.270770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075978 0.000000 3 H 1.072174 1.825489 0.000000 4 C 1.311982 2.088552 2.087798 0.000000 5 H 2.075956 3.044529 2.422783 1.078220 0.000000 6 C 2.497895 2.748642 3.480615 1.511699 2.202314 7 H 2.640046 2.439977 3.709584 2.154792 3.089413 8 H 3.158349 3.439497 4.076541 2.126426 2.554000 9 C 3.631612 3.961354 4.495342 2.551768 2.827935 10 H 4.061780 4.614157 4.778724 2.823478 2.677013 11 H 4.468929 4.622264 5.414117 3.446549 3.810806 12 C 3.795416 4.043109 4.529818 3.066869 3.390971 13 H 3.811765 3.775807 4.599025 3.390334 3.975371 14 C 4.496247 4.914820 5.001994 3.796889 3.814101 15 H 4.915677 5.506205 5.337459 4.045395 3.779150 16 H 5.001966 5.336455 5.399764 4.531311 4.601534 6 7 8 9 10 6 C 0.000000 7 H 1.088053 0.000000 8 H 1.085663 1.763736 0.000000 9 C 1.551143 2.170951 2.127035 0.000000 10 H 2.170892 3.060889 2.416256 1.088111 0.000000 11 H 2.124684 2.414470 2.401589 1.085594 1.763366 12 C 2.553134 2.824240 3.449149 1.511782 2.155554 13 H 2.828639 2.677116 3.812524 2.202144 3.089893 14 C 3.634032 4.063259 4.472562 2.498799 2.642060 15 H 3.964494 4.616308 4.626947 2.750347 2.443095 16 H 4.497553 4.779782 5.417392 3.481296 3.711611 11 12 13 14 15 11 H 0.000000 12 C 2.127220 0.000000 13 H 2.554463 1.078361 0.000000 14 C 3.160081 1.312413 2.076364 0.000000 15 H 3.441962 2.089158 3.045061 1.075916 0.000000 16 H 4.078144 2.088067 2.422884 1.072248 1.825413 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 -2.239134 -0.953752 -0.188489 2 1 0 -2.462013 -0.795626 -1.229185 3 1 0 -2.685056 -1.814981 0.268672 4 6 0 -1.456386 -0.140283 0.479992 5 1 0 -1.270398 -0.305102 1.529183 6 6 0 -0.766978 1.063114 -0.121496 7 1 0 -0.964322 1.130204 -1.189398 8 1 0 -1.149218 1.960174 0.355830 9 6 0 0.765053 1.063058 0.121244 10 1 0 0.962285 1.132210 1.189094 11 1 0 1.144239 1.961006 -0.356690 12 6 0 1.456474 -0.139578 -0.479661 13 1 0 1.269808 -0.305224 -1.528745 14 6 0 2.241271 -0.951945 0.188607 15 1 0 2.464999 -0.793658 1.229033 16 1 0 2.687874 -1.812687 -0.268979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9095156 2.1258563 1.7559289 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 218.3137666268 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000109 0.004602 -0.000292 Ang= -0.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000150 -0.009642 -0.000209 Ang= 1.11 deg. Keep R1 ints in memory in canonical form, NReq=4722849. 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) = -231.690778821 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.002410503 -0.004562452 0.000282695 2 1 0.001410638 0.000901986 0.000747283 3 1 -0.001366875 -0.001215023 0.001041588 4 6 -0.001583754 0.004961547 -0.004123870 5 1 0.001610541 -0.000332741 -0.001268744 6 6 -0.000809483 0.001902522 0.003636080 7 1 -0.000749288 0.000473039 0.003333846 8 1 -0.002002135 -0.003207975 -0.001806210 9 6 0.001133646 -0.002099095 -0.003220072 10 1 0.002368663 -0.001037194 -0.002391344 11 1 -0.000370257 0.004421490 0.000055578 12 6 -0.006040345 -0.002146029 -0.000452595 13 1 -0.000343034 -0.000025168 0.002110021 14 6 0.002835663 0.002225664 0.002834606 15 1 0.000581694 -0.001624037 0.000528050 16 1 0.000913822 0.001363467 -0.001306910 ------------------------------------------------------------------- Cartesian Forces: Max 0.006040345 RMS 0.002294055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005611034 RMS 0.001798869 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 11 9 DE= 5.24D-04 DEPred=-5.58D-04 R=-9.40D-01 Trust test=-9.40D-01 RLast= 3.10D-01 DXMaxT set to 6.72D-01 ITU= -1 -1 1 1 0 1 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66552. Iteration 1 RMS(Cart)= 0.03014294 RMS(Int)= 0.00049058 Iteration 2 RMS(Cart)= 0.00074097 RMS(Int)= 0.00003099 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00003099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 -0.00102 -0.00252 0.00000 -0.00252 2.03078 R2 2.02612 0.00091 0.00198 0.00000 0.00198 2.02810 R3 2.47929 0.00561 0.00669 0.00000 0.00669 2.48598 R4 2.03754 -0.00137 -0.00284 0.00000 -0.00284 2.03470 R5 2.85670 -0.00203 -0.00415 0.00000 -0.00415 2.85255 R6 2.05612 -0.00296 -0.00541 0.00000 -0.00541 2.05071 R7 2.05161 0.00131 0.00240 0.00000 0.00240 2.05401 R8 2.93123 0.00177 -0.00282 0.00000 -0.00282 2.92842 R9 2.05623 -0.00300 -0.00551 0.00000 -0.00551 2.05072 R10 2.05147 0.00142 0.00250 0.00000 0.00250 2.05398 R11 2.85685 -0.00228 -0.00417 0.00000 -0.00417 2.85269 R12 2.03781 -0.00147 -0.00307 0.00000 -0.00307 2.03473 R13 2.48010 0.00495 0.00593 0.00000 0.00593 2.48604 R14 2.03319 -0.00099 -0.00240 0.00000 -0.00240 2.03079 R15 2.02625 0.00085 0.00184 0.00000 0.00184 2.02810 A1 2.03119 -0.00042 0.00070 0.00000 0.00071 2.03190 A2 2.12384 0.00031 0.00225 0.00000 0.00225 2.12609 A3 2.12813 0.00011 -0.00293 0.00000 -0.00293 2.12520 A4 2.09895 -0.00147 -0.00941 0.00000 -0.00941 2.08954 A5 2.16873 0.00271 0.01100 0.00000 0.01100 2.17973 A6 2.01551 -0.00124 -0.00160 0.00000 -0.00160 2.01391 A7 1.93573 -0.00056 -0.01497 0.00000 -0.01493 1.92080 A8 1.89891 0.00068 0.00409 0.00000 0.00411 1.90302 A9 1.96940 -0.00299 -0.01181 0.00000 -0.01177 1.95764 A10 1.89306 -0.00168 -0.01642 0.00000 -0.01635 1.87671 A11 1.91000 0.00144 0.00336 0.00000 0.00346 1.91346 A12 1.85351 0.00327 0.03662 0.00000 0.03664 1.89016 A13 1.90986 0.00154 0.00347 0.00000 0.00360 1.91345 A14 1.85049 0.00372 0.03952 0.00000 0.03955 1.89004 A15 1.97094 -0.00340 -0.01320 0.00000 -0.01316 1.95777 A16 1.89249 -0.00174 -0.01585 0.00000 -0.01575 1.87674 A17 1.93664 -0.00047 -0.01595 0.00000 -0.01590 1.92073 A18 1.89997 0.00054 0.00306 0.00000 0.00307 1.90305 A19 2.01498 -0.00109 -0.00103 0.00000 -0.00103 2.01395 A20 2.16942 0.00251 0.01027 0.00000 0.01027 2.17969 A21 2.09878 -0.00142 -0.00925 0.00000 -0.00925 2.08954 A22 2.12430 0.00024 0.00182 0.00000 0.00182 2.12612 A23 2.12781 0.00014 -0.00264 0.00000 -0.00264 2.12518 A24 2.03104 -0.00037 0.00084 0.00000 0.00085 2.03188 D1 3.11185 0.00129 0.03222 0.00000 0.03222 -3.13911 D2 -0.02600 0.00127 0.03237 0.00000 0.03237 0.00637 D3 -0.03810 0.00163 0.03874 0.00000 0.03874 0.00065 D4 3.10724 0.00161 0.03889 0.00000 0.03889 -3.13706 D5 -0.05357 0.00050 -0.03455 0.00000 -0.03458 -0.08815 D6 2.02726 -0.00148 -0.06087 0.00000 -0.06088 1.96638 D7 -2.20361 0.00122 -0.01980 0.00000 -0.01976 -2.22337 D8 3.09161 0.00048 -0.03440 0.00000 -0.03442 3.05718 D9 -1.11075 -0.00150 -0.06071 0.00000 -0.06072 -1.17147 D10 0.94157 0.00120 -0.01964 0.00000 -0.01960 0.92196 D11 -1.11019 0.00008 -0.02347 0.00000 -0.02348 -1.13367 D12 3.13530 -0.00066 -0.02867 0.00000 -0.02864 3.10666 D13 1.05624 -0.00180 -0.05055 0.00000 -0.05053 1.00571 D14 3.00872 0.00185 0.00145 0.00000 0.00141 3.01013 D15 0.97103 0.00111 -0.00375 0.00000 -0.00375 0.96728 D16 -1.10803 -0.00003 -0.02563 0.00000 -0.02564 -1.13367 D17 0.96866 0.00132 -0.00140 0.00000 -0.00141 0.96724 D18 -1.06903 0.00058 -0.00660 0.00000 -0.00658 -1.07561 D19 3.13509 -0.00056 -0.02848 0.00000 -0.02846 3.10663 D20 0.93983 0.00132 -0.01956 0.00000 -0.01951 0.92032 D21 -2.20495 0.00133 -0.02009 0.00000 -0.02005 -2.22500 D22 3.09150 0.00049 -0.03589 0.00000 -0.03592 3.05557 D23 -0.05329 0.00049 -0.03643 0.00000 -0.03646 -0.08975 D24 -1.11034 -0.00160 -0.06271 0.00000 -0.06272 -1.17307 D25 2.02805 -0.00160 -0.06324 0.00000 -0.06326 1.96480 D26 -0.02615 0.00127 0.03250 0.00000 0.03251 0.00636 D27 3.10685 0.00163 0.03931 0.00000 0.03931 -3.13703 D28 3.11211 0.00128 0.03197 0.00000 0.03197 -3.13911 D29 -0.03808 0.00164 0.03877 0.00000 0.03877 0.00068 Item Value Threshold Converged? Maximum Force 0.005611 0.000450 NO RMS Force 0.001799 0.000300 NO Maximum Displacement 0.125444 0.001800 NO RMS Displacement 0.030240 0.001200 NO Predicted change in Energy=-1.787021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022355 0.419608 1.479483 2 1 0 0.100171 -0.250518 0.642982 3 1 0 0.356174 0.041585 2.426831 4 6 0 -0.454536 1.638731 1.349440 5 1 0 -0.515296 2.282808 2.210132 6 6 0 -0.947765 2.239456 0.055433 7 1 0 -0.769342 1.552574 -0.765537 8 1 0 -2.021175 2.396119 0.123769 9 6 0 -0.275714 3.601938 -0.250204 10 1 0 -0.563619 4.327717 0.503456 11 1 0 -0.647594 3.958681 -1.207192 12 6 0 1.228498 3.493172 -0.316050 13 1 0 1.607961 2.734887 -0.979651 14 6 0 2.067736 4.245943 0.361959 15 1 0 1.726021 5.010848 1.035026 16 1 0 3.130763 4.127752 0.273575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074643 0.000000 3 H 1.073222 1.825644 0.000000 4 C 1.315521 2.091900 2.090191 0.000000 5 H 2.072301 3.041792 2.414436 1.076717 0.000000 6 C 2.506171 2.764662 3.486319 1.509502 2.198098 7 H 2.636382 2.447677 3.706897 2.140012 3.074473 8 H 3.149694 3.431382 4.061984 2.128441 2.575543 9 C 3.634265 3.972467 4.499101 2.538704 2.801920 10 H 4.070541 4.628209 4.787099 2.821034 2.663969 11 H 4.493561 4.658289 5.436664 3.457717 3.808433 12 C 3.758392 4.025926 4.494196 3.007559 3.299605 13 H 3.731219 3.717393 4.519399 3.298502 3.858408 14 C 4.480321 4.916142 4.986960 3.759592 3.733858 15 H 4.917265 5.520784 5.339211 4.028009 3.721099 16 H 4.986656 5.337621 5.388099 4.495229 4.521926 6 7 8 9 10 6 C 0.000000 7 H 1.085188 0.000000 8 H 1.086933 1.752004 0.000000 9 C 1.549652 2.170053 2.154180 0.000000 10 H 2.170051 3.058444 2.449430 1.085194 0.000000 11 H 2.154080 2.449333 2.469774 1.086917 1.752015 12 C 2.538882 2.821227 3.457939 1.509576 2.140031 13 H 2.801532 2.663696 3.808271 2.198204 3.074487 14 C 3.634995 4.071179 4.494194 2.506242 2.636425 15 H 3.973580 4.629095 4.659257 2.764740 2.447792 16 H 4.499737 4.787704 5.437229 3.486389 3.706924 11 12 13 14 15 11 H 0.000000 12 C 2.128510 0.000000 13 H 2.576233 1.076734 0.000000 14 C 3.149250 1.315554 2.072342 0.000000 15 H 3.430546 2.091955 3.041851 1.074648 0.000000 16 H 4.061680 2.090206 2.414451 1.073222 1.825641 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 -2.232459 -0.955282 -0.180190 2 1 0 -2.478223 -0.793725 -1.213804 3 1 0 -2.678209 -1.811751 0.288396 4 6 0 -1.426883 -0.147999 0.475505 5 1 0 -1.201760 -0.343136 1.510184 6 6 0 -0.767164 1.076701 -0.110564 7 1 0 -0.982827 1.143584 -1.172002 8 1 0 -1.180147 1.963143 0.363871 9 6 0 0.766695 1.076633 0.110113 10 1 0 0.982363 1.144026 1.171523 11 1 0 1.179695 1.962803 -0.364777 12 6 0 1.426431 -0.148467 -0.475291 13 1 0 1.200134 -0.345069 -1.509454 14 6 0 2.233323 -0.954451 0.180450 15 1 0 2.480304 -0.791455 1.213552 16 1 0 2.679012 -1.811231 -0.287627 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8771982 2.1560709 1.7675906 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 218.6660123168 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000032 0.001537 -0.000100 Ang= -0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000077 -0.003066 0.000192 Ang= 0.35 deg. 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) = -231.691479084 A.U. after 8 cycles NFock= 8 Conv=0.16D-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 0.000076356 -0.000036247 0.000019208 2 1 0.000225058 -0.000089596 0.000094242 3 1 -0.000051916 -0.000242147 -0.000052389 4 6 -0.000306430 0.000519993 -0.000241538 5 1 0.000022199 0.000044879 -0.000103056 6 6 -0.000204315 -0.000348667 0.000776859 7 1 0.000233340 -0.000069260 0.000466320 8 1 -0.000174936 -0.000042844 -0.000776284 9 6 0.000737390 0.000169770 -0.000457217 10 1 0.000488791 -0.000187416 -0.000029480 11 1 -0.000666094 0.000359578 0.000242718 12 6 -0.000552316 -0.000216857 -0.000254572 13 1 -0.000104697 -0.000003879 0.000061081 14 6 0.000032620 -0.000033761 0.000039811 15 1 0.000190743 -0.000066715 0.000163557 16 1 0.000054208 0.000243169 0.000050739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776859 RMS 0.000306510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000519799 RMS 0.000198215 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 11 9 12 ITU= 0 -1 -1 1 1 0 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00237 0.00244 0.01261 0.01270 Eigenvalues --- 0.02681 0.02681 0.02716 0.03339 0.03992 Eigenvalues --- 0.04742 0.05340 0.05489 0.08848 0.09114 Eigenvalues --- 0.12719 0.12783 0.14611 0.16000 0.16000 Eigenvalues --- 0.16000 0.16079 0.16442 0.20107 0.21970 Eigenvalues --- 0.22000 0.23572 0.28520 0.29025 0.33926 Eigenvalues --- 0.36258 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37268 0.37403 0.38050 Eigenvalues --- 0.53939 0.61560 RFO step: Lambda=-4.99948803D-04 EMin= 1.26047542D-03 Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.11513342 RMS(Int)= 0.00548239 Iteration 2 RMS(Cart)= 0.00762077 RMS(Int)= 0.00001236 Iteration 3 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00000 0.00000 0.00009 0.00009 2.03087 R2 2.02810 0.00002 0.00000 0.00026 0.00026 2.02836 R3 2.48598 0.00044 0.00000 0.00249 0.00249 2.48846 R4 2.03470 -0.00006 0.00000 0.00071 0.00071 2.03541 R5 2.85255 -0.00033 0.00000 -0.00498 -0.00498 2.84757 R6 2.05071 -0.00027 0.00000 -0.00090 -0.00090 2.04980 R7 2.05401 0.00012 0.00000 -0.00042 -0.00042 2.05358 R8 2.92842 0.00035 0.00000 0.00258 0.00258 2.93100 R9 2.05072 -0.00028 0.00000 -0.00093 -0.00093 2.04979 R10 2.05398 0.00013 0.00000 -0.00033 -0.00033 2.05364 R11 2.85269 -0.00038 0.00000 -0.00521 -0.00521 2.84748 R12 2.03473 -0.00007 0.00000 0.00064 0.00064 2.03537 R13 2.48604 0.00039 0.00000 0.00231 0.00231 2.48835 R14 2.03079 -0.00001 0.00000 0.00006 0.00006 2.03085 R15 2.02810 0.00002 0.00000 0.00026 0.00026 2.02835 A1 2.03190 -0.00029 0.00000 -0.00540 -0.00540 2.02650 A2 2.12609 0.00013 0.00000 0.00226 0.00226 2.12835 A3 2.12520 0.00016 0.00000 0.00314 0.00314 2.12834 A4 2.08954 0.00004 0.00000 0.00034 0.00034 2.08988 A5 2.17973 0.00010 0.00000 0.00343 0.00343 2.18316 A6 2.01391 -0.00013 0.00000 -0.00376 -0.00376 2.01015 A7 1.92080 -0.00007 0.00000 -0.00109 -0.00110 1.91970 A8 1.90302 0.00028 0.00000 0.00803 0.00803 1.91105 A9 1.95764 -0.00017 0.00000 -0.00318 -0.00318 1.95445 A10 1.87671 -0.00013 0.00000 -0.00254 -0.00254 1.87416 A11 1.91346 0.00010 0.00000 -0.00220 -0.00221 1.91125 A12 1.89016 -0.00001 0.00001 0.00111 0.00111 1.89127 A13 1.91345 0.00011 0.00000 -0.00218 -0.00219 1.91126 A14 1.89004 0.00001 0.00001 0.00149 0.00150 1.89154 A15 1.95777 -0.00020 0.00000 -0.00338 -0.00338 1.95439 A16 1.87674 -0.00013 0.00000 -0.00260 -0.00260 1.87414 A17 1.92073 -0.00006 0.00000 -0.00108 -0.00109 1.91964 A18 1.90305 0.00028 0.00000 0.00788 0.00788 1.91092 A19 2.01395 -0.00013 0.00000 -0.00378 -0.00378 2.01017 A20 2.17969 0.00010 0.00000 0.00339 0.00339 2.18308 A21 2.08954 0.00004 0.00000 0.00040 0.00040 2.08993 A22 2.12612 0.00012 0.00000 0.00214 0.00214 2.12826 A23 2.12518 0.00016 0.00000 0.00321 0.00321 2.12839 A24 2.03188 -0.00029 0.00000 -0.00535 -0.00535 2.02654 D1 -3.13911 0.00015 0.00000 0.00037 0.00038 -3.13873 D2 0.00637 0.00013 0.00000 -0.00381 -0.00381 0.00256 D3 0.00065 0.00011 0.00001 0.00303 0.00303 0.00368 D4 -3.13706 0.00009 0.00001 -0.00115 -0.00115 -3.13821 D5 -0.08815 0.00007 -0.00001 0.05750 0.05750 -0.03065 D6 1.96638 0.00005 -0.00001 0.05855 0.05854 2.02492 D7 -2.22337 0.00011 0.00000 0.06329 0.06329 -2.16008 D8 3.05718 0.00005 0.00000 0.05348 0.05348 3.11066 D9 -1.17147 0.00003 -0.00001 0.05453 0.05452 -1.11695 D10 0.92196 0.00009 0.00000 0.05927 0.05927 0.98123 D11 -1.13367 0.00019 0.00000 0.15288 0.15288 -0.98079 D12 3.10666 0.00029 0.00000 0.15635 0.15635 -3.02017 D13 1.00571 0.00006 -0.00001 0.14764 0.14764 1.15335 D14 3.01013 0.00033 0.00000 0.15801 0.15801 -3.11505 D15 0.96728 0.00042 0.00000 0.16148 0.16148 1.12876 D16 -1.13367 0.00019 0.00000 0.15277 0.15277 -0.98090 D17 0.96724 0.00043 0.00000 0.16165 0.16164 1.12889 D18 -1.07561 0.00052 0.00000 0.16512 0.16512 -0.91049 D19 3.10663 0.00029 0.00000 0.15641 0.15641 -3.02015 D20 0.92032 0.00010 0.00000 0.06182 0.06182 0.98214 D21 -2.22500 0.00012 0.00000 0.06543 0.06543 -2.15957 D22 3.05557 0.00006 -0.00001 0.05593 0.05593 3.11150 D23 -0.08975 0.00007 -0.00001 0.05954 0.05953 -0.03021 D24 -1.17307 0.00003 -0.00001 0.05682 0.05681 -1.11625 D25 1.96480 0.00004 -0.00001 0.06043 0.06042 2.02522 D26 0.00636 0.00013 0.00000 -0.00358 -0.00358 0.00278 D27 -3.13703 0.00010 0.00001 -0.00072 -0.00072 -3.13775 D28 -3.13911 0.00015 0.00000 0.00016 0.00017 -3.13894 D29 0.00068 0.00012 0.00001 0.00302 0.00303 0.00371 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.388111 0.001800 NO RMS Displacement 0.116172 0.001200 NO Predicted change in Energy=-3.159508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049715 0.472578 1.527960 2 1 0 0.268399 -0.176924 0.700143 3 1 0 0.321981 0.107207 2.499801 4 6 0 -0.519935 1.647871 1.359883 5 1 0 -0.720675 2.271517 2.214808 6 6 0 -0.934383 2.227583 0.032172 7 1 0 -0.666446 1.547509 -0.769267 8 1 0 -2.014330 2.346501 0.009599 9 6 0 -0.284870 3.612409 -0.224836 10 1 0 -0.530668 4.284633 0.590193 11 1 0 -0.715468 4.029917 -1.131080 12 6 0 1.210907 3.514035 -0.378064 13 1 0 1.549299 2.842180 -1.148896 14 6 0 2.090848 4.174371 0.345516 15 1 0 1.792592 4.851535 1.124892 16 1 0 3.147670 4.068380 0.190629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074689 0.000000 3 H 1.073360 1.822738 0.000000 4 C 1.316839 2.094423 2.093295 0.000000 5 H 2.073992 3.044231 2.419213 1.077091 0.000000 6 C 2.507164 2.770294 3.487641 1.506868 2.193513 7 H 2.635453 2.450871 3.706516 2.136544 3.071128 8 H 3.174475 3.472086 4.083369 2.131800 2.557755 9 C 3.611478 3.939637 4.480888 2.534955 2.817761 10 H 3.968377 4.533883 4.671670 2.746826 2.593860 11 H 4.506734 4.692428 5.444929 3.452140 3.779810 12 C 3.772500 3.959045 4.547392 3.082019 3.463791 13 H 3.876767 3.764922 4.722222 3.464401 4.097919 14 C 4.389495 4.730840 4.930686 3.772046 3.875535 15 H 4.730258 5.271525 5.153806 3.958088 3.763100 16 H 4.931082 5.154844 5.385878 4.547235 4.721241 6 7 8 9 10 6 C 0.000000 7 H 1.084710 0.000000 8 H 1.086710 1.749804 0.000000 9 C 1.551020 2.169290 2.156042 0.000000 10 H 2.169292 3.059153 2.508924 1.084700 0.000000 11 H 2.156266 2.509116 2.412899 1.086741 1.749804 12 C 2.534861 2.746766 3.451895 1.506820 2.136452 13 H 2.818035 2.594189 3.779849 2.193471 3.071052 14 C 3.611120 3.968100 4.506267 2.507018 2.635217 15 H 3.938978 4.533353 4.691666 2.770026 2.450472 16 H 4.480714 4.671582 5.444620 3.487528 3.706290 11 12 13 14 15 11 H 0.000000 12 C 2.131687 0.000000 13 H 2.557382 1.077070 0.000000 14 C 3.174368 1.316779 2.073951 0.000000 15 H 3.472006 2.094311 3.044143 1.074679 0.000000 16 H 4.083164 2.093265 2.419232 1.073358 1.822749 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 -2.186709 -0.989745 -0.190349 2 1 0 -2.317871 -0.940933 -1.255887 3 1 0 -2.675224 -1.804743 0.308882 4 6 0 -1.469184 -0.100911 0.464782 5 1 0 -1.359091 -0.185427 1.532893 6 6 0 -0.758218 1.070472 -0.162149 7 1 0 -0.898542 1.057052 -1.237660 8 1 0 -1.187813 1.996794 0.209758 9 6 0 0.758486 1.070411 0.162304 10 1 0 0.898821 1.056693 1.237800 11 1 0 1.188404 1.996709 -0.209379 12 6 0 1.469293 -0.100892 -0.464841 13 1 0 1.359896 -0.184729 -1.533056 14 6 0 2.186256 -0.990130 0.190234 15 1 0 2.316792 -0.941768 1.255859 16 1 0 2.675083 -1.804879 -0.309095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7476610 2.1805629 1.7808722 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 218.6649191713 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.000195 0.010424 0.000109 Ang= -1.19 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) = -231.691636811 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.000790092 0.000901373 -0.000237010 2 1 -0.000025690 0.000336578 -0.000196659 3 1 -0.000053882 0.000389740 0.000106156 4 6 0.000711703 -0.001397510 0.000993090 5 1 0.000134624 -0.000318956 0.000074705 6 6 0.000085036 0.000177035 -0.000920012 7 1 -0.000018653 -0.000107199 -0.000225661 8 1 -0.000175157 -0.000076507 0.000505275 9 6 -0.000779967 0.000070996 0.000483586 10 1 -0.000149096 0.000164592 0.000135955 11 1 0.000376216 -0.000034437 -0.000350521 12 6 0.001681883 0.000544456 0.000439661 13 1 0.000261421 0.000160719 0.000162710 14 6 -0.000825108 -0.000266445 -0.000761928 15 1 -0.000320406 -0.000204308 -0.000011145 16 1 -0.000112829 -0.000340126 -0.000198201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681883 RMS 0.000518144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001870742 RMS 0.000384446 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 10 11 9 12 13 DE= -1.58D-04 DEPred=-3.16D-04 R= 4.99D-01 Trust test= 4.99D-01 RLast= 5.14D-01 DXMaxT set to 6.72D-01 ITU= 0 0 -1 -1 1 1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00303 0.01264 0.01273 Eigenvalues --- 0.02681 0.02681 0.02723 0.03240 0.04009 Eigenvalues --- 0.04660 0.05342 0.05392 0.08912 0.09083 Eigenvalues --- 0.12700 0.12799 0.13989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16080 0.16383 0.19742 0.21960 Eigenvalues --- 0.22000 0.23384 0.28519 0.28920 0.33875 Eigenvalues --- 0.36249 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37244 0.37377 0.38050 Eigenvalues --- 0.53940 0.61217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.72039669D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74856 0.25144 Iteration 1 RMS(Cart)= 0.02165912 RMS(Int)= 0.00017651 Iteration 2 RMS(Cart)= 0.00031780 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 -0.00006 -0.00002 -0.00020 -0.00022 2.03065 R2 2.02836 -0.00005 -0.00007 -0.00010 -0.00016 2.02819 R3 2.48846 -0.00187 -0.00063 -0.00175 -0.00238 2.48608 R4 2.03541 -0.00015 -0.00018 -0.00042 -0.00060 2.03481 R5 2.84757 0.00068 0.00125 0.00091 0.00216 2.84973 R6 2.04980 0.00023 0.00023 0.00004 0.00027 2.05007 R7 2.05358 0.00016 0.00011 0.00031 0.00042 2.05400 R8 2.93100 0.00016 -0.00065 0.00103 0.00038 2.93139 R9 2.04979 0.00024 0.00023 0.00006 0.00029 2.05008 R10 2.05364 0.00013 0.00008 0.00027 0.00036 2.05400 R11 2.84748 0.00072 0.00131 0.00099 0.00230 2.84977 R12 2.03537 -0.00013 -0.00016 -0.00039 -0.00055 2.03481 R13 2.48835 -0.00178 -0.00058 -0.00167 -0.00225 2.48610 R14 2.03085 -0.00005 -0.00001 -0.00018 -0.00020 2.03065 R15 2.02835 -0.00005 -0.00006 -0.00009 -0.00016 2.02819 A1 2.02650 0.00051 0.00136 0.00197 0.00332 2.02982 A2 2.12835 -0.00023 -0.00057 -0.00102 -0.00160 2.12675 A3 2.12834 -0.00028 -0.00079 -0.00094 -0.00174 2.12660 A4 2.08988 -0.00016 -0.00009 -0.00028 -0.00037 2.08951 A5 2.18316 -0.00034 -0.00086 -0.00127 -0.00213 2.18103 A6 2.01015 0.00049 0.00095 0.00155 0.00250 2.01265 A7 1.91970 0.00001 0.00028 -0.00044 -0.00016 1.91953 A8 1.91105 -0.00032 -0.00202 -0.00111 -0.00313 1.90792 A9 1.95445 0.00012 0.00080 -0.00021 0.00059 1.95504 A10 1.87416 0.00008 0.00064 0.00084 0.00148 1.87565 A11 1.91125 -0.00008 0.00056 0.00014 0.00070 1.91195 A12 1.89127 0.00018 -0.00028 0.00085 0.00057 1.89184 A13 1.91126 -0.00008 0.00055 0.00012 0.00068 1.91194 A14 1.89154 0.00014 -0.00038 0.00064 0.00027 1.89180 A15 1.95439 0.00015 0.00085 -0.00014 0.00071 1.95510 A16 1.87414 0.00009 0.00065 0.00085 0.00150 1.87564 A17 1.91964 0.00000 0.00028 -0.00037 -0.00010 1.91954 A18 1.91092 -0.00031 -0.00198 -0.00104 -0.00302 1.90790 A19 2.01017 0.00048 0.00095 0.00153 0.00248 2.01266 A20 2.18308 -0.00032 -0.00085 -0.00117 -0.00202 2.18105 A21 2.08993 -0.00017 -0.00010 -0.00036 -0.00046 2.08947 A22 2.12826 -0.00021 -0.00054 -0.00097 -0.00151 2.12675 A23 2.12839 -0.00029 -0.00081 -0.00097 -0.00178 2.12661 A24 2.02654 0.00050 0.00135 0.00194 0.00328 2.02982 D1 -3.13873 0.00012 -0.00009 0.00448 0.00439 -3.13434 D2 0.00256 0.00012 0.00096 0.00309 0.00405 0.00662 D3 0.00368 -0.00009 -0.00076 -0.00165 -0.00241 0.00127 D4 -3.13821 -0.00009 0.00029 -0.00304 -0.00275 -3.14095 D5 -0.03065 0.00006 -0.01446 0.01660 0.00214 -0.02851 D6 2.02492 -0.00003 -0.01472 0.01670 0.00198 2.02690 D7 -2.16008 0.00006 -0.01591 0.01688 0.00097 -2.15911 D8 3.11066 0.00005 -0.01345 0.01526 0.00182 3.11248 D9 -1.11695 -0.00004 -0.01371 0.01536 0.00165 -1.11530 D10 0.98123 0.00006 -0.01490 0.01555 0.00064 0.98188 D11 -0.98079 0.00001 -0.03844 0.00454 -0.03390 -1.01469 D12 -3.02017 -0.00013 -0.03931 0.00309 -0.03622 -3.05639 D13 1.15335 0.00006 -0.03712 0.00406 -0.03307 1.12028 D14 -3.11505 -0.00003 -0.03973 0.00515 -0.03457 3.13356 D15 1.12876 -0.00017 -0.04060 0.00371 -0.03689 1.09186 D16 -0.98090 0.00002 -0.03841 0.00467 -0.03374 -1.01465 D17 1.12889 -0.00019 -0.04064 0.00359 -0.03706 1.09183 D18 -0.91049 -0.00033 -0.04152 0.00214 -0.03937 -0.94987 D19 -3.02015 -0.00014 -0.03933 0.00310 -0.03622 -3.05638 D20 0.98214 0.00004 -0.01554 0.01509 -0.00045 0.98169 D21 -2.15957 0.00006 -0.01645 0.01709 0.00064 -2.15893 D22 3.11150 0.00004 -0.01406 0.01489 0.00083 3.11233 D23 -0.03021 0.00006 -0.01497 0.01689 0.00192 -0.02829 D24 -1.11625 -0.00003 -0.01429 0.01508 0.00079 -1.11546 D25 2.02522 -0.00002 -0.01519 0.01708 0.00188 2.02710 D26 0.00278 0.00011 0.00090 0.00283 0.00373 0.00651 D27 -3.13775 -0.00011 0.00018 -0.00374 -0.00356 -3.14131 D28 -3.13894 0.00013 -0.00004 0.00491 0.00487 -3.13408 D29 0.00371 -0.00010 -0.00076 -0.00166 -0.00243 0.00129 Item Value Threshold Converged? Maximum Force 0.001871 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.061508 0.001800 NO RMS Displacement 0.021647 0.001200 NO Predicted change in Energy=-3.077192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053807 0.471582 1.516600 2 1 0 0.254650 -0.176510 0.683325 3 1 0 0.342407 0.106170 2.483605 4 6 0 -0.508653 1.650442 1.359514 5 1 0 -0.688127 2.274961 2.218121 6 6 0 -0.941850 2.231961 0.037291 7 1 0 -0.695150 1.547455 -0.767379 8 1 0 -2.021202 2.360089 0.037220 9 6 0 -0.285219 3.610798 -0.234620 10 1 0 -0.538620 4.297677 0.565939 11 1 0 -0.701758 4.013647 -1.154198 12 6 0 1.213174 3.506726 -0.369373 13 1 0 1.561160 2.822295 -1.124294 14 6 0 2.083609 4.176824 0.354565 15 1 0 1.774545 4.863256 1.121376 16 1 0 3.141864 4.063930 0.215762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074574 0.000000 3 H 1.073273 1.824450 0.000000 4 C 1.315579 2.092276 2.091091 0.000000 5 H 2.072384 3.042062 2.415810 1.076773 0.000000 6 C 2.505718 2.765810 3.486081 1.508011 2.195961 7 H 2.633439 2.445142 3.704420 2.137536 3.072870 8 H 3.171858 3.468615 4.080637 2.130696 2.557472 9 C 3.610594 3.934181 4.479406 2.536568 2.821832 10 H 3.986694 4.545482 4.692801 2.763785 2.615997 11 H 4.500029 4.674251 5.439878 3.455542 3.794174 12 C 3.756744 3.948818 4.523439 3.065864 3.439086 13 H 3.843473 3.737283 4.677567 3.438992 4.065785 14 C 4.381694 4.733359 4.912720 3.756640 3.843494 15 H 4.733281 5.282160 5.151365 3.948655 3.737229 16 H 4.912560 5.151306 5.352003 4.523203 4.677466 6 7 8 9 10 6 C 0.000000 7 H 1.084852 0.000000 8 H 1.086930 1.751048 0.000000 9 C 1.551222 2.170083 2.156805 0.000000 10 H 2.170080 3.060386 2.496366 1.084855 0.000000 11 H 2.156779 2.496352 2.427894 1.086929 1.751045 12 C 2.536637 2.763848 3.455616 1.508035 2.137567 13 H 2.821850 2.616016 3.794215 2.195990 3.072900 14 C 3.610617 3.986708 4.500079 2.505767 2.633508 15 H 3.934179 4.545474 4.674285 2.765865 2.445224 16 H 4.479362 4.692749 5.439872 3.486126 3.704487 11 12 13 14 15 11 H 0.000000 12 C 2.130700 0.000000 13 H 2.557540 1.076776 0.000000 14 C 3.171949 1.315589 2.072373 0.000000 15 H 3.468739 2.092282 3.042055 1.074574 0.000000 16 H 4.080778 2.091102 2.415789 1.073274 1.824451 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 -2.182421 -0.987539 -0.191942 2 1 0 -2.323836 -0.921165 -1.255100 3 1 0 -2.659161 -1.813424 0.300552 4 6 0 -1.459531 -0.108918 0.468515 5 1 0 -1.335056 -0.212240 1.533068 6 6 0 -0.760891 1.075506 -0.150468 7 1 0 -0.918615 1.079607 -1.223785 8 1 0 -1.188879 1.992737 0.245677 9 6 0 0.760858 1.075527 0.150483 10 1 0 0.918574 1.079637 1.223805 11 1 0 1.188781 1.992793 -0.245649 12 6 0 1.459627 -0.108838 -0.468525 13 1 0 1.335051 -0.212244 -1.533060 14 6 0 2.182426 -0.987553 0.191927 15 1 0 2.323755 -0.921265 1.255102 16 1 0 2.658979 -1.813551 -0.300556 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7331816 2.1921140 1.7866430 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 218.7878064116 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000047 -0.001448 -0.000042 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=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) = -231.691665967 A.U. after 10 cycles NFock= 10 Conv=0.86D-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 0.000232082 0.000010340 0.000016100 2 1 -0.000089865 -0.000059902 0.000008920 3 1 -0.000069732 -0.000033766 0.000017757 4 6 0.000009742 0.000015444 0.000050416 5 1 -0.000045713 -0.000019329 0.000053281 6 6 0.000016915 0.000212177 -0.000093971 7 1 0.000008670 -0.000021678 -0.000061264 8 1 -0.000007347 0.000008711 0.000005469 9 6 -0.000171319 -0.000136627 -0.000022692 10 1 -0.000034150 0.000030772 0.000042704 11 1 -0.000003091 -0.000000639 -0.000011825 12 6 0.000037508 -0.000059387 0.000006756 13 1 0.000033449 0.000031535 -0.000066194 14 6 0.000070209 -0.000136131 0.000183660 15 1 0.000006163 0.000094774 -0.000064748 16 1 0.000006479 0.000063707 -0.000064370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232082 RMS 0.000076622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172549 RMS 0.000054372 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 10 11 9 12 13 14 DE= -2.92D-05 DEPred=-3.08D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.1307D+00 3.2474D-01 Trust test= 9.47D-01 RLast= 1.08D-01 DXMaxT set to 6.72D-01 ITU= 1 0 0 -1 -1 1 1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00300 0.01262 0.01292 Eigenvalues --- 0.02681 0.02681 0.03042 0.03324 0.04008 Eigenvalues --- 0.04702 0.05341 0.05473 0.08933 0.09090 Eigenvalues --- 0.12703 0.12834 0.14266 0.16000 0.16000 Eigenvalues --- 0.16000 0.16067 0.16262 0.19928 0.21965 Eigenvalues --- 0.22001 0.23621 0.28465 0.28525 0.33909 Eigenvalues --- 0.36276 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37236 0.37289 0.38053 Eigenvalues --- 0.53942 0.61175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-6.54035672D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78347 0.15211 0.06442 Iteration 1 RMS(Cart)= 0.00398128 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03065 0.00001 0.00004 -0.00001 0.00003 2.03068 R2 2.02819 0.00001 0.00002 -0.00001 0.00001 2.02821 R3 2.48608 0.00011 0.00036 -0.00025 0.00010 2.48618 R4 2.03481 0.00004 0.00008 0.00000 0.00008 2.03489 R5 2.84973 0.00017 -0.00015 0.00071 0.00056 2.85029 R6 2.05007 0.00006 0.00000 0.00015 0.00015 2.05023 R7 2.05400 0.00001 -0.00006 0.00010 0.00003 2.05403 R8 2.93139 -0.00012 -0.00025 -0.00026 -0.00051 2.93087 R9 2.05008 0.00006 0.00000 0.00015 0.00015 2.05023 R10 2.05400 0.00001 -0.00006 0.00009 0.00004 2.05403 R11 2.84977 0.00015 -0.00016 0.00068 0.00052 2.85029 R12 2.03481 0.00004 0.00008 0.00000 0.00008 2.03489 R13 2.48610 0.00010 0.00034 -0.00025 0.00008 2.48619 R14 2.03065 0.00001 0.00004 -0.00001 0.00003 2.03068 R15 2.02819 0.00001 0.00002 -0.00001 0.00001 2.02821 A1 2.02982 -0.00001 -0.00037 0.00046 0.00009 2.02990 A2 2.12675 0.00002 0.00020 -0.00014 0.00006 2.12681 A3 2.12660 -0.00001 0.00017 -0.00030 -0.00013 2.12647 A4 2.08951 -0.00005 0.00006 -0.00031 -0.00026 2.08926 A5 2.18103 0.00005 0.00024 -0.00013 0.00011 2.18113 A6 2.01265 0.00000 -0.00030 0.00045 0.00015 2.01280 A7 1.91953 0.00000 0.00011 0.00008 0.00019 1.91972 A8 1.90792 -0.00003 0.00016 -0.00051 -0.00035 1.90757 A9 1.95504 0.00009 0.00008 0.00021 0.00029 1.95533 A10 1.87565 0.00001 -0.00016 0.00015 0.00000 1.87564 A11 1.91195 -0.00003 -0.00001 0.00003 0.00002 1.91197 A12 1.89184 -0.00003 -0.00020 0.00003 -0.00016 1.89168 A13 1.91194 -0.00003 -0.00001 0.00003 0.00002 1.91196 A14 1.89180 -0.00003 -0.00015 0.00003 -0.00013 1.89168 A15 1.95510 0.00007 0.00006 0.00015 0.00022 1.95532 A16 1.87564 0.00001 -0.00016 0.00016 0.00000 1.87564 A17 1.91954 0.00000 0.00009 0.00008 0.00017 1.91972 A18 1.90790 -0.00003 0.00015 -0.00045 -0.00030 1.90759 A19 2.01266 0.00000 -0.00029 0.00044 0.00014 2.01280 A20 2.18105 0.00005 0.00022 -0.00014 0.00008 2.18114 A21 2.08947 -0.00005 0.00007 -0.00030 -0.00023 2.08925 A22 2.12675 0.00002 0.00019 -0.00012 0.00007 2.12682 A23 2.12661 -0.00001 0.00018 -0.00032 -0.00014 2.12647 A24 2.02982 -0.00001 -0.00037 0.00045 0.00009 2.02990 D1 -3.13434 -0.00011 -0.00097 -0.00263 -0.00361 -3.13795 D2 0.00662 -0.00007 -0.00063 -0.00058 -0.00121 0.00541 D3 0.00127 0.00005 0.00033 0.00045 0.00078 0.00205 D4 -3.14095 0.00009 0.00067 0.00251 0.00318 -3.13778 D5 -0.02851 -0.00002 -0.00417 0.00073 -0.00344 -0.03194 D6 2.02690 -0.00002 -0.00420 0.00066 -0.00354 2.02337 D7 -2.15911 -0.00003 -0.00429 0.00050 -0.00379 -2.16290 D8 3.11248 0.00002 -0.00384 0.00271 -0.00113 3.11135 D9 -1.11530 0.00001 -0.00387 0.00264 -0.00123 -1.11653 D10 0.98188 0.00000 -0.00396 0.00247 -0.00148 0.98039 D11 -1.01469 0.00000 -0.00251 0.00138 -0.00112 -1.01582 D12 -3.05639 0.00002 -0.00223 0.00116 -0.00107 -3.05746 D13 1.12028 0.00003 -0.00235 0.00161 -0.00074 1.11954 D14 3.13356 -0.00003 -0.00269 0.00112 -0.00157 3.13199 D15 1.09186 -0.00001 -0.00241 0.00090 -0.00151 1.09035 D16 -1.01465 0.00000 -0.00254 0.00135 -0.00119 -1.01583 D17 1.09183 -0.00001 -0.00239 0.00090 -0.00149 1.09034 D18 -0.94987 0.00001 -0.00211 0.00068 -0.00143 -0.95130 D19 -3.05638 0.00002 -0.00223 0.00113 -0.00110 -3.05748 D20 0.98169 0.00001 -0.00389 0.00277 -0.00112 0.98057 D21 -2.15893 -0.00004 -0.00435 0.00032 -0.00404 -2.16297 D22 3.11233 0.00002 -0.00378 0.00296 -0.00082 3.11151 D23 -0.02829 -0.00002 -0.00425 0.00052 -0.00373 -0.03203 D24 -1.11546 0.00002 -0.00383 0.00294 -0.00090 -1.11636 D25 2.02710 -0.00003 -0.00430 0.00049 -0.00381 2.02329 D26 0.00651 -0.00007 -0.00058 -0.00047 -0.00105 0.00546 D27 -3.14131 0.00010 0.00082 0.00295 0.00377 -3.13755 D28 -3.13408 -0.00012 -0.00106 -0.00302 -0.00409 -3.13816 D29 0.00129 0.00005 0.00033 0.00040 0.00073 0.00202 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.013539 0.001800 NO RMS Displacement 0.003979 0.001200 NO Predicted change in Energy=-1.527775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051367 0.468423 1.516647 2 1 0 0.247825 -0.181302 0.683576 3 1 0 0.337506 0.101487 2.483814 4 6 0 -0.507378 1.649132 1.359742 5 1 0 -0.685404 2.273622 2.218725 6 6 0 -0.940711 2.231635 0.037659 7 1 0 -0.694481 1.547550 -0.767623 8 1 0 -2.020061 2.359924 0.038187 9 6 0 -0.284350 3.610395 -0.233750 10 1 0 -0.538590 4.297317 0.566613 11 1 0 -0.700383 4.013002 -1.153686 12 6 0 1.214418 3.506950 -0.367890 13 1 0 1.563188 2.821967 -1.122006 14 6 0 2.084327 4.180506 0.353548 15 1 0 1.774744 4.870421 1.117041 16 1 0 3.142620 4.070275 0.212857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073280 1.824519 0.000000 4 C 1.315632 2.092372 2.091070 0.000000 5 H 2.072315 3.042080 2.415531 1.076816 0.000000 6 C 2.506100 2.766241 3.486408 1.508307 2.196358 7 H 2.634140 2.445986 3.705123 2.137992 3.073359 8 H 3.170873 3.466651 4.079186 2.130715 2.558027 9 C 3.612282 3.937215 4.481550 2.536831 2.821780 10 H 3.988865 4.548644 4.695551 2.764582 2.616557 11 H 4.501093 4.676196 5.441375 3.455785 3.794577 12 C 3.759895 3.955135 4.527513 3.066069 3.438168 13 H 3.845421 3.742985 4.680304 3.438293 4.064152 14 C 4.389224 4.744157 4.922175 3.759948 3.845322 15 H 4.744185 5.295213 5.164925 3.955210 3.742913 16 H 4.922302 5.165010 5.364438 4.527667 4.680304 6 7 8 9 10 6 C 0.000000 7 H 1.084934 0.000000 8 H 1.086948 1.751126 0.000000 9 C 1.550952 2.169921 2.156460 0.000000 10 H 2.169917 3.060345 2.495494 1.084934 0.000000 11 H 2.156462 2.495502 2.427916 1.086948 1.751126 12 C 2.536825 2.764586 3.455781 1.508310 2.137992 13 H 2.821848 2.616639 3.794629 2.196364 3.073363 14 C 3.612304 3.988892 4.501108 2.506108 2.634147 15 H 3.937252 4.548682 4.676224 2.766256 2.446003 16 H 4.481617 4.695619 5.441424 3.486413 3.705131 11 12 13 14 15 11 H 0.000000 12 C 2.130734 0.000000 13 H 2.557992 1.076817 0.000000 14 C 3.170871 1.315634 2.072312 0.000000 15 H 3.466644 2.092376 3.042080 1.074591 0.000000 16 H 4.079142 2.091068 2.415520 1.073280 1.824519 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 -2.186237 -0.986140 -0.191440 2 1 0 -2.331856 -0.916770 -1.253856 3 1 0 -2.665139 -1.810549 0.301442 4 6 0 -1.459702 -0.110086 0.468534 5 1 0 -1.333995 -0.214780 1.532851 6 6 0 -0.760800 1.074678 -0.150222 7 1 0 -0.918883 1.079586 -1.223566 8 1 0 -1.188630 1.991646 0.246749 9 6 0 0.760774 1.074680 0.150218 10 1 0 0.918851 1.079590 1.223564 11 1 0 1.188603 1.991652 -0.246749 12 6 0 1.459665 -0.110102 -0.468525 13 1 0 1.334096 -0.214715 -1.532866 14 6 0 2.186255 -0.986116 0.191442 15 1 0 2.331905 -0.916729 1.253853 16 1 0 2.665311 -1.810418 -0.301470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7437551 2.1870980 1.7841702 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 218.7414223212 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche_step1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000207 -0.000003 Ang= 0.02 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) = -231.691666752 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 -0.000079222 -0.000063588 0.000012986 2 1 0.000049079 0.000012143 0.000003668 3 1 0.000043212 0.000010115 -0.000005761 4 6 -0.000090623 -0.000036894 -0.000017553 5 1 0.000036844 0.000031156 -0.000009404 6 6 0.000042906 0.000104391 0.000017443 7 1 0.000005726 -0.000009270 0.000009413 8 1 -0.000007185 -0.000014684 0.000002794 9 6 -0.000018359 -0.000120885 0.000007114 10 1 0.000014023 0.000002238 0.000002606 11 1 0.000010635 0.000013866 -0.000003221 12 6 -0.000026667 0.000096579 -0.000070736 13 1 -0.000011117 -0.000047416 0.000032256 14 6 0.000012515 0.000093145 -0.000060285 15 1 0.000013300 -0.000038670 0.000038438 16 1 0.000004934 -0.000032226 0.000040243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120885 RMS 0.000044056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065889 RMS 0.000023435 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 9 12 13 14 15 DE= -7.84D-07 DEPred=-1.53D-06 R= 5.13D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 1.1307D+00 3.8546D-02 Trust test= 5.13D-01 RLast= 1.28D-02 DXMaxT set to 6.72D-01 ITU= 1 1 0 0 -1 -1 1 1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00167 0.00237 0.00310 0.01262 0.01464 Eigenvalues --- 0.02681 0.02681 0.03303 0.04005 0.04657 Eigenvalues --- 0.04823 0.05341 0.05472 0.08961 0.09093 Eigenvalues --- 0.12705 0.12811 0.14374 0.15999 0.16000 Eigenvalues --- 0.16000 0.16032 0.16364 0.19860 0.21971 Eigenvalues --- 0.22001 0.22765 0.28027 0.28526 0.33785 Eigenvalues --- 0.36274 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.38080 Eigenvalues --- 0.53942 0.61593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.25681112D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62583 0.31759 0.04099 0.01559 Iteration 1 RMS(Cart)= 0.00041747 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00001 0.00000 2.03069 R2 2.02821 0.00000 0.00000 0.00001 0.00001 2.02821 R3 2.48618 0.00004 0.00006 0.00003 0.00008 2.48627 R4 2.03489 0.00000 -0.00001 0.00002 0.00002 2.03490 R5 2.85029 -0.00001 -0.00025 0.00030 0.00005 2.85033 R6 2.05023 0.00000 -0.00006 0.00007 0.00001 2.05024 R7 2.05403 0.00001 -0.00003 0.00004 0.00001 2.05404 R8 2.93087 -0.00003 0.00013 -0.00025 -0.00012 2.93075 R9 2.05023 0.00000 -0.00006 0.00007 0.00001 2.05024 R10 2.05403 0.00000 -0.00003 0.00004 0.00001 2.05404 R11 2.85029 -0.00001 -0.00024 0.00028 0.00003 2.85033 R12 2.03489 0.00000 -0.00001 0.00002 0.00002 2.03490 R13 2.48619 0.00004 0.00006 0.00002 0.00008 2.48627 R14 2.03068 0.00000 0.00000 0.00001 0.00000 2.03069 R15 2.02821 0.00000 0.00000 0.00001 0.00001 2.02821 A1 2.02990 -0.00001 -0.00014 0.00007 -0.00007 2.02983 A2 2.12681 0.00001 0.00003 0.00003 0.00006 2.12687 A3 2.12647 0.00000 0.00010 -0.00009 0.00001 2.12648 A4 2.08926 0.00000 0.00011 -0.00012 -0.00001 2.08925 A5 2.18113 0.00002 0.00003 0.00006 0.00009 2.18122 A6 2.01280 -0.00002 -0.00014 0.00006 -0.00008 2.01271 A7 1.91972 -0.00002 -0.00004 -0.00006 -0.00010 1.91962 A8 1.90757 -0.00002 0.00018 -0.00025 -0.00007 1.90750 A9 1.95533 0.00005 -0.00009 0.00026 0.00017 1.95550 A10 1.87564 0.00001 -0.00004 0.00002 -0.00003 1.87562 A11 1.91197 -0.00001 -0.00001 0.00000 -0.00002 1.91195 A12 1.89168 0.00000 0.00001 0.00003 0.00004 1.89172 A13 1.91196 -0.00001 -0.00001 0.00000 -0.00001 1.91195 A14 1.89168 0.00000 0.00001 0.00004 0.00005 1.89173 A15 1.95532 0.00006 -0.00007 0.00024 0.00018 1.95549 A16 1.87564 0.00001 -0.00004 0.00002 -0.00002 1.87562 A17 1.91972 -0.00002 -0.00004 -0.00006 -0.00010 1.91961 A18 1.90759 -0.00003 0.00016 -0.00026 -0.00010 1.90750 A19 2.01280 -0.00003 -0.00013 0.00005 -0.00008 2.01272 A20 2.18114 0.00002 0.00003 0.00005 0.00008 2.18122 A21 2.08925 0.00000 0.00010 -0.00010 0.00000 2.08925 A22 2.12682 0.00001 0.00003 0.00003 0.00006 2.12687 A23 2.12647 0.00000 0.00010 -0.00010 0.00001 2.12647 A24 2.02990 -0.00001 -0.00013 0.00007 -0.00007 2.02983 D1 -3.13795 0.00006 0.00110 0.00030 0.00140 -3.13655 D2 0.00541 0.00003 0.00028 -0.00013 0.00016 0.00556 D3 0.00205 -0.00002 -0.00020 0.00029 0.00009 0.00214 D4 -3.13778 -0.00005 -0.00102 -0.00014 -0.00115 -3.13893 D5 -0.03194 0.00002 0.00027 -0.00045 -0.00018 -0.03213 D6 2.02337 0.00000 0.00030 -0.00062 -0.00032 2.02305 D7 -2.16290 0.00001 0.00038 -0.00058 -0.00020 -2.16310 D8 3.11135 -0.00001 -0.00051 -0.00086 -0.00137 3.10997 D9 -1.11653 -0.00003 -0.00048 -0.00103 -0.00151 -1.11804 D10 0.98039 -0.00001 -0.00041 -0.00099 -0.00140 0.97899 D11 -1.01582 0.00000 -0.00004 0.00057 0.00053 -1.01529 D12 -3.05746 0.00000 0.00001 0.00052 0.00053 -3.05693 D13 1.11954 0.00000 -0.00015 0.00067 0.00051 1.12006 D14 3.13199 0.00000 0.00008 0.00048 0.00056 3.13255 D15 1.09035 0.00000 0.00014 0.00043 0.00056 1.09091 D16 -1.01583 0.00000 -0.00003 0.00057 0.00054 -1.01529 D17 1.09034 0.00000 0.00013 0.00044 0.00058 1.09092 D18 -0.95130 0.00000 0.00019 0.00039 0.00058 -0.95072 D19 -3.05748 0.00000 0.00002 0.00053 0.00056 -3.05692 D20 0.98057 -0.00002 -0.00052 -0.00109 -0.00161 0.97896 D21 -2.16297 0.00002 0.00045 -0.00060 -0.00015 -2.16312 D22 3.11151 -0.00001 -0.00061 -0.00096 -0.00158 3.10994 D23 -0.03203 0.00003 0.00036 -0.00047 -0.00011 -0.03214 D24 -1.11636 -0.00003 -0.00060 -0.00112 -0.00172 -1.11808 D25 2.02329 0.00000 0.00038 -0.00063 -0.00026 2.02303 D26 0.00546 0.00003 0.00024 -0.00013 0.00011 0.00557 D27 -3.13755 -0.00006 -0.00120 -0.00021 -0.00140 -3.13895 D28 -3.13816 0.00007 0.00125 0.00038 0.00163 -3.13653 D29 0.00202 -0.00003 -0.00018 0.00030 0.00012 0.00214 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-2.843497D-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 = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.551 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3156 -DE/DX = 0.0 ! ! 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) 116.3048 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8573 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8379 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7056 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9696 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3247 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9919 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2959 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.032 -DE/DX = 0.0001 ! ! A10 A(7,6,8) 107.4664 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5477 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3851 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5474 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3852 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0315 -DE/DX = 0.0001 ! ! A16 A(10,9,11) 107.4663 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9917 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2971 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3248 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.97 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7051 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8575 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8376 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3048 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7915 -DE/DX = 0.0001 ! ! D2 D(2,1,4,6) 0.3099 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1173 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7813 -DE/DX = -0.0001 ! ! D5 D(1,4,6,7) -1.8303 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 115.9303 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -123.9251 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 178.2671 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -63.9723 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.1723 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.2021 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -175.1796 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.1451 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.4498 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.4723 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.203 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.472 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -54.5055 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1809 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.1826 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9289 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 178.2764 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -1.8351 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -63.9626 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 115.9259 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.3126 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.7682 -DE/DX = -0.0001 ! ! D28 D(13,12,14,15) -179.8034 -DE/DX = 0.0001 ! ! D29 D(13,12,14,16) 0.1158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051367 0.468423 1.516647 2 1 0 0.247825 -0.181302 0.683576 3 1 0 0.337506 0.101487 2.483814 4 6 0 -0.507378 1.649132 1.359742 5 1 0 -0.685404 2.273622 2.218725 6 6 0 -0.940711 2.231635 0.037659 7 1 0 -0.694481 1.547550 -0.767623 8 1 0 -2.020061 2.359924 0.038187 9 6 0 -0.284350 3.610395 -0.233750 10 1 0 -0.538590 4.297317 0.566613 11 1 0 -0.700383 4.013002 -1.153686 12 6 0 1.214418 3.506950 -0.367890 13 1 0 1.563188 2.821967 -1.122006 14 6 0 2.084327 4.180506 0.353548 15 1 0 1.774744 4.870421 1.117041 16 1 0 3.142620 4.070275 0.212857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073280 1.824519 0.000000 4 C 1.315632 2.092372 2.091070 0.000000 5 H 2.072315 3.042080 2.415531 1.076816 0.000000 6 C 2.506100 2.766241 3.486408 1.508307 2.196358 7 H 2.634140 2.445986 3.705123 2.137992 3.073359 8 H 3.170873 3.466651 4.079186 2.130715 2.558027 9 C 3.612282 3.937215 4.481550 2.536831 2.821780 10 H 3.988865 4.548644 4.695551 2.764582 2.616557 11 H 4.501093 4.676196 5.441375 3.455785 3.794577 12 C 3.759895 3.955135 4.527513 3.066069 3.438168 13 H 3.845421 3.742985 4.680304 3.438293 4.064152 14 C 4.389224 4.744157 4.922175 3.759948 3.845322 15 H 4.744185 5.295213 5.164925 3.955210 3.742913 16 H 4.922302 5.165010 5.364438 4.527667 4.680304 6 7 8 9 10 6 C 0.000000 7 H 1.084934 0.000000 8 H 1.086948 1.751126 0.000000 9 C 1.550952 2.169921 2.156460 0.000000 10 H 2.169917 3.060345 2.495494 1.084934 0.000000 11 H 2.156462 2.495502 2.427916 1.086948 1.751126 12 C 2.536825 2.764586 3.455781 1.508310 2.137992 13 H 2.821848 2.616639 3.794629 2.196364 3.073363 14 C 3.612304 3.988892 4.501108 2.506108 2.634147 15 H 3.937252 4.548682 4.676224 2.766256 2.446003 16 H 4.481617 4.695619 5.441424 3.486413 3.705131 11 12 13 14 15 11 H 0.000000 12 C 2.130734 0.000000 13 H 2.557992 1.076817 0.000000 14 C 3.170871 1.315634 2.072312 0.000000 15 H 3.466644 2.092376 3.042080 1.074591 0.000000 16 H 4.079142 2.091068 2.415520 1.073280 1.824519 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 -2.186237 -0.986140 -0.191440 2 1 0 -2.331856 -0.916770 -1.253856 3 1 0 -2.665139 -1.810549 0.301442 4 6 0 -1.459702 -0.110086 0.468534 5 1 0 -1.333995 -0.214780 1.532851 6 6 0 -0.760800 1.074678 -0.150222 7 1 0 -0.918883 1.079586 -1.223566 8 1 0 -1.188630 1.991646 0.246749 9 6 0 0.760774 1.074680 0.150218 10 1 0 0.918851 1.079590 1.223564 11 1 0 1.188603 1.991652 -0.246749 12 6 0 1.459665 -0.110102 -0.468525 13 1 0 1.334096 -0.214715 -1.532866 14 6 0 2.186255 -0.986116 0.191442 15 1 0 2.331905 -0.916729 1.253853 16 1 0 2.665311 -1.810418 -0.301470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7437551 2.1870980 1.7841702 ********************************************************************** 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 -1.09906 -1.04818 -0.97730 -0.86485 Alpha occ. eigenvalues -- -0.75867 -0.75496 -0.64667 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59893 -0.55353 -0.52381 -0.49996 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19006 0.19677 0.28447 0.28764 0.30650 Alpha virt. eigenvalues -- 0.32444 0.33117 0.35712 0.36486 0.37663 Alpha virt. eigenvalues -- 0.38334 0.38904 0.44011 0.50063 0.52803 Alpha virt. eigenvalues -- 0.59280 0.61876 0.84675 0.90497 0.93240 Alpha virt. eigenvalues -- 0.94765 0.94783 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08804 1.09195 1.12179 1.12278 1.15003 Alpha virt. eigenvalues -- 1.19761 1.22992 1.27929 1.30673 1.34605 Alpha virt. eigenvalues -- 1.35058 1.37260 1.40328 1.40430 1.44115 Alpha virt. eigenvalues -- 1.46234 1.48712 1.62138 1.62825 1.65833 Alpha virt. eigenvalues -- 1.72971 1.76971 1.97848 2.18714 2.25549 Alpha virt. eigenvalues -- 2.49060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187671 0.399988 0.396378 0.548980 -0.040206 -0.078366 2 H 0.399988 0.472004 -0.021812 -0.055079 0.002328 -0.001966 3 H 0.396378 -0.021812 0.467188 -0.051150 -0.002165 0.002631 4 C 0.548980 -0.055079 -0.051150 5.266770 0.398157 0.267105 5 H -0.040206 0.002328 -0.002165 0.398157 0.461004 -0.041245 6 C -0.078366 -0.001966 0.002631 0.267105 -0.041245 5.458622 7 H 0.001956 0.002358 0.000056 -0.050514 0.002266 0.391231 8 H 0.000533 0.000080 -0.000064 -0.048806 -0.000155 0.387697 9 C 0.000849 0.000001 -0.000071 -0.090319 -0.000404 0.248410 10 H 0.000080 0.000004 0.000001 -0.001253 0.001942 -0.041198 11 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045024 12 C 0.000697 0.000027 0.000006 0.001744 0.000186 -0.090323 13 H 0.000059 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000697 0.000059 0.000850 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 0.001956 0.000533 0.000849 0.000080 -0.000049 0.000697 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 -0.050514 -0.048806 -0.090319 -0.001253 0.003923 0.001744 5 H 0.002266 -0.000155 -0.000404 0.001942 -0.000024 0.000186 6 C 0.391231 0.387697 0.248410 -0.041198 -0.045024 -0.090323 7 H 0.500979 -0.023218 -0.041197 0.002907 -0.001295 -0.001253 8 H -0.023218 0.503821 -0.045024 -0.001295 -0.001405 0.003923 9 C -0.041197 -0.045024 5.458617 0.391230 0.387699 0.267104 10 H 0.002907 -0.001295 0.391230 0.500980 -0.023217 -0.050515 11 H -0.001295 -0.001405 0.387699 -0.023217 0.503812 -0.048802 12 C -0.001253 0.003923 0.267104 -0.050515 -0.048802 5.266768 13 H 0.001941 -0.000024 -0.041245 0.002266 -0.000155 0.398157 14 C 0.000080 -0.000049 -0.078363 0.001956 0.000532 0.548980 15 H 0.000004 0.000000 -0.001965 0.002358 0.000080 -0.055079 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051151 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 0.000697 0.000027 0.000006 5 H 0.000019 0.000059 0.000028 0.000001 6 C -0.000404 0.000850 0.000001 -0.000071 7 H 0.001941 0.000080 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041245 -0.078363 -0.001965 0.002631 10 H 0.002266 0.001956 0.002358 0.000056 11 H -0.000155 0.000532 0.000080 -0.000064 12 C 0.398157 0.548980 -0.055079 -0.051151 13 H 0.461006 -0.040208 0.002328 -0.002165 14 C -0.040208 5.187673 0.399987 0.396378 15 H 0.002328 0.399987 0.472004 -0.021812 16 H -0.002165 0.396378 -0.021812 0.467188 Mulliken charges: 1 1 C -0.418509 2 H 0.202039 3 H 0.208997 4 C -0.190471 5 H 0.218210 6 C -0.457949 7 H 0.213697 8 H 0.223986 9 C -0.457953 10 H 0.213698 11 H 0.223989 12 C -0.190468 13 H 0.218210 14 C -0.418512 15 H 0.202039 16 H 0.208997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007473 4 C 0.027739 6 C -0.020266 9 C -0.020266 12 C 0.027742 14 C -0.007476 Electronic spatial extent (au): = 735.7478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.3824 Z= 0.0000 Tot= 0.3824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7233 YY= -38.3950 ZZ= -36.3664 XY= 0.0001 XZ= 0.6161 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8951 YY= 0.4332 ZZ= 2.4618 XY= 0.0001 XZ= 0.6161 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= 1.2508 ZZZ= -0.0002 XYY= -0.0004 XXY= -8.2195 XXZ= -0.0008 XZZ= 0.0005 YZZ= -0.8624 YYZ= 0.0000 XYZ= 0.3111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.8754 YYYY= -250.3556 ZZZZ= -92.9464 XXXY= -0.0044 XXXZ= 8.4284 YYYX= 0.0027 YYYZ= -0.0002 ZZZX= 3.2381 ZZZY= -0.0002 XXYY= -136.6527 XXZZ= -120.9848 YYZZ= -59.6775 XXYZ= 0.0006 YYXZ= -3.8758 ZZXY= 0.0002 N-N= 2.187414223212D+02 E-N=-9.757343887316D+02 KE= 2.312793654765D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RHF|3-21G|C6H10|AM5713|21-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Gauche 1 ,5-butadiene||0,1|C,0.0513672075,0.4684230532,1.5166466837|H,0.2478252 573,-0.1813022557,0.6835759124|H,0.3375062829,0.1014868826,2.483813887 8|C,-0.5073776031,1.6491319522,1.3597418826|H,-0.6854043546,2.27362179 75,2.2187246965|C,-0.9407111116,2.231634572,0.0376594135|H,-0.69448125 65,1.5475495278,-0.7676230994|H,-2.0200613281,2.3599236845,0.038186526 5|C,-0.2843500404,3.6103946442,-0.2337504408|H,-0.5385895716,4.2973174 541,0.5666132686|H,-0.7003833188,4.0130015007,-1.1536856294|C,1.214417 7454,3.5069504059,-0.3678898912|H,1.5631878944,2.8219672011,-1.1220062 965|C,2.0843269459,4.1805060522,0.3535484053|H,1.7747435058,4.87042086 87,1.1170414706|H,3.1426204255,4.070275029,0.2128567098||Version=EM64W -G09RevD.01|State=1-A|HF=-231.6916668|RMSD=2.846e-009|RMSF=4.406e-005| Dipole=-0.1226268,0.0436254,-0.0754774|Quadrupole=-0.2730568,-0.483746 3,0.756803,-1.212572,0.2677307,1.5068006|PG=C01 [X(C6H10)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 13:21:52 2016.