Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5348. 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 13-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant hf/3-21g* geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=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=5,7=1,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.10079 -1.45307 -0.43148 H -0.55419 -0.76319 -0.92134 H -0.12196 -2.4996 -0.4389 C 1.21247 -1.00136 0.19836 H 1.86745 -1.69124 0.68822 C 1.53306 0.50487 0.20904 H 2.41079 0.86152 0.70633 C 0.7035 1.37863 -0.41139 H -0.17423 1.02198 -0.90868 H 0.92625 2.42516 -0.40397 C -1.78898 -0.39801 0.22256 H -1.13955 -1.15628 0.6075 H -2.73779 -0.66655 -0.19282 C -1.40303 0.90401 0.25897 H -2.05922 1.66076 -0.12382 H -0.46098 1.17103 0.6765 Add virtual bond connecting atoms C11 and H2 Dist= 3.25D+00. Add virtual bond connecting atoms H12 and C1 Dist= 3.11D+00. Add virtual bond connecting atoms H12 and H2 Dist= 3.18D+00. Add virtual bond connecting atoms C14 and H9 Dist= 3.21D+00. Add virtual bond connecting atoms H16 and C8 Dist= 3.04D+00. The following ModRedundant input section has been read: B 8 14 F B 1 11 F 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(1,11) 2.261 Frozen ! ! R5 R(1,12) 1.645 estimate D2E/DX2 ! ! R6 R(2,11) 1.7224 estimate D2E/DX2 ! ! R7 R(2,12) 1.6836 estimate D2E/DX2 ! ! R8 R(4,5) 1.07 estimate D2E/DX2 ! ! R9 R(4,6) 1.54 estimate D2E/DX2 ! ! R10 R(6,7) 1.07 estimate D2E/DX2 ! ! R11 R(6,8) 1.3552 estimate D2E/DX2 ! ! R12 R(8,9) 1.07 estimate D2E/DX2 ! ! R13 R(8,10) 1.07 estimate D2E/DX2 ! ! R14 R(8,14) 2.261 Frozen ! ! R15 R(8,16) 1.6071 estimate D2E/DX2 ! ! R16 R(9,14) 1.6992 estimate D2E/DX2 ! ! R17 R(11,12) 1.07 estimate D2E/DX2 ! ! R18 R(11,13) 1.07 estimate D2E/DX2 ! ! R19 R(11,14) 1.3585 estimate D2E/DX2 ! ! R20 R(14,15) 1.0723 estimate D2E/DX2 ! ! R21 R(14,16) 1.0645 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(3,1,12) 91.3681 estimate D2E/DX2 ! ! A5 A(4,1,12) 105.3579 estimate D2E/DX2 ! ! A6 A(1,2,11) 105.7529 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A13 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A14 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A15 A(6,8,16) 92.8859 estimate D2E/DX2 ! ! A16 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(9,8,16) 71.1649 estimate D2E/DX2 ! ! A18 A(10,8,16) 105.813 estimate D2E/DX2 ! ! A19 A(8,9,14) 107.2772 estimate D2E/DX2 ! ! A20 A(2,11,13) 108.9461 estimate D2E/DX2 ! ! A21 A(2,11,14) 90.993 estimate D2E/DX2 ! ! A22 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A23 A(12,11,14) 119.8101 estimate D2E/DX2 ! ! A24 A(13,11,14) 120.1895 estimate D2E/DX2 ! ! A25 A(1,12,11) 110.9943 estimate D2E/DX2 ! ! A26 A(9,14,11) 104.6891 estimate D2E/DX2 ! ! A27 A(9,14,15) 98.5249 estimate D2E/DX2 ! ! A28 A(9,14,16) 67.1776 estimate D2E/DX2 ! ! A29 A(11,14,15) 119.5363 estimate D2E/DX2 ! ! A30 A(11,14,16) 120.1558 estimate D2E/DX2 ! ! A31 A(15,14,16) 120.303 estimate D2E/DX2 ! ! A32 A(8,16,14) 114.0886 estimate D2E/DX2 ! ! D1 D(3,1,2,11) 84.9746 estimate D2E/DX2 ! ! D2 D(4,1,2,11) -95.0254 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 100.7873 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -79.2127 estimate D2E/DX2 ! ! D9 D(3,1,12,11) -126.5413 estimate D2E/DX2 ! ! D10 D(4,1,12,11) 111.7754 estimate D2E/DX2 ! ! D11 D(1,2,11,13) -121.1269 estimate D2E/DX2 ! ! D12 D(1,2,11,14) 116.3462 estimate D2E/DX2 ! ! D13 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D14 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D15 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D16 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D17 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D18 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D19 D(4,6,8,16) 69.8696 estimate D2E/DX2 ! ! D20 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D21 D(7,6,8,10) 0.0 estimate D2E/DX2 ! ! D22 D(7,6,8,16) -110.1304 estimate D2E/DX2 ! ! D23 D(6,8,9,14) 85.4788 estimate D2E/DX2 ! ! D24 D(10,8,9,14) -94.5212 estimate D2E/DX2 ! ! D25 D(16,8,9,14) 3.2673 estimate D2E/DX2 ! ! D26 D(6,8,16,14) -126.2419 estimate D2E/DX2 ! ! D27 D(9,8,16,14) -5.4605 estimate D2E/DX2 ! ! D28 D(10,8,16,14) 111.4411 estimate D2E/DX2 ! ! D29 D(8,9,14,11) -122.0132 estimate D2E/DX2 ! ! D30 D(8,9,14,15) 114.3024 estimate D2E/DX2 ! ! D31 D(8,9,14,16) -5.0689 estimate D2E/DX2 ! ! D32 D(13,11,12,1) 104.2486 estimate D2E/DX2 ! ! D33 D(14,11,12,1) -75.5257 estimate D2E/DX2 ! ! D34 D(2,11,14,9) 4.256 estimate D2E/DX2 ! ! D35 D(2,11,14,15) 113.2016 estimate D2E/DX2 ! ! D36 D(2,11,14,16) -67.5977 estimate D2E/DX2 ! ! D37 D(12,11,14,9) 71.3385 estimate D2E/DX2 ! ! D38 D(12,11,14,15) -179.7159 estimate D2E/DX2 ! ! D39 D(12,11,14,16) -0.5152 estimate D2E/DX2 ! ! D40 D(13,11,14,9) -108.4353 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 0.5103 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 179.711 estimate D2E/DX2 ! ! D43 D(9,14,16,8) 3.5277 estimate D2E/DX2 ! ! D44 D(11,14,16,8) 97.7533 estimate D2E/DX2 ! ! D45 D(15,14,16,8) -83.0522 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100789 -1.453068 -0.431476 2 1 0 -0.554191 -0.763186 -0.921339 3 1 0 -0.121960 -2.499599 -0.438899 4 6 0 1.212469 -1.001355 0.198356 5 1 0 1.867449 -1.691236 0.688219 6 6 0 1.533061 0.504868 0.209040 7 1 0 2.410790 0.861518 0.706325 8 6 0 0.703501 1.378631 -0.411391 9 1 0 -0.174228 1.021981 -0.908677 10 1 0 0.926250 2.425162 -0.403968 11 6 0 -1.788978 -0.398012 0.222558 12 1 0 -1.139554 -1.156281 0.607495 13 1 0 -2.737789 -0.666554 -0.192823 14 6 0 -1.403031 0.904010 0.258966 15 1 0 -2.059216 1.660756 -0.123819 16 1 0 -0.460980 1.171029 0.676499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 C 2.895200 2.535590 3.965200 2.509019 3.462370 9 H 2.535590 1.825200 3.553160 2.691159 3.752342 10 H 3.965200 3.553160 5.035200 3.490808 4.361590 11 C 2.261000 1.722368 2.762814 3.061583 3.906242 12 H 1.644990 1.683599 1.983669 2.392364 3.055284 13 H 2.955179 2.303947 3.203618 3.983674 4.799420 14 C 2.879931 2.212056 3.703068 3.236500 4.197095 15 H 3.802127 2.962538 4.600085 4.230195 5.226275 16 H 2.903287 2.510570 3.851306 2.783578 3.689754 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 0.000000 11 C 3.442574 4.411178 3.125829 2.429710 3.966776 12 H 3.171916 4.084877 3.295567 2.824085 4.256447 13 H 4.446784 5.445304 4.009119 3.152054 4.798800 14 C 2.963519 3.840204 2.261000 1.699195 2.859884 15 H 3.788314 4.616153 2.791934 2.139442 3.094480 16 H 2.153715 2.888555 1.607053 1.617784 2.159784 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 1.358508 2.106108 2.110063 0.000000 15 H 2.105120 3.052261 2.425200 1.072272 0.000000 16 H 2.105120 2.425200 3.052261 1.064468 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109256 1.451951 0.430000 2 1 0 -0.549990 0.766895 0.920911 3 1 0 -0.106117 2.500026 0.437243 4 6 0 1.216998 0.992171 -0.200934 5 1 0 1.876244 1.677226 -0.691845 6 6 0 1.526974 -0.516274 -0.211359 7 1 0 2.401593 -0.879294 -0.709514 8 6 0 0.692011 -1.383926 0.410401 9 1 0 -0.182608 -1.020906 0.908555 10 1 0 0.907384 -2.432001 0.403157 11 6 0 -1.788645 0.409947 -0.221399 12 1 0 -1.134352 1.163470 -0.607407 13 1 0 -2.735060 0.685327 0.194972 14 6 0 -1.411909 -0.894773 -0.257709 15 1 0 -2.072955 -1.646727 0.126155 16 1 0 -0.472246 -1.168584 -0.676224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6430495 3.4051392 2.1387563 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2896367042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.33D-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=4724123. 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) = -231.473148958 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 1.9995 ********************************************************************** 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 -- -11.17628 -11.17368 -11.17045 -11.16911 -11.15875 Alpha occ. eigenvalues -- -11.15440 -1.11264 -1.02982 -1.01276 -0.84078 Alpha occ. eigenvalues -- -0.82783 -0.71182 -0.69252 -0.65329 -0.61648 Alpha occ. eigenvalues -- -0.59627 -0.57260 -0.53457 -0.51390 -0.49795 Alpha occ. eigenvalues -- -0.41808 -0.32327 -0.28914 Alpha virt. eigenvalues -- 0.12738 0.17211 0.26944 0.28027 0.30707 Alpha virt. eigenvalues -- 0.31464 0.33157 0.35995 0.36576 0.37363 Alpha virt. eigenvalues -- 0.40274 0.43258 0.47150 0.48246 0.50116 Alpha virt. eigenvalues -- 0.58359 0.68157 0.78354 0.89290 0.94461 Alpha virt. eigenvalues -- 0.96169 0.97564 1.03859 1.04368 1.05674 Alpha virt. eigenvalues -- 1.07992 1.09350 1.13169 1.16797 1.18486 Alpha virt. eigenvalues -- 1.24141 1.26690 1.26922 1.31063 1.34335 Alpha virt. eigenvalues -- 1.35362 1.37242 1.38290 1.42363 1.46539 Alpha virt. eigenvalues -- 1.48112 1.54448 1.63761 1.70643 1.79158 Alpha virt. eigenvalues -- 1.80953 1.82168 2.02129 2.07603 2.14381 Alpha virt. eigenvalues -- 2.36712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.560566 0.423677 0.391028 0.505029 -0.041242 -0.091250 2 H 0.423677 0.456369 -0.015385 -0.052100 0.001783 -0.001587 3 H 0.391028 -0.015385 0.435641 -0.045400 -0.001474 0.002346 4 C 0.505029 -0.052100 -0.045400 5.226919 0.402204 0.350350 5 H -0.041242 0.001783 -0.001474 0.402204 0.438061 -0.026738 6 C -0.091250 -0.001587 0.002346 0.350350 -0.026738 5.248227 7 H 0.001643 0.000087 -0.000028 -0.025838 0.000138 0.402453 8 C -0.008177 0.000450 -0.000042 -0.093801 0.001656 0.509581 9 H 0.001700 0.002375 -0.000050 -0.001089 0.000093 -0.052865 10 H -0.000026 -0.000023 0.000000 0.002318 -0.000029 -0.045436 11 C -0.129333 -0.059881 -0.002695 -0.023319 -0.000237 0.006866 12 H -0.062101 -0.041541 -0.001736 -0.011042 -0.000192 0.001220 13 H 0.004185 0.001564 -0.000075 0.000472 0.000000 -0.000072 14 C -0.035523 -0.012140 0.000839 0.008134 -0.000090 -0.036274 15 H 0.000205 -0.000175 -0.000007 -0.000041 0.000000 0.000790 16 H 0.005248 0.001644 -0.000041 0.002171 0.000027 -0.022111 7 8 9 10 11 12 1 C 0.001643 -0.008177 0.001700 -0.000026 -0.129333 -0.062101 2 H 0.000087 0.000450 0.002375 -0.000023 -0.059881 -0.041541 3 H -0.000028 -0.000042 -0.000050 0.000000 -0.002695 -0.001736 4 C -0.025838 -0.093801 -0.001089 0.002318 -0.023319 -0.011042 5 H 0.000138 0.001656 0.000093 -0.000029 -0.000237 -0.000192 6 C 0.402453 0.509581 -0.052865 -0.045436 0.006866 0.001220 7 H 0.433511 -0.040295 0.001747 -0.001526 -0.000035 -0.000004 8 C -0.040295 5.563177 0.427633 0.389417 -0.016419 0.002376 9 H 0.001747 0.427633 0.468269 -0.016096 -0.006987 0.001284 10 H -0.001526 0.389417 -0.016096 0.429340 0.000286 -0.000018 11 C -0.000035 -0.016419 -0.006987 0.000286 5.552574 0.421066 12 H -0.000004 0.002376 0.001284 -0.000018 0.421066 0.456089 13 H 0.000000 -0.000196 -0.000200 -0.000001 0.386155 -0.018256 14 C -0.000150 -0.134717 -0.075735 0.001208 0.482657 -0.053184 15 H -0.000003 0.001848 0.000471 -0.000161 -0.047263 0.001876 16 H -0.000221 -0.064985 -0.046612 0.001274 -0.051262 -0.001442 13 14 15 16 1 C 0.004185 -0.035523 0.000205 0.005248 2 H 0.001564 -0.012140 -0.000175 0.001644 3 H -0.000075 0.000839 -0.000007 -0.000041 4 C 0.000472 0.008134 -0.000041 0.002171 5 H 0.000000 -0.000090 0.000000 0.000027 6 C -0.000072 -0.036274 0.000790 -0.022111 7 H 0.000000 -0.000150 -0.000003 -0.000221 8 C -0.000196 -0.134717 0.001848 -0.064985 9 H -0.000200 -0.075735 0.000471 -0.046612 10 H -0.000001 0.001208 -0.000161 0.001274 11 C 0.386155 0.482657 -0.047263 -0.051262 12 H -0.018256 -0.053184 0.001876 -0.001442 13 H 0.458847 -0.049984 -0.001834 0.002043 14 C -0.049984 5.638600 0.387813 0.414465 15 H -0.001834 0.387813 0.449368 -0.015648 16 H 0.002043 0.414465 -0.015648 0.441529 Mulliken charges: 1 1 C -0.525628 2 H 0.294883 3 H 0.237079 4 C -0.244967 5 H 0.226039 6 C -0.245500 7 H 0.228522 8 C -0.537504 9 H 0.296061 10 H 0.239472 11 C -0.512174 12 H 0.305604 13 H 0.217349 14 C -0.535920 15 H 0.222762 16 H 0.333921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006334 4 C -0.018928 6 C -0.016977 8 C -0.001972 11 C 0.010779 14 C 0.020764 Electronic spatial extent (au): = 618.5961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3387 Y= -0.0831 Z= 0.1533 Tot= 0.3810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8557 YY= -34.8700 ZZ= -43.1855 XY= -1.0311 XZ= -5.0791 YZ= -0.9829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5520 YY= 4.4338 ZZ= -3.8818 XY= -1.0311 XZ= -5.0791 YZ= -0.9829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9286 YYY= -0.1832 ZZZ= 0.4966 XYY= -0.2741 XXY= 0.1081 XXZ= -0.4755 XZZ= 0.5791 YZZ= 0.0466 YYZ= -0.2280 XYZ= 0.1232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.6015 YYYY= -300.3172 ZZZZ= -82.3254 XXXY= -3.3860 XXXZ= -28.3317 YYYX= -3.8257 YYYZ= -4.4787 ZZZX= -8.1787 ZZZY= -1.4814 XXYY= -122.6712 XXZZ= -95.0219 YYZZ= -73.2427 XXYZ= -2.1043 YYXZ= -7.0788 ZZXY= -0.7289 N-N= 2.272896367042D+02 E-N=-9.926165493962D+02 KE= 2.315837413082D+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 0.093049556 -0.004254753 -0.021543516 2 1 0.031792843 -0.026352071 -0.031658204 3 1 -0.004539330 -0.002013355 -0.002564930 4 6 -0.016270559 0.025662759 -0.022397861 5 1 0.001316543 0.002822990 0.005277287 6 6 -0.019067007 -0.016588187 -0.029059045 7 1 0.000291817 -0.002882356 0.004183537 8 6 0.090490916 -0.022414492 -0.024141954 9 1 0.034813985 0.013304888 -0.034367228 10 1 -0.005257164 0.003680859 -0.000981836 11 6 -0.038381250 0.061039878 0.042021525 12 1 -0.043907610 0.011303353 0.031792293 13 1 -0.001186866 -0.004916321 -0.006646874 14 6 -0.076237037 -0.045337938 0.052433264 15 1 0.002746064 0.004417120 -0.001980915 16 1 -0.049654901 0.002527626 0.039634458 ------------------------------------------------------------------- Cartesian Forces: Max 0.093049556 RMS 0.032764476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056698320 RMS 0.013214598 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01311 0.01424 0.01933 0.02052 0.02496 Eigenvalues --- 0.03227 0.03658 0.03786 0.04117 0.04422 Eigenvalues --- 0.04472 0.05218 0.05447 0.07334 0.09362 Eigenvalues --- 0.09792 0.10606 0.11043 0.11415 0.12325 Eigenvalues --- 0.12563 0.13027 0.13968 0.16000 0.16000 Eigenvalues --- 0.19277 0.27534 0.28817 0.29930 0.30937 Eigenvalues --- 0.33024 0.36944 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.49124 0.50264 0.53728 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.83148290D-02 EMin= 1.31146040D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.02715754 RMS(Int)= 0.00075784 Iteration 2 RMS(Cart)= 0.00062814 RMS(Int)= 0.00026987 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00026987 Iteration 1 RMS(Cart)= 0.00000943 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00001389 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00001499 Iteration 5 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.01334 0.00000 -0.04606 -0.04620 1.97581 R2 2.02201 0.00293 0.00000 0.00451 0.00451 2.02651 R3 2.56096 -0.02893 0.00000 -0.03256 -0.03273 2.52823 R4 4.27267 0.03795 0.00000 0.00000 0.00000 4.27267 R5 3.10858 0.04295 0.00000 0.08668 0.08656 3.19515 R6 3.25480 0.03796 0.00000 0.08840 0.08835 3.34315 R7 3.18154 0.01607 0.00000 0.11638 0.11648 3.29802 R8 2.02201 0.00140 0.00000 0.00215 0.00215 2.02416 R9 2.91018 -0.03575 0.00000 -0.07512 -0.07514 2.83504 R10 2.02201 0.00122 0.00000 0.00188 0.00188 2.02389 R11 2.56096 -0.02788 0.00000 -0.03324 -0.03309 2.52787 R12 2.02201 -0.00658 0.00000 -0.04168 -0.04170 1.98030 R13 2.02201 0.00250 0.00000 0.00384 0.00384 2.02585 R14 4.27267 0.03890 0.00000 0.00000 -0.00001 4.27266 R15 3.03689 0.05670 0.00000 0.12386 0.12400 3.16089 R16 3.21101 0.04483 0.00000 0.09816 0.09831 3.30932 R17 2.02201 -0.00785 0.00000 -0.04210 -0.04219 1.97982 R18 2.02201 0.00487 0.00000 0.00748 0.00748 2.02949 R19 2.56721 -0.03108 0.00000 -0.03137 -0.03133 2.53588 R20 2.02630 0.00214 0.00000 0.00332 0.00332 2.02962 R21 2.01155 -0.00590 0.00000 -0.04613 -0.04576 1.96579 A1 2.09440 -0.00647 0.00000 -0.01775 -0.01828 2.07611 A2 2.09440 0.00266 0.00000 0.00780 0.00772 2.10212 A3 2.09440 0.00381 0.00000 0.00995 0.00995 2.10434 A4 1.59467 -0.00076 0.00000 -0.01198 -0.01172 1.58296 A5 1.83884 0.00607 0.00000 0.00669 0.00631 1.84515 A6 1.84574 0.00892 0.00000 -0.03196 -0.03221 1.81353 A7 2.09440 0.00239 0.00000 0.00917 0.00917 2.10357 A8 2.09440 0.00403 0.00000 0.00900 0.00866 2.10305 A9 2.09440 -0.00642 0.00000 -0.01817 -0.01814 2.07625 A10 2.09440 -0.00644 0.00000 -0.01562 -0.01592 2.07848 A11 2.09440 0.00509 0.00000 0.00704 0.00693 2.10133 A12 2.09440 0.00136 0.00000 0.00858 0.00828 2.10268 A13 2.09440 0.00264 0.00000 0.01241 0.01187 2.10627 A14 2.09440 0.00282 0.00000 0.00918 0.00885 2.10325 A15 1.62116 0.00678 0.00000 0.01740 0.01741 1.63857 A16 2.09440 -0.00546 0.00000 -0.02160 -0.02177 2.07263 A17 1.24206 -0.00003 0.00000 0.04694 0.04650 1.28857 A18 1.84678 -0.00458 0.00000 -0.02304 -0.02274 1.82404 A19 1.87234 0.00241 0.00000 -0.04034 -0.04052 1.83182 A20 1.90147 -0.00434 0.00000 -0.03455 -0.03463 1.86684 A21 1.58813 0.00755 0.00000 0.03226 0.03237 1.62049 A22 2.09440 -0.00338 0.00000 -0.01403 -0.01416 2.08023 A23 2.09108 -0.00143 0.00000 0.00930 0.00885 2.09993 A24 2.09770 0.00481 0.00000 0.00485 0.00495 2.10265 A25 1.93722 0.00377 0.00000 -0.03412 -0.03413 1.90309 A26 1.82717 -0.00476 0.00000 -0.02140 -0.02158 1.80559 A27 1.71958 -0.00295 0.00000 -0.02156 -0.02123 1.69835 A28 1.17247 0.00398 0.00000 0.05398 0.05419 1.22666 A29 2.08630 0.00700 0.00000 0.01316 0.01288 2.09918 A30 2.09712 -0.00507 0.00000 -0.00446 -0.00389 2.09322 A31 2.09968 -0.00191 0.00000 -0.00889 -0.00928 2.09040 A32 1.99122 -0.00598 0.00000 -0.05879 -0.05851 1.93271 D1 1.48309 0.00022 0.00000 0.02729 0.02680 1.50988 D2 -1.65851 0.00028 0.00000 -0.01059 -0.01062 -1.66912 D3 3.14159 -0.00178 0.00000 0.01968 0.01956 -3.12203 D4 0.00000 0.00098 0.00000 0.04663 0.04666 0.04666 D5 0.00000 -0.00172 0.00000 -0.01820 -0.01846 -0.01846 D6 3.14159 0.00104 0.00000 0.00875 0.00864 -3.13296 D7 1.75907 0.00272 0.00000 -0.02464 -0.02481 1.73426 D8 -1.38252 0.00549 0.00000 0.00231 0.00229 -1.38024 D9 -2.20856 -0.00095 0.00000 -0.00729 -0.00777 -2.21634 D10 1.95085 -0.00592 0.00000 -0.01507 -0.01553 1.93532 D11 -2.11406 -0.00254 0.00000 -0.02522 -0.02548 -2.13954 D12 2.03063 -0.00987 0.00000 -0.03569 -0.03539 1.99523 D13 3.14159 -0.00166 0.00000 -0.01890 -0.01869 3.12290 D14 0.00000 0.00249 0.00000 0.02171 0.02149 0.02149 D15 0.00000 0.00110 0.00000 0.00805 0.00799 0.00799 D16 3.14159 0.00526 0.00000 0.04866 0.04816 -3.09343 D17 0.00000 -0.00481 0.00000 -0.06502 -0.06519 -0.06519 D18 3.14159 -0.00160 0.00000 -0.01575 -0.01560 3.12599 D19 1.21945 -0.00122 0.00000 -0.00190 -0.00212 1.21733 D20 3.14159 -0.00065 0.00000 -0.02441 -0.02445 3.11714 D21 0.00000 0.00256 0.00000 0.02486 0.02514 0.02514 D22 -1.92214 0.00294 0.00000 0.03871 0.03862 -1.88352 D23 1.49189 0.00471 0.00000 0.03403 0.03423 1.52612 D24 -1.64971 0.00150 0.00000 -0.01524 -0.01451 -1.66421 D25 0.05702 -0.00249 0.00000 -0.01165 -0.01154 0.04549 D26 -2.20334 0.00255 0.00000 0.01564 0.01493 -2.18841 D27 -0.09530 0.00289 0.00000 0.01571 0.01615 -0.07916 D28 1.94501 -0.00185 0.00000 0.00497 0.00479 1.94980 D29 -2.12953 0.00569 0.00000 0.00632 0.00688 -2.12265 D30 1.99495 0.00095 0.00000 0.00848 0.00848 2.00343 D31 -0.08847 0.00211 0.00000 0.01305 0.01381 -0.07466 D32 1.81948 -0.00452 0.00000 -0.00785 -0.00820 1.81128 D33 -1.31817 -0.00306 0.00000 -0.04108 -0.04125 -1.35942 D34 0.07428 0.00329 0.00000 0.00964 0.00965 0.08393 D35 1.97574 -0.00035 0.00000 -0.02569 -0.02565 1.95009 D36 -1.17980 0.00162 0.00000 -0.04134 -0.04139 -1.22119 D37 1.24509 0.00088 0.00000 0.06202 0.06207 1.30716 D38 -3.13663 -0.00277 0.00000 0.02669 0.02677 -3.10986 D39 -0.00899 -0.00080 0.00000 0.01104 0.01104 0.00205 D40 -1.89255 0.00236 0.00000 0.02877 0.02863 -1.86392 D41 0.00891 -0.00129 0.00000 -0.00655 -0.00667 0.00224 D42 3.13655 0.00068 0.00000 -0.02220 -0.02240 3.11415 D43 0.06157 -0.00303 0.00000 -0.01370 -0.01327 0.04830 D44 1.70612 -0.00471 0.00000 -0.00829 -0.00813 1.69799 D45 -1.44953 -0.00265 0.00000 -0.02389 -0.02361 -1.47314 Item Value Threshold Converged? Maximum Force 0.038125 0.000450 NO RMS Force 0.010763 0.000300 NO Maximum Displacement 0.108449 0.001800 NO RMS Displacement 0.027329 0.001200 NO Predicted change in Energy=-2.405040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111792 -1.440571 -0.431470 2 1 0 -0.517511 -0.787294 -0.951458 3 1 0 -0.118294 -2.487962 -0.425067 4 6 0 1.209984 -0.981416 0.179328 5 1 0 1.865124 -1.652120 0.697292 6 6 0 1.524474 0.485491 0.178793 7 1 0 2.400451 0.830373 0.689430 8 6 0 0.697036 1.354912 -0.411858 9 1 0 -0.149247 1.019524 -0.930975 10 1 0 0.912755 2.404959 -0.400946 11 6 0 -1.778090 -0.386097 0.223173 12 1 0 -1.166404 -1.132234 0.631517 13 1 0 -2.717256 -0.662314 -0.218481 14 6 0 -1.406549 0.902013 0.282344 15 1 0 -2.047584 1.669039 -0.110444 16 1 0 -0.506298 1.162359 0.733888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.045552 0.000000 3 H 1.072385 1.824482 0.000000 4 C 1.337880 2.073788 2.097450 0.000000 5 H 2.095956 3.023781 2.427400 1.071140 0.000000 6 C 2.465321 2.658411 3.450327 1.500240 2.225818 7 H 3.413438 3.718045 4.312485 2.227104 2.539569 8 C 2.856154 2.520979 3.928437 2.463949 3.411288 9 H 2.523829 1.844079 3.543919 2.661586 3.721106 10 H 3.928177 3.541074 5.000432 3.448564 4.309643 11 C 2.261002 1.769118 2.755536 3.047116 3.885951 12 H 1.690799 1.745238 2.013183 2.423725 3.076487 13 H 2.941864 2.322015 3.182809 3.960213 4.776669 14 C 2.881422 2.272975 3.694857 3.225548 4.171286 15 H 3.799425 3.013635 4.593670 4.209587 5.195365 16 H 2.918105 2.577142 3.849489 2.801594 3.680527 6 7 8 9 10 6 C 0.000000 7 H 1.070995 0.000000 8 C 1.337690 2.095138 0.000000 9 H 2.078008 3.026954 1.047931 0.000000 10 H 2.096343 2.425176 1.072032 1.824338 0.000000 11 C 3.415929 4.376917 3.092026 2.441508 3.926852 12 H 3.172195 4.071564 3.278252 2.847113 4.230912 13 H 4.412206 5.407711 3.970388 3.151333 4.755885 14 C 2.962282 3.829374 2.260996 1.751217 2.846912 15 H 3.774128 4.596539 2.778932 2.167677 3.064242 16 H 2.211406 2.925984 1.672669 1.708700 2.201276 11 12 13 14 15 11 C 0.000000 12 H 1.047676 0.000000 13 H 1.073958 1.829880 0.000000 14 C 1.341928 2.077920 2.101403 0.000000 15 H 2.099407 3.028880 2.428031 1.074028 0.000000 16 H 2.067850 2.389849 3.020724 1.040252 1.828984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163500 1.437313 0.419380 2 1 0 -0.481473 0.808291 0.949966 3 1 0 -0.030840 2.491903 0.410416 4 6 0 1.238092 0.938147 -0.201916 5 1 0 1.909503 1.583714 -0.730869 6 6 0 1.502424 -0.538617 -0.197702 7 1 0 2.360026 -0.915534 -0.716819 8 6 0 0.652922 -1.376569 0.406944 9 1 0 -0.175228 -1.010114 0.934239 10 1 0 0.832609 -2.433403 0.398776 11 6 0 -1.768834 0.444916 -0.207806 12 1 0 -1.136979 1.167859 -0.627018 13 1 0 -2.692741 0.755046 0.243416 14 6 0 -1.442107 -0.855379 -0.264859 15 1 0 -2.104187 -1.598268 0.139246 16 1 0 -0.556666 -1.148366 -0.725594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7513948 3.4236458 2.1694335 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 228.9133814349 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= 5.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.001612 -0.002435 0.013434 Ang= 1.58 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=4724123. 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) = -231.498921518 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.9985 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 0.082725156 -0.026464248 -0.020820580 2 1 0.015387539 -0.011382448 -0.035267358 3 1 -0.003442600 -0.000464290 -0.001383215 4 6 -0.003080458 0.015186638 -0.011161629 5 1 0.000085964 0.001259934 0.003640162 6 6 -0.006202520 -0.012105353 -0.015188862 7 1 0.000014788 -0.001261894 0.002877587 8 6 0.087247426 -0.000176585 -0.024904117 9 1 0.015276438 0.006195074 -0.034487616 10 1 -0.004490638 0.002216538 0.000158040 11 6 -0.053822118 0.054277596 0.032634603 12 1 -0.028575705 -0.001734804 0.032876038 13 1 0.001641452 -0.003753012 -0.005880170 14 6 -0.081565238 -0.033128775 0.039095687 15 1 0.003316646 0.002667154 -0.001850873 16 1 -0.024516132 0.008668476 0.039662301 ------------------------------------------------------------------- Cartesian Forces: Max 0.087247426 RMS 0.029059750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044718667 RMS 0.010483278 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.58D-02 DEPred=-2.41D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0399D+00 Trust test= 1.07D+00 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.513 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.70839. Iteration 1 RMS(Cart)= 0.04581296 RMS(Int)= 0.00256865 Iteration 2 RMS(Cart)= 0.00190754 RMS(Int)= 0.00123757 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00123756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123756 Iteration 1 RMS(Cart)= 0.00002946 RMS(Int)= 0.00003262 Iteration 2 RMS(Cart)= 0.00001633 RMS(Int)= 0.00003642 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00004121 Iteration 4 RMS(Cart)= 0.00000509 RMS(Int)= 0.00004446 Iteration 5 RMS(Cart)= 0.00000286 RMS(Int)= 0.00004642 Iteration 6 RMS(Cart)= 0.00000161 RMS(Int)= 0.00004756 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00004820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97581 0.00512 -0.07893 0.00000 -0.07964 1.89616 R2 2.02651 0.00118 0.00770 0.00000 0.00770 2.03421 R3 2.52823 -0.00867 -0.05592 0.00000 -0.05674 2.47149 R4 4.27267 0.04111 0.00001 0.00000 0.00000 4.27268 R5 3.19515 0.03407 0.14789 0.00000 0.14725 3.34240 R6 3.34315 0.02960 0.15093 0.00000 0.15066 3.49380 R7 3.29802 0.01704 0.19900 0.00000 0.19911 3.49714 R8 2.02416 0.00102 0.00368 0.00000 0.00368 2.02784 R9 2.83504 -0.01556 -0.12836 0.00000 -0.12849 2.70655 R10 2.02389 0.00098 0.00321 0.00000 0.00321 2.02710 R11 2.52787 -0.00793 -0.05653 0.00000 -0.05586 2.47201 R12 1.98030 0.00958 -0.07125 0.00000 -0.07146 1.90884 R13 2.02585 0.00127 0.00656 0.00000 0.00656 2.03241 R14 4.27266 0.04198 -0.00001 0.00000 0.00000 4.27267 R15 3.16089 0.04472 0.21183 0.00000 0.21181 3.37269 R16 3.30932 0.03619 0.16795 0.00000 0.16827 3.47760 R17 1.97982 0.00792 -0.07207 0.00000 -0.07249 1.90733 R18 2.02949 0.00195 0.01278 0.00000 0.01278 2.04226 R19 2.53588 -0.01307 -0.05352 0.00000 -0.05330 2.48258 R20 2.02962 0.00060 0.00567 0.00000 0.00567 2.03529 R21 1.96579 0.01249 -0.07818 0.00000 -0.07701 1.88878 A1 2.07611 -0.00501 -0.03123 0.00000 -0.03359 2.04252 A2 2.10212 0.00172 0.01319 0.00000 0.01287 2.11499 A3 2.10434 0.00333 0.01699 0.00000 0.01693 2.12127 A4 1.58296 -0.00054 -0.02002 0.00000 -0.01877 1.56419 A5 1.84515 0.00485 0.01078 0.00000 0.00879 1.85394 A6 1.81353 0.00755 -0.05502 0.00000 -0.05647 1.75706 A7 2.10357 0.00008 0.01567 0.00000 0.01562 2.11919 A8 2.10305 0.00380 0.01479 0.00000 0.01328 2.11634 A9 2.07625 -0.00394 -0.03100 0.00000 -0.03084 2.04541 A10 2.07848 -0.00435 -0.02720 0.00000 -0.02851 2.04997 A11 2.10133 0.00481 0.01184 0.00000 0.01138 2.11271 A12 2.10268 -0.00056 0.01415 0.00000 0.01276 2.11543 A13 2.10627 0.00099 0.02029 0.00000 0.01780 2.12407 A14 2.10325 0.00288 0.01513 0.00000 0.01360 2.11685 A15 1.63857 0.00418 0.02974 0.00000 0.02941 1.66798 A16 2.07263 -0.00393 -0.03719 0.00000 -0.03785 2.03478 A17 1.28857 0.00004 0.07945 0.00000 0.07766 1.36623 A18 1.82404 -0.00362 -0.03885 0.00000 -0.03737 1.78668 A19 1.83182 0.00221 -0.06923 0.00000 -0.07018 1.76164 A20 1.86684 -0.00455 -0.05915 0.00000 -0.05941 1.80743 A21 1.62049 0.00646 0.05529 0.00000 0.05553 1.67603 A22 2.08023 -0.00295 -0.02419 0.00000 -0.02477 2.05546 A23 2.09993 -0.00119 0.01511 0.00000 0.01309 2.11301 A24 2.10265 0.00418 0.00846 0.00000 0.00887 2.11153 A25 1.90309 0.00349 -0.05830 0.00000 -0.05859 1.84449 A26 1.80559 -0.00351 -0.03686 0.00000 -0.03765 1.76794 A27 1.69835 -0.00267 -0.03627 0.00000 -0.03468 1.66367 A28 1.22666 0.00345 0.09258 0.00000 0.09351 1.32017 A29 2.09918 0.00510 0.02201 0.00000 0.02067 2.11985 A30 2.09322 -0.00293 -0.00665 0.00000 -0.00411 2.08911 A31 2.09040 -0.00213 -0.01586 0.00000 -0.01756 2.07284 A32 1.93271 -0.00544 -0.09996 0.00000 -0.09885 1.83386 D1 1.50988 -0.00002 0.04578 0.00000 0.04335 1.55323 D2 -1.66912 0.00126 -0.01814 0.00000 -0.01845 -1.68757 D3 -3.12203 -0.00221 0.03342 0.00000 0.03299 -3.08904 D4 0.04666 0.00025 0.07971 0.00000 0.07987 0.12653 D5 -0.01846 -0.00109 -0.03153 0.00000 -0.03270 -0.05116 D6 -3.13296 0.00137 0.01475 0.00000 0.01419 -3.11877 D7 1.73426 0.00273 -0.04238 0.00000 -0.04328 1.69098 D8 -1.38024 0.00519 0.00391 0.00000 0.00361 -1.37663 D9 -2.21634 -0.00150 -0.01328 0.00000 -0.01555 -2.23189 D10 1.93532 -0.00576 -0.02653 0.00000 -0.02867 1.90665 D11 -2.13954 -0.00262 -0.04353 0.00000 -0.04477 -2.18431 D12 1.99523 -0.00850 -0.06046 0.00000 -0.05905 1.93618 D13 3.12290 -0.00139 -0.03193 0.00000 -0.03094 3.09196 D14 0.02149 0.00166 0.03671 0.00000 0.03568 0.05717 D15 0.00799 0.00096 0.01365 0.00000 0.01335 0.02134 D16 -3.09343 0.00401 0.08228 0.00000 0.07998 -3.01345 D17 -0.06519 -0.00337 -0.11137 0.00000 -0.11209 -0.17728 D18 3.12599 -0.00173 -0.02665 0.00000 -0.02600 3.09999 D19 1.21733 -0.00092 -0.00362 0.00000 -0.00448 1.21286 D20 3.11714 -0.00020 -0.04178 0.00000 -0.04200 3.07514 D21 0.02514 0.00144 0.04295 0.00000 0.04408 0.06922 D22 -1.88352 0.00225 0.06597 0.00000 0.06560 -1.81792 D23 1.52612 0.00299 0.05848 0.00000 0.05955 1.58566 D24 -1.66421 0.00157 -0.02478 0.00000 -0.02134 -1.68555 D25 0.04549 -0.00177 -0.01971 0.00000 -0.01896 0.02652 D26 -2.18841 0.00314 0.02551 0.00000 0.02228 -2.16612 D27 -0.07916 0.00292 0.02758 0.00000 0.02949 -0.04967 D28 1.94980 -0.00050 0.00818 0.00000 0.00742 1.95723 D29 -2.12265 0.00426 0.01176 0.00000 0.01427 -2.10838 D30 2.00343 0.00087 0.01449 0.00000 0.01450 2.01793 D31 -0.07466 0.00241 0.02359 0.00000 0.02678 -0.04788 D32 1.81128 -0.00425 -0.01400 0.00000 -0.01567 1.79561 D33 -1.35942 -0.00238 -0.07048 0.00000 -0.07143 -1.43085 D34 0.08393 0.00260 0.01648 0.00000 0.01641 0.10034 D35 1.95009 -0.00091 -0.04382 0.00000 -0.04372 1.90637 D36 -1.22119 0.00074 -0.07070 0.00000 -0.07110 -1.29228 D37 1.30716 0.00085 0.10604 0.00000 0.10638 1.41354 D38 -3.10986 -0.00265 0.04574 0.00000 0.04625 -3.06361 D39 0.00205 -0.00101 0.01886 0.00000 0.01887 0.02092 D40 -1.86392 0.00263 0.04891 0.00000 0.04827 -1.81565 D41 0.00224 -0.00088 -0.01139 0.00000 -0.01186 -0.00962 D42 3.11415 0.00077 -0.03827 0.00000 -0.03924 3.07491 D43 0.04830 -0.00214 -0.02268 0.00000 -0.02075 0.02755 D44 1.69799 -0.00352 -0.01389 0.00000 -0.01278 1.68521 D45 -1.47314 -0.00175 -0.04033 0.00000 -0.03877 -1.51191 Item Value Threshold Converged? Maximum Force 0.022933 0.000450 NO RMS Force 0.006233 0.000300 NO Maximum Displacement 0.177065 0.001800 NO RMS Displacement 0.046759 0.001200 NO Predicted change in Energy=-1.842302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131177 -1.418171 -0.433791 2 1 0 -0.453725 -0.830288 -0.998687 3 1 0 -0.111108 -2.466618 -0.405144 4 6 0 1.204589 -0.947954 0.146874 5 1 0 1.858610 -1.583453 0.712485 6 6 0 1.506708 0.451946 0.128611 7 1 0 2.377859 0.776905 0.663561 8 6 0 0.685204 1.312437 -0.415351 9 1 0 -0.105834 1.014545 -0.968393 10 1 0 0.889983 2.368121 -0.397805 11 6 0 -1.757266 -0.365000 0.227079 12 1 0 -1.211625 -1.089712 0.669553 13 1 0 -2.677720 -0.654087 -0.259901 14 6 0 -1.411190 0.898641 0.323577 15 1 0 -2.026193 1.682648 -0.085188 16 1 0 -0.585087 1.148703 0.827587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.003406 0.000000 3 H 1.076458 1.774050 0.000000 4 C 1.307857 2.018951 2.083776 0.000000 5 H 2.079734 2.973594 2.430815 1.073088 0.000000 6 C 2.388665 2.599659 3.379384 1.432247 2.146530 7 H 3.327179 3.655681 4.225816 2.149108 2.417292 8 C 2.786308 2.495740 3.862056 2.386467 3.321908 9 H 2.502015 1.877593 3.526438 2.610063 3.665239 10 H 3.861747 3.520857 4.937300 3.375205 4.217335 11 C 2.261003 1.848842 2.743418 3.019744 3.846402 12 H 1.768720 1.850604 2.064456 2.476162 3.109978 13 H 2.916155 2.350107 3.145451 3.914607 4.731548 14 C 2.884461 2.377881 3.680518 3.206780 4.123545 15 H 3.793528 3.101933 4.581084 4.172754 5.137645 16 H 2.948381 2.696097 3.849003 2.839416 3.667366 6 7 8 9 10 6 C 0.000000 7 H 1.072694 0.000000 8 C 1.308132 2.077480 0.000000 9 H 2.029834 2.981354 1.010117 0.000000 10 H 2.080671 2.423271 1.075504 1.774652 0.000000 11 C 3.366100 4.312043 3.031860 2.461610 3.855951 12 H 3.171539 4.045823 3.247352 2.886786 4.184807 13 H 4.345537 5.334734 3.898800 3.146568 4.677741 14 C 2.958323 3.806218 2.260998 1.840264 2.824032 15 H 3.747230 4.558144 2.756400 2.216798 3.011924 16 H 2.312929 2.990683 1.784753 1.863659 2.272530 11 12 13 14 15 11 C 0.000000 12 H 1.009314 0.000000 13 H 1.080720 1.789717 0.000000 14 C 1.313723 2.028070 2.086985 0.000000 15 H 2.088707 2.986492 2.432148 1.077027 0.000000 16 H 2.006467 2.329812 2.968466 0.999501 1.787469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251646 1.407573 0.402123 2 1 0 -0.358640 0.873270 0.992797 3 1 0 0.090458 2.471309 0.366831 4 6 0 1.266312 0.848868 -0.205158 5 1 0 1.949137 1.425254 -0.799335 6 6 0 1.459586 -0.570006 -0.177348 7 1 0 2.285408 -0.967659 -0.734628 8 6 0 0.591756 -1.357899 0.403433 9 1 0 -0.155751 -0.993259 0.976676 10 1 0 0.713532 -2.426444 0.393821 11 6 0 -1.732828 0.497260 -0.185524 12 1 0 -1.147157 1.172379 -0.654477 13 1 0 -2.612091 0.862457 0.325830 14 6 0 -1.488874 -0.790466 -0.275615 15 1 0 -2.149333 -1.519675 0.162604 16 1 0 -0.701154 -1.109608 -0.801588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9494202 3.4561123 2.2261438 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 231.9558633122 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= 4.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 0.002931 -0.004711 0.021585 Ang= 2.55 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=4724194. 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) = -231.516269566 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.9962 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 0.064118962 -0.071151022 -0.014359686 2 1 -0.015702338 0.017563266 -0.051390950 3 1 -0.001446053 0.001864326 0.000750538 4 6 0.021695600 -0.010644222 0.010523786 5 1 -0.001854563 -0.002088023 0.001010953 6 6 0.022543481 0.002300427 0.009606838 7 1 -0.000252554 0.002175432 0.000792002 8 6 0.083074029 0.044142854 -0.023404243 9 1 -0.020722565 -0.006938142 -0.044055055 10 1 -0.003015081 -0.000029502 0.002088241 11 6 -0.082918722 0.041839845 0.009731276 12 1 -0.001551368 -0.029536802 0.042036521 13 1 0.006104279 -0.001604138 -0.004602231 14 6 -0.094580883 -0.008425697 0.011464923 15 1 0.004033086 -0.000247367 -0.001829535 16 1 0.020474688 0.020778764 0.051636624 ------------------------------------------------------------------- Cartesian Forces: Max 0.094580883 RMS 0.032221583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051868723 RMS 0.014076387 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01404 0.01446 0.02049 0.02092 0.02688 Eigenvalues --- 0.03442 0.03525 0.03936 0.04197 0.04471 Eigenvalues --- 0.04577 0.05148 0.06242 0.06399 0.08499 Eigenvalues --- 0.09235 0.09696 0.10237 0.10919 0.12227 Eigenvalues --- 0.12329 0.12883 0.13928 0.15903 0.15999 Eigenvalues --- 0.19233 0.28018 0.30415 0.31718 0.33615 Eigenvalues --- 0.36935 0.37183 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.40569 0.48771 0.50047 0.66226 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.88180777D-02 EMin= 1.40424809D-02 Quartic linear search produced a step of -0.01376. Iteration 1 RMS(Cart)= 0.03798625 RMS(Int)= 0.00167991 Iteration 2 RMS(Cart)= 0.00108680 RMS(Int)= 0.00088508 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00088508 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088508 Iteration 1 RMS(Cart)= 0.00027722 RMS(Int)= 0.00030464 Iteration 2 RMS(Cart)= 0.00014406 RMS(Int)= 0.00034046 Iteration 3 RMS(Cart)= 0.00007512 RMS(Int)= 0.00038245 Iteration 4 RMS(Cart)= 0.00003933 RMS(Int)= 0.00040879 Iteration 5 RMS(Cart)= 0.00002069 RMS(Int)= 0.00042354 Iteration 6 RMS(Cart)= 0.00001094 RMS(Int)= 0.00043152 Iteration 7 RMS(Cart)= 0.00000582 RMS(Int)= 0.00043578 Iteration 8 RMS(Cart)= 0.00000311 RMS(Int)= 0.00043805 Iteration 9 RMS(Cart)= 0.00000168 RMS(Int)= 0.00043925 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00043989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89616 0.04464 0.00110 0.05153 0.05392 1.95008 R2 2.03421 -0.00147 -0.00011 -0.00048 -0.00058 2.03363 R3 2.47149 0.03228 0.00078 0.02811 0.02887 2.50036 R4 4.27268 0.04819 0.00000 0.00000 -0.00001 4.27267 R5 3.34240 0.01838 -0.00203 0.08908 0.08860 3.43100 R6 3.49380 0.01563 -0.00207 0.08314 0.08384 3.57765 R7 3.49714 0.02011 -0.00274 0.20724 0.20396 3.70110 R8 2.02784 0.00064 -0.00005 0.00268 0.00263 2.03047 R9 2.70655 0.03090 0.00177 0.03123 0.03285 2.73941 R10 2.02710 0.00085 -0.00004 0.00296 0.00292 2.03002 R11 2.47201 0.03196 0.00077 0.02460 0.02523 2.49724 R12 1.90884 0.04381 0.00098 0.04320 0.04585 1.95470 R13 2.03241 -0.00057 -0.00009 0.00109 0.00100 2.03341 R14 4.27267 0.04876 0.00000 0.00000 0.00000 4.27266 R15 3.37269 0.02668 -0.00291 0.12719 0.12835 3.50105 R16 3.47760 0.02322 -0.00231 0.09505 0.09550 3.57309 R17 1.90733 0.04179 0.00100 0.04037 0.04288 1.95020 R18 2.04226 -0.00270 -0.00018 -0.00131 -0.00149 2.04078 R19 2.48258 0.02448 0.00073 0.02092 0.02179 2.50437 R20 2.03529 -0.00179 -0.00008 -0.00192 -0.00200 2.03329 R21 1.88878 0.05187 0.00106 0.05385 0.05759 1.94637 A1 2.04252 -0.00225 0.00046 -0.01920 -0.02012 2.02241 A2 2.11499 0.00028 -0.00018 0.00569 0.00693 2.12192 A3 2.12127 0.00225 -0.00023 0.01002 0.00925 2.13052 A4 1.56419 -0.00046 0.00026 -0.02099 -0.02037 1.54382 A5 1.85394 0.00316 -0.00012 -0.01100 -0.01006 1.84388 A6 1.75706 0.00496 0.00078 -0.06923 -0.06750 1.68956 A7 2.11919 -0.00397 -0.00021 -0.01505 -0.01555 2.10364 A8 2.11634 0.00294 -0.00018 0.02077 0.02035 2.13669 A9 2.04541 0.00092 0.00042 -0.00841 -0.00821 2.03720 A10 2.04997 0.00012 0.00039 -0.00786 -0.00770 2.04227 A11 2.11271 0.00361 -0.00016 0.01529 0.01485 2.12756 A12 2.11543 -0.00385 -0.00018 -0.01153 -0.01188 2.10355 A13 2.12407 -0.00153 -0.00024 -0.00134 -0.00206 2.12200 A14 2.11685 0.00294 -0.00019 0.01484 0.01418 2.13104 A15 1.66798 -0.00088 -0.00040 -0.00899 -0.00736 1.66063 A16 2.03478 -0.00131 0.00052 -0.01824 -0.01737 2.01741 A17 1.36623 0.00186 -0.00107 0.08279 0.07959 1.44582 A18 1.78668 -0.00232 0.00051 -0.03818 -0.03755 1.74912 A19 1.76164 0.00102 0.00097 -0.07302 -0.07116 1.69048 A20 1.80743 -0.00566 0.00082 -0.07664 -0.07578 1.73165 A21 1.67603 0.00578 -0.00076 0.05308 0.05357 1.72959 A22 2.05546 -0.00209 0.00034 -0.02374 -0.02285 2.03261 A23 2.11301 -0.00020 -0.00018 0.02143 0.01969 2.13271 A24 2.11153 0.00243 -0.00012 -0.00147 -0.00161 2.10992 A25 1.84449 0.00285 0.00081 -0.07448 -0.07202 1.77248 A26 1.76794 -0.00119 0.00052 -0.01219 -0.01163 1.75631 A27 1.66367 -0.00288 0.00048 -0.04954 -0.04848 1.61519 A28 1.32017 0.00344 -0.00129 0.09635 0.09300 1.41317 A29 2.11985 0.00152 -0.00028 0.00032 -0.00073 2.11913 A30 2.08911 0.00073 0.00006 0.02165 0.02202 2.11113 A31 2.07284 -0.00222 0.00024 -0.02377 -0.02361 2.04924 A32 1.83386 -0.00621 0.00136 -0.10411 -0.10020 1.73367 D1 1.55323 0.00045 -0.00060 0.04747 0.04601 1.59924 D2 -1.68757 0.00367 0.00025 0.00880 0.00952 -1.67806 D3 -3.08904 -0.00279 -0.00045 0.03008 0.02868 -3.06036 D4 0.12653 -0.00098 -0.00110 0.07472 0.07247 0.19900 D5 -0.05116 0.00031 0.00045 -0.01202 -0.01176 -0.06292 D6 -3.11877 0.00212 -0.00020 0.03263 0.03203 -3.08674 D7 1.69098 0.00278 0.00060 -0.04143 -0.04018 1.65080 D8 -1.37663 0.00459 -0.00005 0.00321 0.00361 -1.37302 D9 -2.23189 -0.00244 0.00021 -0.03795 -0.03863 -2.27052 D10 1.90665 -0.00523 0.00039 -0.03937 -0.04001 1.86663 D11 -2.18431 -0.00243 0.00062 -0.05737 -0.05622 -2.24053 D12 1.93618 -0.00548 0.00081 -0.05282 -0.04994 1.88625 D13 3.09196 -0.00122 0.00043 -0.02930 -0.02905 3.06291 D14 0.05717 0.00028 -0.00049 0.01438 0.01348 0.07065 D15 0.02134 0.00072 -0.00018 0.01386 0.01354 0.03488 D16 -3.01345 0.00223 -0.00110 0.05755 0.05606 -2.95739 D17 -0.17728 -0.00123 0.00154 -0.07796 -0.07556 -0.25284 D18 3.09999 -0.00207 0.00036 -0.03380 -0.03290 3.06709 D19 1.21286 0.00044 0.00006 0.01390 0.01343 1.22629 D20 3.07514 0.00006 0.00058 -0.03294 -0.03190 3.04323 D21 0.06922 -0.00077 -0.00061 0.01122 0.01076 0.07998 D22 -1.81792 0.00174 -0.00090 0.05892 0.05709 -1.76083 D23 1.58566 -0.00037 -0.00082 0.02001 0.01920 1.60486 D24 -1.68555 0.00074 0.00029 -0.01979 -0.01858 -1.70413 D25 0.02652 -0.00081 0.00026 -0.02087 -0.02136 0.00516 D26 -2.16612 0.00406 -0.00031 0.04057 0.04052 -2.12561 D27 -0.04967 0.00264 -0.00041 0.03986 0.04014 -0.00953 D28 1.95723 0.00185 -0.00010 0.03791 0.03713 1.99436 D29 -2.10838 0.00114 -0.00020 0.00429 0.00449 -2.10389 D30 2.01793 0.00070 -0.00020 0.02187 0.02105 2.03898 D31 -0.04788 0.00242 -0.00037 0.03762 0.03855 -0.00933 D32 1.79561 -0.00336 0.00022 -0.01665 -0.01684 1.77876 D33 -1.43085 -0.00152 0.00098 -0.06697 -0.06612 -1.49698 D34 0.10034 0.00159 -0.00023 0.01009 0.00965 0.10999 D35 1.90637 -0.00221 0.00060 -0.05869 -0.05725 1.84913 D36 -1.29228 -0.00181 0.00098 -0.09680 -0.09479 -1.38707 D37 1.41354 0.00207 -0.00146 0.12051 0.11841 1.53195 D38 -3.06361 -0.00172 -0.00064 0.05174 0.05151 -3.01210 D39 0.02092 -0.00133 -0.00026 0.01362 0.01397 0.03489 D40 -1.81565 0.00374 -0.00066 0.06755 0.06603 -1.74962 D41 -0.00962 -0.00005 0.00016 -0.00122 -0.00087 -0.01049 D42 3.07491 0.00034 0.00054 -0.03934 -0.03841 3.03650 D43 0.02755 -0.00103 0.00029 -0.02243 -0.02231 0.00524 D44 1.68521 -0.00068 0.00018 0.01184 0.01358 1.69879 D45 -1.51191 -0.00018 0.00053 -0.02451 -0.02183 -1.53374 Item Value Threshold Converged? Maximum Force 0.034806 0.000450 NO RMS Force 0.010067 0.000300 NO Maximum Displacement 0.166739 0.001800 NO RMS Displacement 0.038209 0.001200 NO Predicted change in Energy=-1.831616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123706 -1.459645 -0.437975 2 1 0 -0.464567 -0.895911 -1.071251 3 1 0 -0.122874 -2.505232 -0.374385 4 6 0 1.207509 -0.957563 0.131206 5 1 0 1.848669 -1.579801 0.728065 6 6 0 1.512599 0.459395 0.107167 7 1 0 2.375543 0.782133 0.659577 8 6 0 0.683169 1.343489 -0.418895 9 1 0 -0.103513 1.054444 -1.025138 10 1 0 0.874549 2.401605 -0.378750 11 6 0 -1.741881 -0.365771 0.221678 12 1 0 -1.237188 -1.119014 0.714568 13 1 0 -2.643846 -0.651524 -0.298957 14 6 0 -1.400972 0.909166 0.342568 15 1 0 -2.004078 1.693522 -0.080232 16 1 0 -0.592443 1.189371 0.915821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.031940 0.000000 3 H 1.076150 1.786698 0.000000 4 C 1.323133 2.060471 2.102575 0.000000 5 H 2.085565 3.009369 2.441065 1.074480 0.000000 6 C 2.430827 2.671088 3.419895 1.449631 2.157957 7 H 3.361690 3.725295 4.256517 2.161024 2.420955 8 C 2.858483 2.599572 3.932473 2.423300 3.349557 9 H 2.591725 1.984029 3.618723 2.665349 3.718062 10 H 3.934021 3.625796 5.007187 3.413931 4.245650 11 C 2.261000 1.893210 2.748412 3.009536 3.823918 12 H 1.815605 1.958537 2.085453 2.518516 3.120099 13 H 2.886474 2.324956 3.130051 3.887368 4.700974 14 C 2.923210 2.476700 3.715598 3.214580 4.111415 15 H 3.820721 3.171336 4.610313 4.169802 5.119731 16 H 3.059889 2.883264 3.941475 2.909429 3.696295 6 7 8 9 10 6 C 0.000000 7 H 1.074238 0.000000 8 C 1.321483 2.083831 0.000000 9 H 2.061072 3.009674 1.034382 0.000000 10 H 2.101286 2.440040 1.076033 1.785851 0.000000 11 C 3.359413 4.296815 3.035255 2.501162 3.855463 12 H 3.228257 4.082794 3.322112 3.005946 4.248474 13 H 4.321471 5.307393 3.881171 3.144989 4.659084 14 C 2.957466 3.791925 2.260996 1.890799 2.815256 15 H 3.731649 4.534206 2.731027 2.216621 2.979427 16 H 2.370230 3.006733 1.852675 2.006135 2.301628 11 12 13 14 15 11 C 0.000000 12 H 1.032003 0.000000 13 H 1.079933 1.795679 0.000000 14 C 1.325255 2.068507 2.095720 0.000000 15 H 2.097757 3.021619 2.440570 1.075969 0.000000 16 H 2.054632 2.405169 3.012114 1.029977 1.799723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249740 1.450780 0.394582 2 1 0 -0.357302 0.945863 1.059005 3 1 0 0.084654 2.511607 0.320485 4 6 0 1.268273 0.854815 -0.203831 5 1 0 1.934000 1.414383 -0.834860 6 6 0 1.460713 -0.581447 -0.164456 7 1 0 2.274088 -0.980746 -0.741491 8 6 0 0.584027 -1.388060 0.407484 9 1 0 -0.154039 -1.027595 1.036188 10 1 0 0.689254 -2.458587 0.380153 11 6 0 -1.720074 0.499336 -0.177001 12 1 0 -1.176013 1.202011 -0.701668 13 1 0 -2.576441 0.864395 0.370378 14 6 0 -1.486108 -0.800509 -0.286366 15 1 0 -2.133291 -1.527425 0.172391 16 1 0 -0.724344 -1.153394 -0.883058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7545825 3.4676509 2.1992173 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 229.5920446272 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= 5.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001900 -0.000244 0.000808 Ang= 0.24 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=4724079. 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) = -231.539959921 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.9981 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 0.056756614 -0.041794787 -0.021617323 2 1 -0.001660762 0.004449459 -0.032501465 3 1 0.000181424 0.001524501 0.001921846 4 6 0.009094602 -0.002823870 0.003810753 5 1 -0.001529695 -0.000940849 0.000096799 6 6 0.008582379 -0.001419268 0.005523413 7 1 -0.000782965 0.000965010 0.000300826 8 6 0.065636821 0.022757131 -0.029998442 9 1 -0.005422172 -0.002023485 -0.027804513 10 1 -0.001065520 -0.001109410 0.003140408 11 6 -0.062414182 0.036528293 0.019894641 12 1 -0.009335819 -0.011993838 0.030418187 13 1 0.006095263 -0.000603843 -0.005717319 14 6 -0.066138591 -0.012548186 0.022404657 15 1 0.003236071 -0.000656913 -0.003306249 16 1 -0.001233467 0.009690057 0.033433782 ------------------------------------------------------------------- Cartesian Forces: Max 0.066138591 RMS 0.023453130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036429627 RMS 0.008758506 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.37D-02 DEPred=-1.83D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 8.4853D-01 1.4589D+00 Trust test= 1.29D+00 RLast= 4.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01429 0.01469 0.02007 0.02086 0.02209 Eigenvalues --- 0.02935 0.03607 0.04006 0.04139 0.04435 Eigenvalues --- 0.04635 0.04806 0.06741 0.06896 0.08196 Eigenvalues --- 0.08816 0.09590 0.09954 0.10767 0.12160 Eigenvalues --- 0.12254 0.12850 0.13961 0.15807 0.15924 Eigenvalues --- 0.19135 0.28073 0.30993 0.32062 0.33682 Eigenvalues --- 0.36941 0.37159 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.41085 0.48894 0.49931 0.64309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.60762769D-02 EMin= 1.42877098D-02 Quartic linear search produced a step of 1.96239. Iteration 1 RMS(Cart)= 0.07696689 RMS(Int)= 0.05015429 Iteration 2 RMS(Cart)= 0.03038438 RMS(Int)= 0.00925958 Iteration 3 RMS(Cart)= 0.00345716 RMS(Int)= 0.00768642 Iteration 4 RMS(Cart)= 0.00002310 RMS(Int)= 0.00768639 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00768639 Iteration 1 RMS(Cart)= 0.00209513 RMS(Int)= 0.00220921 Iteration 2 RMS(Cart)= 0.00108732 RMS(Int)= 0.00246881 Iteration 3 RMS(Cart)= 0.00056623 RMS(Int)= 0.00277243 Iteration 4 RMS(Cart)= 0.00029618 RMS(Int)= 0.00296243 Iteration 5 RMS(Cart)= 0.00015573 RMS(Int)= 0.00306861 Iteration 6 RMS(Cart)= 0.00008237 RMS(Int)= 0.00312593 Iteration 7 RMS(Cart)= 0.00004385 RMS(Int)= 0.00315649 Iteration 8 RMS(Cart)= 0.00002350 RMS(Int)= 0.00317272 Iteration 9 RMS(Cart)= 0.00001269 RMS(Int)= 0.00318133 Iteration 10 RMS(Cart)= 0.00000690 RMS(Int)= 0.00318590 Iteration 11 RMS(Cart)= 0.00000377 RMS(Int)= 0.00318834 Iteration 12 RMS(Cart)= 0.00000208 RMS(Int)= 0.00318964 Iteration 13 RMS(Cart)= 0.00000115 RMS(Int)= 0.00319033 Iteration 14 RMS(Cart)= 0.00000064 RMS(Int)= 0.00319071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95008 0.02077 0.10581 -0.03914 0.07353 2.02361 R2 2.03363 -0.00141 -0.00114 -0.00232 -0.00346 2.03016 R3 2.50036 0.01124 0.05665 -0.03020 0.02483 2.52519 R4 4.27267 0.03643 -0.00001 0.00000 0.00000 4.27267 R5 3.43100 0.02138 0.17387 0.15281 0.33930 3.77030 R6 3.57765 0.01695 0.16454 0.12204 0.30930 3.88695 R7 3.70110 0.01517 0.40025 0.21736 0.60727 4.30837 R8 2.03047 -0.00031 0.00516 -0.00229 0.00287 2.03334 R9 2.73941 0.01001 0.06447 -0.06732 -0.00553 2.73388 R10 2.03002 -0.00018 0.00573 -0.00216 0.00357 2.03358 R11 2.49724 0.01347 0.04951 -0.02098 0.02719 2.52443 R12 1.95470 0.02225 0.08998 -0.03157 0.06789 2.02259 R13 2.03341 -0.00116 0.00196 -0.00353 -0.00157 2.03184 R14 4.27266 0.03547 -0.00001 0.00000 0.00000 4.27267 R15 3.50105 0.02796 0.25188 0.19282 0.47042 3.97147 R16 3.57309 0.02231 0.18740 0.13885 0.34958 3.92267 R17 1.95020 0.02078 0.08414 -0.03437 0.06197 2.01217 R18 2.04078 -0.00217 -0.00292 -0.00226 -0.00517 2.03560 R19 2.50437 0.00615 0.04276 -0.02738 0.01812 2.52249 R20 2.03329 -0.00099 -0.00392 0.00039 -0.00353 2.02976 R21 1.94637 0.02413 0.11302 -0.05047 0.07695 2.02332 A1 2.02241 -0.00051 -0.03947 0.00436 -0.04560 1.97680 A2 2.12192 0.00149 0.01359 0.01920 0.04537 2.16728 A3 2.13052 -0.00055 0.01816 -0.02389 -0.01025 2.12027 A4 1.54382 0.00012 -0.03998 -0.02503 -0.06232 1.48150 A5 1.84388 0.00273 -0.01973 -0.02489 -0.03943 1.80446 A6 1.68956 0.00604 -0.13245 -0.05370 -0.17904 1.51052 A7 2.10364 -0.00220 -0.03051 0.00448 -0.02731 2.07633 A8 2.13669 0.00107 0.03994 -0.01395 0.02267 2.15936 A9 2.03720 0.00105 -0.01611 0.00851 -0.00786 2.02934 A10 2.04227 0.00005 -0.01510 0.00564 -0.01024 2.03203 A11 2.12756 0.00200 0.02914 -0.01220 0.01494 2.14250 A12 2.10355 -0.00205 -0.02331 0.00855 -0.01494 2.08861 A13 2.12200 0.00003 -0.00405 0.01379 0.00862 2.13063 A14 2.13104 -0.00016 0.02784 -0.02170 0.00068 2.13172 A15 1.66063 0.00124 -0.01444 -0.01989 -0.02150 1.63912 A16 2.01741 0.00042 -0.03408 0.00970 -0.02006 1.99736 A17 1.44582 -0.00115 0.15618 0.06415 0.19891 1.64473 A18 1.74912 -0.00186 -0.07369 -0.04784 -0.11901 1.63011 A19 1.69048 0.00197 -0.13964 -0.06539 -0.19680 1.49367 A20 1.73165 -0.00385 -0.14871 -0.09498 -0.24220 1.48945 A21 1.72959 0.00300 0.10512 0.00227 0.11328 1.84288 A22 2.03261 -0.00031 -0.04484 -0.00002 -0.03826 1.99435 A23 2.13271 -0.00099 0.03864 0.01495 0.04268 2.17539 A24 2.10992 0.00178 -0.00316 -0.01085 -0.01363 2.09629 A25 1.77248 0.00292 -0.14132 -0.07527 -0.20223 1.57025 A26 1.75631 -0.00174 -0.02283 -0.03788 -0.06225 1.69406 A27 1.61519 -0.00201 -0.09514 -0.06044 -0.15128 1.46391 A28 1.41317 0.00156 0.18251 0.09201 0.25662 1.66979 A29 2.11913 0.00091 -0.00143 -0.01113 -0.02159 2.09754 A30 2.11113 -0.00009 0.04321 0.01566 0.06261 2.17374 A31 2.04924 -0.00062 -0.04632 -0.00350 -0.04679 2.00244 A32 1.73367 -0.00236 -0.19662 -0.09059 -0.26326 1.47040 D1 1.59924 -0.00111 0.09029 0.00572 0.08567 1.68492 D2 -1.67806 0.00241 0.01868 0.00098 0.01608 -1.66197 D3 -3.06036 -0.00332 0.05627 0.01659 0.06568 -2.99468 D4 0.19900 -0.00255 0.14221 0.02598 0.15931 0.35832 D5 -0.06292 0.00044 -0.02307 0.01403 -0.01159 -0.07451 D6 -3.08674 0.00121 0.06286 0.02341 0.08204 -3.00469 D7 1.65080 0.00221 -0.07885 -0.04262 -0.11624 1.53456 D8 -1.37302 0.00298 0.00709 -0.03324 -0.02260 -1.39562 D9 -2.27052 -0.00212 -0.07581 -0.02484 -0.10822 -2.37874 D10 1.86663 -0.00199 -0.07852 0.01186 -0.07711 1.78952 D11 -2.24053 -0.00229 -0.11033 -0.04435 -0.14910 -2.38963 D12 1.88625 -0.00392 -0.09799 -0.00509 -0.08684 1.79941 D13 3.06291 -0.00071 -0.05700 -0.00932 -0.06750 2.99542 D14 0.07065 -0.00054 0.02645 -0.02521 -0.00200 0.06865 D15 0.03488 0.00024 0.02657 -0.00009 0.02514 0.06002 D16 -2.95739 0.00041 0.11002 -0.01598 0.09064 -2.86675 D17 -0.25284 0.00114 -0.14828 0.00793 -0.13181 -0.38464 D18 3.06709 -0.00091 -0.06456 -0.00553 -0.06610 3.00099 D19 1.22629 0.00054 0.02635 0.07161 0.09051 1.31679 D20 3.04323 0.00112 -0.06260 -0.00818 -0.06477 2.97846 D21 0.07998 -0.00093 0.02111 -0.02164 0.00093 0.08091 D22 -1.76083 0.00053 0.11203 0.05550 0.15754 -1.60329 D23 1.60486 -0.00003 0.03767 0.00446 0.04508 1.64994 D24 -1.70413 0.00184 -0.03646 0.01399 -0.01419 -1.71833 D25 0.00516 -0.00079 -0.04192 -0.00982 -0.05358 -0.04842 D26 -2.12561 0.00164 0.07951 -0.00002 0.07995 -2.04566 D27 -0.00953 0.00152 0.07876 0.01759 0.10370 0.09416 D28 1.99436 0.00189 0.07287 0.03911 0.10405 2.09841 D29 -2.10389 0.00124 0.00881 -0.01326 0.00168 -2.10221 D30 2.03898 0.00111 0.04132 0.01997 0.05201 2.09099 D31 -0.00933 0.00147 0.07566 0.01705 0.10468 0.09535 D32 1.77876 -0.00406 -0.03306 -0.07105 -0.10939 1.66938 D33 -1.49698 0.00013 -0.12975 -0.03776 -0.17397 -1.67094 D34 0.10999 0.00149 0.01894 -0.00026 0.01355 0.12354 D35 1.84913 -0.00180 -0.11234 -0.10125 -0.20711 1.64201 D36 -1.38707 0.00070 -0.18601 -0.08837 -0.26788 -1.65495 D37 1.53195 -0.00066 0.23237 0.08171 0.30765 1.83960 D38 -3.01210 -0.00396 0.10109 -0.01927 0.08698 -2.92512 D39 0.03489 -0.00146 0.02742 -0.00639 0.02622 0.06110 D40 -1.74962 0.00354 0.12958 0.11738 0.23806 -1.51157 D41 -0.01049 0.00025 -0.00170 0.01640 0.01739 0.00690 D42 3.03650 0.00275 -0.07538 0.02928 -0.04338 2.99312 D43 0.00524 -0.00081 -0.04378 -0.00999 -0.05385 -0.04861 D44 1.69879 -0.00193 0.02666 -0.00183 0.04357 1.74236 D45 -1.53374 0.00055 -0.04283 0.01010 -0.01331 -1.54706 Item Value Threshold Converged? Maximum Force 0.015833 0.000450 NO RMS Force 0.004798 0.000300 NO Maximum Displacement 0.463280 0.001800 NO RMS Displacement 0.096936 0.001200 NO Predicted change in Energy=-2.991958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119217 -1.501395 -0.478623 2 1 0 -0.458331 -1.030092 -1.247407 3 1 0 -0.129195 -2.536786 -0.335746 4 6 0 1.202777 -0.959475 0.085150 5 1 0 1.799104 -1.559079 0.750465 6 6 0 1.496644 0.456890 0.062560 7 1 0 2.323379 0.784222 0.668705 8 6 0 0.663880 1.359573 -0.463011 9 1 0 -0.079062 1.094187 -1.186314 10 1 0 0.829771 2.417198 -0.363181 11 6 0 -1.684728 -0.355764 0.259911 12 1 0 -1.319547 -1.156116 0.859803 13 1 0 -2.494318 -0.628078 -0.396409 14 6 0 -1.366625 0.928950 0.433494 15 1 0 -1.920405 1.695856 -0.075309 16 1 0 -0.668177 1.288571 1.160978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070848 0.000000 3 H 1.074316 1.791530 0.000000 4 C 1.336270 2.130721 2.106943 0.000000 5 H 2.082307 3.060609 2.419525 1.075999 0.000000 6 C 2.454601 2.783713 3.429883 1.446707 2.151471 7 H 3.376202 3.834205 4.248898 2.153315 2.402625 8 C 2.912394 2.754112 3.978288 2.443128 3.358539 9 H 2.697627 2.158736 3.729604 2.734458 3.783971 10 H 3.984168 3.784821 5.046021 3.426669 4.241532 11 C 2.261001 2.056885 2.744330 2.955113 3.718291 12 H 1.995155 2.279892 2.180029 2.645916 3.146477 13 H 2.756812 2.243002 3.039845 3.743025 4.540436 14 C 2.991031 2.736471 3.759560 3.207697 4.038886 15 H 3.813809 3.307910 4.603424 4.102535 5.011112 16 H 3.330495 3.349709 4.142951 3.116342 3.790133 6 7 8 9 10 6 C 0.000000 7 H 1.076127 0.000000 8 C 1.335873 2.089437 0.000000 9 H 2.109190 3.051048 1.070308 0.000000 10 H 2.113950 2.441775 1.075201 1.803852 0.000000 11 C 3.289450 4.187075 2.996824 2.602324 3.794768 12 H 3.341903 4.131869 3.465907 3.284701 4.345553 13 H 4.161201 5.132180 3.732212 3.069790 4.508257 14 C 2.925533 3.700324 2.260997 2.075790 2.770150 15 H 3.637343 4.403900 2.634754 2.233133 2.857739 16 H 2.566060 3.073452 2.101609 2.427885 2.416756 11 12 13 14 15 11 C 0.000000 12 H 1.064795 0.000000 13 H 1.077195 1.799161 0.000000 14 C 1.334845 2.128721 2.093984 0.000000 15 H 2.092142 3.060916 2.415191 1.074103 0.000000 16 H 2.132870 2.547839 3.071447 1.070696 1.806200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345898 1.482652 0.397246 2 1 0 -0.230669 1.116400 1.221956 3 1 0 0.230138 2.538187 0.234151 4 6 0 1.300392 0.781449 -0.221523 5 1 0 1.920702 1.274922 -0.949172 6 6 0 1.400335 -0.660788 -0.167463 7 1 0 2.127021 -1.115242 -0.818190 8 6 0 0.494825 -1.425474 0.448869 9 1 0 -0.148659 -1.040757 1.212727 10 1 0 0.507767 -2.498173 0.376709 11 6 0 -1.647191 0.577382 -0.168619 12 1 0 -1.223079 1.303259 -0.822087 13 1 0 -2.360623 0.976350 0.532942 14 6 0 -1.520229 -0.743135 -0.316691 15 1 0 -2.132982 -1.412332 0.258119 16 1 0 -0.933794 -1.215126 -1.078076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5207837 3.5231519 2.2171271 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3017558037 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= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 0.006171 -0.006898 0.028072 Ang= 3.39 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=4724081. 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) = -231.576426813 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0004 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 0.027763346 -0.015868944 -0.030338083 2 1 0.012119172 -0.002056538 -0.005406990 3 1 0.001413342 -0.000393258 0.002772376 4 6 0.000579128 0.003445474 0.001093789 5 1 -0.000052618 -0.000195231 -0.001762301 6 6 -0.001509111 -0.003647558 0.004122534 7 1 -0.001346006 0.000429687 -0.000438539 8 6 0.028325729 0.004877391 -0.035129872 9 1 0.010952272 0.001951390 -0.004609551 10 1 0.000883062 -0.001056466 0.002534700 11 6 -0.033074565 0.011857638 0.027155539 12 1 -0.011730038 0.008253819 0.012867646 13 1 0.004191479 0.000395546 -0.004295745 14 6 -0.024547774 -0.001783451 0.026394969 15 1 0.002040385 -0.000008043 -0.003587048 16 1 -0.016007804 -0.006201455 0.008626575 ------------------------------------------------------------------- Cartesian Forces: Max 0.035129872 RMS 0.013280738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020346705 RMS 0.004790116 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.65D-02 DEPred=-2.99D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.38D+00 DXNew= 1.4270D+00 4.1510D+00 Trust test= 1.22D+00 RLast= 1.38D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01229 0.01456 0.01593 0.02102 0.02216 Eigenvalues --- 0.03072 0.03833 0.04080 0.04268 0.04602 Eigenvalues --- 0.04868 0.05084 0.07057 0.08104 0.08282 Eigenvalues --- 0.08645 0.09365 0.09682 0.10747 0.11879 Eigenvalues --- 0.12023 0.12438 0.14189 0.15573 0.15770 Eigenvalues --- 0.18821 0.28143 0.32495 0.32880 0.33524 Eigenvalues --- 0.36943 0.37174 0.37228 0.37230 0.37230 Eigenvalues --- 0.37234 0.45737 0.48987 0.49475 0.68598 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.60689185D-02 EMin= 1.22915767D-02 Quartic linear search produced a step of 1.06993. Iteration 1 RMS(Cart)= 0.08244841 RMS(Int)= 0.08476836 Iteration 2 RMS(Cart)= 0.04475132 RMS(Int)= 0.02861585 Iteration 3 RMS(Cart)= 0.01667093 RMS(Int)= 0.01264626 Iteration 4 RMS(Cart)= 0.00027783 RMS(Int)= 0.01264283 Iteration 5 RMS(Cart)= 0.00000308 RMS(Int)= 0.01264283 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01264283 Iteration 1 RMS(Cart)= 0.00227185 RMS(Int)= 0.00227208 Iteration 2 RMS(Cart)= 0.00117176 RMS(Int)= 0.00253919 Iteration 3 RMS(Cart)= 0.00060738 RMS(Int)= 0.00284962 Iteration 4 RMS(Cart)= 0.00031670 RMS(Int)= 0.00304298 Iteration 5 RMS(Cart)= 0.00016625 RMS(Int)= 0.00315069 Iteration 6 RMS(Cart)= 0.00008792 RMS(Int)= 0.00320872 Iteration 7 RMS(Cart)= 0.00004687 RMS(Int)= 0.00323962 Iteration 8 RMS(Cart)= 0.00002519 RMS(Int)= 0.00325601 Iteration 9 RMS(Cart)= 0.00001364 RMS(Int)= 0.00326472 Iteration 10 RMS(Cart)= 0.00000745 RMS(Int)= 0.00326934 Iteration 11 RMS(Cart)= 0.00000410 RMS(Int)= 0.00327181 Iteration 12 RMS(Cart)= 0.00000227 RMS(Int)= 0.00327313 Iteration 13 RMS(Cart)= 0.00000126 RMS(Int)= 0.00327384 Iteration 14 RMS(Cart)= 0.00000071 RMS(Int)= 0.00327423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02361 -0.00616 0.07867 -0.05289 0.03017 2.05378 R2 2.03016 0.00042 -0.00371 0.00599 0.00228 2.03245 R3 2.52519 -0.00129 0.02656 -0.00347 0.01733 2.54251 R4 4.27267 0.01822 0.00000 0.00000 0.00000 4.27267 R5 3.77030 0.01925 0.36303 0.11252 0.48855 4.25884 R6 3.88695 0.01279 0.33093 0.05768 0.42141 4.30836 R7 4.30837 0.00697 0.64974 0.12598 0.75394 5.06232 R8 2.03334 -0.00101 0.00307 -0.00212 0.00095 2.03429 R9 2.73388 -0.00386 -0.00591 -0.01927 -0.03317 2.70071 R10 2.03358 -0.00115 0.00382 -0.00299 0.00083 2.03441 R11 2.52443 0.00043 0.02909 -0.00394 0.02207 2.54650 R12 2.02259 -0.00575 0.07264 -0.05882 0.01709 2.03968 R13 2.03184 -0.00067 -0.00168 0.00104 -0.00064 2.03120 R14 4.27267 0.01660 0.00000 0.00000 0.00000 4.27267 R15 3.97147 0.02035 0.50331 0.11124 0.63330 4.60476 R16 3.92267 0.01635 0.37403 0.09357 0.49902 4.42169 R17 2.01217 -0.00406 0.06630 -0.04975 0.03534 2.04751 R18 2.03560 -0.00063 -0.00554 0.00233 -0.00320 2.03240 R19 2.52249 -0.00200 0.01939 -0.00131 0.02645 2.54894 R20 2.02976 0.00064 -0.00377 0.00476 0.00098 2.03074 R21 2.02332 -0.00731 0.08233 -0.06388 0.03032 2.05364 A1 1.97680 0.00326 -0.04879 0.03546 -0.02774 1.94906 A2 2.16728 -0.00093 0.04854 -0.03395 0.03194 2.19923 A3 2.12027 -0.00182 -0.01097 -0.00173 -0.01851 2.10176 A4 1.48150 0.00167 -0.06667 0.00265 -0.06055 1.42096 A5 1.80446 0.00038 -0.04218 -0.02264 -0.06042 1.74403 A6 1.51052 0.00518 -0.19156 -0.01561 -0.19825 1.31227 A7 2.07633 -0.00035 -0.02922 0.00547 -0.02282 2.05351 A8 2.15936 -0.00071 0.02425 -0.00981 0.00398 2.16334 A9 2.02934 0.00107 -0.00841 0.00583 0.00016 2.02951 A10 2.03203 0.00020 -0.01095 0.00762 -0.00194 2.03009 A11 2.14250 0.00108 0.01599 -0.00103 0.00885 2.15136 A12 2.08861 -0.00113 -0.01599 -0.00318 -0.01696 2.07165 A13 2.13063 0.00090 0.00923 -0.00459 0.00642 2.13705 A14 2.13172 -0.00224 0.00073 -0.00872 -0.01836 2.11336 A15 1.63912 0.00072 -0.02301 -0.03056 -0.04365 1.59548 A16 1.99736 0.00177 -0.02146 0.01596 0.00167 1.99903 A17 1.64473 -0.00285 0.21282 0.03092 0.21375 1.85848 A18 1.63011 0.00016 -0.12734 -0.00961 -0.13060 1.49951 A19 1.49367 0.00243 -0.21057 -0.03177 -0.23017 1.26351 A20 1.48945 -0.00046 -0.25914 -0.04000 -0.29514 1.19431 A21 1.84288 -0.00148 0.12120 -0.03817 0.08273 1.92560 A22 1.99435 0.00188 -0.04093 0.01382 -0.00978 1.98458 A23 2.17539 -0.00093 0.04567 -0.00122 0.01992 2.19531 A24 2.09629 -0.00020 -0.01458 -0.00723 -0.01852 2.07777 A25 1.57025 0.00177 -0.21637 -0.04273 -0.23525 1.33500 A26 1.69406 -0.00012 -0.06660 0.00416 -0.06676 1.62730 A27 1.46391 -0.00125 -0.16186 -0.03591 -0.18939 1.27452 A28 1.66979 -0.00026 0.27457 0.04282 0.29222 1.96201 A29 2.09754 0.00067 -0.02310 0.01140 -0.02722 2.07032 A30 2.17374 -0.00157 0.06699 -0.02741 0.03388 2.20762 A31 2.00244 0.00116 -0.05007 0.01454 -0.01868 1.98376 A32 1.47040 0.00076 -0.28167 -0.03946 -0.28818 1.18222 D1 1.68492 -0.00248 0.09166 -0.01887 0.05368 1.73860 D2 -1.66197 0.00007 0.01721 -0.01931 -0.01622 -1.67819 D3 -2.99468 -0.00282 0.07027 0.02422 0.08604 -2.90864 D4 0.35832 -0.00302 0.17045 0.01484 0.17416 0.53247 D5 -0.07451 0.00051 -0.01240 0.02742 0.01026 -0.06425 D6 -3.00469 0.00030 0.08778 0.01804 0.09837 -2.90632 D7 1.53456 0.00227 -0.12437 0.01606 -0.10107 1.43350 D8 -1.39562 0.00207 -0.02419 0.00669 -0.01295 -1.40857 D9 -2.37874 -0.00083 -0.11579 0.01974 -0.10898 -2.48773 D10 1.78952 0.00065 -0.08250 0.02181 -0.08094 1.70859 D11 -2.38963 -0.00008 -0.15953 0.03403 -0.11485 -2.50448 D12 1.79941 0.00036 -0.09291 0.05511 -0.01430 1.78511 D13 2.99542 -0.00083 -0.07222 -0.02995 -0.10352 2.89189 D14 0.06865 -0.00151 -0.00214 -0.04768 -0.05331 0.01534 D15 0.06002 -0.00088 0.02690 -0.03912 -0.01394 0.04608 D16 -2.86675 -0.00156 0.09698 -0.05685 0.03627 -2.83048 D17 -0.38464 0.00232 -0.14102 0.01854 -0.10982 -0.49447 D18 3.00099 -0.00013 -0.07073 0.00283 -0.06251 2.93848 D19 1.31679 -0.00047 0.09683 0.03505 0.11925 1.43604 D20 2.97846 0.00145 -0.06930 -0.00103 -0.06035 2.91811 D21 0.08091 -0.00100 0.00099 -0.01674 -0.01304 0.06787 D22 -1.60329 -0.00134 0.16855 0.01548 0.16873 -1.43457 D23 1.64994 -0.00017 0.04823 -0.00258 0.05385 1.70379 D24 -1.71833 0.00159 -0.01519 0.00904 0.00670 -1.71162 D25 -0.04842 0.00066 -0.05733 0.01467 -0.03897 -0.08738 D26 -2.04566 -0.00118 0.08554 -0.01853 0.06684 -1.97882 D27 0.09416 -0.00053 0.11095 -0.02322 0.10060 0.19476 D28 2.09841 0.00098 0.11133 -0.00510 0.09293 2.19134 D29 -2.10221 0.00125 0.00180 -0.00536 0.00482 -2.09739 D30 2.09099 0.00067 0.05565 -0.01372 0.01838 2.10937 D31 0.09535 -0.00044 0.11200 -0.02308 0.10905 0.20440 D32 1.66938 -0.00397 -0.11704 -0.05570 -0.18571 1.48366 D33 -1.67094 0.00035 -0.18613 -0.02560 -0.23184 -1.90278 D34 0.12354 0.00072 0.01450 -0.01325 -0.00962 0.11392 D35 1.64201 -0.00073 -0.22159 -0.05147 -0.26436 1.37766 D36 -1.65495 0.00156 -0.28661 -0.06211 -0.34512 -2.00007 D37 1.83960 -0.00254 0.32916 0.02585 0.34700 2.18660 D38 -2.92512 -0.00399 0.09307 -0.01236 0.09226 -2.83286 D39 0.06110 -0.00170 0.02805 -0.02301 0.01150 0.07260 D40 -1.51157 0.00223 0.25470 0.05985 0.29987 -1.21170 D41 0.00690 0.00077 0.01861 0.02164 0.04513 0.05203 D42 2.99312 0.00306 -0.04641 0.01100 -0.03563 2.95749 D43 -0.04861 0.00061 -0.05761 0.01444 -0.04413 -0.09274 D44 1.74236 -0.00013 0.04661 0.04375 0.12665 1.86901 D45 -1.54706 0.00203 -0.01425 0.03362 0.04834 -1.49871 Item Value Threshold Converged? Maximum Force 0.011687 0.000450 NO RMS Force 0.003245 0.000300 NO Maximum Displacement 0.497343 0.001800 NO RMS Displacement 0.122598 0.001200 NO Predicted change in Energy=-1.594684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108626 -1.522557 -0.550391 2 1 0 -0.416845 -1.149749 -1.425636 3 1 0 -0.150353 -2.544380 -0.336939 4 6 0 1.185546 -0.958079 0.025641 5 1 0 1.732265 -1.543767 0.744615 6 6 0 1.447406 0.446878 0.023516 7 1 0 2.200598 0.793012 0.710455 8 6 0 0.625924 1.350980 -0.545395 9 1 0 -0.009339 1.109228 -1.383845 10 1 0 0.753741 2.403911 -0.371239 11 6 0 -1.598935 -0.345657 0.350311 12 1 0 -1.429561 -1.151574 1.054426 13 1 0 -2.245471 -0.613637 -0.466316 14 6 0 -1.308626 0.955407 0.556034 15 1 0 -1.771986 1.692124 -0.074331 16 1 0 -0.808606 1.376526 1.424160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086812 0.000000 3 H 1.075525 1.789211 0.000000 4 C 1.345439 2.170392 2.105337 0.000000 5 H 2.076943 3.079597 2.390656 1.076502 0.000000 6 C 2.449567 2.850385 3.410336 1.429153 2.136305 7 H 3.365700 3.897206 4.214522 2.136731 2.383493 8 C 2.919732 2.848831 3.977422 2.443565 3.356736 9 H 2.763124 2.295819 3.803255 2.772752 3.821244 10 H 3.983142 3.887226 5.030323 3.412762 4.217440 11 C 2.261001 2.279888 2.721229 2.869461 3.561999 12 H 2.253683 2.678862 2.347802 2.816846 3.201084 13 H 2.524872 2.133444 2.852021 3.483179 4.260737 14 C 3.061550 3.025553 3.793087 3.188046 3.940616 15 H 3.754665 3.426175 4.543856 3.972476 4.839570 16 H 3.625583 3.828431 4.348365 3.373852 3.930130 6 7 8 9 10 6 C 0.000000 7 H 1.076565 0.000000 8 C 1.347550 2.089997 0.000000 9 H 2.131074 3.061030 1.079352 0.000000 10 H 2.113523 2.420424 1.074863 1.812144 0.000000 11 C 3.164665 3.982804 2.937833 2.766009 3.689965 12 H 3.448878 4.132528 3.612094 3.615719 4.409172 13 H 3.873237 4.809468 3.480069 2.968233 4.255573 14 C 2.852698 3.516372 2.260997 2.339859 2.685397 15 H 3.453215 4.147977 2.467438 2.271898 2.640850 16 H 2.813474 3.147248 2.436735 2.931752 2.592278 11 12 13 14 15 11 C 0.000000 12 H 1.083498 0.000000 13 H 1.075500 1.807689 0.000000 14 C 1.348840 2.168499 2.093986 0.000000 15 H 2.088736 3.078631 2.386289 1.074623 0.000000 16 H 2.178002 2.629369 3.098263 1.086741 1.809193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656419 1.413942 0.415919 2 1 0 0.179763 1.243550 1.377650 3 1 0 0.708302 2.461628 0.178397 4 6 0 1.394820 0.522507 -0.269873 5 1 0 1.983314 0.889251 -1.093299 6 6 0 1.190802 -0.891056 -0.217954 7 1 0 1.679337 -1.472124 -0.981292 8 6 0 0.220620 -1.471367 0.515448 9 1 0 -0.167836 -1.025437 1.418360 10 1 0 -0.023154 -2.510716 0.390314 11 6 0 -1.454364 0.845323 -0.161484 12 1 0 -1.146030 1.543259 -0.930759 13 1 0 -1.848314 1.319442 0.719830 14 6 0 -1.630360 -0.481908 -0.325355 15 1 0 -2.202750 -1.019698 0.408106 16 1 0 -1.430254 -1.053803 -1.227518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3547061 3.6062347 2.2864140 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 226.6050873520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995264 0.005489 -0.019445 0.095087 Ang= 11.16 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=4724140. 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) = -231.597036554 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004955375 -0.008166658 -0.026021681 2 1 0.014014813 0.001828974 0.008477622 3 1 0.002765203 -0.000456918 0.001602590 4 6 -0.000750922 0.006317814 0.002381038 5 1 0.001254504 0.000427313 -0.001938736 6 6 -0.000032824 -0.003841605 0.001948768 7 1 -0.000651459 -0.000012741 -0.001089081 8 6 0.009715483 0.000721511 -0.018834523 9 1 0.006779226 0.000231791 0.004957588 10 1 0.002130019 -0.000702549 -0.000665444 11 6 -0.016997204 -0.003429001 0.020342485 12 1 -0.005624157 0.015768624 0.000672020 13 1 -0.001459455 0.001478546 0.002099676 14 6 -0.006585919 0.002372459 0.010889749 15 1 0.000401026 0.000336909 0.000072887 16 1 -0.009913710 -0.012874469 -0.004894957 ------------------------------------------------------------------- Cartesian Forces: Max 0.026021681 RMS 0.008046447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014440875 RMS 0.003909517 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.06D-02 DEPred=-1.59D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.70D+00 DXNew= 2.4000D+00 5.1087D+00 Trust test= 1.29D+00 RLast= 1.70D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01021 0.01443 0.01529 0.02125 0.02210 Eigenvalues --- 0.02933 0.03565 0.03917 0.04216 0.04639 Eigenvalues --- 0.04992 0.05231 0.06671 0.08090 0.08538 Eigenvalues --- 0.09257 0.09896 0.10155 0.11172 0.11972 Eigenvalues --- 0.12046 0.12205 0.14224 0.15302 0.15633 Eigenvalues --- 0.18424 0.27733 0.32168 0.33022 0.33922 Eigenvalues --- 0.36946 0.37171 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.46791 0.49017 0.49282 0.69011 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.19846574D-03 EMin= 1.02102853D-02 Quartic linear search produced a step of 0.10891. Iteration 1 RMS(Cart)= 0.02933611 RMS(Int)= 0.00110263 Iteration 2 RMS(Cart)= 0.00078474 RMS(Int)= 0.00077100 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00077100 Iteration 1 RMS(Cart)= 0.00007791 RMS(Int)= 0.00007616 Iteration 2 RMS(Cart)= 0.00003954 RMS(Int)= 0.00008513 Iteration 3 RMS(Cart)= 0.00002014 RMS(Int)= 0.00009537 Iteration 4 RMS(Cart)= 0.00001030 RMS(Int)= 0.00010162 Iteration 5 RMS(Cart)= 0.00000530 RMS(Int)= 0.00010503 Iteration 6 RMS(Cart)= 0.00000274 RMS(Int)= 0.00010684 Iteration 7 RMS(Cart)= 0.00000143 RMS(Int)= 0.00010778 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00010827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05378 -0.01340 0.00329 -0.02139 -0.01800 2.03578 R2 2.03245 0.00009 0.00025 0.00005 0.00030 2.03275 R3 2.54251 -0.00045 0.00189 0.00872 0.01043 2.55294 R4 4.27267 0.00859 0.00000 0.00000 0.00000 4.27267 R5 4.25884 0.01266 0.05321 0.07762 0.13128 4.39013 R6 4.30836 0.00563 0.04590 0.02164 0.07012 4.37849 R7 5.06232 0.00133 0.08211 0.09678 0.17679 5.23911 R8 2.03429 -0.00089 0.00010 -0.00158 -0.00147 2.03282 R9 2.70071 -0.00795 -0.00361 -0.01200 -0.01600 2.68470 R10 2.03441 -0.00115 0.00009 -0.00223 -0.00214 2.03228 R11 2.54650 -0.00242 0.00240 0.00315 0.00530 2.55180 R12 2.03968 -0.00821 0.00186 -0.00761 -0.00602 2.03366 R13 2.03120 -0.00054 -0.00007 -0.00105 -0.00112 2.03008 R14 4.27267 0.00931 0.00000 0.00000 0.00000 4.27267 R15 4.60476 0.00678 0.06897 0.04776 0.11716 4.72192 R16 4.42169 0.00611 0.05435 0.03271 0.08835 4.51004 R17 2.04751 -0.01444 0.00385 -0.02827 -0.02296 2.02456 R18 2.03240 -0.00109 -0.00035 -0.00336 -0.00371 2.02869 R19 2.54894 -0.00614 0.00288 -0.00385 -0.00059 2.54835 R20 2.03074 0.00002 0.00011 -0.00066 -0.00055 2.03019 R21 2.05364 -0.01349 0.00330 -0.02004 -0.01622 2.03742 A1 1.94906 0.00543 -0.00302 0.03033 0.02630 1.97536 A2 2.19923 -0.00318 0.00348 -0.03222 -0.02795 2.17128 A3 2.10176 -0.00224 -0.00202 -0.00438 -0.00677 2.09499 A4 1.42096 0.00271 -0.00659 0.01231 0.00561 1.42657 A5 1.74403 -0.00013 -0.00658 -0.00397 -0.01022 1.73381 A6 1.31227 0.00329 -0.02159 -0.00719 -0.02926 1.28301 A7 2.05351 0.00085 -0.00249 0.01225 0.01000 2.06351 A8 2.16334 -0.00058 0.00043 -0.00993 -0.01073 2.15261 A9 2.02951 -0.00005 0.00002 0.00632 0.00667 2.03618 A10 2.03009 0.00072 -0.00021 0.01166 0.01188 2.04197 A11 2.15136 -0.00110 0.00096 -0.01750 -0.01769 2.13367 A12 2.07165 0.00044 -0.00185 0.00551 0.00424 2.07589 A13 2.13705 0.00175 0.00070 -0.00550 -0.00494 2.13211 A14 2.11336 -0.00261 -0.00200 -0.00616 -0.00835 2.10501 A15 1.59548 0.00034 -0.00475 -0.01650 -0.02040 1.57508 A16 1.99903 0.00090 0.00018 0.00738 0.00757 2.00660 A17 1.85848 -0.00354 0.02328 0.01339 0.03503 1.89351 A18 1.49951 0.00263 -0.01422 0.01996 0.00565 1.50516 A19 1.26351 0.00260 -0.02507 -0.01386 -0.03868 1.22483 A20 1.19431 0.00387 -0.03214 0.02471 -0.00699 1.18732 A21 1.92560 -0.00544 0.00901 -0.05975 -0.05127 1.87433 A22 1.98458 0.00314 -0.00106 0.01601 0.01633 2.00090 A23 2.19531 -0.00147 0.00217 -0.02631 -0.02594 2.16938 A24 2.07777 -0.00141 -0.00202 0.00992 0.00809 2.08586 A25 1.33500 0.00048 -0.02562 -0.03110 -0.05615 1.27885 A26 1.62730 0.00247 -0.00727 0.01749 0.01044 1.63774 A27 1.27452 -0.00001 -0.02063 -0.00247 -0.02294 1.25159 A28 1.96201 -0.00067 0.03183 0.02947 0.06108 2.02310 A29 2.07032 0.00185 -0.00296 0.02077 0.01680 2.08712 A30 2.20762 -0.00349 0.00369 -0.04275 -0.04102 2.16660 A31 1.98376 0.00147 -0.00203 0.01449 0.01410 1.99786 A32 1.18222 0.00206 -0.03139 -0.02018 -0.05122 1.13100 D1 1.73860 -0.00207 0.00585 -0.00893 -0.00318 1.73542 D2 -1.67819 -0.00218 -0.00177 -0.03364 -0.03529 -1.71348 D3 -2.90864 -0.00125 0.00937 0.03579 0.04436 -2.86428 D4 0.53247 -0.00212 0.01897 0.00020 0.01844 0.55091 D5 -0.06425 -0.00032 0.00112 0.01347 0.01456 -0.04969 D6 -2.90632 -0.00119 0.01071 -0.02213 -0.01136 -2.91768 D7 1.43350 0.00248 -0.01101 0.02496 0.01439 1.44789 D8 -1.40857 0.00160 -0.00141 -0.01063 -0.01153 -1.42010 D9 -2.48773 0.00074 -0.01187 0.03871 0.02621 -2.46151 D10 1.70859 0.00270 -0.00881 0.04145 0.03172 1.74030 D11 -2.50448 0.00314 -0.01251 0.06263 0.05138 -2.45310 D12 1.78511 0.00235 -0.00156 0.03014 0.02940 1.81452 D13 2.89189 -0.00025 -0.01127 -0.00468 -0.01636 2.87553 D14 0.01534 -0.00058 -0.00581 -0.00438 -0.01061 0.00473 D15 0.04608 -0.00125 -0.00152 -0.04081 -0.04249 0.00359 D16 -2.83048 -0.00159 0.00395 -0.04051 -0.03673 -2.86721 D17 -0.49447 0.00101 -0.01196 -0.01400 -0.02556 -0.52003 D18 2.93848 0.00072 -0.00681 0.00290 -0.00375 2.93473 D19 1.43604 -0.00259 0.01299 -0.01056 0.00163 1.43768 D20 2.91811 0.00063 -0.00657 -0.01446 -0.02070 2.89741 D21 0.06787 0.00034 -0.00142 0.00244 0.00111 0.06898 D22 -1.43457 -0.00297 0.01838 -0.01102 0.00649 -1.42807 D23 1.70379 0.00028 0.00586 0.00997 0.01606 1.71984 D24 -1.71162 0.00000 0.00073 -0.00786 -0.00695 -1.71857 D25 -0.08738 0.00162 -0.00424 0.02369 0.01912 -0.06826 D26 -1.97882 -0.00325 0.00728 -0.04025 -0.03200 -2.01082 D27 0.19476 -0.00207 0.01096 -0.04921 -0.03713 0.15764 D28 2.19134 -0.00057 0.01012 -0.03492 -0.02494 2.16639 D29 -2.09739 0.00089 0.00053 -0.02389 -0.02396 -2.12134 D30 2.10937 -0.00027 0.00200 -0.04042 -0.04072 2.06865 D31 0.20440 -0.00200 0.01188 -0.05019 -0.03693 0.16747 D32 1.48366 0.00055 -0.02023 0.01745 -0.00232 1.48134 D33 -1.90278 0.00167 -0.02525 0.01776 -0.00753 -1.91031 D34 0.11392 0.00081 -0.00105 0.00159 -0.00032 0.11360 D35 1.37766 0.00196 -0.02879 0.00609 -0.02280 1.35486 D36 -2.00007 0.00127 -0.03759 -0.03185 -0.06931 -2.06938 D37 2.18660 -0.00252 0.03779 -0.00179 0.03597 2.22257 D38 -2.83286 -0.00137 0.01005 0.00272 0.01350 -2.81936 D39 0.07260 -0.00206 0.00125 -0.03523 -0.03302 0.03959 D40 -1.21170 -0.00077 0.03266 -0.00105 0.03125 -1.18045 D41 0.05203 0.00038 0.00492 0.00345 0.00878 0.06081 D42 2.95749 -0.00031 -0.00388 -0.03449 -0.03774 2.91976 D43 -0.09274 0.00141 -0.00481 0.02347 0.01803 -0.07471 D44 1.86901 0.00173 0.01379 0.04537 0.05974 1.92875 D45 -1.49871 0.00116 0.00527 0.01023 0.01614 -1.48257 Item Value Threshold Converged? Maximum Force 0.014958 0.000450 NO RMS Force 0.003495 0.000300 NO Maximum Displacement 0.103180 0.001800 NO RMS Displacement 0.029671 0.001200 NO Predicted change in Energy=-3.086090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100302 -1.499899 -0.561161 2 1 0 -0.380846 -1.105900 -1.440828 3 1 0 -0.160654 -2.523564 -0.358397 4 6 0 1.184495 -0.949180 0.027330 5 1 0 1.740088 -1.545217 0.729638 6 6 0 1.448788 0.446704 0.026370 7 1 0 2.185409 0.804558 0.723427 8 6 0 0.622811 1.336062 -0.565457 9 1 0 0.023648 1.079519 -1.421798 10 1 0 0.739918 2.389949 -0.393217 11 6 0 -1.609684 -0.353521 0.373657 12 1 0 -1.469120 -1.119854 1.109026 13 1 0 -2.239293 -0.633246 -0.449645 14 6 0 -1.298489 0.945226 0.560581 15 1 0 -1.728583 1.691418 -0.081608 16 1 0 -0.844408 1.335608 1.457147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077289 0.000000 3 H 1.075686 1.797195 0.000000 4 C 1.350958 2.151822 2.106394 0.000000 5 H 2.087370 3.066314 2.398708 1.075723 0.000000 6 C 2.439851 2.812616 3.400123 1.420684 2.132414 7 H 3.362791 3.862579 4.213164 2.135879 2.391609 8 C 2.883698 2.781507 3.943780 2.426771 3.350724 9 H 2.720288 2.222618 3.761249 2.750119 3.803167 10 H 3.945661 3.817665 4.995483 3.394745 4.212680 11 C 2.261000 2.316996 2.710106 2.877879 3.573210 12 H 2.323154 2.772416 2.415743 2.870691 3.259430 13 H 2.497444 2.158627 2.811114 3.471259 4.249455 14 C 3.032089 3.009124 3.764531 3.168334 3.932408 15 H 3.709353 3.389523 4.505672 3.933274 4.813065 16 H 3.606404 3.817605 4.319366 3.373586 3.938025 6 7 8 9 10 6 C 0.000000 7 H 1.075434 0.000000 8 C 1.350354 2.094142 0.000000 9 H 2.128067 3.057908 1.076165 0.000000 10 H 2.110629 2.418636 1.074271 1.813353 0.000000 11 C 3.180444 3.983242 2.953077 2.818694 3.692609 12 H 3.484313 4.148208 3.634776 3.670241 4.410817 13 H 3.872315 4.798058 3.476093 2.999924 4.244831 14 C 2.842787 3.490537 2.260997 2.386610 2.674333 15 H 3.414185 4.093156 2.426817 2.289289 2.584288 16 H 2.845351 3.162301 2.498732 3.017851 2.654350 11 12 13 14 15 11 C 0.000000 12 H 1.071351 0.000000 13 H 1.073535 1.805383 0.000000 14 C 1.348528 2.143470 2.096960 0.000000 15 H 2.098376 3.064014 2.408389 1.074332 0.000000 16 H 2.147733 2.557488 3.075377 1.078155 1.810009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548443 1.434920 0.429888 2 1 0 0.134086 1.194478 1.394796 3 1 0 0.523288 2.487298 0.208606 4 6 0 1.348600 0.612869 -0.283604 5 1 0 1.913651 1.032656 -1.097038 6 6 0 1.250571 -0.803747 -0.239636 7 1 0 1.749784 -1.352042 -1.018557 8 6 0 0.335882 -1.439402 0.523741 9 1 0 -0.031605 -1.021392 1.444801 10 1 0 0.154982 -2.490952 0.398938 11 6 0 -1.523436 0.749982 -0.161968 12 1 0 -1.317028 1.440486 -0.954680 13 1 0 -1.919547 1.197607 0.729775 14 6 0 -1.583007 -0.588359 -0.316318 15 1 0 -2.075819 -1.186633 0.427586 16 1 0 -1.394106 -1.099089 -1.246849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3898538 3.5920271 2.3060435 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 226.9430319980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999358 -0.002030 -0.004108 -0.035531 Ang= -4.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. 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) = -231.601252940 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010610972 -0.008112565 -0.015921636 2 1 0.007280491 0.002087276 0.004557403 3 1 0.001912805 -0.000048587 -0.000169515 4 6 -0.001109619 0.001128179 0.000858196 5 1 -0.000086880 0.000044829 -0.000584437 6 6 -0.002369651 -0.001821172 0.000514832 7 1 0.000010876 0.000009312 -0.000911650 8 6 0.011213659 0.002650913 -0.011899164 9 1 0.003077616 0.000030237 0.004338296 10 1 0.001729914 0.000004464 -0.001574309 11 6 -0.012908074 0.000660728 0.010005992 12 1 -0.003328005 0.006673523 0.004176682 13 1 -0.002457395 0.000682246 0.001617532 14 6 -0.008574141 0.003032158 0.006641842 15 1 -0.000767398 -0.000139355 0.000993179 16 1 -0.004235169 -0.006882186 -0.002643241 ------------------------------------------------------------------- Cartesian Forces: Max 0.015921636 RMS 0.005372642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008929001 RMS 0.002398597 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.22D-03 DEPred=-3.09D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 4.0363D+00 1.1025D+00 Trust test= 1.37D+00 RLast= 3.67D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01043 0.01449 0.01592 0.02106 0.02153 Eigenvalues --- 0.02431 0.03411 0.03844 0.04239 0.04348 Eigenvalues --- 0.04710 0.04986 0.06682 0.07810 0.08535 Eigenvalues --- 0.09444 0.09573 0.10081 0.11143 0.11847 Eigenvalues --- 0.12048 0.12171 0.13742 0.15351 0.15655 Eigenvalues --- 0.18494 0.27709 0.31967 0.32857 0.34030 Eigenvalues --- 0.36938 0.37173 0.37227 0.37230 0.37232 Eigenvalues --- 0.37261 0.43647 0.49233 0.49856 0.65109 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.75337002D-03 EMin= 1.04318984D-02 Quartic linear search produced a step of 0.86013. Iteration 1 RMS(Cart)= 0.03651411 RMS(Int)= 0.00166169 Iteration 2 RMS(Cart)= 0.00135024 RMS(Int)= 0.00118317 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00118317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118317 Iteration 1 RMS(Cart)= 0.00010546 RMS(Int)= 0.00009903 Iteration 2 RMS(Cart)= 0.00005300 RMS(Int)= 0.00011070 Iteration 3 RMS(Cart)= 0.00002671 RMS(Int)= 0.00012383 Iteration 4 RMS(Cart)= 0.00001351 RMS(Int)= 0.00013174 Iteration 5 RMS(Cart)= 0.00000686 RMS(Int)= 0.00013600 Iteration 6 RMS(Cart)= 0.00000350 RMS(Int)= 0.00013821 Iteration 7 RMS(Cart)= 0.00000180 RMS(Int)= 0.00013935 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00013993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03578 -0.00625 -0.01548 -0.01103 -0.02556 2.01022 R2 2.03275 -0.00045 0.00026 -0.00249 -0.00223 2.03052 R3 2.55294 -0.00236 0.00897 -0.01015 -0.00053 2.55241 R4 4.27267 0.00852 0.00000 0.00000 -0.00001 4.27266 R5 4.39013 0.00893 0.11292 0.01320 0.12785 4.51798 R6 4.37849 0.00375 0.06032 -0.02738 0.03667 4.41515 R7 5.23911 0.00142 0.15206 0.01396 0.16218 5.40129 R8 2.03282 -0.00045 -0.00127 -0.00091 -0.00218 2.03064 R9 2.68470 -0.00241 -0.01377 0.00199 -0.01142 2.67329 R10 2.03228 -0.00058 -0.00184 -0.00112 -0.00296 2.02932 R11 2.55180 -0.00103 0.00456 0.00003 0.00432 2.55612 R12 2.03366 -0.00455 -0.00518 -0.00804 -0.01386 2.01980 R13 2.03008 -0.00006 -0.00096 0.00056 -0.00040 2.02968 R14 4.27267 0.00792 0.00000 0.00000 0.00001 4.27267 R15 4.72192 0.00470 0.10077 -0.03370 0.06843 4.79035 R16 4.51004 0.00358 0.07599 -0.03859 0.03752 4.54756 R17 2.02456 -0.00474 -0.01974 -0.00011 -0.01796 2.00660 R18 2.02869 0.00002 -0.00319 0.00190 -0.00130 2.02739 R19 2.54835 -0.00109 -0.00051 0.00594 0.00497 2.55332 R20 2.03019 -0.00038 -0.00047 -0.00200 -0.00248 2.02772 R21 2.03742 -0.00654 -0.01396 -0.00711 -0.02159 2.01583 A1 1.97536 0.00301 0.02262 0.01719 0.03960 2.01496 A2 2.17128 -0.00191 -0.02404 -0.02203 -0.04591 2.12537 A3 2.09499 -0.00101 -0.00583 0.00650 0.00039 2.09538 A4 1.42657 0.00195 0.00483 0.02476 0.02976 1.45633 A5 1.73381 0.00027 -0.00879 -0.02554 -0.03413 1.69969 A6 1.28301 0.00317 -0.02517 0.01320 -0.01417 1.26884 A7 2.06351 0.00001 0.00860 0.00236 0.01097 2.07449 A8 2.15261 -0.00043 -0.00923 -0.01454 -0.02427 2.12833 A9 2.03618 0.00055 0.00574 0.01200 0.01774 2.05393 A10 2.04197 -0.00029 0.01022 0.00025 0.01080 2.05277 A11 2.13367 0.00106 -0.01521 0.01117 -0.00558 2.12809 A12 2.07589 -0.00059 0.00364 -0.00085 0.00329 2.07918 A13 2.13211 0.00017 -0.00425 -0.00205 -0.00749 2.12462 A14 2.10501 -0.00052 -0.00718 -0.00065 -0.00692 2.09809 A15 1.57508 0.00051 -0.01754 -0.00440 -0.02024 1.55484 A16 2.00660 0.00041 0.00651 -0.00153 0.00439 2.01098 A17 1.89351 -0.00295 0.03013 -0.01661 0.01248 1.90600 A18 1.50516 0.00223 0.00486 0.03682 0.04101 1.54616 A19 1.22483 0.00261 -0.03327 0.01756 -0.01594 1.20889 A20 1.18732 0.00310 -0.00601 0.04719 0.04278 1.23011 A21 1.87433 -0.00289 -0.04410 -0.03353 -0.07811 1.79623 A22 2.00090 0.00162 0.01404 0.00468 0.01797 2.01887 A23 2.16938 -0.00079 -0.02231 -0.01499 -0.03732 2.13205 A24 2.08586 -0.00071 0.00696 0.00410 0.01143 2.09729 A25 1.27885 0.00071 -0.04830 -0.00590 -0.05603 1.22281 A26 1.63774 0.00167 0.00898 0.01343 0.02342 1.66117 A27 1.25159 0.00081 -0.01973 0.03370 0.01266 1.26425 A28 2.02310 -0.00131 0.05254 -0.01496 0.03896 2.06205 A29 2.08712 0.00136 0.01445 0.00536 0.01926 2.10638 A30 2.16660 -0.00236 -0.03528 -0.02370 -0.06080 2.10580 A31 1.99786 0.00093 0.01213 0.01221 0.02391 2.02177 A32 1.13100 0.00183 -0.04405 0.01494 -0.03071 1.10029 D1 1.73542 -0.00082 -0.00273 -0.00106 -0.00203 1.73339 D2 -1.71348 -0.00057 -0.03035 0.00686 -0.02103 -1.73451 D3 -2.86428 -0.00154 0.03816 -0.03221 0.00456 -2.85972 D4 0.55091 -0.00217 0.01586 -0.03341 -0.01825 0.53266 D5 -0.04969 -0.00063 0.01252 -0.02253 -0.00942 -0.05910 D6 -2.91768 -0.00126 -0.00977 -0.02372 -0.03223 -2.94991 D7 1.44789 0.00166 0.01238 -0.00746 0.00571 1.45360 D8 -1.42010 0.00103 -0.00992 -0.00866 -0.01710 -1.43720 D9 -2.46151 0.00098 0.02255 0.06032 0.08358 -2.37793 D10 1.74030 0.00181 0.02728 0.04917 0.07807 1.81838 D11 -2.45310 0.00210 0.04419 0.07644 0.12042 -2.33268 D12 1.81452 0.00154 0.02529 0.05469 0.08078 1.89530 D13 2.87553 0.00034 -0.01407 0.04110 0.02636 2.90189 D14 0.00473 -0.00034 -0.00912 -0.00296 -0.01273 -0.00800 D15 0.00359 -0.00021 -0.03654 0.04124 0.00468 0.00827 D16 -2.86721 -0.00089 -0.03160 -0.00283 -0.03441 -2.90162 D17 -0.52003 0.00149 -0.02199 0.02672 0.00437 -0.51565 D18 2.93473 0.00124 -0.00322 0.04333 0.03991 2.97464 D19 1.43768 -0.00168 0.00141 0.00311 0.00397 1.44165 D20 2.89741 0.00075 -0.01781 -0.01837 -0.03638 2.86103 D21 0.06898 0.00050 0.00096 -0.00177 -0.00084 0.06814 D22 -1.42807 -0.00242 0.00558 -0.04199 -0.03678 -1.46485 D23 1.71984 -0.00061 0.01381 -0.01559 -0.00216 1.71768 D24 -1.71857 -0.00052 -0.00598 -0.03118 -0.03781 -1.75638 D25 -0.06826 0.00077 0.01645 0.00292 0.01834 -0.04993 D26 -2.01082 -0.00085 -0.02753 0.00016 -0.02567 -2.03649 D27 0.15764 -0.00115 -0.03193 -0.00771 -0.03923 0.11841 D28 2.16639 -0.00021 -0.02145 0.00174 -0.01850 2.14790 D29 -2.12134 0.00124 -0.02061 0.01912 -0.00245 -2.12379 D30 2.06865 0.00047 -0.03502 0.02185 -0.01386 2.05480 D31 0.16747 -0.00114 -0.03177 -0.00813 -0.04011 0.12736 D32 1.48134 0.00108 -0.00200 0.02910 0.02968 1.51102 D33 -1.91031 0.00153 -0.00648 0.00181 -0.00126 -1.91157 D34 0.11360 0.00038 -0.00028 -0.01651 -0.01693 0.09667 D35 1.35486 0.00212 -0.01961 0.02955 0.00942 1.36428 D36 -2.06938 0.00197 -0.05962 0.00486 -0.05365 -2.12303 D37 2.22257 -0.00245 0.03094 -0.02659 0.00453 2.22710 D38 -2.81936 -0.00071 0.01161 0.01948 0.03088 -2.78848 D39 0.03959 -0.00085 -0.02840 -0.00522 -0.03218 0.00740 D40 -1.18045 -0.00167 0.02688 -0.05522 -0.02732 -1.20777 D41 0.06081 0.00007 0.00755 -0.00916 -0.00097 0.05984 D42 2.91976 -0.00007 -0.03246 -0.03385 -0.06404 2.85572 D43 -0.07471 0.00074 0.01551 0.00341 0.01849 -0.05622 D44 1.92875 -0.00006 0.05139 -0.01139 0.03702 1.96578 D45 -1.48257 -0.00010 0.01388 -0.03559 -0.02297 -1.50554 Item Value Threshold Converged? Maximum Force 0.007050 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.167567 0.001800 NO RMS Displacement 0.037096 0.001200 NO Predicted change in Energy=-2.250167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098119 -1.471199 -0.577834 2 1 0 -0.329416 -1.017227 -1.439641 3 1 0 -0.168593 -2.499630 -0.417349 4 6 0 1.181071 -0.949174 0.037825 5 1 0 1.731652 -1.562535 0.727280 6 6 0 1.441866 0.441215 0.042234 7 1 0 2.181812 0.806693 0.729331 8 6 0 0.625887 1.324108 -0.577692 9 1 0 0.056665 1.053207 -1.440826 10 1 0 0.760513 2.379551 -0.430999 11 6 0 -1.616761 -0.367767 0.398756 12 1 0 -1.474818 -1.074505 1.178432 13 1 0 -2.262760 -0.679385 -0.399107 14 6 0 -1.298553 0.937291 0.544372 15 1 0 -1.728866 1.680894 -0.098480 16 1 0 -0.883435 1.297126 1.458765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063761 0.000000 3 H 1.074504 1.807889 0.000000 4 C 1.350678 2.114026 2.105395 0.000000 5 H 2.092868 3.039887 2.408164 1.074570 0.000000 6 C 2.418154 2.731382 3.384281 1.414643 2.137353 7 H 3.352499 3.786475 4.215572 2.136056 2.411616 8 C 2.844694 2.671594 3.908693 2.419691 3.355351 9 H 2.668164 2.106124 3.704173 2.731342 3.787925 10 H 3.910065 3.707211 4.966873 3.387783 4.221939 11 C 2.260997 2.336399 2.703342 2.880307 3.570332 12 H 2.390809 2.858240 2.506736 2.893171 3.274624 13 H 2.496530 2.221411 2.774736 3.481905 4.243115 14 C 3.001810 2.948843 3.743546 3.156560 3.932522 15 H 3.674690 3.322203 4.473579 3.924738 4.814239 16 H 3.574187 3.750190 4.294899 3.365579 3.943528 6 7 8 9 10 6 C 0.000000 7 H 1.073870 0.000000 8 C 1.352639 2.096886 0.000000 9 H 2.119619 3.047392 1.068831 0.000000 10 H 2.108398 2.416679 1.074059 1.809514 0.000000 11 C 3.183828 3.989711 2.974115 2.864190 3.726618 12 H 3.477844 4.136610 3.640093 3.705822 4.417859 13 H 3.895482 4.820375 3.519966 3.076815 4.300964 14 C 2.829864 3.487722 2.261000 2.406463 2.696519 15 H 3.407367 4.091809 2.429362 2.320346 2.606857 16 H 2.854150 3.188783 2.534944 3.057926 2.728629 11 12 13 14 15 11 C 0.000000 12 H 1.061848 0.000000 13 H 1.072849 1.807098 0.000000 14 C 1.351161 2.116701 2.105585 0.000000 15 H 2.111118 3.047501 2.438511 1.073021 0.000000 16 H 2.105529 2.460275 3.043160 1.066733 1.813020 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468367 1.430627 0.457011 2 1 0 0.110973 1.090337 1.399380 3 1 0 0.386629 2.488409 0.286784 4 6 0 1.307669 0.687104 -0.296034 5 1 0 1.844352 1.161820 -1.096856 6 6 0 1.284538 -0.727072 -0.268018 7 1 0 1.811422 -1.249007 -1.044661 8 6 0 0.426664 -1.413032 0.521376 9 1 0 0.075640 -1.014904 1.449102 10 1 0 0.323800 -2.476500 0.411559 11 6 0 -1.569898 0.679866 -0.170634 12 1 0 -1.424642 1.327310 -0.999633 13 1 0 -1.998028 1.132171 0.702939 14 6 0 -1.544517 -0.665267 -0.295578 15 1 0 -1.998582 -1.292864 0.446931 16 1 0 -1.368497 -1.120127 -1.244281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4358291 3.5773618 2.3254241 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4191878961 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= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 -0.004034 -0.003397 -0.027214 Ang= -3.18 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=4724180. 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) = -231.603612787 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0011 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 0.013008910 -0.010280511 -0.006143440 2 1 -0.001168997 0.001543018 -0.003505354 3 1 0.000183644 -0.000031292 -0.001746344 4 6 -0.000258714 0.000205571 0.002097060 5 1 0.000165785 0.000357520 0.000307793 6 6 0.000542946 -0.000171202 -0.001317012 7 1 0.000002242 0.000391728 0.000534615 8 6 0.014058000 0.003647042 -0.004527312 9 1 -0.001617304 -0.000418520 0.000549563 10 1 0.000399564 0.000199841 -0.001008533 11 6 -0.010587370 0.006420415 0.001172434 12 1 -0.001669071 -0.001492830 0.006810330 13 1 -0.001491753 -0.000379684 0.000767256 14 6 -0.012720420 -0.001660096 0.003467492 15 1 -0.000723672 0.000064497 0.000684589 16 1 0.001876210 0.001604504 0.001856862 ------------------------------------------------------------------- Cartesian Forces: Max 0.014058000 RMS 0.004497547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007817911 RMS 0.001768185 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.36D-03 DEPred=-2.25D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 4.0363D+00 1.1402D+00 Trust test= 1.05D+00 RLast= 3.80D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01041 0.01442 0.01544 0.02009 0.02180 Eigenvalues --- 0.02235 0.03427 0.03783 0.03982 0.04358 Eigenvalues --- 0.04673 0.04946 0.06610 0.07804 0.08583 Eigenvalues --- 0.09592 0.09832 0.10080 0.11202 0.11857 Eigenvalues --- 0.12142 0.12273 0.14012 0.15498 0.15725 Eigenvalues --- 0.18669 0.27775 0.31825 0.32799 0.34005 Eigenvalues --- 0.36943 0.37176 0.37228 0.37232 0.37235 Eigenvalues --- 0.37251 0.45524 0.49418 0.49883 0.68970 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.86687859D-04 EMin= 1.04052675D-02 Quartic linear search produced a step of 0.13742. Iteration 1 RMS(Cart)= 0.01382992 RMS(Int)= 0.00023520 Iteration 2 RMS(Cart)= 0.00020176 RMS(Int)= 0.00018112 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018112 Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00002685 Iteration 2 RMS(Cart)= 0.00001458 RMS(Int)= 0.00003000 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00003363 Iteration 4 RMS(Cart)= 0.00000388 RMS(Int)= 0.00003586 Iteration 5 RMS(Cart)= 0.00000202 RMS(Int)= 0.00003710 Iteration 6 RMS(Cart)= 0.00000106 RMS(Int)= 0.00003776 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00003811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01022 0.00328 -0.00351 0.00543 0.00214 2.01236 R2 2.03052 -0.00028 -0.00031 -0.00075 -0.00106 2.02946 R3 2.55241 0.00250 -0.00007 0.00308 0.00307 2.55548 R4 4.27266 0.00782 0.00000 0.00000 0.00000 4.27267 R5 4.51798 0.00508 0.01757 0.02976 0.04783 4.56581 R6 4.41515 0.00231 0.00504 0.00253 0.00816 4.42331 R7 5.40129 0.00222 0.02229 0.03622 0.05788 5.45917 R8 2.03064 0.00008 -0.00030 -0.00007 -0.00037 2.03027 R9 2.67329 0.00195 -0.00157 -0.00182 -0.00333 2.66995 R10 2.02932 0.00048 -0.00041 0.00108 0.00067 2.02999 R11 2.55612 0.00064 0.00059 -0.00113 -0.00055 2.55557 R12 2.01980 0.00209 -0.00190 0.00147 -0.00052 2.01928 R13 2.02968 0.00011 -0.00006 0.00006 0.00001 2.02969 R14 4.27267 0.00741 0.00000 0.00000 0.00000 4.27267 R15 4.79035 0.00300 0.00940 -0.00426 0.00536 4.79571 R16 4.54756 0.00184 0.00516 -0.00980 -0.00464 4.54292 R17 2.00660 0.00353 -0.00247 0.00734 0.00519 2.01179 R18 2.02739 0.00044 -0.00018 0.00097 0.00079 2.02818 R19 2.55332 0.00207 0.00068 0.00494 0.00555 2.55887 R20 2.02772 -0.00008 -0.00034 -0.00008 -0.00042 2.02729 R21 2.01583 0.00293 -0.00297 0.00606 0.00300 2.01883 A1 2.01496 -0.00063 0.00544 -0.00479 0.00065 2.01561 A2 2.12537 0.00022 -0.00631 0.00118 -0.00515 2.12022 A3 2.09538 0.00077 0.00005 0.00534 0.00546 2.10085 A4 1.45633 0.00112 0.00409 0.01309 0.01743 1.47376 A5 1.69969 0.00063 -0.00469 -0.01947 -0.02423 1.67546 A6 1.26884 0.00263 -0.00195 -0.00159 -0.00384 1.26500 A7 2.07449 -0.00001 0.00151 0.00557 0.00706 2.08155 A8 2.12833 0.00090 -0.00334 0.00035 -0.00317 2.12516 A9 2.05393 -0.00074 0.00244 -0.00165 0.00072 2.05465 A10 2.05277 -0.00012 0.00148 0.00191 0.00345 2.05621 A11 2.12809 0.00085 -0.00077 -0.00148 -0.00247 2.12562 A12 2.07918 -0.00070 0.00045 -0.00217 -0.00167 2.07751 A13 2.12462 -0.00043 -0.00103 -0.00093 -0.00216 2.12246 A14 2.09809 0.00067 -0.00095 0.00075 -0.00010 2.09799 A15 1.55484 0.00132 -0.00278 -0.00001 -0.00264 1.55220 A16 2.01098 -0.00006 0.00060 -0.00121 -0.00065 2.01033 A17 1.90600 -0.00253 0.00172 -0.00382 -0.00219 1.90381 A18 1.54616 0.00079 0.00564 0.00846 0.01405 1.56022 A19 1.20889 0.00277 -0.00219 0.00430 0.00210 1.21099 A20 1.23011 0.00099 0.00588 0.01129 0.01754 1.24764 A21 1.79623 0.00012 -0.01073 -0.01095 -0.02181 1.77441 A22 2.01887 -0.00051 0.00247 -0.00150 0.00063 2.01950 A23 2.13205 -0.00012 -0.00513 -0.00712 -0.01225 2.11980 A24 2.09729 0.00079 0.00157 0.00414 0.00579 2.10307 A25 1.22281 0.00144 -0.00770 -0.01379 -0.02173 1.20109 A26 1.66117 0.00059 0.00322 0.00429 0.00753 1.66870 A27 1.26425 0.00123 0.00174 0.00773 0.00933 1.27358 A28 2.06205 -0.00266 0.00535 -0.00299 0.00253 2.06458 A29 2.10638 0.00023 0.00265 -0.00174 0.00080 2.10718 A30 2.10580 0.00054 -0.00836 -0.00067 -0.00921 2.09659 A31 2.02177 -0.00048 0.00329 -0.00078 0.00236 2.02413 A32 1.10029 0.00238 -0.00422 0.00203 -0.00236 1.09794 D1 1.73339 -0.00012 -0.00028 0.00611 0.00600 1.73939 D2 -1.73451 0.00121 -0.00289 0.01281 0.01031 -1.72420 D3 -2.85972 -0.00162 0.00063 -0.00750 -0.00705 -2.86677 D4 0.53266 -0.00216 -0.00251 -0.02718 -0.02977 0.50289 D5 -0.05910 -0.00049 -0.00129 -0.00238 -0.00354 -0.06264 D6 -2.94991 -0.00103 -0.00443 -0.02206 -0.02626 -2.97617 D7 1.45360 0.00125 0.00079 0.00216 0.00318 1.45678 D8 -1.43720 0.00071 -0.00235 -0.01752 -0.01954 -1.45675 D9 -2.37793 0.00056 0.01149 0.02268 0.03417 -2.34377 D10 1.81838 -0.00027 0.01073 0.01504 0.02603 1.84440 D11 -2.33268 -0.00006 0.01655 0.02248 0.03874 -2.29394 D12 1.89530 -0.00093 0.01110 0.01419 0.02552 1.92082 D13 2.90189 0.00037 0.00362 0.00748 0.01103 2.91292 D14 -0.00800 0.00030 -0.00175 0.01636 0.01458 0.00658 D15 0.00827 -0.00026 0.00064 -0.01296 -0.01224 -0.00397 D16 -2.90162 -0.00033 -0.00473 -0.00408 -0.00869 -2.91031 D17 -0.51565 0.00134 0.00060 0.00212 0.00266 -0.51299 D18 2.97464 0.00075 0.00548 0.00709 0.01254 2.98719 D19 1.44165 -0.00091 0.00055 -0.00267 -0.00219 1.43946 D20 2.86103 0.00120 -0.00500 0.01061 0.00560 2.86663 D21 0.06814 0.00060 -0.00012 0.01558 0.01548 0.08362 D22 -1.46485 -0.00106 -0.00505 0.00581 0.00075 -1.46410 D23 1.71768 -0.00047 -0.00030 -0.00521 -0.00552 1.71216 D24 -1.75638 0.00024 -0.00520 -0.00958 -0.01482 -1.77120 D25 -0.04993 -0.00017 0.00252 -0.00208 0.00037 -0.04956 D26 -2.03649 0.00073 -0.00353 0.00623 0.00291 -2.03359 D27 0.11841 0.00027 -0.00539 0.00442 -0.00095 0.11746 D28 2.14790 0.00014 -0.00254 0.00576 0.00335 2.15124 D29 -2.12379 0.00060 -0.00034 0.00402 0.00374 -2.12006 D30 2.05480 0.00064 -0.00190 0.00783 0.00589 2.06069 D31 0.12736 0.00027 -0.00551 0.00481 -0.00073 0.12663 D32 1.51102 0.00058 0.00408 0.01241 0.01672 1.52773 D33 -1.91157 0.00135 -0.00017 -0.00442 -0.00402 -1.91559 D34 0.09667 -0.00062 -0.00233 -0.00948 -0.01176 0.08491 D35 1.36428 0.00114 0.00129 0.00224 0.00351 1.36779 D36 -2.12303 0.00203 -0.00737 -0.00873 -0.01591 -2.13893 D37 2.22710 -0.00249 0.00062 0.00156 0.00213 2.22923 D38 -2.78848 -0.00073 0.00424 0.01328 0.01741 -2.77107 D39 0.00740 0.00016 -0.00442 0.00231 -0.00201 0.00539 D40 -1.20777 -0.00190 -0.00375 -0.01699 -0.02057 -1.22834 D41 0.05984 -0.00014 -0.00013 -0.00527 -0.00530 0.05454 D42 2.85572 0.00075 -0.00880 -0.01624 -0.02472 2.83100 D43 -0.05622 -0.00013 0.00254 -0.00224 0.00029 -0.05594 D44 1.96578 -0.00123 0.00509 0.00069 0.00544 1.97122 D45 -1.50554 -0.00026 -0.00316 -0.00996 -0.01325 -1.51879 Item Value Threshold Converged? Maximum Force 0.003457 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.065431 0.001800 NO RMS Displacement 0.013903 0.001200 NO Predicted change in Energy=-2.941103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098181 -1.464795 -0.588747 2 1 0 -0.322298 -0.991918 -1.445242 3 1 0 -0.169579 -2.495792 -0.451974 4 6 0 1.174406 -0.947883 0.046285 5 1 0 1.724333 -1.563584 0.733868 6 6 0 1.441618 0.439496 0.047913 7 1 0 2.177555 0.807364 0.738588 8 6 0 0.630915 1.321876 -0.578998 9 1 0 0.063763 1.046218 -1.441649 10 1 0 0.775235 2.377750 -0.445157 11 6 0 -1.614472 -0.374392 0.406218 12 1 0 -1.470102 -1.063379 1.204853 13 1 0 -2.273374 -0.699767 -0.376008 14 6 0 -1.297160 0.935494 0.536958 15 1 0 -1.737074 1.672974 -0.106075 16 1 0 -0.887562 1.299004 1.454233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064894 0.000000 3 H 1.073944 1.808740 0.000000 4 C 1.352304 2.113460 2.109640 0.000000 5 H 2.098438 3.043685 2.421185 1.074373 0.000000 6 C 2.415882 2.718429 3.385522 1.412878 2.136069 7 H 3.353853 3.775685 4.223425 2.136934 2.413882 8 C 2.837153 2.648138 3.902757 2.416230 3.353365 9 H 2.652134 2.074380 3.685069 2.724686 3.781723 10 H 3.904379 3.682310 4.964285 3.385363 4.221966 11 C 2.260998 2.340716 2.706389 2.869892 3.559375 12 H 2.416123 2.888869 2.547203 2.889471 3.267484 13 H 2.500960 2.243950 2.767206 3.482396 4.237885 14 C 2.995927 2.931619 3.744749 3.145871 3.926014 15 H 3.666978 3.301001 4.467135 3.920308 4.812707 16 H 3.575478 3.738288 4.306924 3.358948 3.941489 6 7 8 9 10 6 C 0.000000 7 H 1.074227 0.000000 8 C 1.352350 2.095913 0.000000 9 H 2.117874 3.046080 1.068557 0.000000 10 H 2.108083 2.415340 1.074063 1.808913 0.000000 11 C 3.182842 3.985786 2.981567 2.872144 3.742970 12 H 3.474947 4.125832 3.644975 3.715792 4.427803 13 H 3.908810 4.829549 3.544453 3.105843 4.332425 14 C 2.825966 3.482918 2.261001 2.404008 2.709146 15 H 3.413101 4.097201 2.440143 2.328001 2.631231 16 H 2.853344 3.185718 2.537780 3.058603 2.745227 11 12 13 14 15 11 C 0.000000 12 H 1.064596 0.000000 13 H 1.073266 1.810133 0.000000 14 C 1.354098 2.114589 2.112009 0.000000 15 H 2.114045 3.045889 2.447526 1.072797 0.000000 16 H 2.104041 2.445894 3.043903 1.068318 1.815513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440200 1.433283 0.468082 2 1 0 0.093371 1.065690 1.405410 3 1 0 0.340255 2.492470 0.321487 4 6 0 1.284760 0.712867 -0.304216 5 1 0 1.810948 1.200948 -1.103704 6 6 0 1.297618 -0.699647 -0.274837 7 1 0 1.829271 -1.212370 -1.054851 8 6 0 0.461070 -1.403293 0.521355 9 1 0 0.105766 -1.008206 1.448437 10 1 0 0.391210 -2.470523 0.422612 11 6 0 -1.581680 0.653311 -0.176709 12 1 0 -1.454471 1.285343 -1.023891 13 1 0 -2.030712 1.112246 0.683319 14 6 0 -1.528319 -0.695248 -0.286809 15 1 0 -1.976956 -1.324247 0.457490 16 1 0 -1.350575 -1.148989 -1.237508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4358710 3.5791308 2.3324206 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4477312620 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= 5.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000347 -0.000936 -0.010162 Ang= -1.17 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=4724180. 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) = -231.604025867 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0012 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 0.012282496 -0.008250246 -0.004621550 2 1 -0.000713028 0.000554192 -0.003106077 3 1 0.000069826 -0.000142435 -0.001072086 4 6 0.000527893 -0.001101747 -0.000283726 5 1 -0.000356873 -0.000126653 0.000300803 6 6 0.000492050 -0.000017608 0.000364330 7 1 0.000132806 0.000017039 0.000189165 8 6 0.012963384 0.004152843 -0.004954105 9 1 -0.001587706 -0.000107921 0.000210340 10 1 -0.000174891 0.000197718 -0.000496770 11 6 -0.009628037 0.006872294 0.003121281 12 1 -0.001382595 -0.001024913 0.004450838 13 1 -0.000697015 -0.000098747 0.000550244 14 6 -0.013333384 -0.003003552 0.004567360 15 1 -0.000331199 0.000253393 0.000359778 16 1 0.001736270 0.001826342 0.000420171 ------------------------------------------------------------------- Cartesian Forces: Max 0.013333384 RMS 0.004219552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007750881 RMS 0.001617751 Search for a local minimum. Step number 9 out of a maximum of 100 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 7 8 9 DE= -4.13D-04 DEPred=-2.94D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 4.0363D+00 4.0879D-01 Trust test= 1.40D+00 RLast= 1.36D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00852 0.01333 0.01474 0.02078 0.02183 Eigenvalues --- 0.02245 0.03357 0.03730 0.03810 0.04381 Eigenvalues --- 0.04655 0.04973 0.06467 0.07822 0.08617 Eigenvalues --- 0.09436 0.09916 0.10087 0.11240 0.11850 Eigenvalues --- 0.12055 0.12299 0.13901 0.15641 0.15826 Eigenvalues --- 0.18694 0.27940 0.31819 0.32713 0.33708 Eigenvalues --- 0.36953 0.37175 0.37228 0.37231 0.37233 Eigenvalues --- 0.37281 0.44664 0.49685 0.50468 0.65338 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.07363090D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.82321 -0.82321 Iteration 1 RMS(Cart)= 0.02099485 RMS(Int)= 0.00039375 Iteration 2 RMS(Cart)= 0.00043315 RMS(Int)= 0.00022082 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022082 Iteration 1 RMS(Cart)= 0.00005315 RMS(Int)= 0.00004915 Iteration 2 RMS(Cart)= 0.00002683 RMS(Int)= 0.00005493 Iteration 3 RMS(Cart)= 0.00001362 RMS(Int)= 0.00006149 Iteration 4 RMS(Cart)= 0.00000697 RMS(Int)= 0.00006547 Iteration 5 RMS(Cart)= 0.00000359 RMS(Int)= 0.00006765 Iteration 6 RMS(Cart)= 0.00000187 RMS(Int)= 0.00006880 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00006940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01236 0.00267 0.00176 0.00176 0.00379 2.01615 R2 2.02946 -0.00002 -0.00087 0.00019 -0.00068 2.02878 R3 2.55548 0.00094 0.00253 -0.00175 0.00079 2.55628 R4 4.27267 0.00775 0.00000 0.00000 0.00000 4.27266 R5 4.56581 0.00439 0.03938 0.02520 0.06549 4.63130 R6 4.42331 0.00260 0.00672 0.00744 0.01468 4.43800 R7 5.45917 0.00131 0.04765 0.03287 0.08001 5.53918 R8 2.03027 0.00008 -0.00031 -0.00004 -0.00034 2.02993 R9 2.66995 0.00256 -0.00275 0.00383 0.00121 2.67116 R10 2.02999 0.00022 0.00056 0.00014 0.00069 2.03069 R11 2.55557 0.00206 -0.00045 0.00446 0.00412 2.55970 R12 2.01928 0.00197 -0.00043 0.00216 0.00169 2.02097 R13 2.02969 0.00011 0.00001 0.00018 0.00019 2.02987 R14 4.27267 0.00702 0.00000 0.00000 0.00000 4.27267 R15 4.79571 0.00251 0.00441 -0.01159 -0.00691 4.78880 R16 4.54292 0.00196 -0.00382 -0.01058 -0.01433 4.52859 R17 2.01179 0.00243 0.00427 0.00283 0.00731 2.01911 R18 2.02818 0.00006 0.00065 -0.00044 0.00021 2.02839 R19 2.55887 0.00070 0.00457 0.00111 0.00555 2.56442 R20 2.02729 0.00009 -0.00035 0.00058 0.00024 2.02753 R21 2.01883 0.00186 0.00247 0.00218 0.00455 2.02338 A1 2.01561 -0.00061 0.00053 -0.00284 -0.00242 2.01318 A2 2.12022 0.00043 -0.00424 -0.00101 -0.00527 2.11495 A3 2.10085 0.00042 0.00450 0.00203 0.00678 2.10763 A4 1.47376 0.00093 0.01435 0.01118 0.02605 1.49981 A5 1.67546 0.00099 -0.01995 -0.00943 -0.02943 1.64603 A6 1.26500 0.00252 -0.00317 -0.00348 -0.00689 1.25810 A7 2.08155 -0.00059 0.00582 -0.00469 0.00121 2.08276 A8 2.12516 0.00070 -0.00261 -0.00147 -0.00436 2.12080 A9 2.05465 -0.00012 0.00060 0.00191 0.00248 2.05713 A10 2.05621 -0.00034 0.00284 -0.00148 0.00139 2.05760 A11 2.12562 0.00067 -0.00203 0.00398 0.00181 2.12743 A12 2.07751 -0.00029 -0.00137 0.00091 -0.00046 2.07705 A13 2.12246 -0.00065 -0.00178 -0.00035 -0.00225 2.12021 A14 2.09799 0.00092 -0.00008 0.00311 0.00306 2.10105 A15 1.55220 0.00149 -0.00217 0.00945 0.00731 1.55951 A16 2.01033 -0.00002 -0.00054 -0.00350 -0.00402 2.00632 A17 1.90381 -0.00245 -0.00180 -0.00525 -0.00714 1.89667 A18 1.56022 0.00039 0.01157 -0.00183 0.00975 1.56997 A19 1.21099 0.00252 0.00172 0.00462 0.00631 1.21729 A20 1.24764 0.00063 0.01444 0.00327 0.01815 1.26579 A21 1.77441 0.00053 -0.01796 -0.00135 -0.01963 1.75479 A22 2.01950 -0.00053 0.00052 -0.00130 -0.00132 2.01819 A23 2.11980 0.00037 -0.01008 -0.00360 -0.01377 2.10604 A24 2.10307 0.00035 0.00476 -0.00050 0.00415 2.10723 A25 1.20109 0.00179 -0.01789 -0.01141 -0.02954 1.17155 A26 1.66870 0.00049 0.00620 0.00533 0.01128 1.67997 A27 1.27358 0.00095 0.00768 0.00537 0.01313 1.28671 A28 2.06458 -0.00251 0.00208 -0.00676 -0.00461 2.05997 A29 2.10718 0.00037 0.00066 0.00174 0.00227 2.10944 A30 2.09659 0.00060 -0.00758 -0.00064 -0.00825 2.08834 A31 2.02413 -0.00058 0.00194 -0.00236 -0.00054 2.02359 A32 1.09794 0.00239 -0.00194 0.00526 0.00318 1.10112 D1 1.73939 -0.00022 0.00494 0.00542 0.01039 1.74978 D2 -1.72420 0.00069 0.00848 -0.00030 0.00866 -1.71554 D3 -2.86677 -0.00121 -0.00580 -0.00699 -0.01298 -2.87974 D4 0.50289 -0.00114 -0.02451 0.01466 -0.00989 0.49300 D5 -0.06264 -0.00044 -0.00291 -0.01389 -0.01662 -0.07926 D6 -2.97617 -0.00037 -0.02162 0.00776 -0.01353 -2.98970 D7 1.45678 0.00124 0.00262 -0.00623 -0.00317 1.45361 D8 -1.45675 0.00131 -0.01609 0.01542 -0.00008 -1.45683 D9 -2.34377 0.00019 0.02813 0.01993 0.04773 -2.29604 D10 1.84440 -0.00025 0.02142 0.01667 0.03816 1.88256 D11 -2.29394 -0.00037 0.03189 0.02296 0.05449 -2.23945 D12 1.92082 -0.00064 0.02101 0.02295 0.04414 1.96496 D13 2.91292 0.00009 0.00908 -0.00223 0.00680 2.91972 D14 0.00658 -0.00007 0.01200 -0.01894 -0.00685 -0.00027 D15 -0.00397 0.00022 -0.01008 0.01992 0.00999 0.00602 D16 -2.91031 0.00006 -0.00716 0.00321 -0.00366 -2.91397 D17 -0.51299 0.00124 0.00219 0.01411 0.01624 -0.49675 D18 2.98719 0.00043 0.01033 0.01723 0.02747 3.01466 D19 1.43946 -0.00086 -0.00180 0.01394 0.01198 1.45144 D20 2.86663 0.00108 0.00461 -0.00250 0.00220 2.86883 D21 0.08362 0.00027 0.01275 0.00062 0.01343 0.09705 D22 -1.46410 -0.00102 0.00062 -0.00266 -0.00207 -1.46617 D23 1.71216 -0.00036 -0.00455 -0.00091 -0.00554 1.70662 D24 -1.77120 0.00061 -0.01220 -0.00264 -0.01486 -1.78606 D25 -0.04956 -0.00024 0.00031 -0.00905 -0.00878 -0.05834 D26 -2.03359 0.00108 0.00239 0.01868 0.02124 -2.01235 D27 0.11746 0.00047 -0.00078 0.02102 0.02026 0.13772 D28 2.15124 0.00021 0.00276 0.01574 0.01850 2.16974 D29 -2.12006 0.00076 0.00307 0.02304 0.02637 -2.09369 D30 2.06069 0.00058 0.00485 0.02316 0.02795 2.08864 D31 0.12663 0.00049 -0.00060 0.02256 0.02201 0.14864 D32 1.52773 0.00007 0.01376 0.00156 0.01531 1.54304 D33 -1.91559 0.00082 -0.00331 -0.01792 -0.02051 -1.93611 D34 0.08491 -0.00051 -0.00968 -0.01709 -0.02663 0.05828 D35 1.36779 0.00086 0.00289 -0.00781 -0.00481 1.36298 D36 -2.13893 0.00199 -0.01310 -0.01232 -0.02505 -2.16398 D37 2.22923 -0.00218 0.00176 0.00046 0.00186 2.23109 D38 -2.77107 -0.00081 0.01433 0.00974 0.02367 -2.74739 D39 0.00539 0.00032 -0.00166 0.00523 0.00343 0.00882 D40 -1.22834 -0.00155 -0.01694 -0.02011 -0.03694 -1.26528 D41 0.05454 -0.00018 -0.00436 -0.01083 -0.01512 0.03942 D42 2.83100 0.00095 -0.02035 -0.01534 -0.03536 2.79564 D43 -0.05594 -0.00023 0.00024 -0.01006 -0.00987 -0.06580 D44 1.97122 -0.00127 0.00448 -0.00903 -0.00494 1.96628 D45 -1.51879 -0.00001 -0.01091 -0.01252 -0.02354 -1.54234 Item Value Threshold Converged? Maximum Force 0.002424 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.081076 0.001800 NO RMS Displacement 0.021096 0.001200 NO Predicted change in Energy=-2.573277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099331 -1.460903 -0.604410 2 1 0 -0.315062 -0.968062 -1.455092 3 1 0 -0.171020 -2.494101 -0.494877 4 6 0 1.172343 -0.953998 0.044860 5 1 0 1.713736 -1.576671 0.732654 6 6 0 1.439032 0.434054 0.059757 7 1 0 2.174166 0.797279 0.754305 8 6 0 0.637196 1.323674 -0.573010 9 1 0 0.071460 1.048845 -1.437957 10 1 0 0.794130 2.379252 -0.450740 11 6 0 -1.602801 -0.380239 0.418830 12 1 0 -1.451530 -1.039561 1.245892 13 1 0 -2.277367 -0.732215 -0.338280 14 6 0 -1.303356 0.939330 0.521824 15 1 0 -1.761943 1.660068 -0.127326 16 1 0 -0.903931 1.321912 1.438635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066900 0.000000 3 H 1.073585 1.808744 0.000000 4 C 1.352723 2.112446 2.113731 0.000000 5 H 2.099392 3.045104 2.429159 1.074192 0.000000 6 C 2.413872 2.708790 3.387325 1.413518 2.138052 7 H 3.354166 3.767509 4.230075 2.138675 2.418285 8 C 2.836222 2.633803 3.903168 2.419904 3.357930 9 H 2.644695 2.053681 3.674324 2.724348 3.781793 10 H 3.905528 3.666543 4.968201 3.391050 4.230298 11 C 2.260997 2.348486 2.711691 2.858405 3.539682 12 H 2.450778 2.931208 2.604932 2.886955 3.251278 13 H 2.500101 2.270139 2.750538 3.478000 4.217689 14 C 2.999509 2.919429 3.755571 3.152979 3.934153 15 H 3.665026 3.280777 4.463547 3.933577 4.826634 16 H 3.595083 3.736897 4.340228 3.381315 3.968926 6 7 8 9 10 6 C 0.000000 7 H 1.074594 0.000000 8 C 1.354532 2.097888 0.000000 9 H 2.119285 3.048060 1.069449 0.000000 10 H 2.111943 2.420594 1.074161 1.807437 0.000000 11 C 3.169345 3.970462 2.984066 2.879772 3.757155 12 H 3.454533 4.094057 3.640887 3.726121 4.428298 13 H 3.915384 4.832105 3.574417 3.146181 4.373553 14 C 2.826571 3.488178 2.261001 2.396426 2.723730 15 H 3.432835 4.124880 2.463263 2.335105 2.674945 16 H 2.859908 3.196596 2.534126 3.049711 2.751567 11 12 13 14 15 11 C 0.000000 12 H 1.068466 0.000000 13 H 1.073378 1.812751 0.000000 14 C 1.357033 2.112401 2.117201 0.000000 15 H 2.118128 3.044680 2.456254 1.072922 0.000000 16 H 2.103744 2.431782 3.043548 1.070724 1.817352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459706 1.424386 0.480624 2 1 0 0.110628 1.041657 1.413328 3 1 0 0.374775 2.487723 0.359443 4 6 0 1.291179 0.702757 -0.305355 5 1 0 1.815333 1.191668 -1.105429 6 6 0 1.284355 -0.710618 -0.286506 7 1 0 1.808491 -1.226349 -1.070123 8 6 0 0.448524 -1.411587 0.516480 9 1 0 0.100523 -1.011750 1.445322 10 1 0 0.380083 -2.479989 0.428980 11 6 0 -1.564789 0.674292 -0.190856 12 1 0 -1.434716 1.272231 -1.066739 13 1 0 -2.021824 1.168582 0.645169 14 6 0 -1.541993 -0.680359 -0.267914 15 1 0 -2.011166 -1.282490 0.486059 16 1 0 -1.384019 -1.154507 -1.214845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4253975 3.5786864 2.3336654 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3009617414 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= 5.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000055 -0.000968 0.005928 Ang= -0.69 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=4724153. 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) = -231.604321174 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0013 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 0.009820458 -0.006292376 -0.005525379 2 1 -0.000213132 -0.000432759 -0.002129313 3 1 0.000059670 -0.000200171 -0.000230771 4 6 0.000070557 0.000829836 0.000400780 5 1 0.000065551 -0.000158174 0.000027926 6 6 0.000933521 0.000232995 -0.000775636 7 1 -0.000071244 -0.000119237 0.000011244 8 6 0.012356616 0.001951629 -0.004955975 9 1 -0.000754137 0.000138292 0.000407802 10 1 -0.000631078 -0.000012073 0.000635223 11 6 -0.010034529 0.006633411 0.005960127 12 1 -0.000666136 -0.000367122 0.001247168 13 1 0.000035115 0.000043089 0.000025379 14 6 -0.012611191 -0.003964388 0.006559455 15 1 0.000443044 0.000091851 -0.000274122 16 1 0.001196915 0.001625198 -0.001383907 ------------------------------------------------------------------- Cartesian Forces: Max 0.012611191 RMS 0.003986647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006871003 RMS 0.001418746 Search for a local minimum. Step number 10 out of a maximum of 100 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 8 9 10 DE= -2.95D-04 DEPred=-2.57D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 4.0363D+00 5.7083D-01 Trust test= 1.15D+00 RLast= 1.90D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00812 0.01306 0.01476 0.02020 0.02140 Eigenvalues --- 0.02350 0.03216 0.03744 0.03885 0.04390 Eigenvalues --- 0.04656 0.05104 0.06479 0.07815 0.08601 Eigenvalues --- 0.09377 0.09873 0.10132 0.11232 0.11813 Eigenvalues --- 0.12028 0.12401 0.13816 0.15712 0.15840 Eigenvalues --- 0.18805 0.27902 0.31865 0.32798 0.33687 Eigenvalues --- 0.36950 0.37175 0.37229 0.37232 0.37241 Eigenvalues --- 0.37320 0.44123 0.49838 0.50709 0.64456 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.59932841D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06294 0.18291 -0.24585 Iteration 1 RMS(Cart)= 0.00810721 RMS(Int)= 0.00010760 Iteration 2 RMS(Cart)= 0.00005865 RMS(Int)= 0.00009627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009627 Iteration 1 RMS(Cart)= 0.00002341 RMS(Int)= 0.00002158 Iteration 2 RMS(Cart)= 0.00001182 RMS(Int)= 0.00002412 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00002700 Iteration 4 RMS(Cart)= 0.00000307 RMS(Int)= 0.00002875 Iteration 5 RMS(Cart)= 0.00000159 RMS(Int)= 0.00002971 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01615 0.00127 0.00076 0.00210 0.00296 2.01911 R2 2.02878 0.00015 -0.00030 0.00037 0.00007 2.02885 R3 2.55628 0.00134 0.00081 0.00129 0.00211 2.55839 R4 4.27266 0.00687 0.00000 0.00000 0.00000 4.27267 R5 4.63130 0.00372 0.01588 0.00878 0.02504 4.65634 R6 4.43800 0.00292 0.00293 0.00589 0.00906 4.44706 R7 5.53918 0.00045 0.01927 0.01283 0.03188 5.57106 R8 2.02993 0.00014 -0.00011 0.00033 0.00021 2.03014 R9 2.67116 0.00081 -0.00074 -0.00034 -0.00102 2.67014 R10 2.03069 -0.00008 0.00021 -0.00017 0.00004 2.03072 R11 2.55970 0.00015 0.00013 -0.00076 -0.00059 2.55911 R12 2.02097 0.00107 -0.00002 0.00112 0.00107 2.02203 R13 2.02987 -0.00003 0.00001 -0.00008 -0.00006 2.02981 R14 4.27267 0.00678 0.00000 0.00000 0.00000 4.27267 R15 4.78880 0.00207 0.00088 -0.01569 -0.01470 4.77410 R16 4.52859 0.00213 -0.00204 -0.01124 -0.01325 4.51534 R17 2.01911 0.00025 0.00174 0.00168 0.00352 2.02263 R18 2.02839 -0.00005 0.00021 -0.00008 0.00012 2.02851 R19 2.56442 -0.00067 0.00171 0.00032 0.00198 2.56640 R20 2.02753 0.00004 -0.00009 0.00020 0.00011 2.02764 R21 2.02338 0.00024 0.00102 0.00125 0.00224 2.02561 A1 2.01318 -0.00032 0.00001 -0.00435 -0.00437 2.00881 A2 2.11495 0.00035 -0.00160 0.00463 0.00300 2.11795 A3 2.10763 0.00017 0.00177 -0.00198 -0.00009 2.10753 A4 1.49981 0.00046 0.00592 0.00383 0.00999 1.50980 A5 1.64603 0.00121 -0.00781 -0.00129 -0.00913 1.63690 A6 1.25810 0.00204 -0.00138 -0.00280 -0.00428 1.25382 A7 2.08276 -0.00048 0.00181 -0.00226 -0.00041 2.08235 A8 2.12080 0.00084 -0.00105 0.00380 0.00263 2.12343 A9 2.05713 -0.00033 0.00033 -0.00112 -0.00079 2.05634 A10 2.05760 -0.00011 0.00093 -0.00070 0.00026 2.05786 A11 2.12743 -0.00003 -0.00049 -0.00126 -0.00181 2.12562 A12 2.07705 0.00011 -0.00044 0.00067 0.00024 2.07729 A13 2.12021 -0.00037 -0.00067 -0.00158 -0.00231 2.11790 A14 2.10105 0.00037 0.00017 0.00215 0.00234 2.10338 A15 1.55951 0.00181 -0.00019 0.01025 0.01009 1.56960 A16 2.00632 0.00028 -0.00041 0.00016 -0.00025 2.00607 A17 1.89667 -0.00242 -0.00099 -0.00491 -0.00594 1.89073 A18 1.56997 -0.00019 0.00407 -0.00760 -0.00354 1.56643 A19 1.21729 0.00237 0.00091 0.00495 0.00585 1.22314 A20 1.26579 0.00026 0.00545 0.00034 0.00599 1.27178 A21 1.75479 0.00020 -0.00660 -0.00096 -0.00770 1.74709 A22 2.01819 -0.00047 0.00007 -0.00094 -0.00111 2.01707 A23 2.10604 0.00061 -0.00388 0.00041 -0.00349 2.10254 A24 2.10723 0.00025 0.00168 -0.00085 0.00081 2.10804 A25 1.17155 0.00174 -0.00720 -0.00396 -0.01125 1.16030 A26 1.67997 0.00042 0.00256 0.00567 0.00814 1.68812 A27 1.28671 0.00054 0.00312 -0.00268 0.00046 1.28717 A28 2.05997 -0.00245 0.00033 -0.00866 -0.00830 2.05167 A29 2.10944 0.00006 0.00034 -0.00094 -0.00065 2.10879 A30 2.08834 0.00099 -0.00278 0.00605 0.00325 2.09160 A31 2.02359 -0.00055 0.00055 -0.00388 -0.00340 2.02019 A32 1.10112 0.00243 -0.00038 0.00706 0.00662 1.10773 D1 1.74978 -0.00044 0.00213 0.00491 0.00704 1.75682 D2 -1.71554 0.00025 0.00308 -0.00115 0.00213 -1.71341 D3 -2.87974 -0.00079 -0.00255 0.00438 0.00173 -2.87801 D4 0.49300 -0.00088 -0.00794 0.00243 -0.00554 0.48747 D5 -0.07926 -0.00015 -0.00192 -0.00235 -0.00419 -0.08345 D6 -2.98970 -0.00023 -0.00731 -0.00429 -0.01146 -3.00116 D7 1.45361 0.00111 0.00058 0.00125 0.00202 1.45563 D8 -1.45683 0.00103 -0.00481 -0.00070 -0.00524 -1.46207 D9 -2.29604 -0.00046 0.01140 0.00095 0.01222 -2.28382 D10 1.88256 -0.00061 0.00880 0.00271 0.01156 1.89412 D11 -2.23945 -0.00077 0.01295 -0.00115 0.01162 -2.22784 D12 1.96496 -0.00099 0.00905 -0.00052 0.00860 1.97355 D13 2.91972 -0.00003 0.00314 -0.00140 0.00172 2.92145 D14 -0.00027 0.00013 0.00315 0.00517 0.00836 0.00809 D15 0.00602 -0.00009 -0.00238 -0.00316 -0.00548 0.00054 D16 -2.91397 0.00007 -0.00237 0.00341 0.00116 -2.91282 D17 -0.49675 0.00072 0.00168 -0.00485 -0.00320 -0.49995 D18 3.01466 -0.00024 0.00481 -0.00722 -0.00243 3.01223 D19 1.45144 -0.00107 0.00022 -0.00439 -0.00424 1.44720 D20 2.86883 0.00091 0.00152 0.00196 0.00351 2.87234 D21 0.09705 -0.00005 0.00465 -0.00040 0.00428 0.10133 D22 -1.46617 -0.00088 0.00005 0.00243 0.00247 -1.46370 D23 1.70662 0.00022 -0.00171 0.00308 0.00134 1.70796 D24 -1.78606 0.00116 -0.00458 0.00575 0.00117 -1.78489 D25 -0.05834 -0.00022 -0.00046 -0.00572 -0.00620 -0.06454 D26 -2.01235 0.00070 0.00205 0.01155 0.01368 -1.99867 D27 0.13772 0.00052 0.00104 0.01289 0.01393 0.15165 D28 2.16974 0.00034 0.00199 0.00938 0.01138 2.18112 D29 -2.09369 0.00034 0.00258 0.00649 0.00919 -2.08450 D30 2.08864 0.00042 0.00321 0.00891 0.01209 2.10073 D31 0.14864 0.00053 0.00121 0.01363 0.01483 0.16347 D32 1.54304 -0.00020 0.00507 0.00299 0.00807 1.55111 D33 -1.93611 0.00108 -0.00228 -0.00150 -0.00346 -1.93956 D34 0.05828 -0.00056 -0.00457 -0.00677 -0.01126 0.04702 D35 1.36298 0.00032 0.00056 -0.00650 -0.00591 1.35707 D36 -2.16398 0.00168 -0.00549 -0.00364 -0.00899 -2.17297 D37 2.23109 -0.00220 0.00064 -0.00186 -0.00134 2.22975 D38 -2.74739 -0.00132 0.00577 -0.00160 0.00401 -2.74338 D39 0.00882 0.00004 -0.00028 0.00127 0.00093 0.00976 D40 -1.26528 -0.00099 -0.00738 -0.00658 -0.01389 -1.27918 D41 0.03942 -0.00011 -0.00225 -0.00632 -0.00854 0.03088 D42 2.79564 0.00125 -0.00830 -0.00346 -0.01162 2.78402 D43 -0.06580 -0.00022 -0.00055 -0.00613 -0.00670 -0.07250 D44 1.96628 -0.00094 0.00103 -0.00041 0.00043 1.96671 D45 -1.54234 0.00046 -0.00474 0.00282 -0.00200 -1.54434 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.028267 0.001800 NO RMS Displacement 0.008102 0.001200 NO Predicted change in Energy=-8.157704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097998 -1.458833 -0.609394 2 1 0 -0.317592 -0.964815 -1.460778 3 1 0 -0.168948 -2.493798 -0.508154 4 6 0 1.170324 -0.953338 0.044420 5 1 0 1.711234 -1.579042 0.730016 6 6 0 1.443050 0.432968 0.061160 7 1 0 2.177848 0.792630 0.757945 8 6 0 0.641487 1.325370 -0.567355 9 1 0 0.074406 1.051455 -1.432410 10 1 0 0.798607 2.380798 -0.444325 11 6 0 -1.601526 -0.383526 0.423778 12 1 0 -1.448646 -1.032788 1.260850 13 1 0 -2.282375 -0.743885 -0.323796 14 6 0 -1.305669 0.938798 0.514899 15 1 0 -1.768007 1.652047 -0.139933 16 1 0 -0.907809 1.334623 1.428144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068468 0.000000 3 H 1.073620 1.807588 0.000000 4 C 1.353840 2.116518 2.114712 0.000000 5 H 2.100238 3.048440 2.430006 1.074305 0.000000 6 C 2.416138 2.714766 3.389486 1.412977 2.137166 7 H 3.356260 3.773402 4.232147 2.138370 2.417300 8 C 2.837065 2.638747 3.904658 2.417943 3.356060 9 H 2.641867 2.054218 3.671823 2.720526 3.778201 10 H 3.906517 3.670450 4.970103 3.390208 4.229929 11 C 2.260997 2.353282 2.715515 2.855127 3.535168 12 H 2.464028 2.948078 2.627080 2.888775 3.250388 13 H 2.501778 2.280770 2.750047 3.478590 4.213896 14 C 2.997157 2.916049 3.757856 3.151519 3.935415 15 H 3.657860 3.270520 4.458767 3.931388 4.827201 16 H 3.600917 3.739204 4.353386 3.386458 3.979474 6 7 8 9 10 6 C 0.000000 7 H 1.074613 0.000000 8 C 1.354221 2.097770 0.000000 9 H 2.118127 3.047804 1.070014 0.000000 10 H 2.113022 2.422816 1.074129 1.807742 0.000000 11 C 3.172948 3.972238 2.988942 2.883288 3.762410 12 H 3.456820 4.091029 3.643061 3.730604 4.428356 13 H 3.925808 4.839900 3.590279 3.163335 4.389832 14 C 2.831466 3.495043 2.261001 2.389416 2.725335 15 H 3.440564 4.136974 2.468819 2.329312 2.685375 16 H 2.864990 3.203779 2.526345 3.037713 2.740890 11 12 13 14 15 11 C 0.000000 12 H 1.070328 0.000000 13 H 1.073443 1.813745 0.000000 14 C 1.358078 2.112827 2.118676 0.000000 15 H 2.118736 3.045082 2.457411 1.072980 0.000000 16 H 2.107613 2.434158 3.046132 1.071908 1.816470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444560 1.427803 0.484013 2 1 0 0.097643 1.042139 1.418108 3 1 0 0.354447 2.491415 0.368811 4 6 0 1.282014 0.714501 -0.305134 5 1 0 1.802132 1.210428 -1.103673 6 6 0 1.294656 -0.698306 -0.287168 7 1 0 1.823918 -1.206569 -1.072243 8 6 0 0.464410 -1.409049 0.512489 9 1 0 0.110832 -1.011909 1.441032 10 1 0 0.406375 -2.478091 0.425701 11 6 0 -1.570597 0.661798 -0.197519 12 1 0 -1.447962 1.249279 -1.083763 13 1 0 -2.038840 1.162004 0.628813 14 6 0 -1.536679 -0.694408 -0.260206 15 1 0 -2.001591 -1.291760 0.500263 16 1 0 -1.377135 -1.180979 -1.201896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4233209 3.5758756 2.3314636 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2148134042 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= 5.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000277 -0.000009 -0.004817 Ang= 0.55 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=4724126. 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) = -231.604423844 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009513100 -0.005410312 -0.005712621 2 1 0.000489097 -0.000543478 -0.001124208 3 1 -0.000035069 -0.000150246 0.000286174 4 6 0.000262955 0.000005260 -0.000665888 5 1 -0.000082082 -0.000226698 -0.000042706 6 6 0.000157964 0.000037805 0.000334885 7 1 0.000068609 -0.000185188 -0.000118725 8 6 0.011265975 0.001950122 -0.006189025 9 1 -0.000290047 0.000412682 0.000562484 10 1 -0.000581156 -0.000042432 0.000746566 11 6 -0.009538121 0.006632897 0.007449473 12 1 -0.000437295 0.000116206 -0.000103484 13 1 0.000360193 0.000114907 -0.000205678 14 6 -0.012347984 -0.003502385 0.007185965 15 1 0.000488029 0.000007722 -0.000460515 16 1 0.000705833 0.000783138 -0.001942696 ------------------------------------------------------------------- Cartesian Forces: Max 0.012347984 RMS 0.003921494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006838096 RMS 0.001352404 Search for a local minimum. Step number 11 out of a maximum of 100 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 8 9 10 11 DE= -1.03D-04 DEPred=-8.16D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 4.0363D+00 2.2756D-01 Trust test= 1.26D+00 RLast= 7.59D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00564 0.01256 0.01478 0.02123 0.02339 Eigenvalues --- 0.02493 0.03301 0.03814 0.03947 0.04393 Eigenvalues --- 0.04646 0.05031 0.05697 0.07685 0.08311 Eigenvalues --- 0.08748 0.09799 0.10224 0.11026 0.11732 Eigenvalues --- 0.12179 0.12458 0.13878 0.15695 0.15863 Eigenvalues --- 0.18973 0.28534 0.31926 0.32772 0.33738 Eigenvalues --- 0.36948 0.37175 0.37227 0.37232 0.37239 Eigenvalues --- 0.37308 0.45590 0.50020 0.52174 0.68266 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.22678095D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.18775 -0.88626 -0.94241 0.64092 Iteration 1 RMS(Cart)= 0.01525485 RMS(Int)= 0.00022202 Iteration 2 RMS(Cart)= 0.00020555 RMS(Int)= 0.00014660 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014660 Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00002716 Iteration 2 RMS(Cart)= 0.00001482 RMS(Int)= 0.00003032 Iteration 3 RMS(Cart)= 0.00000827 RMS(Int)= 0.00003434 Iteration 4 RMS(Cart)= 0.00000463 RMS(Int)= 0.00003707 Iteration 5 RMS(Cart)= 0.00000260 RMS(Int)= 0.00003872 Iteration 6 RMS(Cart)= 0.00000146 RMS(Int)= 0.00003968 Iteration 7 RMS(Cart)= 0.00000082 RMS(Int)= 0.00004022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01911 0.00042 0.00329 -0.00053 0.00253 2.02165 R2 2.02885 0.00018 0.00055 0.00013 0.00068 2.02953 R3 2.55839 0.00012 0.00078 0.00054 0.00130 2.55969 R4 4.27267 0.00684 0.00000 0.00000 0.00001 4.27267 R5 4.65634 0.00343 0.01883 0.01348 0.03197 4.68830 R6 4.44706 0.00310 0.00996 0.01080 0.02044 4.46750 R7 5.57106 -0.00012 0.02489 0.02130 0.04660 5.61766 R8 2.03014 0.00006 0.00039 0.00008 0.00047 2.03061 R9 2.67014 0.00074 0.00129 -0.00213 -0.00083 2.66931 R10 2.03072 -0.00009 -0.00018 0.00012 -0.00006 2.03066 R11 2.55911 0.00071 0.00090 -0.00020 0.00073 2.55983 R12 2.02203 0.00027 0.00211 -0.00123 0.00096 2.02299 R13 2.02981 -0.00004 -0.00002 -0.00019 -0.00021 2.02960 R14 4.27267 0.00636 0.00000 0.00000 -0.00001 4.27267 R15 4.77410 0.00219 -0.02298 -0.00493 -0.02785 4.74625 R16 4.51534 0.00240 -0.01708 -0.00153 -0.01845 4.49690 R17 2.02263 -0.00059 0.00306 -0.00066 0.00217 2.02480 R18 2.02851 -0.00012 -0.00029 0.00016 -0.00014 2.02838 R19 2.56640 -0.00138 0.00046 0.00012 0.00057 2.56697 R20 2.02764 0.00008 0.00047 -0.00011 0.00036 2.02800 R21 2.02561 -0.00088 0.00211 -0.00157 0.00063 2.02624 A1 2.00881 0.00002 -0.00634 0.00221 -0.00418 2.00463 A2 2.11795 0.00021 0.00527 -0.00190 0.00341 2.12135 A3 2.10753 -0.00004 -0.00157 -0.00042 -0.00208 2.10545 A4 1.50980 0.00031 0.00854 0.00095 0.00919 1.51899 A5 1.63690 0.00122 -0.00418 -0.00569 -0.00978 1.62712 A6 1.25382 0.00201 -0.00470 -0.00479 -0.00931 1.24451 A7 2.08235 -0.00042 -0.00465 0.00137 -0.00329 2.07906 A8 2.12343 0.00039 0.00384 -0.00098 0.00299 2.12642 A9 2.05634 0.00000 -0.00065 0.00006 -0.00053 2.05581 A10 2.05786 -0.00023 -0.00148 0.00038 -0.00120 2.05666 A11 2.12562 0.00011 -0.00002 -0.00050 -0.00042 2.12520 A12 2.07729 0.00012 0.00121 0.00045 0.00162 2.07891 A13 2.11790 -0.00028 -0.00204 0.00151 -0.00027 2.11763 A14 2.10338 0.00025 0.00376 -0.00167 0.00213 2.10551 A15 1.56960 0.00152 0.01588 0.00558 0.02151 1.59111 A16 2.00607 0.00033 -0.00109 0.00103 -0.00025 2.00582 A17 1.89073 -0.00221 -0.00781 -0.00120 -0.00934 1.88139 A18 1.56643 -0.00020 -0.01027 -0.00765 -0.01790 1.54853 A19 1.22314 0.00208 0.00750 0.00076 0.00816 1.23130 A20 1.27178 0.00022 0.00134 -0.00309 -0.00201 1.26977 A21 1.74709 0.00022 -0.00108 -0.00577 -0.00693 1.74016 A22 2.01707 -0.00031 -0.00213 -0.00011 -0.00187 2.01520 A23 2.10254 0.00083 -0.00045 0.00139 0.00089 2.10344 A24 2.10804 -0.00010 -0.00149 -0.00108 -0.00258 2.10546 A25 1.16030 0.00186 -0.00834 -0.00599 -0.01427 1.14603 A26 1.68812 0.00033 0.00824 0.00432 0.01257 1.70068 A27 1.28717 0.00035 -0.00148 -0.00486 -0.00625 1.28091 A28 2.05167 -0.00208 -0.01287 -0.00335 -0.01656 2.03511 A29 2.10879 0.00013 -0.00060 -0.00078 -0.00129 2.10751 A30 2.09160 0.00069 0.00728 0.00083 0.00836 2.09996 A31 2.02019 -0.00031 -0.00571 0.00104 -0.00469 2.01550 A32 1.10773 0.00215 0.01033 0.00219 0.01244 1.12018 D1 1.75682 -0.00059 0.00765 -0.00023 0.00735 1.76417 D2 -1.71341 0.00005 -0.00146 -0.00062 -0.00232 -1.71573 D3 -2.87801 -0.00074 0.00266 0.00478 0.00748 -2.87053 D4 0.48747 -0.00058 0.00952 0.00238 0.01192 0.49938 D5 -0.08345 -0.00004 -0.00772 0.00483 -0.00304 -0.08649 D6 -3.00116 0.00012 -0.00086 0.00242 0.00140 -2.99976 D7 1.45563 0.00105 -0.00059 0.00254 0.00178 1.45741 D8 -1.46207 0.00120 0.00627 0.00014 0.00622 -1.45585 D9 -2.28382 -0.00048 0.00701 0.00713 0.01415 -2.26967 D10 1.89412 -0.00042 0.00856 0.00733 0.01560 1.90972 D11 -2.22784 -0.00060 0.00540 0.01284 0.01856 -2.20928 D12 1.97355 -0.00045 0.00716 0.01261 0.01954 1.99309 D13 2.92145 -0.00009 -0.00297 -0.00023 -0.00328 2.91816 D14 0.00809 -0.00013 -0.00148 -0.00196 -0.00353 0.00456 D15 0.00054 0.00012 0.00435 -0.00276 0.00145 0.00199 D16 -2.91282 0.00007 0.00584 -0.00450 0.00120 -2.91161 D17 -0.49995 0.00084 -0.00061 0.00056 -0.00001 -0.49995 D18 3.01223 -0.00021 -0.00265 -0.00244 -0.00516 3.00706 D19 1.44720 -0.00088 -0.00001 0.00314 0.00292 1.45012 D20 2.87234 0.00084 0.00124 -0.00118 0.00011 2.87245 D21 0.10133 -0.00020 -0.00080 -0.00418 -0.00505 0.09628 D22 -1.46370 -0.00087 0.00184 0.00140 0.00303 -1.46066 D23 1.70796 0.00012 0.00346 0.00165 0.00489 1.71285 D24 -1.78489 0.00110 0.00640 0.00394 0.01025 -1.77464 D25 -0.06454 -0.00014 -0.01025 -0.00525 -0.01561 -0.08015 D26 -1.99867 0.00062 0.02079 0.00878 0.02943 -1.96924 D27 0.15165 0.00044 0.02326 0.01235 0.03557 0.18722 D28 2.18112 0.00037 0.01695 0.01045 0.02757 2.20870 D29 -2.08450 0.00053 0.01647 0.01069 0.02702 -2.05747 D30 2.10073 0.00050 0.01901 0.01251 0.03158 2.13231 D31 0.16347 0.00046 0.02472 0.01313 0.03760 0.20107 D32 1.55111 -0.00044 0.00348 -0.00516 -0.00168 1.54943 D33 -1.93956 0.00080 -0.00771 -0.00480 -0.01282 -1.95239 D34 0.04702 -0.00031 -0.01386 -0.00787 -0.02189 0.02513 D35 1.35707 0.00029 -0.01072 -0.01097 -0.02180 1.33527 D36 -2.17297 0.00172 -0.00804 -0.00751 -0.01564 -2.18861 D37 2.22975 -0.00196 -0.00240 -0.00155 -0.00401 2.22574 D38 -2.74338 -0.00136 0.00074 -0.00466 -0.00392 -2.74730 D39 0.00976 0.00007 0.00343 -0.00120 0.00225 0.01200 D40 -1.27918 -0.00069 -0.01445 -0.00094 -0.01554 -1.29471 D41 0.03088 -0.00009 -0.01131 -0.00404 -0.01545 0.01543 D42 2.78402 0.00134 -0.00862 -0.00058 -0.00928 2.77473 D43 -0.07250 -0.00016 -0.01111 -0.00575 -0.01679 -0.08929 D44 1.96671 -0.00097 -0.00446 -0.00182 -0.00643 1.96029 D45 -1.54434 0.00047 -0.00098 0.00108 -0.00003 -1.54436 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.057854 0.001800 NO RMS Displacement 0.015235 0.001200 NO Predicted change in Energy=-6.918563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095148 -1.457321 -0.616644 2 1 0 -0.320989 -0.964665 -1.470231 3 1 0 -0.170110 -2.493489 -0.519558 4 6 0 1.170896 -0.956155 0.036308 5 1 0 1.710614 -1.588401 0.717213 6 6 0 1.446626 0.428923 0.064573 7 1 0 2.183166 0.779775 0.763954 8 6 0 0.645920 1.328241 -0.555952 9 1 0 0.077361 1.062161 -1.423106 10 1 0 0.800400 2.382615 -0.421986 11 6 0 -1.595164 -0.385395 0.434998 12 1 0 -1.438182 -1.019858 1.284041 13 1 0 -2.278341 -0.761835 -0.302353 14 6 0 -1.313429 0.941652 0.504052 15 1 0 -1.779297 1.637177 -0.167442 16 1 0 -0.920237 1.365238 1.407200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069809 0.000000 3 H 1.073980 1.806613 0.000000 4 C 1.354528 2.120249 2.114399 0.000000 5 H 2.099068 3.049815 2.426089 1.074552 0.000000 6 C 2.418360 2.724367 3.390507 1.412539 2.136638 7 H 3.357152 3.782255 4.230789 2.137198 2.415315 8 C 2.840139 2.651083 3.908050 2.417610 3.355789 9 H 2.645465 2.066139 3.676995 2.720167 3.778089 10 H 3.909013 3.682475 4.972706 3.390382 4.230276 11 C 2.261002 2.364101 2.717723 2.852334 3.529169 12 H 2.480943 2.972740 2.651898 2.892782 3.249531 13 H 2.493177 2.288298 2.736868 3.471267 4.199344 14 C 2.999186 2.918351 3.762333 3.161064 3.948599 15 H 3.645716 3.254767 4.447007 3.933259 4.833885 16 H 3.618534 3.750620 4.377769 3.411898 4.015151 6 7 8 9 10 6 C 0.000000 7 H 1.074580 0.000000 8 C 1.354605 2.099069 0.000000 9 H 2.118742 3.049162 1.070520 0.000000 10 H 2.114536 2.426436 1.074019 1.807934 0.000000 11 C 3.170617 3.967570 2.990148 2.888824 3.759657 12 H 3.450824 4.077172 3.639042 3.736351 4.415722 13 H 3.927839 4.839279 3.603336 3.183140 4.402332 14 C 2.841467 3.509976 2.260997 2.379655 2.720697 15 H 3.452578 4.159778 2.475492 2.313983 2.697278 16 H 2.877737 3.222986 2.511609 3.016237 2.709533 11 12 13 14 15 11 C 0.000000 12 H 1.071476 0.000000 13 H 1.073371 1.813585 0.000000 14 C 1.358379 2.114584 2.117359 0.000000 15 H 2.118404 3.046801 2.454079 1.073170 0.000000 16 H 2.113153 2.443792 3.048189 1.072241 1.814230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455954 1.424073 0.487637 2 1 0 0.105537 1.045941 1.425034 3 1 0 0.378588 2.489125 0.373125 4 6 0 1.290748 0.704111 -0.299460 5 1 0 1.816407 1.199507 -1.095027 6 6 0 1.291039 -0.708392 -0.289340 7 1 0 1.818253 -1.215736 -1.076340 8 6 0 0.452253 -1.416011 0.504808 9 1 0 0.100017 -1.020167 1.434996 10 1 0 0.379761 -2.483440 0.410691 11 6 0 -1.560094 0.676451 -0.211463 12 1 0 -1.432772 1.244543 -1.110975 13 1 0 -2.024410 1.199437 0.602798 14 6 0 -1.549970 -0.681453 -0.245949 15 1 0 -2.017755 -1.253617 0.532189 16 1 0 -1.403210 -1.198260 -1.173889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4209547 3.5711493 2.3262395 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0924437630 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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000641 0.000087 0.004685 Ang= 0.54 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=4724126. 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) = -231.604563568 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009191918 -0.005259933 -0.006424503 2 1 0.000700106 -0.000245681 0.000005085 3 1 -0.000027453 0.000024360 0.000483992 4 6 -0.000206815 -0.000344015 -0.000307696 5 1 -0.000051460 -0.000049145 -0.000091417 6 6 -0.000229523 0.000297837 0.000015857 7 1 0.000005108 -0.000017115 -0.000131787 8 6 0.010643270 0.001542297 -0.006573001 9 1 0.000347678 0.000427626 0.000677661 10 1 -0.000264715 -0.000041049 0.000643231 11 6 -0.009839294 0.006380356 0.007897660 12 1 0.000107601 0.000474839 -0.000914682 13 1 0.000346382 0.000052645 -0.000271399 14 6 -0.011334669 -0.002811979 0.007171550 15 1 0.000411043 -0.000190217 -0.000520428 16 1 0.000200823 -0.000240827 -0.001660123 ------------------------------------------------------------------- Cartesian Forces: Max 0.011334669 RMS 0.003838036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006595672 RMS 0.001302808 Search for a local minimum. Step number 12 out of a maximum of 100 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 8 9 10 11 12 DE= -1.40D-04 DEPred=-6.92D-05 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 4.0363D+00 3.9426D-01 Trust test= 2.02D+00 RLast= 1.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00523 0.01209 0.01476 0.02123 0.02292 Eigenvalues --- 0.02410 0.03040 0.03684 0.03917 0.04003 Eigenvalues --- 0.04382 0.04692 0.05379 0.07614 0.08166 Eigenvalues --- 0.08702 0.09778 0.10479 0.11157 0.11718 Eigenvalues --- 0.12209 0.12483 0.14006 0.15633 0.15797 Eigenvalues --- 0.19034 0.28727 0.31896 0.32675 0.33634 Eigenvalues --- 0.36952 0.37176 0.37231 0.37234 0.37237 Eigenvalues --- 0.37272 0.46211 0.49821 0.51881 0.72756 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.22753453D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02533 -1.54387 0.28030 0.48566 -0.24741 Iteration 1 RMS(Cart)= 0.01254700 RMS(Int)= 0.00013041 Iteration 2 RMS(Cart)= 0.00014222 RMS(Int)= 0.00006986 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006986 Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00001317 Iteration 2 RMS(Cart)= 0.00000679 RMS(Int)= 0.00001472 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00001652 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00001765 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02165 -0.00014 0.00069 -0.00076 -0.00003 2.02162 R2 2.02953 0.00003 0.00056 -0.00029 0.00027 2.02980 R3 2.55969 -0.00029 0.00081 -0.00097 -0.00013 2.55956 R4 4.27267 0.00660 0.00001 0.00000 0.00000 4.27267 R5 4.68830 0.00318 0.01602 -0.00085 0.01532 4.70363 R6 4.46750 0.00299 0.01478 -0.00008 0.01479 4.48230 R7 5.61766 -0.00050 0.02651 0.00045 0.02683 5.64450 R8 2.03061 -0.00005 0.00036 -0.00032 0.00004 2.03065 R9 2.66931 0.00064 -0.00143 0.00293 0.00153 2.67084 R10 2.03066 -0.00009 -0.00008 -0.00017 -0.00025 2.03041 R11 2.55983 0.00005 -0.00007 -0.00054 -0.00061 2.55923 R12 2.02299 -0.00040 -0.00010 -0.00136 -0.00146 2.02153 R13 2.02960 0.00000 -0.00022 0.00022 -0.00001 2.02960 R14 4.27267 0.00608 -0.00001 0.00000 0.00000 4.27266 R15 4.74625 0.00252 -0.01796 -0.01189 -0.02966 4.71660 R16 4.49690 0.00265 -0.00978 -0.00674 -0.01641 4.48049 R17 2.02480 -0.00113 -0.00006 -0.00128 -0.00130 2.02350 R18 2.02838 -0.00005 -0.00006 -0.00001 -0.00007 2.02831 R19 2.56697 -0.00171 -0.00039 -0.00146 -0.00188 2.56509 R20 2.02800 0.00002 0.00015 0.00003 0.00018 2.02817 R21 2.02624 -0.00140 -0.00086 -0.00154 -0.00240 2.02384 A1 2.00463 0.00035 -0.00128 0.00212 0.00083 2.00546 A2 2.12135 -0.00001 0.00192 -0.00135 0.00055 2.12190 A3 2.10545 -0.00008 -0.00235 -0.00002 -0.00233 2.10312 A4 1.51899 0.00023 0.00236 0.00031 0.00272 1.52171 A5 1.62712 0.00107 -0.00428 -0.00326 -0.00757 1.61955 A6 1.24451 0.00197 -0.00664 0.00009 -0.00660 1.23790 A7 2.07906 -0.00016 -0.00170 -0.00021 -0.00190 2.07716 A8 2.12642 0.00012 0.00195 -0.00099 0.00088 2.12730 A9 2.05581 0.00002 -0.00055 0.00085 0.00029 2.05610 A10 2.05666 -0.00013 -0.00084 0.00049 -0.00032 2.05635 A11 2.12520 0.00026 -0.00053 0.00060 -0.00002 2.12519 A12 2.07891 -0.00012 0.00124 -0.00132 -0.00003 2.07888 A13 2.11763 -0.00007 0.00093 -0.00023 0.00068 2.11831 A14 2.10551 -0.00002 0.00022 -0.00029 0.00002 2.10553 A15 1.59111 0.00110 0.01443 0.00209 0.01655 1.60766 A16 2.00582 0.00036 0.00067 0.00125 0.00180 2.00762 A17 1.88139 -0.00198 -0.00533 -0.00274 -0.00828 1.87312 A18 1.54853 0.00004 -0.01537 -0.00159 -0.01689 1.53164 A19 1.23130 0.00187 0.00435 0.00309 0.00741 1.23871 A20 1.26977 0.00037 -0.00515 0.00291 -0.00216 1.26761 A21 1.74016 0.00003 -0.00383 -0.00606 -0.01000 1.73016 A22 2.01520 -0.00016 -0.00087 0.00153 0.00062 2.01582 A23 2.10344 0.00070 0.00298 -0.00159 0.00145 2.10489 A24 2.10546 -0.00009 -0.00262 0.00157 -0.00103 2.10443 A25 1.14603 0.00186 -0.00714 0.00040 -0.00682 1.13920 A26 1.70068 0.00038 0.00784 0.00609 0.01388 1.71456 A27 1.28091 0.00025 -0.00747 -0.00148 -0.00890 1.27202 A28 2.03511 -0.00179 -0.01095 -0.00625 -0.01728 2.01783 A29 2.10751 0.00003 -0.00133 -0.00050 -0.00183 2.10567 A30 2.09996 0.00039 0.00657 -0.00116 0.00544 2.10540 A31 2.01550 0.00000 -0.00234 0.00216 -0.00034 2.01516 A32 1.12018 0.00187 0.00799 0.00530 0.01323 1.13341 D1 1.76417 -0.00070 0.00289 -0.00310 -0.00015 1.76402 D2 -1.71573 0.00009 -0.00299 -0.00068 -0.00358 -1.71930 D3 -2.87053 -0.00088 0.00812 -0.00394 0.00415 -2.86639 D4 0.49938 -0.00080 0.01008 -0.00229 0.00780 0.50719 D5 -0.08649 0.00004 0.00214 -0.00100 0.00117 -0.08532 D6 -2.99976 0.00012 0.00410 0.00064 0.00482 -2.99494 D7 1.45741 0.00094 0.00232 -0.00257 -0.00021 1.45720 D8 -1.45585 0.00102 0.00428 -0.00093 0.00344 -1.45241 D9 -2.26967 -0.00039 0.00525 0.00853 0.01377 -2.25591 D10 1.90972 -0.00029 0.00735 0.00845 0.01580 1.92553 D11 -2.20928 -0.00038 0.00961 0.00901 0.01859 -2.19069 D12 1.99309 -0.00030 0.01138 0.00573 0.01706 2.01015 D13 2.91816 -0.00009 -0.00316 -0.00006 -0.00327 2.91489 D14 0.00456 -0.00009 -0.00271 0.00126 -0.00147 0.00309 D15 0.00199 0.00001 -0.00109 0.00170 0.00061 0.00260 D16 -2.91161 0.00001 -0.00065 0.00301 0.00241 -2.90920 D17 -0.49995 0.00078 -0.00156 -0.00049 -0.00206 -0.50201 D18 3.00706 -0.00018 -0.00747 -0.00307 -0.01062 2.99644 D19 1.45012 -0.00088 0.00179 -0.00245 -0.00078 1.44934 D20 2.87245 0.00078 -0.00085 0.00061 -0.00020 2.87225 D21 0.09628 -0.00018 -0.00676 -0.00198 -0.00876 0.08752 D22 -1.46066 -0.00088 0.00250 -0.00136 0.00108 -1.45959 D23 1.71285 -0.00002 0.00427 -0.00107 0.00309 1.71594 D24 -1.77464 0.00082 0.00977 0.00109 0.01086 -1.76378 D25 -0.08015 0.00000 -0.01061 -0.00169 -0.01230 -0.09246 D26 -1.96924 0.00030 0.01874 0.00363 0.02242 -1.94682 D27 0.18722 0.00020 0.02418 0.00356 0.02773 0.21496 D28 2.20870 0.00034 0.01879 0.00397 0.02297 2.23166 D29 -2.05747 0.00045 0.01758 0.00396 0.02158 -2.03589 D30 2.13231 0.00053 0.02091 0.00609 0.02712 2.15943 D31 0.20107 0.00020 0.02543 0.00347 0.02874 0.22981 D32 1.54943 -0.00040 -0.00541 -0.00069 -0.00605 1.54338 D33 -1.95239 0.00092 -0.00746 0.00408 -0.00323 -1.95561 D34 0.02513 -0.00007 -0.01317 -0.00324 -0.01641 0.00872 D35 1.33527 0.00043 -0.01727 -0.00141 -0.01871 1.31656 D36 -2.18861 0.00172 -0.00934 0.00058 -0.00867 -2.19728 D37 2.22574 -0.00190 -0.00333 -0.00816 -0.01155 2.21419 D38 -2.74730 -0.00140 -0.00743 -0.00634 -0.01385 -2.76115 D39 0.01200 -0.00011 0.00050 -0.00435 -0.00381 0.00819 D40 -1.29471 -0.00051 -0.00502 -0.00321 -0.00821 -1.30292 D41 0.01543 -0.00001 -0.00912 -0.00138 -0.01051 0.00492 D42 2.77473 0.00128 -0.00118 0.00060 -0.00047 2.77427 D43 -0.08929 0.00000 -0.01132 -0.00156 -0.01278 -0.10206 D44 1.96029 -0.00076 -0.00429 0.00051 -0.00395 1.95633 D45 -1.54436 0.00047 0.00334 0.00188 0.00519 -1.53917 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.047696 0.001800 NO RMS Displacement 0.012527 0.001200 NO Predicted change in Energy=-4.323211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091625 -1.454656 -0.621686 2 1 0 -0.323150 -0.960677 -1.475154 3 1 0 -0.175391 -2.490512 -0.524495 4 6 0 1.170490 -0.958776 0.030019 5 1 0 1.708578 -1.596195 0.707412 6 6 0 1.449460 0.426302 0.065899 7 1 0 2.187075 0.771252 0.766878 8 6 0 0.649491 1.330789 -0.547323 9 1 0 0.079982 1.072467 -1.415244 10 1 0 0.800457 2.383856 -0.399775 11 6 0 -1.591952 -0.387046 0.445038 12 1 0 -1.426143 -1.009721 1.300240 13 1 0 -2.274732 -0.777423 -0.285350 14 6 0 -1.319127 0.941722 0.494442 15 1 0 -1.785192 1.621824 -0.192682 16 1 0 -0.927087 1.385458 1.386846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069794 0.000000 3 H 1.074123 1.807202 0.000000 4 C 1.354462 2.120497 2.113077 0.000000 5 H 2.097874 3.048835 2.422135 1.074572 0.000000 6 C 2.419606 2.727764 3.390650 1.413348 2.137563 7 H 3.357631 3.785170 4.229420 2.137616 2.416051 8 C 2.841733 2.656636 3.909385 2.418030 3.356078 9 H 2.648815 2.073590 3.681503 2.721018 3.778856 10 H 3.909713 3.688472 4.972654 3.390403 4.229817 11 C 2.261000 2.371929 2.714996 2.851350 3.524824 12 H 2.489053 2.986940 2.662100 2.891117 3.243744 13 H 2.484232 2.293009 2.720128 3.464376 4.186016 14 C 2.996429 2.913828 3.758535 3.166349 3.956435 15 H 3.629217 3.232895 4.428641 3.930031 4.834485 16 H 3.624668 3.749684 4.386503 3.425819 4.037155 6 7 8 9 10 6 C 0.000000 7 H 1.074448 0.000000 8 C 1.354285 2.098658 0.000000 9 H 2.118203 3.048315 1.069747 0.000000 10 H 2.114255 2.425753 1.074016 1.808315 0.000000 11 C 3.171035 3.965637 2.993293 2.895892 3.757023 12 H 3.443088 4.063457 3.633143 3.738686 4.400472 13 H 3.929623 4.838729 3.614453 3.200537 4.411753 14 C 2.848575 3.520899 2.260996 2.370971 2.715144 15 H 3.458195 4.174102 2.477530 2.296808 2.703546 16 H 2.883203 3.234132 2.495916 2.993971 2.678286 11 12 13 14 15 11 C 0.000000 12 H 1.070788 0.000000 13 H 1.073336 1.813329 0.000000 14 C 1.357386 2.113975 2.115825 0.000000 15 H 2.116503 3.046762 2.450433 1.073263 0.000000 16 H 2.114431 2.448150 3.048022 1.070972 1.813041 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452571 1.422811 0.491485 2 1 0 0.103083 1.044274 1.429050 3 1 0 0.373305 2.487738 0.375783 4 6 0 1.291827 0.706550 -0.294127 5 1 0 1.817561 1.206479 -1.086830 6 6 0 1.294147 -0.706790 -0.290205 7 1 0 1.823453 -1.209550 -1.078561 8 6 0 0.453812 -1.418915 0.497705 9 1 0 0.099102 -1.029312 1.428699 10 1 0 0.376022 -2.484888 0.392062 11 6 0 -1.558483 0.676495 -0.223216 12 1 0 -1.425809 1.229981 -1.130210 13 1 0 -2.021184 1.213854 0.582516 14 6 0 -1.553776 -0.680831 -0.235049 15 1 0 -2.016249 -1.236454 0.558233 16 1 0 -1.409872 -1.218035 -1.150301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4222490 3.5693205 2.3233601 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0785476589 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= 5.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000254 -0.000157 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=4724156. 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) = -231.604630665 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009712255 -0.005726477 -0.006405549 2 1 0.000311928 -0.000002250 0.000240851 3 1 -0.000046842 0.000073729 0.000234872 4 6 -0.000360635 -0.000041815 -0.000144398 5 1 0.000047401 0.000107839 -0.000009084 6 6 -0.000498332 -0.000030890 -0.000025588 7 1 0.000029341 -0.000029506 0.000002303 8 6 0.010970622 0.001638889 -0.006309806 9 1 0.000328501 0.000310174 0.000105349 10 1 -0.000006770 -0.000054304 0.000226291 11 6 -0.009925837 0.006328570 0.007074890 12 1 0.000311843 0.000114247 -0.000533158 13 1 0.000227019 -0.000002075 -0.000142713 14 6 -0.011406451 -0.002263073 0.006516879 15 1 0.000242179 -0.000134567 -0.000270901 16 1 0.000063777 -0.000288492 -0.000560240 ------------------------------------------------------------------- Cartesian Forces: Max 0.011406451 RMS 0.003816780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006704045 RMS 0.001297645 Search for a local minimum. Step number 13 out of a maximum of 100 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 8 9 10 11 12 13 DE= -6.71D-05 DEPred=-4.32D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 4.0363D+00 3.1558D-01 Trust test= 1.55D+00 RLast= 1.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00465 0.01160 0.01475 0.02040 0.02125 Eigenvalues --- 0.02388 0.02933 0.03565 0.03828 0.04000 Eigenvalues --- 0.04434 0.04674 0.05395 0.07659 0.08294 Eigenvalues --- 0.08685 0.09769 0.10400 0.11226 0.11753 Eigenvalues --- 0.12204 0.12346 0.13926 0.15634 0.15861 Eigenvalues --- 0.19116 0.28215 0.31930 0.32520 0.33552 Eigenvalues --- 0.36953 0.37176 0.37230 0.37235 0.37248 Eigenvalues --- 0.37276 0.45024 0.49615 0.51858 0.67039 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.02694313D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46720 -0.54158 -0.10731 0.18355 -0.00186 Iteration 1 RMS(Cart)= 0.00491306 RMS(Int)= 0.00002338 Iteration 2 RMS(Cart)= 0.00002244 RMS(Int)= 0.00001540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001540 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02162 0.00013 -0.00073 0.00023 -0.00049 2.02113 R2 2.02980 -0.00004 0.00006 -0.00013 -0.00006 2.02973 R3 2.55956 -0.00027 -0.00054 -0.00049 -0.00103 2.55854 R4 4.27267 0.00670 0.00000 0.00000 0.00000 4.27267 R5 4.70363 0.00309 0.00035 0.00045 0.00079 4.70442 R6 4.48230 0.00277 0.00377 0.00169 0.00543 4.48773 R7 5.64450 -0.00052 0.00343 0.00261 0.00603 5.65053 R8 2.03065 -0.00005 -0.00006 -0.00002 -0.00007 2.03057 R9 2.67084 0.00031 0.00096 -0.00183 -0.00088 2.66996 R10 2.03041 0.00001 -0.00012 0.00015 0.00003 2.03044 R11 2.55923 0.00005 -0.00022 -0.00065 -0.00089 2.55834 R12 2.02153 -0.00002 -0.00094 0.00014 -0.00079 2.02074 R13 2.02960 -0.00002 0.00002 -0.00009 -0.00006 2.02953 R14 4.27266 0.00611 0.00000 0.00000 0.00001 4.27267 R15 4.71660 0.00303 -0.00913 -0.00105 -0.01017 4.70643 R16 4.48049 0.00289 -0.00392 0.00176 -0.00216 4.47833 R17 2.02350 -0.00056 -0.00139 0.00068 -0.00072 2.02278 R18 2.02831 -0.00005 -0.00004 -0.00013 -0.00017 2.02814 R19 2.56509 -0.00121 -0.00127 0.00014 -0.00111 2.56398 R20 2.02817 -0.00002 0.00004 -0.00009 -0.00006 2.02812 R21 2.02384 -0.00080 -0.00156 0.00031 -0.00126 2.02259 A1 2.00546 0.00024 0.00149 0.00018 0.00169 2.00715 A2 2.12190 -0.00004 -0.00055 -0.00002 -0.00056 2.12134 A3 2.10312 0.00009 -0.00090 0.00062 -0.00031 2.10281 A4 1.52171 0.00029 -0.00118 0.00008 -0.00111 1.52060 A5 1.61955 0.00101 -0.00121 -0.00334 -0.00455 1.61500 A6 1.23790 0.00210 -0.00163 -0.00076 -0.00239 1.23551 A7 2.07716 0.00002 -0.00057 0.00143 0.00086 2.07802 A8 2.12730 0.00015 -0.00030 -0.00023 -0.00052 2.12678 A9 2.05610 -0.00017 0.00032 -0.00092 -0.00060 2.05550 A10 2.05635 -0.00027 -0.00010 -0.00059 -0.00069 2.05566 A11 2.12519 0.00049 0.00035 0.00038 0.00073 2.12591 A12 2.07888 -0.00019 -0.00018 0.00018 0.00001 2.07889 A13 2.11831 0.00002 0.00075 0.00136 0.00211 2.12042 A14 2.10553 -0.00003 -0.00057 -0.00104 -0.00161 2.10391 A15 1.60766 0.00091 0.00431 -0.00016 0.00414 1.61180 A16 2.00762 0.00024 0.00089 -0.00026 0.00063 2.00825 A17 1.87312 -0.00185 -0.00211 0.00075 -0.00135 1.87177 A18 1.53164 0.00025 -0.00590 -0.00104 -0.00692 1.52472 A19 1.23871 0.00176 0.00180 -0.00079 0.00102 1.23973 A20 1.26761 0.00048 -0.00191 -0.00120 -0.00313 1.26448 A21 1.73016 0.00014 -0.00280 -0.00164 -0.00439 1.72577 A22 2.01582 -0.00022 0.00063 -0.00008 0.00055 2.01637 A23 2.10489 0.00063 0.00122 0.00076 0.00199 2.10688 A24 2.10443 0.00004 -0.00043 0.00021 -0.00024 2.10419 A25 1.13920 0.00194 -0.00014 -0.00020 -0.00035 1.13886 A26 1.71456 0.00022 0.00409 0.00111 0.00520 1.71977 A27 1.27202 0.00037 -0.00375 -0.00178 -0.00552 1.26650 A28 2.01783 -0.00160 -0.00534 -0.00109 -0.00642 2.01141 A29 2.10567 0.00015 -0.00064 0.00014 -0.00051 2.10517 A30 2.10540 0.00027 0.00131 0.00013 0.00143 2.10683 A31 2.01516 -0.00003 0.00081 0.00030 0.00108 2.01624 A32 1.13341 0.00167 0.00406 0.00047 0.00455 1.13796 D1 1.76402 -0.00067 -0.00188 -0.00051 -0.00237 1.76165 D2 -1.71930 0.00028 -0.00187 0.00204 0.00016 -1.71914 D3 -2.86639 -0.00103 0.00104 -0.00135 -0.00028 -2.86667 D4 0.50719 -0.00105 0.00375 -0.00263 0.00113 0.50832 D5 -0.08532 0.00000 0.00150 0.00125 0.00276 -0.08256 D6 -2.99494 -0.00002 0.00421 -0.00003 0.00418 -2.99076 D7 1.45720 0.00093 -0.00060 -0.00059 -0.00122 1.45599 D8 -1.45241 0.00091 0.00210 -0.00187 0.00020 -1.45221 D9 -2.25591 -0.00029 0.00325 0.00277 0.00606 -2.24984 D10 1.92553 -0.00037 0.00419 0.00206 0.00626 1.93179 D11 -2.19069 -0.00039 0.00529 0.00401 0.00932 -2.18137 D12 2.01015 -0.00040 0.00504 0.00335 0.00839 2.01854 D13 2.91489 0.00002 -0.00159 0.00023 -0.00135 2.91354 D14 0.00309 -0.00009 -0.00196 0.00036 -0.00160 0.00149 D15 0.00260 -0.00002 0.00119 -0.00134 -0.00014 0.00246 D16 -2.90920 -0.00013 0.00082 -0.00121 -0.00039 -2.90959 D17 -0.50201 0.00088 -0.00035 0.00024 -0.00011 -0.50213 D18 2.99644 0.00009 -0.00408 0.00009 -0.00399 2.99246 D19 1.44934 -0.00073 0.00021 0.00142 0.00165 1.45099 D20 2.87225 0.00078 -0.00074 0.00047 -0.00028 2.87197 D21 0.08752 -0.00002 -0.00447 0.00032 -0.00415 0.08337 D22 -1.45959 -0.00084 -0.00018 0.00165 0.00149 -1.45810 D23 1.71594 -0.00011 0.00083 -0.00061 0.00023 1.71617 D24 -1.76378 0.00059 0.00407 -0.00064 0.00345 -1.76033 D25 -0.09246 0.00004 -0.00348 -0.00157 -0.00503 -0.09748 D26 -1.94682 0.00019 0.00584 0.00205 0.00790 -1.93892 D27 0.21496 0.00011 0.00782 0.00365 0.01148 0.22644 D28 2.23166 0.00024 0.00665 0.00311 0.00976 2.24142 D29 -2.03589 0.00055 0.00645 0.00335 0.00979 -2.02610 D30 2.15943 0.00046 0.00818 0.00350 0.01171 2.17114 D31 0.22981 0.00011 0.00797 0.00370 0.01167 0.24148 D32 1.54338 -0.00033 -0.00414 -0.00279 -0.00693 1.53645 D33 -1.95561 0.00100 0.00004 -0.00013 -0.00011 -1.95573 D34 0.00872 0.00007 -0.00404 -0.00184 -0.00588 0.00283 D35 1.31656 0.00063 -0.00606 -0.00327 -0.00931 1.30725 D36 -2.19728 0.00183 -0.00130 -0.00141 -0.00272 -2.20000 D37 2.21419 -0.00191 -0.00485 -0.00226 -0.00710 2.20709 D38 -2.76115 -0.00136 -0.00686 -0.00369 -0.01053 -2.77168 D39 0.00819 -0.00015 -0.00211 -0.00183 -0.00393 0.00426 D40 -1.30292 -0.00056 -0.00022 0.00048 0.00025 -1.30267 D41 0.00492 0.00000 -0.00224 -0.00095 -0.00318 0.00174 D42 2.77427 0.00120 0.00252 0.00091 0.00342 2.77768 D43 -0.10206 0.00004 -0.00352 -0.00160 -0.00511 -0.10717 D44 1.95633 -0.00090 -0.00146 -0.00090 -0.00231 1.95402 D45 -1.53917 0.00028 0.00275 0.00084 0.00364 -1.53553 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.018526 0.001800 NO RMS Displacement 0.004913 0.001200 NO Predicted change in Energy=-1.051309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090148 -1.453248 -0.624106 2 1 0 -0.323545 -0.957270 -1.476611 3 1 0 -0.179436 -2.488314 -0.525962 4 6 0 1.169174 -0.959749 0.028012 5 1 0 1.706943 -1.597962 0.704850 6 6 0 1.448331 0.424746 0.066558 7 1 0 2.185545 0.767607 0.769008 8 6 0 0.650100 1.330883 -0.545456 9 1 0 0.080850 1.077095 -1.414367 10 1 0 0.800802 2.383048 -0.391583 11 6 0 -1.589952 -0.387377 0.449818 12 1 0 -1.418136 -1.007069 1.305523 13 1 0 -2.270503 -0.783831 -0.279241 14 6 0 -1.321045 0.941852 0.491541 15 1 0 -1.785995 1.615630 -0.202485 16 1 0 -0.928899 1.392622 1.379566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069534 0.000000 3 H 1.074089 1.807926 0.000000 4 C 1.353919 2.119460 2.112379 0.000000 5 H 2.097878 3.048302 2.421994 1.074533 0.000000 6 C 2.418375 2.725965 3.389192 1.412884 2.136737 7 H 3.356136 3.783324 4.227422 2.136783 2.414351 8 C 2.840972 2.655312 3.908296 2.417706 3.355342 9 H 2.650894 2.075103 3.683633 2.722800 3.780370 10 H 3.908486 3.687705 4.970824 3.389108 4.227494 11 C 2.261002 2.374804 2.712127 2.849264 3.521374 12 H 2.489471 2.990131 2.661353 2.885905 3.236678 13 H 2.477847 2.292253 2.709002 3.457851 4.177478 14 C 2.995436 2.911236 3.755612 3.167355 3.957887 15 H 3.621559 3.222106 4.419052 3.926670 4.832293 16 H 3.626587 3.747825 4.387983 3.429616 4.043081 6 7 8 9 10 6 C 0.000000 7 H 1.074465 0.000000 8 C 1.353816 2.098258 0.000000 9 H 2.118656 3.048385 1.069327 0.000000 10 H 2.112850 2.423662 1.073983 1.808295 0.000000 11 C 3.168216 3.961092 2.993463 2.900249 3.754852 12 H 3.435369 4.052633 3.629014 3.740121 4.392806 13 H 3.925552 4.833441 3.615634 3.206310 4.413010 14 C 2.849114 3.521863 2.261000 2.369829 2.712782 15 H 3.457087 4.175653 2.476544 2.289932 2.704848 16 H 2.883053 3.234685 2.490534 2.987510 2.666417 11 12 13 14 15 11 C 0.000000 12 H 1.070407 0.000000 13 H 1.073244 1.813241 0.000000 14 C 1.356798 2.114305 2.115079 0.000000 15 H 2.115649 3.047615 2.449093 1.073233 0.000000 16 H 2.114195 2.450174 3.047702 1.070308 1.813073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454575 1.420765 0.493786 2 1 0 0.105210 1.040831 1.430534 3 1 0 0.374554 2.485539 0.377505 4 6 0 1.292663 0.705052 -0.292636 5 1 0 1.819005 1.204708 -1.085056 6 6 0 1.292055 -0.707831 -0.291228 7 1 0 1.819832 -1.209640 -1.081237 8 6 0 0.451791 -1.420205 0.495727 9 1 0 0.097760 -1.034257 1.428018 10 1 0 0.370713 -2.485279 0.384007 11 6 0 -1.555745 0.679111 -0.227802 12 1 0 -1.417184 1.228093 -1.136201 13 1 0 -2.013994 1.222951 0.576000 14 6 0 -1.556268 -0.677683 -0.231239 15 1 0 -2.016063 -1.226130 0.568526 16 1 0 -1.414263 -1.222072 -1.141753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4241891 3.5718458 2.3249737 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1488489072 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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000038 0.000913 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.604644905 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009767983 -0.006178407 -0.006282613 2 1 0.000051771 0.000022929 0.000152686 3 1 -0.000001192 0.000019999 -0.000012669 4 6 -0.000186718 -0.000306550 0.000023410 5 1 -0.000019924 0.000017350 0.000015205 6 6 -0.000044441 0.000265550 -0.000083405 7 1 -0.000013279 0.000042465 0.000015559 8 6 0.011274630 0.002123083 -0.005980263 9 1 0.000245184 0.000130445 -0.000119394 10 1 0.000017417 0.000027507 -0.000009587 11 6 -0.009944732 0.006246717 0.006451258 12 1 0.000218434 0.000098322 -0.000212925 13 1 0.000000790 -0.000013075 -0.000005921 14 6 -0.011460021 -0.002323050 0.006203092 15 1 0.000053893 -0.000058967 -0.000070172 16 1 0.000040202 -0.000114318 -0.000084262 ------------------------------------------------------------------- Cartesian Forces: Max 0.011460021 RMS 0.003806951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006869364 RMS 0.001328679 Search for a local minimum. Step number 14 out of a maximum of 100 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 8 9 10 11 12 13 14 DE= -1.42D-05 DEPred=-1.05D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 4.0363D+00 1.2980D-01 Trust test= 1.35D+00 RLast= 4.33D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00457 0.01089 0.01475 0.02044 0.02151 Eigenvalues --- 0.02395 0.02922 0.03366 0.03823 0.04065 Eigenvalues --- 0.04398 0.04652 0.05420 0.07696 0.08282 Eigenvalues --- 0.08708 0.09295 0.09804 0.11095 0.11742 Eigenvalues --- 0.12065 0.12615 0.13862 0.15662 0.15854 Eigenvalues --- 0.19002 0.28648 0.32007 0.32578 0.33537 Eigenvalues --- 0.36945 0.37179 0.37224 0.37237 0.37245 Eigenvalues --- 0.37291 0.44676 0.49680 0.51934 0.61916 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.41769376D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15068 0.00871 -0.33334 0.21140 -0.03745 Iteration 1 RMS(Cart)= 0.00142863 RMS(Int)= 0.00002143 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00002137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002137 Iteration 1 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000600 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02113 0.00041 -0.00041 -0.00009 -0.00049 2.02064 R2 2.02973 -0.00002 -0.00008 0.00000 -0.00008 2.02966 R3 2.55854 0.00018 -0.00032 -0.00017 -0.00050 2.55804 R4 4.27267 0.00687 0.00000 0.00000 0.00000 4.27267 R5 4.70442 0.00317 -0.00206 -0.00037 -0.00247 4.70195 R6 4.48773 0.00267 -0.00004 0.00012 0.00006 4.48779 R7 5.65053 -0.00049 -0.00173 0.00006 -0.00167 5.64886 R8 2.03057 -0.00001 -0.00008 0.00003 -0.00005 2.03052 R9 2.66996 0.00099 0.00022 0.00082 0.00103 2.67099 R10 2.03044 0.00001 -0.00002 0.00007 0.00005 2.03049 R11 2.55834 0.00034 -0.00038 0.00000 -0.00039 2.55796 R12 2.02074 0.00031 -0.00048 0.00003 -0.00045 2.02028 R13 2.02953 0.00003 0.00002 0.00005 0.00008 2.02961 R14 4.27267 0.00634 0.00000 0.00000 0.00001 4.27268 R15 4.70643 0.00320 -0.00197 -0.00101 -0.00303 4.70340 R16 4.47833 0.00293 -0.00023 0.00123 0.00097 4.47929 R17 2.02278 -0.00030 -0.00056 0.00002 -0.00053 2.02225 R18 2.02814 0.00001 -0.00001 0.00000 -0.00001 2.02812 R19 2.56398 -0.00088 -0.00049 -0.00008 -0.00055 2.56342 R20 2.02812 -0.00001 -0.00004 -0.00002 -0.00006 2.02805 R21 2.02259 -0.00033 -0.00060 0.00007 -0.00053 2.02206 A1 2.00715 0.00012 0.00095 -0.00027 0.00069 2.00784 A2 2.12134 -0.00001 -0.00048 0.00003 -0.00045 2.12089 A3 2.10281 0.00018 -0.00006 0.00042 0.00035 2.10316 A4 1.52060 0.00043 -0.00096 0.00087 -0.00010 1.52050 A5 1.61500 0.00104 -0.00053 -0.00151 -0.00205 1.61295 A6 1.23551 0.00221 0.00005 -0.00004 0.00000 1.23551 A7 2.07802 -0.00012 0.00038 -0.00009 0.00029 2.07831 A8 2.12678 0.00024 -0.00036 0.00007 -0.00027 2.12651 A9 2.05550 -0.00011 0.00002 -0.00009 -0.00007 2.05542 A10 2.05566 -0.00019 0.00006 -0.00013 -0.00007 2.05559 A11 2.12591 0.00046 0.00011 0.00034 0.00045 2.12637 A12 2.07889 -0.00026 -0.00028 -0.00024 -0.00053 2.07836 A13 2.12042 -0.00005 0.00039 0.00031 0.00068 2.12109 A14 2.10391 0.00010 -0.00052 0.00005 -0.00049 2.10342 A15 1.61180 0.00094 -0.00010 -0.00015 -0.00026 1.61153 A16 2.00825 0.00014 0.00041 -0.00054 -0.00009 2.00816 A17 1.87177 -0.00190 -0.00012 0.00060 0.00056 1.87232 A18 1.52472 0.00036 -0.00075 0.00006 -0.00071 1.52401 A19 1.23973 0.00184 0.00013 -0.00055 -0.00040 1.23933 A20 1.26448 0.00054 -0.00024 0.00026 0.00001 1.26449 A21 1.72577 0.00028 -0.00134 -0.00035 -0.00164 1.72413 A22 2.01637 -0.00027 0.00046 0.00012 0.00057 2.01695 A23 2.10688 0.00051 0.00024 -0.00026 -0.00003 2.10685 A24 2.10419 0.00015 0.00028 0.00027 0.00053 2.10472 A25 1.13886 0.00199 0.00092 0.00017 0.00110 1.13996 A26 1.71977 0.00024 0.00112 0.00092 0.00206 1.72182 A27 1.26650 0.00049 -0.00115 -0.00015 -0.00131 1.26518 A28 2.01141 -0.00165 -0.00115 -0.00081 -0.00191 2.00950 A29 2.10517 0.00012 -0.00017 0.00005 -0.00011 2.10505 A30 2.10683 0.00033 -0.00025 -0.00010 -0.00038 2.10645 A31 2.01624 -0.00011 0.00080 0.00004 0.00086 2.01710 A32 1.13796 0.00171 0.00088 0.00045 0.00136 1.13932 D1 1.76165 -0.00058 -0.00139 0.00030 -0.00110 1.76056 D2 -1.71914 0.00036 -0.00006 0.00095 0.00087 -1.71827 D3 -2.86667 -0.00106 -0.00062 -0.00111 -0.00172 -2.86838 D4 0.50832 -0.00109 -0.00087 -0.00054 -0.00141 0.50691 D5 -0.08256 -0.00008 0.00097 -0.00057 0.00041 -0.08215 D6 -2.99076 -0.00011 0.00073 0.00000 0.00072 -2.99004 D7 1.45599 0.00103 -0.00045 -0.00044 -0.00090 1.45509 D8 -1.45221 0.00101 -0.00070 0.00013 -0.00059 -1.45280 D9 -2.24984 -0.00025 0.00110 0.00177 0.00290 -2.24694 D10 1.93179 -0.00040 0.00118 0.00128 0.00249 1.93428 D11 -2.18137 -0.00045 0.00157 0.00170 0.00327 -2.17810 D12 2.01854 -0.00053 0.00091 0.00133 0.00226 2.02080 D13 2.91354 0.00000 -0.00009 -0.00073 -0.00079 2.91274 D14 0.00149 -0.00004 0.00045 -0.00050 -0.00003 0.00146 D15 0.00246 -0.00002 -0.00038 -0.00016 -0.00053 0.00193 D16 -2.90959 -0.00007 0.00016 0.00007 0.00023 -2.90936 D17 -0.50213 0.00084 -0.00046 -0.00018 -0.00064 -0.50277 D18 2.99246 0.00014 -0.00149 0.00052 -0.00094 2.99152 D19 1.45099 -0.00084 -0.00054 0.00054 0.00005 1.45103 D20 2.87197 0.00078 0.00004 0.00004 0.00006 2.87204 D21 0.08337 0.00009 -0.00098 0.00074 -0.00023 0.08314 D22 -1.45810 -0.00089 -0.00004 0.00076 0.00076 -1.45734 D23 1.71617 -0.00014 -0.00027 -0.00031 -0.00053 1.71564 D24 -1.76033 0.00052 0.00051 -0.00087 -0.00034 -1.76067 D25 -0.09748 0.00004 -0.00024 -0.00069 -0.00091 -0.09840 D26 -1.93892 0.00022 0.00016 0.00116 0.00131 -1.93761 D27 0.22644 0.00006 0.00048 0.00159 0.00208 0.22852 D28 2.24142 0.00015 0.00076 0.00110 0.00181 2.24324 D29 -2.02610 0.00044 0.00056 0.00146 0.00202 -2.02408 D30 2.17114 0.00039 0.00105 0.00166 0.00270 2.17384 D31 0.24148 0.00006 0.00035 0.00154 0.00194 0.24342 D32 1.53645 -0.00024 -0.00141 -0.00052 -0.00194 1.53451 D33 -1.95573 0.00099 0.00157 -0.00008 0.00146 -1.95426 D34 0.00283 0.00008 -0.00012 -0.00096 -0.00106 0.00177 D35 1.30725 0.00078 -0.00081 -0.00061 -0.00141 1.30583 D36 -2.20000 0.00185 0.00059 -0.00062 -0.00005 -2.20005 D37 2.20709 -0.00191 -0.00226 -0.00148 -0.00371 2.20338 D38 -2.77168 -0.00121 -0.00296 -0.00113 -0.00406 -2.77574 D39 0.00426 -0.00015 -0.00156 -0.00114 -0.00270 0.00156 D40 -1.30267 -0.00071 0.00091 -0.00106 -0.00014 -1.30281 D41 0.00174 -0.00001 0.00021 -0.00071 -0.00049 0.00125 D42 2.77768 0.00106 0.00162 -0.00072 0.00087 2.77855 D43 -0.10717 0.00005 -0.00014 -0.00065 -0.00081 -0.10798 D44 1.95402 -0.00085 0.00016 -0.00016 0.00007 1.95409 D45 -1.53553 0.00020 0.00131 -0.00016 0.00118 -1.53435 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.006802 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-1.896088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089623 -1.453127 -0.624774 2 1 0 -0.323779 -0.955950 -1.476398 3 1 0 -0.181034 -2.487874 -0.526685 4 6 0 1.168254 -0.960217 0.027893 5 1 0 1.705448 -1.598409 0.705165 6 6 0 1.447657 0.424777 0.066655 7 1 0 2.184034 0.767561 0.770057 8 6 0 0.650357 1.331344 -0.545483 9 1 0 0.081806 1.078976 -1.414970 10 1 0 0.801358 2.383302 -0.390221 11 6 0 -1.589580 -0.387653 0.450942 12 1 0 -1.414536 -1.006465 1.306279 13 1 0 -2.270001 -0.785845 -0.277280 14 6 0 -1.321035 0.941411 0.490712 15 1 0 -1.785892 1.613899 -0.204576 16 1 0 -0.928297 1.392934 1.377753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069276 0.000000 3 H 1.074047 1.808071 0.000000 4 C 1.353654 2.118743 2.112314 0.000000 5 H 2.097793 3.047907 2.422275 1.074507 0.000000 6 C 2.418440 2.724960 3.389427 1.413427 2.137155 7 H 3.356123 3.782351 4.227639 2.137248 2.414760 8 C 2.841476 2.654667 3.908706 2.418311 3.355710 9 H 2.652550 2.075861 3.685181 2.724066 3.781479 10 H 3.908935 3.687319 4.971124 3.389477 4.227443 11 C 2.261000 2.374837 2.711214 2.848236 3.519626 12 H 2.488166 2.989247 2.660048 2.882224 3.232033 13 H 2.476659 2.292291 2.706083 3.456173 4.174883 14 C 2.994675 2.909299 3.754290 3.166536 3.956801 15 H 3.619499 3.218607 4.416318 3.925187 4.830736 16 H 3.625788 3.745515 4.387021 3.428552 4.041920 6 7 8 9 10 6 C 0.000000 7 H 1.074489 0.000000 8 C 1.353611 2.097776 0.000000 9 H 2.118664 3.048063 1.069087 0.000000 10 H 2.112406 2.422532 1.074023 1.808074 0.000000 11 C 3.167416 3.959357 2.994182 2.902784 3.755307 12 H 3.431803 4.047766 3.627418 3.740763 4.390766 13 H 3.924904 4.832019 3.617030 3.209812 4.414691 14 C 2.848226 3.520478 2.261003 2.370340 2.712867 15 H 3.455925 4.174507 2.476159 2.288994 2.705606 16 H 2.881226 3.232180 2.488931 2.986332 2.664257 11 12 13 14 15 11 C 0.000000 12 H 1.070127 0.000000 13 H 1.073237 1.813326 0.000000 14 C 1.356505 2.113791 2.115126 0.000000 15 H 2.115290 3.047442 2.449167 1.073200 0.000000 16 H 2.113472 2.449215 3.047357 1.070028 1.813301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452744 1.421088 0.494705 2 1 0 0.103816 1.039315 1.430573 3 1 0 0.370419 2.485695 0.378892 4 6 0 1.291189 0.707120 -0.292466 5 1 0 1.816244 1.207610 -1.085178 6 6 0 1.292283 -0.706306 -0.291564 7 1 0 1.819583 -1.207147 -1.082539 8 6 0 0.453751 -1.420388 0.495338 9 1 0 0.099891 -1.036541 1.428286 10 1 0 0.373956 -2.485427 0.381983 11 6 0 -1.556179 0.677470 -0.228746 12 1 0 -1.415322 1.225304 -1.137155 13 1 0 -2.014641 1.222284 0.574265 14 6 0 -1.555157 -0.679034 -0.230483 15 1 0 -2.013694 -1.226880 0.570371 16 1 0 -1.412040 -1.223907 -1.140203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4228711 3.5739162 2.3257090 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1701783505 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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 -0.000023 -0.000578 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.604647349 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009884740 -0.006262104 -0.006208292 2 1 -0.000059646 0.000042761 -0.000018334 3 1 0.000020849 -0.000008603 -0.000061728 4 6 -0.000011453 0.000024488 0.000031786 5 1 -0.000002429 0.000013465 0.000019527 6 6 0.000003069 -0.000033356 -0.000023027 7 1 0.000001202 -0.000012018 0.000013028 8 6 0.011507212 0.002225695 -0.005923331 9 1 0.000108867 0.000028173 -0.000238903 10 1 -0.000004861 0.000015886 -0.000030803 11 6 -0.009923128 0.006276454 0.006255063 12 1 0.000105593 -0.000007324 -0.000022320 13 1 -0.000027992 -0.000002250 0.000030120 14 6 -0.011682098 -0.002350544 0.006128717 15 1 0.000005249 0.000002461 -0.000003482 16 1 0.000074825 0.000046815 0.000051979 ------------------------------------------------------------------- Cartesian Forces: Max 0.011682098 RMS 0.003831273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006963124 RMS 0.001347447 Search for a local minimum. Step number 15 out of a maximum of 100 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 8 9 10 11 12 13 14 15 DE= -2.44D-06 DEPred=-1.90D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 4.0363D+00 3.8355D-02 Trust test= 1.29D+00 RLast= 1.28D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00440 0.01040 0.01474 0.02011 0.02281 Eigenvalues --- 0.02418 0.02686 0.03078 0.03858 0.03952 Eigenvalues --- 0.04330 0.04691 0.05363 0.07227 0.07870 Eigenvalues --- 0.08369 0.08866 0.10053 0.11355 0.11744 Eigenvalues --- 0.12253 0.12554 0.13956 0.15681 0.15883 Eigenvalues --- 0.19005 0.31002 0.32133 0.33095 0.33961 Eigenvalues --- 0.36956 0.37183 0.37218 0.37236 0.37249 Eigenvalues --- 0.37292 0.45706 0.49722 0.52023 0.63822 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.86908267D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38121 -0.28155 -0.21150 0.15656 -0.04472 Iteration 1 RMS(Cart)= 0.00077550 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02064 0.00059 -0.00012 0.00020 0.00008 2.02072 R2 2.02966 0.00000 -0.00004 0.00000 -0.00003 2.02962 R3 2.55804 0.00032 -0.00022 0.00002 -0.00021 2.55783 R4 4.27267 0.00696 0.00000 0.00000 0.00000 4.27267 R5 4.70195 0.00323 -0.00115 -0.00045 -0.00160 4.70035 R6 4.48779 0.00264 -0.00017 -0.00025 -0.00042 4.48737 R7 5.64886 -0.00043 -0.00095 -0.00034 -0.00129 5.64757 R8 2.03052 0.00000 -0.00001 0.00000 -0.00001 2.03051 R9 2.67099 0.00071 0.00010 -0.00017 -0.00008 2.67091 R10 2.03049 0.00001 0.00005 -0.00002 0.00003 2.03052 R11 2.55796 0.00048 -0.00014 0.00004 -0.00010 2.55786 R12 2.02028 0.00052 -0.00005 0.00021 0.00016 2.02044 R13 2.02961 0.00001 0.00001 0.00004 0.00005 2.02966 R14 4.27268 0.00644 0.00000 0.00000 0.00000 4.27268 R15 4.70340 0.00328 -0.00010 -0.00100 -0.00110 4.70230 R16 4.47929 0.00292 0.00116 0.00085 0.00201 4.48131 R17 2.02225 -0.00015 -0.00003 -0.00001 -0.00004 2.02220 R18 2.02812 0.00000 -0.00002 0.00000 -0.00002 2.02810 R19 2.56342 -0.00078 -0.00009 -0.00010 -0.00018 2.56324 R20 2.02805 0.00000 -0.00003 0.00002 -0.00001 2.02804 R21 2.02206 -0.00016 -0.00003 0.00011 0.00008 2.02214 A1 2.00784 0.00007 0.00015 -0.00016 -0.00001 2.00783 A2 2.12089 0.00002 -0.00014 0.00016 0.00003 2.12092 A3 2.10316 0.00018 0.00027 -0.00011 0.00016 2.10333 A4 1.52050 0.00044 -0.00004 0.00061 0.00057 1.52107 A5 1.61295 0.00113 -0.00083 -0.00028 -0.00111 1.61184 A6 1.23551 0.00226 0.00008 0.00010 0.00018 1.23570 A7 2.07831 -0.00013 0.00026 0.00005 0.00031 2.07862 A8 2.12651 0.00027 -0.00012 -0.00023 -0.00036 2.12615 A9 2.05542 -0.00013 -0.00015 0.00016 0.00001 2.05544 A10 2.05559 -0.00022 -0.00011 0.00004 -0.00007 2.05553 A11 2.12637 0.00044 0.00023 -0.00027 -0.00004 2.12633 A12 2.07836 -0.00020 -0.00012 0.00019 0.00006 2.07843 A13 2.12109 -0.00008 0.00038 -0.00004 0.00034 2.12143 A14 2.10342 0.00012 -0.00026 0.00011 -0.00015 2.10327 A15 1.61153 0.00105 -0.00058 0.00025 -0.00032 1.61121 A16 2.00816 0.00014 -0.00018 -0.00024 -0.00043 2.00773 A17 1.87232 -0.00196 0.00059 0.00051 0.00109 1.87342 A18 1.52401 0.00033 0.00013 -0.00024 -0.00011 1.52390 A19 1.23933 0.00188 -0.00051 -0.00039 -0.00091 1.23842 A20 1.26449 0.00055 -0.00016 0.00060 0.00045 1.26494 A21 1.72413 0.00028 -0.00025 -0.00063 -0.00089 1.72324 A22 2.01695 -0.00031 0.00012 0.00016 0.00028 2.01723 A23 2.10685 0.00054 0.00007 -0.00023 -0.00017 2.10668 A24 2.10472 0.00017 0.00018 0.00020 0.00038 2.10510 A25 1.13996 0.00200 0.00051 0.00020 0.00071 1.14067 A26 1.72182 0.00015 0.00031 0.00023 0.00054 1.72236 A27 1.26518 0.00055 -0.00034 0.00018 -0.00015 1.26503 A28 2.00950 -0.00166 -0.00017 -0.00060 -0.00078 2.00872 A29 2.10505 0.00014 0.00005 0.00000 0.00005 2.10511 A30 2.10645 0.00040 -0.00024 0.00005 -0.00019 2.10626 A31 2.01710 -0.00019 0.00027 0.00002 0.00029 2.01739 A32 1.13932 0.00172 0.00005 0.00045 0.00049 1.13980 D1 1.76056 -0.00058 -0.00031 0.00018 -0.00013 1.76042 D2 -1.71827 0.00033 0.00064 -0.00016 0.00048 -1.71779 D3 -2.86838 -0.00105 -0.00081 -0.00039 -0.00121 -2.86959 D4 0.50691 -0.00110 -0.00076 -0.00029 -0.00105 0.50586 D5 -0.08215 -0.00012 0.00016 -0.00076 -0.00059 -0.08274 D6 -2.99004 -0.00016 0.00021 -0.00065 -0.00043 -2.99048 D7 1.45509 0.00106 -0.00036 -0.00022 -0.00058 1.45450 D8 -1.45280 0.00102 -0.00031 -0.00011 -0.00043 -1.45323 D9 -2.24694 -0.00028 0.00080 0.00108 0.00188 -2.24506 D10 1.93428 -0.00043 0.00050 0.00116 0.00166 1.93594 D11 -2.17810 -0.00049 0.00093 0.00076 0.00169 -2.17641 D12 2.02080 -0.00059 0.00066 0.00038 0.00105 2.02184 D13 2.91274 0.00004 -0.00022 -0.00023 -0.00045 2.91229 D14 0.00146 -0.00005 -0.00017 -0.00009 -0.00025 0.00121 D15 0.00193 -0.00001 -0.00022 -0.00011 -0.00033 0.00159 D16 -2.90936 -0.00009 -0.00017 0.00003 -0.00014 -2.90950 D17 -0.50277 0.00087 -0.00003 -0.00062 -0.00065 -0.50342 D18 2.99152 0.00019 0.00020 0.00002 0.00022 2.99174 D19 1.45103 -0.00081 0.00040 0.00015 0.00055 1.45158 D20 2.87204 0.00078 0.00002 -0.00046 -0.00043 2.87160 D21 0.08314 0.00011 0.00025 0.00019 0.00044 0.08359 D22 -1.45734 -0.00089 0.00045 0.00032 0.00077 -1.45657 D23 1.71564 -0.00007 -0.00031 0.00055 0.00024 1.71588 D24 -1.76067 0.00057 -0.00054 0.00000 -0.00055 -1.76122 D25 -0.09840 0.00003 -0.00017 -0.00011 -0.00028 -0.09868 D26 -1.93761 0.00023 0.00010 0.00003 0.00012 -1.93749 D27 0.22852 0.00007 0.00043 0.00021 0.00064 0.22916 D28 2.24324 0.00014 0.00033 -0.00007 0.00026 2.24350 D29 -2.02408 0.00045 0.00054 0.00023 0.00077 -2.02331 D30 2.17384 0.00035 0.00058 0.00029 0.00086 2.17470 D31 0.24342 0.00008 0.00037 0.00010 0.00047 0.24389 D32 1.53451 -0.00020 -0.00083 0.00025 -0.00058 1.53393 D33 -1.95426 0.00101 0.00033 0.00067 0.00100 -1.95327 D34 0.00177 0.00007 -0.00014 -0.00045 -0.00058 0.00118 D35 1.30583 0.00079 -0.00035 -0.00010 -0.00045 1.30538 D36 -2.20005 0.00187 -0.00002 0.00012 0.00010 -2.19995 D37 2.20338 -0.00192 -0.00101 -0.00121 -0.00223 2.20115 D38 -2.77574 -0.00119 -0.00122 -0.00087 -0.00210 -2.77784 D39 0.00156 -0.00011 -0.00090 -0.00064 -0.00154 0.00002 D40 -1.30281 -0.00074 0.00019 -0.00079 -0.00059 -1.30341 D41 0.00125 -0.00001 -0.00002 -0.00044 -0.00046 0.00079 D42 2.77855 0.00107 0.00031 -0.00022 0.00009 2.77865 D43 -0.10798 0.00003 -0.00014 -0.00004 -0.00018 -0.10816 D44 1.95409 -0.00094 -0.00005 -0.00023 -0.00028 1.95381 D45 -1.53435 0.00014 0.00023 -0.00002 0.00021 -1.53414 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003924 0.001800 NO RMS Displacement 0.000776 0.001200 YES Predicted change in Energy=-5.402098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089496 -1.452729 -0.625107 2 1 0 -0.324033 -0.954720 -1.476236 3 1 0 -0.181397 -2.487471 -0.527811 4 6 0 1.167917 -0.960331 0.028066 5 1 0 1.704778 -1.598549 0.705571 6 6 0 1.447280 0.424624 0.067009 7 1 0 2.183102 0.767367 0.771032 8 6 0 0.650356 1.331120 -0.545610 9 1 0 0.082628 1.079204 -1.415870 10 1 0 0.801479 2.383088 -0.390329 11 6 0 -1.589473 -0.387740 0.451453 12 1 0 -1.412459 -1.006208 1.306605 13 1 0 -2.270122 -0.786768 -0.276082 14 6 0 -1.321138 0.941291 0.490430 15 1 0 -1.786086 1.613345 -0.205208 16 1 0 -0.927943 1.393140 1.377153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069318 0.000000 3 H 1.074030 1.808088 0.000000 4 C 1.353545 2.118696 2.112299 0.000000 5 H 2.097881 3.048093 2.422616 1.074502 0.000000 6 C 2.418069 2.724288 3.389203 1.413386 2.137123 7 H 3.355774 3.781736 4.227508 2.137180 2.414671 8 C 2.840898 2.653406 3.908168 2.418207 3.355625 9 H 2.652554 2.075058 3.685042 2.724428 3.781831 10 H 3.908393 3.686045 4.970643 3.389363 4.227337 11 C 2.261000 2.374613 2.711183 2.847862 3.518909 12 H 2.487320 2.988566 2.659838 2.880123 3.229439 13 H 2.476514 2.292562 2.705279 3.455827 4.174022 14 C 2.994268 2.908066 3.753963 3.166282 3.956417 15 H 3.618692 3.216841 4.415405 3.924839 4.830312 16 H 3.625355 3.744193 4.386954 3.428045 4.041342 6 7 8 9 10 6 C 0.000000 7 H 1.074502 0.000000 8 C 1.353560 2.097779 0.000000 9 H 2.118887 3.048242 1.069172 0.000000 10 H 2.112297 2.422436 1.074051 1.807925 0.000000 11 C 3.166954 3.958374 2.994236 2.904263 3.755360 12 H 3.429575 4.044808 3.626156 3.741137 4.389582 13 H 3.924826 4.831458 3.617635 3.211916 4.415401 14 C 2.847870 3.519756 2.261002 2.371405 2.712935 15 H 3.455693 4.174108 2.476241 2.289782 2.705968 16 H 2.880310 3.230724 2.488351 2.986769 2.663623 11 12 13 14 15 11 C 0.000000 12 H 1.070104 0.000000 13 H 1.073225 1.813459 0.000000 14 C 1.356409 2.113583 2.115254 0.000000 15 H 2.115231 3.047497 2.449461 1.073195 0.000000 16 H 2.113309 2.448797 3.047397 1.070069 1.813496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452490 1.420708 0.495210 2 1 0 0.103267 1.038000 1.430634 3 1 0 0.369913 2.485377 0.380309 4 6 0 1.290834 0.707458 -0.292531 5 1 0 1.815447 1.208176 -1.085385 6 6 0 1.292073 -0.705928 -0.291923 7 1 0 1.818799 -1.206492 -1.083473 8 6 0 0.454117 -1.420190 0.495342 9 1 0 0.101059 -1.037056 1.428984 10 1 0 0.374589 -2.485264 0.381860 11 6 0 -1.556163 0.677262 -0.229171 12 1 0 -1.413528 1.224474 -1.137651 13 1 0 -2.014870 1.222787 0.573203 14 6 0 -1.555002 -0.679146 -0.230210 15 1 0 -2.013393 -1.226672 0.570939 16 1 0 -1.411386 -1.224320 -1.139719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4233230 3.5744341 2.3263721 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1849168880 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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000012 -0.000080 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.604648137 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009829120 -0.006330991 -0.006285910 2 1 -0.000020989 0.000000004 -0.000003105 3 1 0.000016065 -0.000020148 -0.000050511 4 6 0.000019008 0.000031568 0.000030904 5 1 -0.000002435 -0.000009270 -0.000005385 6 6 0.000041624 -0.000007970 0.000004020 7 1 -0.000002690 0.000002067 -0.000002460 8 6 0.011561424 0.002341803 -0.006003013 9 1 0.000097704 -0.000009451 -0.000152591 10 1 -0.000016635 0.000004260 -0.000006531 11 6 -0.009852190 0.006222183 0.006256768 12 1 0.000009837 -0.000009619 0.000006150 13 1 -0.000031895 0.000003889 0.000033075 14 6 -0.011675031 -0.002297836 0.006147481 15 1 -0.000019119 0.000019297 0.000023556 16 1 0.000046201 0.000060212 0.000007551 ------------------------------------------------------------------- Cartesian Forces: Max 0.011675031 RMS 0.003834464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006985087 RMS 0.001352792 Search for a local minimum. Step number 16 out of a maximum of 100 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 8 9 10 11 12 13 14 15 16 DE= -7.88D-07 DEPred=-5.40D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.09D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00441 0.01043 0.01491 0.01883 0.02135 Eigenvalues --- 0.02291 0.02415 0.02979 0.03753 0.03897 Eigenvalues --- 0.04329 0.04658 0.04990 0.06545 0.07821 Eigenvalues --- 0.08460 0.09035 0.10277 0.11334 0.11828 Eigenvalues --- 0.12183 0.12626 0.13970 0.15687 0.16041 Eigenvalues --- 0.19197 0.31080 0.32196 0.33416 0.34325 Eigenvalues --- 0.36957 0.37184 0.37235 0.37237 0.37256 Eigenvalues --- 0.37324 0.44981 0.49969 0.52057 0.66381 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.80952609D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47669 -0.36848 -0.17348 0.07250 -0.00723 Iteration 1 RMS(Cart)= 0.00064591 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02072 0.00054 0.00002 -0.00002 -0.00001 2.02071 R2 2.02962 0.00001 -0.00002 0.00003 0.00002 2.02964 R3 2.55783 0.00039 -0.00009 0.00008 -0.00001 2.55782 R4 4.27267 0.00699 0.00000 0.00000 0.00000 4.27267 R5 4.70035 0.00327 -0.00097 0.00033 -0.00065 4.69971 R6 4.48737 0.00264 -0.00044 0.00034 -0.00011 4.48726 R7 5.64757 -0.00043 -0.00099 0.00056 -0.00043 5.64714 R8 2.03051 0.00000 0.00000 -0.00001 -0.00001 2.03050 R9 2.67091 0.00080 0.00014 -0.00004 0.00010 2.67102 R10 2.03052 0.00000 0.00001 -0.00001 0.00001 2.03052 R11 2.55786 0.00052 -0.00003 0.00002 -0.00001 2.55785 R12 2.02044 0.00049 0.00007 0.00005 0.00012 2.02056 R13 2.02966 0.00000 0.00004 -0.00001 0.00003 2.02969 R14 4.27268 0.00647 0.00000 0.00000 0.00000 4.27267 R15 4.70230 0.00328 -0.00040 -0.00013 -0.00054 4.70177 R16 4.48131 0.00289 0.00109 0.00148 0.00256 4.48386 R17 2.02220 -0.00014 -0.00004 0.00003 -0.00001 2.02219 R18 2.02810 0.00000 0.00000 -0.00002 -0.00002 2.02808 R19 2.56324 -0.00069 -0.00009 0.00013 0.00004 2.56328 R20 2.02804 0.00001 -0.00001 0.00002 0.00001 2.02805 R21 2.02214 -0.00018 0.00004 0.00000 0.00005 2.02218 A1 2.00783 0.00007 -0.00003 -0.00010 -0.00014 2.00770 A2 2.12092 0.00000 0.00001 -0.00005 -0.00005 2.12088 A3 2.10333 0.00020 0.00012 0.00008 0.00020 2.10353 A4 1.52107 0.00044 0.00035 0.00057 0.00092 1.52199 A5 1.61184 0.00114 -0.00051 -0.00045 -0.00097 1.61087 A6 1.23570 0.00227 0.00020 -0.00015 0.00005 1.23575 A7 2.07862 -0.00016 0.00011 -0.00011 0.00000 2.07862 A8 2.12615 0.00030 -0.00016 0.00023 0.00007 2.12621 A9 2.05544 -0.00013 0.00004 -0.00007 -0.00003 2.05541 A10 2.05553 -0.00021 0.00000 -0.00005 -0.00004 2.05548 A11 2.12633 0.00044 -0.00002 0.00010 0.00008 2.12642 A12 2.07843 -0.00021 -0.00003 -0.00005 -0.00007 2.07835 A13 2.12143 -0.00011 0.00010 -0.00013 -0.00003 2.12140 A14 2.10327 0.00014 -0.00002 0.00007 0.00005 2.10332 A15 1.61121 0.00107 -0.00033 0.00005 -0.00028 1.61093 A16 2.00773 0.00016 -0.00024 -0.00004 -0.00028 2.00745 A17 1.87342 -0.00199 0.00061 0.00071 0.00132 1.87474 A18 1.52390 0.00033 0.00020 -0.00045 -0.00025 1.52365 A19 1.23842 0.00191 -0.00049 -0.00066 -0.00115 1.23727 A20 1.26494 0.00054 0.00040 0.00002 0.00042 1.26536 A21 1.72324 0.00031 -0.00039 0.00004 -0.00035 1.72289 A22 2.01723 -0.00032 0.00017 -0.00016 0.00001 2.01724 A23 2.10668 0.00054 -0.00020 0.00016 -0.00004 2.10664 A24 2.10510 0.00016 0.00025 -0.00012 0.00013 2.10523 A25 1.14067 0.00199 0.00043 -0.00014 0.00029 1.14096 A26 1.72236 0.00016 0.00024 0.00016 0.00040 1.72277 A27 1.26503 0.00056 0.00008 0.00007 0.00015 1.26518 A28 2.00872 -0.00167 -0.00028 -0.00024 -0.00053 2.00820 A29 2.10511 0.00014 0.00003 -0.00001 0.00002 2.10513 A30 2.10626 0.00041 -0.00018 0.00020 0.00001 2.10628 A31 2.01739 -0.00020 0.00016 -0.00021 -0.00005 2.01734 A32 1.13980 0.00174 0.00018 0.00006 0.00024 1.14004 D1 1.76042 -0.00057 -0.00003 0.00063 0.00061 1.76103 D2 -1.71779 0.00033 0.00029 0.00041 0.00070 -1.71709 D3 -2.86959 -0.00103 -0.00071 0.00028 -0.00043 -2.87002 D4 0.50586 -0.00107 -0.00067 0.00005 -0.00062 0.50525 D5 -0.08274 -0.00010 -0.00041 0.00001 -0.00040 -0.08314 D6 -2.99048 -0.00015 -0.00037 -0.00022 -0.00059 -2.99106 D7 1.45450 0.00109 -0.00030 0.00041 0.00011 1.45461 D8 -1.45323 0.00104 -0.00025 0.00017 -0.00008 -1.45331 D9 -2.24506 -0.00030 0.00091 0.00005 0.00097 -2.24410 D10 1.93594 -0.00047 0.00077 -0.00005 0.00072 1.93666 D11 -2.17641 -0.00051 0.00068 0.00035 0.00103 -2.17538 D12 2.02184 -0.00059 0.00032 0.00048 0.00080 2.02264 D13 2.91229 0.00003 -0.00024 -0.00034 -0.00057 2.91172 D14 0.00121 -0.00005 -0.00003 -0.00037 -0.00040 0.00081 D15 0.00159 -0.00001 -0.00020 -0.00056 -0.00076 0.00083 D16 -2.90950 -0.00008 0.00000 -0.00059 -0.00059 -2.91009 D17 -0.50342 0.00087 -0.00039 -0.00045 -0.00084 -0.50426 D18 2.99174 0.00018 0.00019 -0.00009 0.00010 2.99184 D19 1.45158 -0.00084 0.00015 0.00040 0.00056 1.45214 D20 2.87160 0.00079 -0.00018 -0.00048 -0.00066 2.87094 D21 0.08359 0.00010 0.00039 -0.00012 0.00027 0.08386 D22 -1.45657 -0.00091 0.00036 0.00037 0.00073 -1.45584 D23 1.71588 -0.00007 0.00007 0.00020 0.00026 1.71614 D24 -1.76122 0.00058 -0.00044 -0.00012 -0.00057 -1.76178 D25 -0.09868 0.00003 0.00000 -0.00031 -0.00030 -0.09899 D26 -1.93749 0.00026 -0.00015 0.00068 0.00053 -1.93695 D27 0.22916 0.00006 -0.00002 0.00075 0.00073 0.22989 D28 2.24350 0.00015 -0.00015 0.00063 0.00048 2.24398 D29 -2.02331 0.00043 0.00010 0.00046 0.00056 -2.02275 D30 2.17470 0.00033 0.00013 0.00052 0.00065 2.17535 D31 0.24389 0.00008 -0.00012 0.00069 0.00057 0.24446 D32 1.53393 -0.00020 -0.00008 -0.00006 -0.00013 1.53379 D33 -1.95327 0.00098 0.00062 -0.00041 0.00020 -1.95306 D34 0.00118 0.00006 -0.00013 -0.00051 -0.00064 0.00054 D35 1.30538 0.00080 0.00010 -0.00034 -0.00024 1.30514 D36 -2.19995 0.00187 0.00016 -0.00045 -0.00030 -2.20025 D37 2.20115 -0.00191 -0.00108 -0.00018 -0.00126 2.19989 D38 -2.77784 -0.00116 -0.00085 0.00000 -0.00085 -2.77869 D39 0.00002 -0.00009 -0.00080 -0.00011 -0.00091 -0.00089 D40 -1.30341 -0.00075 -0.00037 -0.00056 -0.00093 -1.30433 D41 0.00079 -0.00001 -0.00014 -0.00038 -0.00052 0.00027 D42 2.77865 0.00106 -0.00009 -0.00049 -0.00058 2.77806 D43 -0.10816 0.00003 0.00007 -0.00028 -0.00021 -0.10837 D44 1.95381 -0.00093 -0.00001 -0.00010 -0.00011 1.95371 D45 -1.53414 0.00014 0.00003 -0.00017 -0.00015 -1.53429 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002622 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-3.286979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089308 -1.452811 -0.625402 2 1 0 -0.324339 -0.954400 -1.476234 3 1 0 -0.181395 -2.487682 -0.528856 4 6 0 1.167523 -0.960421 0.028105 5 1 0 1.704356 -1.598730 0.705536 6 6 0 1.446870 0.424585 0.067337 7 1 0 2.182122 0.767252 0.771997 8 6 0 0.650418 1.331206 -0.545695 9 1 0 0.083811 1.079604 -1.416852 10 1 0 0.801531 2.383173 -0.390290 11 6 0 -1.589175 -0.387799 0.451894 12 1 0 -1.411072 -1.005977 1.307021 13 1 0 -2.270258 -0.787335 -0.274936 14 6 0 -1.321112 0.941326 0.490256 15 1 0 -1.786370 1.613013 -0.205539 16 1 0 -0.927835 1.393659 1.376725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069313 0.000000 3 H 1.074039 1.808013 0.000000 4 C 1.353539 2.118661 2.112419 0.000000 5 H 2.097872 3.048095 2.422811 1.074496 0.000000 6 C 2.418155 2.724223 3.389394 1.413440 2.137148 7 H 3.355782 3.781662 4.227650 2.137203 2.414653 8 C 2.841118 2.653309 3.908466 2.418305 3.355725 9 H 2.653214 2.075399 3.685702 2.724708 3.782085 10 H 3.908620 3.685953 4.970973 3.389487 4.227467 11 C 2.261001 2.374558 2.711682 2.847258 3.518243 12 H 2.486979 2.988337 2.660451 2.878689 3.227852 13 H 2.476538 2.292952 2.705365 3.455449 4.173397 14 C 2.994307 2.907648 3.754416 3.165996 3.956222 15 H 3.618526 3.216179 4.415448 3.924619 4.830168 16 H 3.625670 3.743923 4.387848 3.427972 4.041450 6 7 8 9 10 6 C 0.000000 7 H 1.074505 0.000000 8 C 1.353554 2.097731 0.000000 9 H 2.118914 3.048201 1.069234 0.000000 10 H 2.112334 2.422425 1.074067 1.807829 0.000000 11 C 3.166295 3.957182 2.994319 2.905919 3.755402 12 H 3.427996 4.042478 3.625565 3.742166 4.388943 13 H 3.924658 4.830786 3.618269 3.214198 4.416029 14 C 2.847386 3.518853 2.261002 2.372759 2.712913 15 H 3.455527 4.173705 2.476501 2.291152 2.706383 16 H 2.879727 3.229538 2.488068 2.987662 2.663116 11 12 13 14 15 11 C 0.000000 12 H 1.070096 0.000000 13 H 1.073212 1.813448 0.000000 14 C 1.356431 2.113573 2.115341 0.000000 15 H 2.115267 3.047589 2.449619 1.073200 0.000000 16 H 2.113357 2.448802 3.047428 1.070093 1.813493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452952 1.420657 0.495501 2 1 0 0.103452 1.037684 1.430708 3 1 0 0.371049 2.485462 0.381307 4 6 0 1.290733 0.707171 -0.292616 5 1 0 1.815438 1.207815 -1.085448 6 6 0 1.291435 -0.706269 -0.292287 7 1 0 1.817275 -1.206837 -1.084427 8 6 0 0.453822 -1.420461 0.495395 9 1 0 0.102154 -1.037714 1.429791 10 1 0 0.373904 -2.485510 0.381800 11 6 0 -1.555673 0.677732 -0.229492 12 1 0 -1.411942 1.224398 -1.138119 13 1 0 -2.014569 1.223969 0.572271 14 6 0 -1.555133 -0.678699 -0.229875 15 1 0 -2.013831 -1.225650 0.571499 16 1 0 -1.411751 -1.224403 -1.139132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4224145 3.5752040 2.3267031 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1867615734 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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\ts_opt_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000041 0.000154 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.604648561 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009824595 -0.006285533 -0.006317944 2 1 -0.000016548 -0.000000198 -0.000012352 3 1 0.000016959 -0.000009748 -0.000015012 4 6 0.000070159 0.000063117 0.000011591 5 1 -0.000001115 -0.000012134 -0.000001977 6 6 0.000049576 -0.000061353 0.000018904 7 1 0.000002849 -0.000004946 -0.000003644 8 6 0.011564342 0.002350567 -0.006061016 9 1 0.000048775 -0.000030220 -0.000086541 10 1 -0.000015911 -0.000008105 0.000018785 11 6 -0.009836747 0.006230136 0.006269990 12 1 -0.000030184 -0.000000347 0.000022218 13 1 -0.000026753 0.000005512 0.000016243 14 6 -0.011665382 -0.002298482 0.006128516 15 1 -0.000029961 0.000015059 0.000024295 16 1 0.000045343 0.000046676 -0.000012058 ------------------------------------------------------------------- Cartesian Forces: Max 0.011665382 RMS 0.003834576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006989983 RMS 0.001353676 Search for a local minimum. Step number 17 out of a maximum of 100 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 8 9 10 11 12 13 14 15 16 17 DE= -4.24D-07 DEPred=-3.29D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.48D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00439 0.00963 0.01461 0.01774 0.02085 Eigenvalues --- 0.02249 0.02428 0.02919 0.03631 0.03915 Eigenvalues --- 0.04379 0.04733 0.04808 0.06316 0.07864 Eigenvalues --- 0.08563 0.09163 0.09916 0.11073 0.11807 Eigenvalues --- 0.12052 0.13332 0.13980 0.15721 0.16016 Eigenvalues --- 0.19131 0.31158 0.32169 0.33414 0.35367 Eigenvalues --- 0.36950 0.37187 0.37233 0.37245 0.37312 Eigenvalues --- 0.37341 0.45010 0.50399 0.52122 0.62089 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.75240699D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50122 -0.37182 -0.30587 0.17310 0.00337 Iteration 1 RMS(Cart)= 0.00037679 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02071 0.00055 0.00009 -0.00002 0.00008 2.02079 R2 2.02964 0.00000 0.00002 -0.00001 0.00001 2.02965 R3 2.55782 0.00040 0.00006 0.00007 0.00013 2.55795 R4 4.27267 0.00699 0.00000 0.00000 0.00000 4.27267 R5 4.69971 0.00329 -0.00010 -0.00003 -0.00013 4.69958 R6 4.48726 0.00264 -0.00014 -0.00018 -0.00032 4.48694 R7 5.64714 -0.00043 -0.00011 -0.00017 -0.00028 5.64686 R8 2.03050 0.00001 0.00000 0.00001 0.00001 2.03052 R9 2.67102 0.00073 -0.00014 0.00004 -0.00010 2.67092 R10 2.03052 0.00000 0.00000 0.00000 0.00000 2.03052 R11 2.55785 0.00054 0.00005 0.00007 0.00012 2.55796 R12 2.02056 0.00047 0.00016 0.00000 0.00016 2.02072 R13 2.02969 -0.00001 0.00001 -0.00002 -0.00001 2.02968 R14 4.27267 0.00648 0.00000 0.00000 0.00000 4.27267 R15 4.70177 0.00329 0.00016 -0.00082 -0.00066 4.70111 R16 4.48386 0.00285 0.00138 0.00030 0.00168 4.48554 R17 2.02219 -0.00016 0.00008 -0.00006 0.00002 2.02221 R18 2.02808 0.00000 -0.00001 0.00002 0.00001 2.02809 R19 2.56328 -0.00072 0.00010 -0.00001 0.00009 2.56337 R20 2.02805 0.00001 0.00002 0.00001 0.00003 2.02808 R21 2.02218 -0.00020 0.00013 -0.00004 0.00009 2.02227 A1 2.00770 0.00009 -0.00020 0.00003 -0.00017 2.00753 A2 2.12088 0.00001 0.00006 0.00003 0.00009 2.12096 A3 2.10353 0.00018 0.00006 -0.00013 -0.00007 2.10345 A4 1.52199 0.00042 0.00056 0.00017 0.00073 1.52272 A5 1.61087 0.00117 -0.00025 0.00011 -0.00014 1.61073 A6 1.23575 0.00228 0.00006 0.00009 0.00014 1.23589 A7 2.07862 -0.00016 -0.00001 -0.00007 -0.00009 2.07854 A8 2.12621 0.00029 0.00004 -0.00002 0.00002 2.12623 A9 2.05541 -0.00012 0.00000 0.00006 0.00006 2.05547 A10 2.05548 -0.00021 -0.00002 0.00003 0.00001 2.05550 A11 2.12642 0.00042 -0.00005 -0.00006 -0.00011 2.12631 A12 2.07835 -0.00020 0.00006 0.00000 0.00007 2.07842 A13 2.12140 -0.00010 -0.00010 -0.00010 -0.00020 2.12120 A14 2.10332 0.00012 0.00010 -0.00005 0.00005 2.10337 A15 1.61093 0.00110 -0.00015 0.00026 0.00011 1.61104 A16 2.00745 0.00018 -0.00018 0.00012 -0.00006 2.00739 A17 1.87474 -0.00202 0.00071 0.00021 0.00092 1.87566 A18 1.52365 0.00032 0.00001 -0.00039 -0.00038 1.52327 A19 1.23727 0.00193 -0.00063 -0.00013 -0.00076 1.23651 A20 1.26536 0.00054 0.00028 0.00030 0.00058 1.26593 A21 1.72289 0.00030 0.00001 -0.00015 -0.00014 1.72275 A22 2.01724 -0.00032 -0.00006 0.00005 -0.00001 2.01723 A23 2.10664 0.00054 -0.00004 -0.00008 -0.00013 2.10651 A24 2.10523 0.00016 0.00002 -0.00001 0.00002 2.10525 A25 1.14096 0.00199 0.00004 0.00002 0.00006 1.14102 A26 1.72277 0.00014 -0.00011 0.00018 0.00007 1.72284 A27 1.26518 0.00057 0.00030 0.00025 0.00055 1.26573 A28 2.00820 -0.00166 -0.00001 -0.00047 -0.00048 2.00772 A29 2.10513 0.00013 0.00004 -0.00007 -0.00003 2.10509 A30 2.10628 0.00042 0.00004 0.00006 0.00010 2.10638 A31 2.01734 -0.00020 -0.00014 0.00002 -0.00012 2.01722 A32 1.14004 0.00174 -0.00007 0.00037 0.00029 1.14034 D1 1.76103 -0.00059 0.00049 0.00005 0.00054 1.76157 D2 -1.71709 0.00030 0.00026 -0.00022 0.00004 -1.71705 D3 -2.87002 -0.00102 -0.00007 0.00008 0.00001 -2.87000 D4 0.50525 -0.00106 -0.00020 0.00025 0.00005 0.50530 D5 -0.08314 -0.00010 -0.00036 -0.00017 -0.00053 -0.08367 D6 -2.99106 -0.00014 -0.00049 0.00000 -0.00049 -2.99155 D7 1.45461 0.00109 0.00014 0.00009 0.00023 1.45484 D8 -1.45331 0.00105 0.00001 0.00027 0.00027 -1.45304 D9 -2.24410 -0.00031 0.00019 0.00020 0.00039 -2.24370 D10 1.93666 -0.00046 0.00011 0.00033 0.00045 1.93711 D11 -2.17538 -0.00052 0.00013 0.00012 0.00025 -2.17513 D12 2.02264 -0.00060 0.00011 0.00009 0.00020 2.02284 D13 2.91172 0.00003 -0.00020 -0.00036 -0.00056 2.91116 D14 0.00081 -0.00004 -0.00022 -0.00022 -0.00044 0.00037 D15 0.00083 0.00000 -0.00033 -0.00017 -0.00050 0.00032 D16 -2.91009 -0.00007 -0.00035 -0.00003 -0.00039 -2.91047 D17 -0.50426 0.00088 -0.00039 -0.00039 -0.00078 -0.50504 D18 2.99184 0.00018 0.00026 -0.00028 -0.00003 2.99182 D19 1.45214 -0.00084 0.00034 0.00001 0.00035 1.45249 D20 2.87094 0.00080 -0.00040 -0.00025 -0.00065 2.87029 D21 0.08386 0.00010 0.00025 -0.00015 0.00010 0.08396 D22 -1.45584 -0.00092 0.00033 0.00015 0.00048 -1.45537 D23 1.71614 -0.00005 0.00026 0.00035 0.00060 1.71675 D24 -1.76178 0.00060 -0.00031 0.00022 -0.00009 -1.76187 D25 -0.09899 0.00004 -0.00001 -0.00008 -0.00009 -0.09908 D26 -1.93695 0.00025 0.00002 0.00011 0.00014 -1.93682 D27 0.22989 0.00006 0.00004 0.00016 0.00020 0.23009 D28 2.24398 0.00016 -0.00008 0.00018 0.00010 2.24408 D29 -2.02275 0.00043 -0.00001 0.00017 0.00016 -2.02259 D30 2.17535 0.00034 -0.00008 0.00029 0.00022 2.17557 D31 0.24446 0.00007 -0.00004 0.00010 0.00006 0.24452 D32 1.53379 -0.00020 0.00022 0.00027 0.00049 1.53429 D33 -1.95306 0.00099 -0.00003 0.00014 0.00011 -1.95295 D34 0.00054 0.00006 -0.00019 -0.00024 -0.00043 0.00011 D35 1.30514 0.00080 0.00010 0.00016 0.00026 1.30540 D36 -2.20025 0.00187 -0.00012 0.00020 0.00008 -2.20017 D37 2.19989 -0.00189 -0.00024 -0.00038 -0.00061 2.19928 D38 -2.77869 -0.00115 0.00005 0.00002 0.00007 -2.77862 D39 -0.00089 -0.00008 -0.00017 0.00006 -0.00011 -0.00100 D40 -1.30433 -0.00074 -0.00052 -0.00050 -0.00102 -1.30535 D41 0.00027 0.00000 -0.00023 -0.00011 -0.00034 -0.00007 D42 2.77806 0.00107 -0.00045 -0.00007 -0.00052 2.77755 D43 -0.10837 0.00003 0.00003 -0.00004 -0.00001 -0.10838 D44 1.95371 -0.00094 -0.00009 -0.00016 -0.00026 1.95345 D45 -1.53429 0.00014 -0.00027 -0.00014 -0.00041 -1.53470 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001623 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-1.555661D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0693 -DE/DX = 0.0005 ! ! R2 R(1,3) 1.074 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3535 -DE/DX = 0.0004 ! ! R4 R(1,11) 2.261 -DE/DX = 0.007 ! ! R5 R(1,12) 2.487 -DE/DX = 0.0033 ! ! R6 R(2,11) 2.3746 -DE/DX = 0.0026 ! ! R7 R(2,12) 2.9883 -DE/DX = -0.0004 ! ! R8 R(4,5) 1.0745 -DE/DX = 0.0 ! ! R9 R(4,6) 1.4134 -DE/DX = 0.0007 ! ! R10 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R11 R(6,8) 1.3536 -DE/DX = 0.0005 ! ! R12 R(8,9) 1.0692 -DE/DX = 0.0005 ! ! R13 R(8,10) 1.0741 -DE/DX = 0.0 ! ! R14 R(8,14) 2.261 -DE/DX = 0.0065 ! ! R15 R(8,16) 2.4881 -DE/DX = 0.0033 ! ! R16 R(9,14) 2.3728 -DE/DX = 0.0028 ! ! R17 R(11,12) 1.0701 -DE/DX = -0.0002 ! ! R18 R(11,13) 1.0732 -DE/DX = 0.0 ! ! R19 R(11,14) 1.3564 -DE/DX = -0.0007 ! ! R20 R(14,15) 1.0732 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0701 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 115.0325 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 121.5172 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5232 -DE/DX = 0.0002 ! ! A4 A(3,1,12) 87.2037 -DE/DX = 0.0004 ! ! A5 A(4,1,12) 92.2961 -DE/DX = 0.0012 ! ! A6 A(1,2,11) 70.803 -DE/DX = 0.0023 ! ! A7 A(1,4,5) 119.0963 -DE/DX = -0.0002 ! ! A8 A(1,4,6) 121.823 -DE/DX = 0.0003 ! ! A9 A(5,4,6) 117.7661 -DE/DX = -0.0001 ! ! A10 A(4,6,7) 117.7705 -DE/DX = -0.0002 ! ! A11 A(4,6,8) 121.8347 -DE/DX = 0.0004 ! ! A12 A(7,6,8) 119.0809 -DE/DX = -0.0002 ! ! A13 A(6,8,9) 121.5474 -DE/DX = -0.0001 ! ! A14 A(6,8,10) 120.5114 -DE/DX = 0.0001 ! ! A15 A(6,8,16) 92.2994 -DE/DX = 0.0011 ! ! A16 A(9,8,10) 115.0184 -DE/DX = 0.0002 ! ! A17 A(9,8,16) 107.4146 -DE/DX = -0.002 ! ! A18 A(10,8,16) 87.2985 -DE/DX = 0.0003 ! ! A19 A(8,9,14) 70.8906 -DE/DX = 0.0019 ! ! A20 A(2,11,13) 72.4995 -DE/DX = 0.0005 ! ! A21 A(2,11,14) 98.7143 -DE/DX = 0.0003 ! ! A22 A(12,11,13) 115.5794 -DE/DX = -0.0003 ! ! A23 A(12,11,14) 120.7014 -DE/DX = 0.0005 ! ! A24 A(13,11,14) 120.6209 -DE/DX = 0.0002 ! ! A25 A(1,12,11) 65.3723 -DE/DX = 0.002 ! ! A26 A(9,14,11) 98.7073 -DE/DX = 0.0001 ! ! A27 A(9,14,15) 72.4893 -DE/DX = 0.0006 ! ! A28 A(9,14,16) 115.0613 -DE/DX = -0.0017 ! ! A29 A(11,14,15) 120.6148 -DE/DX = 0.0001 ! ! A30 A(11,14,16) 120.6807 -DE/DX = 0.0004 ! ! A31 A(15,14,16) 115.5852 -DE/DX = -0.0002 ! ! A32 A(8,16,14) 65.3197 -DE/DX = 0.0017 ! ! D1 D(3,1,2,11) 100.8996 -DE/DX = -0.0006 ! ! D2 D(4,1,2,11) -98.382 -DE/DX = 0.0003 ! ! D3 D(2,1,4,5) -164.4399 -DE/DX = -0.001 ! ! D4 D(2,1,4,6) 28.9484 -DE/DX = -0.0011 ! ! D5 D(3,1,4,5) -4.7637 -DE/DX = -0.0001 ! ! D6 D(3,1,4,6) -171.3753 -DE/DX = -0.0001 ! ! D7 D(12,1,4,5) 83.343 -DE/DX = 0.0011 ! ! D8 D(12,1,4,6) -83.2687 -DE/DX = 0.001 ! ! D9 D(3,1,12,11) -128.5772 -DE/DX = -0.0003 ! ! D10 D(4,1,12,11) 110.9623 -DE/DX = -0.0005 ! ! D11 D(1,2,11,13) -124.64 -DE/DX = -0.0005 ! ! D12 D(1,2,11,14) 115.8889 -DE/DX = -0.0006 ! ! D13 D(1,4,6,7) 166.8292 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0464 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0473 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -166.7356 -DE/DX = -0.0001 ! ! D17 D(4,6,8,9) -28.892 -DE/DX = 0.0009 ! ! D18 D(4,6,8,10) 171.42 -DE/DX = 0.0002 ! ! D19 D(4,6,8,16) 83.2016 -DE/DX = -0.0008 ! ! D20 D(7,6,8,9) 164.4928 -DE/DX = 0.0008 ! ! D21 D(7,6,8,10) 4.8049 -DE/DX = 0.0001 ! ! D22 D(7,6,8,16) -83.4136 -DE/DX = -0.0009 ! ! D23 D(6,8,9,14) 98.3278 -DE/DX = -0.0001 ! ! D24 D(10,8,9,14) -100.9428 -DE/DX = 0.0006 ! ! D25 D(16,8,9,14) -5.6715 -DE/DX = 0.0 ! ! D26 D(6,8,16,14) -110.9793 -DE/DX = 0.0002 ! ! D27 D(9,8,16,14) 13.1715 -DE/DX = 0.0001 ! ! D28 D(10,8,16,14) 128.5704 -DE/DX = 0.0002 ! ! D29 D(8,9,14,11) -115.895 -DE/DX = 0.0004 ! ! D30 D(8,9,14,15) 124.6385 -DE/DX = 0.0003 ! ! D31 D(8,9,14,16) 14.0063 -DE/DX = 0.0001 ! ! D32 D(13,11,12,1) 87.8799 -DE/DX = -0.0002 ! ! D33 D(14,11,12,1) -111.9022 -DE/DX = 0.001 ! ! D34 D(2,11,14,9) 0.031 -DE/DX = 0.0001 ! ! D35 D(2,11,14,15) 74.7789 -DE/DX = 0.0008 ! ! D36 D(2,11,14,16) -126.0649 -DE/DX = 0.0019 ! ! D37 D(12,11,14,9) 126.0446 -DE/DX = -0.0019 ! ! D38 D(12,11,14,15) -159.2074 -DE/DX = -0.0012 ! ! D39 D(12,11,14,16) -0.0513 -DE/DX = -0.0001 ! ! D40 D(13,11,14,9) -74.7328 -DE/DX = -0.0007 ! ! D41 D(13,11,14,15) 0.0152 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 159.1713 -DE/DX = 0.0011 ! ! D43 D(9,14,16,8) -6.2092 -DE/DX = 0.0 ! ! D44 D(11,14,16,8) 111.9391 -DE/DX = -0.0009 ! ! D45 D(15,14,16,8) -87.9083 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089308 -1.452811 -0.625402 2 1 0 -0.324339 -0.954400 -1.476234 3 1 0 -0.181395 -2.487682 -0.528856 4 6 0 1.167523 -0.960421 0.028105 5 1 0 1.704356 -1.598730 0.705536 6 6 0 1.446870 0.424585 0.067337 7 1 0 2.182122 0.767252 0.771997 8 6 0 0.650418 1.331206 -0.545695 9 1 0 0.083811 1.079604 -1.416852 10 1 0 0.801531 2.383173 -0.390290 11 6 0 -1.589175 -0.387799 0.451894 12 1 0 -1.411072 -1.005977 1.307021 13 1 0 -2.270258 -0.787335 -0.274936 14 6 0 -1.321112 0.941326 0.490256 15 1 0 -1.786370 1.613013 -0.205539 16 1 0 -0.927835 1.393659 1.376725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069313 0.000000 3 H 1.074039 1.808013 0.000000 4 C 1.353539 2.118661 2.112419 0.000000 5 H 2.097872 3.048095 2.422811 1.074496 0.000000 6 C 2.418155 2.724223 3.389394 1.413440 2.137148 7 H 3.355782 3.781662 4.227650 2.137203 2.414653 8 C 2.841118 2.653309 3.908466 2.418305 3.355725 9 H 2.653214 2.075399 3.685702 2.724708 3.782085 10 H 3.908620 3.685953 4.970973 3.389487 4.227467 11 C 2.261001 2.374558 2.711682 2.847258 3.518243 12 H 2.486979 2.988337 2.660451 2.878689 3.227852 13 H 2.476538 2.292952 2.705365 3.455449 4.173397 14 C 2.994307 2.907648 3.754416 3.165996 3.956222 15 H 3.618526 3.216179 4.415448 3.924619 4.830168 16 H 3.625670 3.743923 4.387848 3.427972 4.041450 6 7 8 9 10 6 C 0.000000 7 H 1.074505 0.000000 8 C 1.353554 2.097731 0.000000 9 H 2.118914 3.048201 1.069234 0.000000 10 H 2.112334 2.422425 1.074067 1.807829 0.000000 11 C 3.166295 3.957182 2.994319 2.905919 3.755402 12 H 3.427996 4.042478 3.625565 3.742166 4.388943 13 H 3.924658 4.830786 3.618269 3.214198 4.416029 14 C 2.847386 3.518853 2.261002 2.372759 2.712913 15 H 3.455527 4.173705 2.476501 2.291152 2.706383 16 H 2.879727 3.229538 2.488068 2.987662 2.663116 11 12 13 14 15 11 C 0.000000 12 H 1.070096 0.000000 13 H 1.073212 1.813448 0.000000 14 C 1.356431 2.113573 2.115341 0.000000 15 H 2.115267 3.047589 2.449619 1.073200 0.000000 16 H 2.113357 2.448802 3.047428 1.070093 1.813493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452952 1.420657 0.495501 2 1 0 0.103452 1.037684 1.430708 3 1 0 0.371049 2.485462 0.381307 4 6 0 1.290733 0.707171 -0.292616 5 1 0 1.815438 1.207815 -1.085448 6 6 0 1.291435 -0.706269 -0.292287 7 1 0 1.817275 -1.206837 -1.084427 8 6 0 0.453822 -1.420461 0.495395 9 1 0 0.102154 -1.037714 1.429791 10 1 0 0.373904 -2.485510 0.381800 11 6 0 -1.555673 0.677732 -0.229492 12 1 0 -1.411942 1.224398 -1.138119 13 1 0 -2.014569 1.223969 0.572271 14 6 0 -1.555133 -0.678699 -0.229875 15 1 0 -2.013831 -1.225650 0.571499 16 1 0 -1.411751 -1.224403 -1.139132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4224145 3.5752040 2.3267031 ********************************************************************** 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 -- -11.16941 -11.16897 -11.15766 -11.15742 -11.15741 Alpha occ. eigenvalues -- -11.15709 -1.09814 -1.01788 -0.98417 -0.84625 Alpha occ. eigenvalues -- -0.79178 -0.71454 -0.67718 -0.64133 -0.59985 Alpha occ. eigenvalues -- -0.57062 -0.56954 -0.51597 -0.49693 -0.48175 Alpha occ. eigenvalues -- -0.47609 -0.30603 -0.30443 Alpha virt. eigenvalues -- 0.13955 0.17928 0.26534 0.27916 0.31770 Alpha virt. eigenvalues -- 0.32504 0.33214 0.33564 0.35431 0.39491 Alpha virt. eigenvalues -- 0.39757 0.43645 0.44650 0.50381 0.54249 Alpha virt. eigenvalues -- 0.59925 0.67199 0.83221 0.88639 0.92609 Alpha virt. eigenvalues -- 0.97205 1.00176 1.00963 1.02999 1.05944 Alpha virt. eigenvalues -- 1.08586 1.08596 1.10556 1.12317 1.18358 Alpha virt. eigenvalues -- 1.19936 1.30687 1.32319 1.33381 1.33844 Alpha virt. eigenvalues -- 1.37523 1.38400 1.40213 1.42737 1.44230 Alpha virt. eigenvalues -- 1.47802 1.53227 1.58490 1.64333 1.67533 Alpha virt. eigenvalues -- 1.77299 1.87433 1.91602 2.20440 2.28620 Alpha virt. eigenvalues -- 2.74544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307134 0.402814 0.392190 0.491794 -0.039715 -0.100026 2 H 0.402814 0.460959 -0.023896 -0.053881 0.001959 -0.000049 3 H 0.392190 -0.023896 0.467226 -0.046773 -0.002534 0.003224 4 C 0.491794 -0.053881 -0.046773 5.232333 0.405825 0.399358 5 H -0.039715 0.001959 -0.002534 0.405825 0.451075 -0.038266 6 C -0.100026 -0.000049 0.003224 0.399358 -0.038266 5.232276 7 H 0.002388 0.000050 -0.000044 -0.038248 -0.001416 0.405835 8 C -0.025891 0.000066 0.000147 -0.099947 0.002386 0.491815 9 H 0.000070 0.004025 -0.000037 -0.000036 0.000050 -0.053823 10 H 0.000148 -0.000037 0.000000 0.003224 -0.000044 -0.046784 11 C 0.014496 -0.016103 -0.003452 -0.025587 0.000495 -0.020474 12 H -0.007785 0.000560 -0.000278 -0.003326 0.000092 0.000544 13 H -0.009192 -0.001879 -0.000065 0.000437 -0.000006 0.000077 14 C -0.014768 -0.004499 0.000352 -0.020517 -0.000026 -0.025548 15 H 0.000911 0.000149 -0.000007 0.000078 0.000000 0.000437 16 H 0.000623 0.000009 -0.000009 0.000544 0.000004 -0.003321 7 8 9 10 11 12 1 C 0.002388 -0.025891 0.000070 0.000148 0.014496 -0.007785 2 H 0.000050 0.000066 0.004025 -0.000037 -0.016103 0.000560 3 H -0.000044 0.000147 -0.000037 0.000000 -0.003452 -0.000278 4 C -0.038248 -0.099947 -0.000036 0.003224 -0.025587 -0.003326 5 H -0.001416 0.002386 0.000050 -0.000044 0.000495 0.000092 6 C 0.405835 0.491815 -0.053823 -0.046784 -0.020474 0.000544 7 H 0.451080 -0.039744 0.001958 -0.002537 -0.000026 0.000004 8 C -0.039744 5.307018 0.402826 0.392192 -0.014780 0.000622 9 H 0.001958 0.402826 0.460944 -0.023910 -0.004514 0.000009 10 H -0.002537 0.392192 -0.023910 0.467282 0.000351 -0.000009 11 C -0.000026 -0.014780 -0.004514 0.000351 5.336832 0.398250 12 H 0.000004 0.000622 0.000009 -0.000009 0.398250 0.458527 13 H 0.000000 0.000911 0.000150 -0.000007 0.394854 -0.024309 14 C 0.000492 0.014512 -0.016171 -0.003432 0.475714 -0.046578 15 H -0.000006 -0.009215 -0.001888 -0.000063 -0.050334 0.002180 16 H 0.000091 -0.007758 0.000561 -0.000275 -0.046609 -0.002358 13 14 15 16 1 C -0.009192 -0.014768 0.000911 0.000623 2 H -0.001879 -0.004499 0.000149 0.000009 3 H -0.000065 0.000352 -0.000007 -0.000009 4 C 0.000437 -0.020517 0.000078 0.000544 5 H -0.000006 -0.000026 0.000000 0.000004 6 C 0.000077 -0.025548 0.000437 -0.003321 7 H 0.000000 0.000492 -0.000006 0.000091 8 C 0.000911 0.014512 -0.009215 -0.007758 9 H 0.000150 -0.016171 -0.001888 0.000561 10 H -0.000007 -0.003432 -0.000063 -0.000275 11 C 0.394854 0.475714 -0.050334 -0.046609 12 H -0.024309 -0.046578 0.002180 -0.002358 13 H 0.477571 -0.050324 -0.002298 0.002181 14 C -0.050324 5.336819 0.394863 0.398246 15 H -0.002298 0.394863 0.477582 -0.024297 16 H 0.002181 0.398246 -0.024297 0.458518 Mulliken charges: 1 1 C -0.415189 2 H 0.229754 3 H 0.213957 4 C -0.245278 5 H 0.220121 6 C -0.245278 7 H 0.220122 8 C -0.415159 9 H 0.229786 10 H 0.213901 11 C -0.439114 12 H 0.223856 13 H 0.211899 14 C -0.439135 15 H 0.211907 16 H 0.223850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028522 4 C -0.025157 6 C -0.025156 8 C 0.028528 11 C -0.003359 14 C -0.003377 Electronic spatial extent (au): = 601.4066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4657 Y= 0.0002 Z= 0.0706 Tot= 0.4711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0248 YY= -35.6915 ZZ= -37.3874 XY= -0.0038 XZ= -3.4376 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3236 YY= 3.0097 ZZ= 1.3139 XY= -0.0038 XZ= -3.4376 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0531 YYY= -0.0014 ZZZ= 0.2836 XYY= -2.0026 XXY= -0.0085 XXZ= -2.3338 XZZ= -1.1429 YZZ= 0.0027 YYZ= -1.1223 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.8168 YYYY= -302.0288 ZZZZ= -99.4310 XXXY= -0.0175 XXXZ= -21.4859 YYYX= -0.0336 YYYZ= -0.0194 ZZZX= -5.2031 ZZZY= 0.0022 XXYY= -120.9092 XXZZ= -81.2191 YYZZ= -69.8085 XXYZ= 0.0024 YYXZ= -5.8693 ZZXY= 0.0074 N-N= 2.271867615734D+02 E-N=-9.927514921393D+02 KE= 2.312895277117D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G*|C6H10|JC6613|13-Oct-201 5|0||# opt=modredundant hf/3-21g* geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,0.0893084341,-1.4528107973,-0.625402 4149|H,-0.3243388069,-0.9543997896,-1.4762336285|H,-0.1813952474,-2.48 76817833,-0.5288557668|C,1.167522943,-0.9604206337,0.0281051813|H,1.70 43558633,-1.5987302454,0.7055359516|C,1.4468703316,0.4245845949,0.0673 365781|H,2.182121764,0.7672519035,0.7719969701|C,0.6504179253,1.331206 3983,-0.5456951156|H,0.083810517,1.0796036084,-1.4168516559|H,0.801531 3967,2.383173031,-0.3902902253|C,-1.5891753235,-0.3877994374,0.4518941 446|H,-1.4110719001,-1.0059770082,1.3070211108|H,-2.2702578834,-0.7873 346583,-0.2749364294|C,-1.3211119605,0.9413264136,0.4902556038|H,-1.78 63698254,1.6130134127,-0.205539381|H,-0.927835128,1.3936588909,1.37672 45471||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6046486|RMSD=8.709e- 009|RMSF=3.835e-003|Dipole=-0.1816849,0.0363707,0.0038654|Quadrupole=- 2.0927012,2.0948627,-0.0021615,0.7862344,3.06108,-0.5540256|PG=C01 [X( C6H10)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 15:03:57 2015.