Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6776. 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 12-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauc he HF321-G opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ react_gauche ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.50028 0.12979 -0.13393 H -3.90618 -0.74381 -0.30358 H -5.54859 0.03483 0.05822 C -3.925 1.35649 -0.16243 H -2.87668 1.45145 -0.35458 C -4.78006 2.61381 0.08174 H -4.79091 2.84021 1.12745 H -4.36338 3.43875 -0.45749 C -6.2192 2.358 -0.40307 H -6.8133 3.23159 -0.23342 H -6.20834 2.1316 -1.44879 C -6.8189 1.1707 0.373 H -7.87259 1.12727 0.55395 C -6.01209 0.1809 0.82678 H -4.95839 0.22434 0.64584 H -6.42876 -0.64403 1.36601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.500278 0.129786 -0.133932 2 1 0 -3.906177 -0.743807 -0.303578 3 1 0 -5.548592 0.034831 0.058218 4 6 0 -3.924997 1.356491 -0.162430 5 1 0 -2.876683 1.451446 -0.354580 6 6 0 -4.780057 2.613812 0.081737 7 1 0 -4.790913 2.840210 1.127454 8 1 0 -4.363382 3.438748 -0.457486 9 6 0 -6.219196 2.357996 -0.403072 10 1 0 -6.813296 3.231588 -0.233423 11 1 0 -6.208340 2.131597 -1.448790 12 6 0 -6.818897 1.170703 0.373005 13 1 0 -7.872592 1.127265 0.553945 14 6 0 -6.012085 0.180902 0.826784 15 1 0 -4.958390 0.224340 0.645843 16 1 0 -6.428761 -0.644035 1.366006 --------------------------------------------------------------------- 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 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959266 3.096368 2.148263 2.790944 8 H 3.327561 4.210285 3.641061 2.148263 2.483995 9 C 2.827019 3.870547 2.461624 2.514809 3.463607 10 H 3.870547 4.925448 3.450187 3.444314 4.322095 11 H 2.941697 3.857385 2.665102 2.732978 3.572092 12 C 2.591620 3.550642 1.732909 2.948875 4.018613 13 H 3.583385 4.468637 2.615366 4.018613 5.088185 14 C 1.791968 2.562744 0.909317 2.591620 3.583385 15 H 0.909316 1.716351 0.854140 1.732909 2.615366 16 H 2.562744 3.026697 1.716353 3.550642 4.468637 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.463607 3.572092 4.322095 2.272510 2.483995 14 C 2.827019 2.941697 3.870547 2.509019 3.327561 15 H 2.461624 2.665103 3.450187 2.691159 3.641061 16 H 3.870547 3.857384 4.925447 3.490808 4.210284 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828513 -1.180886 -0.341108 2 1 0 1.388139 -2.054538 -0.602740 3 1 0 -0.241098 -1.207384 -0.352506 4 6 0 1.474430 -0.040809 0.004698 5 1 0 2.544041 -0.014311 0.016095 6 6 0 0.668987 1.216595 0.381255 7 1 0 0.479368 1.216595 1.434320 8 1 0 1.228613 2.090247 0.119621 9 6 0 -0.668988 1.216595 -0.381255 10 1 0 -1.228614 2.090246 -0.119621 11 1 0 -0.479369 1.216595 -1.434320 12 6 0 -1.474430 -0.040810 -0.004698 13 1 0 -2.544041 -0.014313 -0.016095 14 6 0 -0.828512 -1.180887 0.341108 15 1 0 0.241099 -1.207385 0.352505 16 1 0 -1.388137 -2.054539 0.602742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8731382 4.5373043 2.6292969 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 243.2857636864 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= 4.57D-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=4724934. 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) = -231.009838804 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.9921 ********************************************************************** 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 -- -11.18653 -11.18526 -11.15849 -11.15833 -11.15564 Alpha occ. eigenvalues -- -11.15549 -1.34979 -1.05997 -1.02743 -0.87233 Alpha occ. eigenvalues -- -0.85747 -0.71851 -0.69770 -0.64903 -0.63376 Alpha occ. eigenvalues -- -0.59606 -0.56357 -0.54261 -0.50728 -0.47484 Alpha occ. eigenvalues -- -0.46132 -0.34354 -0.17398 Alpha virt. eigenvalues -- 0.13213 0.13346 0.26653 0.31142 0.31955 Alpha virt. eigenvalues -- 0.34569 0.34881 0.36352 0.38634 0.40039 Alpha virt. eigenvalues -- 0.40565 0.45173 0.45474 0.50355 0.53253 Alpha virt. eigenvalues -- 0.54805 0.65605 0.85052 0.86573 0.89097 Alpha virt. eigenvalues -- 0.93940 0.98232 1.02345 1.02797 1.05461 Alpha virt. eigenvalues -- 1.05635 1.07861 1.15385 1.15972 1.18150 Alpha virt. eigenvalues -- 1.21545 1.29059 1.30634 1.31128 1.34095 Alpha virt. eigenvalues -- 1.38706 1.39279 1.43418 1.43899 1.45529 Alpha virt. eigenvalues -- 1.53896 1.57538 1.66713 1.69130 1.74944 Alpha virt. eigenvalues -- 1.93982 1.98864 1.99296 2.35162 2.37751 Alpha virt. eigenvalues -- 2.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.670530 0.337461 0.656749 0.526017 -0.041535 -0.131918 2 H 0.337461 0.400725 -0.033573 -0.028927 -0.003487 0.002787 3 H 0.656749 -0.033573 0.989373 -0.005553 0.002209 -0.013654 4 C 0.526017 -0.028927 -0.005553 5.484744 0.412172 0.309623 5 H -0.041535 -0.003487 0.002209 0.412172 0.422575 -0.025382 6 C -0.131918 0.002787 -0.013654 0.309623 -0.025382 5.473727 7 H -0.004262 0.000050 -0.000915 -0.057976 0.000319 0.391505 8 H 0.004917 -0.000079 0.000388 -0.040888 -0.000976 0.377190 9 C 0.030684 -0.000568 0.020809 -0.103940 0.002461 0.210389 10 H -0.001362 0.000008 -0.000690 0.004551 -0.000044 -0.033481 11 H 0.011675 -0.000124 0.004336 -0.007446 0.000196 -0.054040 12 C -0.108051 0.002212 -0.146138 0.023437 -0.000165 -0.103940 13 H -0.000621 0.000002 -0.002575 -0.000165 0.000000 0.002461 14 C -0.797756 0.025018 -0.481884 -0.108051 -0.000621 0.030684 15 H -0.481886 0.021145 -0.459111 -0.146138 -0.002574 0.020809 16 H 0.025018 -0.001514 0.021145 0.002212 0.000002 -0.000568 7 8 9 10 11 12 1 C -0.004262 0.004917 0.030684 -0.001362 0.011675 -0.108051 2 H 0.000050 -0.000079 -0.000568 0.000008 -0.000124 0.002212 3 H -0.000915 0.000388 0.020809 -0.000690 0.004336 -0.146138 4 C -0.057976 -0.040888 -0.103940 0.004551 -0.007446 0.023437 5 H 0.000319 -0.000976 0.002461 -0.000044 0.000196 -0.000165 6 C 0.391505 0.377190 0.210389 -0.033481 -0.054040 -0.103940 7 H 0.503204 -0.025563 -0.054040 0.000467 0.002980 -0.007446 8 H -0.025563 0.502183 -0.033481 -0.003746 0.000467 0.004551 9 C -0.054040 -0.033481 5.473727 0.377189 0.391505 0.309623 10 H 0.000467 -0.003746 0.377189 0.502183 -0.025563 -0.040888 11 H 0.002980 0.000467 0.391505 -0.025563 0.503203 -0.057976 12 C -0.007446 0.004551 0.309623 -0.040888 -0.057976 5.484744 13 H 0.000196 -0.000044 -0.025382 -0.000976 0.000319 0.412172 14 C 0.011675 -0.001362 -0.131918 0.004917 -0.004262 0.526017 15 H 0.004336 -0.000690 -0.013654 0.000388 -0.000915 -0.005553 16 H -0.000124 0.000008 0.002787 -0.000079 0.000050 -0.028927 13 14 15 16 1 C -0.000621 -0.797756 -0.481886 0.025018 2 H 0.000002 0.025018 0.021145 -0.001514 3 H -0.002575 -0.481884 -0.459111 0.021145 4 C -0.000165 -0.108051 -0.146138 0.002212 5 H 0.000000 -0.000621 -0.002574 0.000002 6 C 0.002461 0.030684 0.020809 -0.000568 7 H 0.000196 0.011675 0.004336 -0.000124 8 H -0.000044 -0.001362 -0.000690 0.000008 9 C -0.025382 -0.131918 -0.013654 0.002787 10 H -0.000976 0.004917 0.000388 -0.000079 11 H 0.000319 -0.004262 -0.000915 0.000050 12 C 0.412172 0.526017 -0.005553 -0.028927 13 H 0.422575 -0.041535 0.002209 -0.003487 14 C -0.041535 6.670528 0.656749 0.337461 15 H 0.002209 0.656749 0.989374 -0.033573 16 H -0.003487 0.337461 -0.033573 0.400725 Mulliken charges: 1 1 C -0.695659 2 H 0.278866 3 H 0.449083 4 C -0.263672 5 H 0.234849 6 C -0.456191 7 H 0.235596 8 H 0.217125 9 C -0.456191 10 H 0.217125 11 H 0.235596 12 C -0.263672 13 H 0.234850 14 C -0.695658 15 H 0.449084 16 H 0.278866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032291 4 C -0.028822 6 C -0.003469 9 C -0.003469 12 C -0.028822 14 C 0.032291 Electronic spatial extent (au): = 535.4756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9279 Z= 0.0000 Tot= 0.9279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8401 YY= -34.6378 ZZ= -42.9382 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6320 YY= 3.8342 ZZ= -4.4662 XY= 0.0000 XZ= 0.0321 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.1372 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3098 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3443 YYZ= 0.0000 XYZ= 1.9979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.2872 YYYY= -294.5710 ZZZZ= -82.1808 XXXY= 0.0000 XXXZ= -3.0039 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.9643 ZZZY= 0.0000 XXYY= -99.2796 XXZZ= -77.8033 YYZZ= -68.8507 XXYZ= 0.0000 YYXZ= -5.9512 ZZXY= 0.0000 N-N= 2.432857636864D+02 E-N=-1.024390556485D+03 KE= 2.328571923954D+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 0.300468812 -0.031825440 -0.378962643 2 1 -0.005406671 -0.008948198 0.009854899 3 1 0.064066481 -0.113613185 -0.418781655 4 6 -0.000846457 0.032155530 -0.026263754 5 1 0.002486742 -0.001813439 0.010668763 6 6 0.019402049 -0.025688197 -0.019886629 7 1 -0.002196019 0.003028238 0.012190328 8 1 0.008095993 0.010205945 -0.001501316 9 6 -0.014784921 -0.018512610 0.029504008 10 1 -0.010008349 0.008101402 -0.002482077 11 1 0.002076535 -0.001884463 -0.012439187 12 6 -0.006646989 0.039582416 0.010654685 13 1 -0.001619188 -0.006491861 -0.008861649 14 6 -0.304267169 0.068195812 0.371047988 15 1 -0.058305832 0.058456286 0.430784088 16 1 0.007484982 -0.010948237 -0.005525849 ------------------------------------------------------------------- Cartesian Forces: Max 0.430784088 RMS 0.134027059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.127892841 RMS 0.434912005 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.52774746D+00 EMin= 2.36824052D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.29431938 RMS(Int)= 0.01496902 Iteration 2 RMS(Cart)= 0.03331832 RMS(Int)= 0.00078907 Iteration 3 RMS(Cart)= 0.00049220 RMS(Int)= 0.00077606 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00077606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 R2 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R3 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R4 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R5 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R6 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R7 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R8 2.91018 0.08227 0.00000 0.00887 0.00887 2.91905 R9 2.02201 0.01178 0.00000 0.00124 0.00124 2.02325 R10 2.02201 0.01258 0.00000 0.00133 0.00133 2.02333 R11 2.91018 0.42898 0.00000 0.04627 0.04627 2.95645 R12 2.02201 0.00036 0.00000 0.00004 0.00004 2.02204 R13 2.56096 -0.02927 0.00000 -0.00296 -0.00296 2.55800 R14 2.02201 -0.12789 0.00000 -0.01349 -0.01349 2.00852 R15 2.02201 0.00274 0.00000 0.00029 0.00029 2.02230 A1 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 A2 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A3 2.09440 0.19638 0.00000 0.02190 0.02169 2.11608 A4 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A5 2.09440 1.10515 0.00000 0.12128 0.12112 2.21551 A6 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A7 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A8 1.91063 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A9 1.91063 0.67213 0.00000 0.07388 0.07378 1.98441 A10 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A11 1.91063 -0.53485 0.00000 -0.05929 -0.06081 1.84982 A12 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A13 1.91063 0.17545 0.00000 0.02000 0.02138 1.93202 A14 1.91063 -0.53486 0.00000 -0.05929 -0.06081 1.84982 A15 1.91063 0.67213 0.00000 0.07388 0.07378 1.98441 A16 1.91063 0.08765 0.00000 0.00923 0.00979 1.92042 A17 1.91063 -0.79359 0.00000 -0.08917 -0.08897 1.82166 A18 1.91063 0.39322 0.00000 0.04535 0.04623 1.95686 A19 2.09440 -0.55142 0.00000 -0.06051 -0.06068 2.03372 A20 2.09440 1.10515 0.00000 0.12128 0.12112 2.21551 A21 2.09440 -0.55373 0.00000 -0.06077 -0.06093 2.03346 A22 2.09440 0.19639 0.00000 0.02190 0.02169 2.11608 A23 2.09440 -0.08742 0.00000 -0.00975 -0.00996 2.08443 A24 2.09440 -0.10897 0.00000 -0.01215 -0.01237 2.08203 D1 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 D2 -3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D3 -3.14159 0.49354 0.00000 0.05718 0.05717 -3.08442 D4 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D5 1.57080 0.57060 0.00000 0.06649 0.06779 1.63858 D6 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D7 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D8 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D9 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D10 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D11 3.14159 0.67499 0.00000 0.07804 0.07746 -3.06414 D12 -1.04720 0.56224 0.00000 0.06528 0.06497 -0.98223 D13 1.04720 1.12789 0.00000 0.12976 0.12796 1.17516 D14 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D15 3.14159 -0.00341 0.00000 0.00080 0.00197 -3.13962 D16 -1.04720 0.56224 0.00000 0.06528 0.06497 -0.98223 D17 -1.04720 0.22208 0.00000 0.02633 0.02695 -1.02025 D18 1.04720 0.10933 0.00000 0.01357 0.01446 1.06166 D19 3.14159 0.67499 0.00000 0.07804 0.07746 -3.06414 D20 2.61799 0.27165 0.00000 0.03105 0.02916 2.64716 D21 -0.52360 0.57328 0.00000 0.06609 0.06421 -0.45939 D22 0.52360 0.13115 0.00000 0.01592 0.01651 0.54011 D23 -2.61799 0.43277 0.00000 0.05096 0.05155 -2.56644 D24 -1.57080 0.26898 0.00000 0.03145 0.03274 -1.53805 D25 1.57080 0.57060 0.00000 0.06649 0.06779 1.63858 D26 0.00000 0.19192 0.00000 0.02213 0.02213 0.02213 D27 -3.14159 -0.14273 0.00000 -0.01659 -0.01658 3.12501 D28 3.14159 0.49354 0.00000 0.05718 0.05717 -3.08442 D29 0.00000 0.15890 0.00000 0.01846 0.01846 0.01846 Item Value Threshold Converged? Maximum Force 1.127893 0.000450 NO RMS Force 0.434912 0.000300 NO Maximum Displacement 1.006574 0.001800 NO RMS Displacement 0.318617 0.001200 NO Predicted change in Energy=-1.440698D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.150265 0.081953 -0.379265 2 1 0 -3.397217 -0.639393 -0.619693 3 1 0 -5.158274 -0.236084 -0.267695 4 6 0 -3.809311 1.387102 -0.266741 5 1 0 -2.782751 1.629737 -0.446314 6 6 0 -4.764112 2.583926 0.055105 7 1 0 -4.791308 2.807783 1.101791 8 1 0 -4.347826 3.408891 -0.485678 9 6 0 -6.230057 2.339204 -0.365849 10 1 0 -6.823848 3.213540 -0.194807 11 1 0 -6.202654 2.113372 -1.412105 12 6 0 -6.942721 1.218000 0.460364 13 1 0 -8.003725 1.305106 0.568191 14 6 0 -6.355976 0.170123 1.084870 15 1 0 -5.301176 0.040216 1.070765 16 1 0 -6.961417 -0.521602 1.632762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070153 0.000000 3 H 1.062863 1.840620 0.000000 4 C 1.353634 2.097875 2.110553 0.000000 5 H 2.066452 2.357239 3.025938 1.070020 0.000000 6 C 2.612538 3.565605 2.865663 1.564487 2.255591 7 H 3.167745 4.097562 3.357868 2.203527 2.796198 8 H 3.334496 4.160555 3.740346 2.103702 2.369894 9 C 3.069347 4.118429 2.791140 2.603138 3.520473 10 H 4.121760 5.173724 3.831365 3.525405 4.347660 11 H 3.066874 4.009502 2.814311 2.750894 3.586417 12 C 3.129439 4.145724 2.414267 3.221108 4.277493 13 H 4.152461 5.139266 3.342239 4.277493 5.328524 14 C 2.648891 3.509288 1.851736 3.129440 4.152461 15 H 1.851735 2.635256 1.374131 2.414267 3.342240 16 H 3.509289 4.217932 2.635258 4.145725 5.139267 6 7 8 9 10 6 C 0.000000 7 H 1.070702 0.000000 8 H 1.070657 1.754442 0.000000 9 C 1.544696 2.107968 2.168267 0.000000 10 H 2.168267 2.444795 2.500690 1.070657 0.000000 11 H 2.107968 2.965430 2.444795 1.070702 1.754442 12 C 2.603138 2.750894 3.525405 1.564487 2.103702 13 H 3.520473 3.586417 4.347660 2.255591 2.369894 14 C 3.069348 3.066875 4.121760 2.612538 3.334497 15 H 2.791140 2.814312 3.831366 2.865663 3.740346 16 H 4.118429 4.009502 5.173724 3.565605 4.160555 11 12 13 14 15 11 H 0.000000 12 C 2.203527 0.000000 13 H 2.796198 1.070020 0.000000 14 C 3.167745 1.353634 2.066451 0.000000 15 H 3.357868 2.110553 3.025938 1.062863 0.000000 16 H 4.097563 2.097875 2.357239 1.070153 1.840620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.266591 -1.207749 -0.387174 2 1 0 2.030508 -1.934573 -0.569885 3 1 0 0.259338 -1.438152 -0.636242 4 6 0 1.606456 0.002548 0.114821 5 1 0 2.648635 0.172152 0.288140 6 6 0 0.643069 1.194843 0.427767 7 1 0 0.318527 1.193827 1.448097 8 1 0 1.228982 2.068891 0.230147 9 6 0 -0.643068 1.194843 -0.427766 10 1 0 -1.228981 2.068891 -0.230147 11 1 0 -0.318527 1.193827 -1.448097 12 6 0 -1.606456 0.002548 -0.114821 13 1 0 -2.648635 0.172153 -0.288140 14 6 0 -1.266591 -1.207748 0.387174 15 1 0 -0.259339 -1.438152 0.636241 16 1 0 -2.030510 -1.934572 0.569887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7311211 3.3585304 2.2093629 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 226.8094261968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauche HF321-G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998910 0.000000 0.046686 0.000000 Ang= 5.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724208. 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) = -231.627572215 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030970213 0.043204869 -0.029246464 2 1 0.002117203 -0.002749788 -0.001494727 3 1 0.022851613 -0.008225265 -0.035342852 4 6 -0.024332648 -0.030235883 0.001619281 5 1 0.003736156 0.006055097 0.004524069 6 6 0.005813807 -0.029915476 -0.008230467 7 1 0.010271714 0.001443133 0.010653238 8 1 -0.001858494 0.012692649 -0.001808944 9 6 -0.000141686 -0.024385198 0.020045383 10 1 -0.000763264 0.012405997 -0.003652132 11 1 -0.009887186 -0.005124288 -0.009852279 12 6 0.029869455 -0.022769300 0.009913831 13 1 -0.004660136 0.002790566 -0.006448678 14 6 -0.040117177 0.044360768 0.010193561 15 1 -0.022274651 0.002702527 0.036544568 16 1 -0.001594920 -0.002250410 0.002582611 ------------------------------------------------------------------- Cartesian Forces: Max 0.044360768 RMS 0.018819101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130216479 RMS 0.047380261 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.18D-01 DEPred=-1.44D+00 R= 4.29D-01 Trust test= 4.29D-01 RLast= 4.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.368 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.22344. Iteration 1 RMS(Cart)= 0.34560075 RMS(Int)= 0.02039788 Iteration 2 RMS(Cart)= 0.04638845 RMS(Int)= 0.00208874 Iteration 3 RMS(Cart)= 0.00113287 RMS(Int)= 0.00205892 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00205892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 R2 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R3 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R4 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R5 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R6 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R7 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R8 2.91905 0.02965 0.01086 0.00000 0.01086 2.92991 R9 2.02325 0.00997 0.00152 0.00000 0.00152 2.02477 R10 2.02333 0.01046 0.00162 0.00000 0.00162 2.02496 R11 2.95645 0.02774 0.05661 0.00000 0.05661 3.01306 R12 2.02204 0.00420 0.00005 0.00000 0.00005 2.02209 R13 2.55800 -0.03967 -0.00362 0.00000 -0.00362 2.55438 R14 2.00852 -0.02292 -0.01650 0.00000 -0.01650 1.99202 R15 2.02230 0.00368 0.00035 0.00000 0.00035 2.02265 A1 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 A2 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A3 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A4 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A5 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A6 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A7 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A8 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A9 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A10 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A11 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A12 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A13 1.93202 -0.00820 0.02616 0.00000 0.02984 1.96185 A14 1.84982 -0.05080 -0.07440 0.00000 -0.07821 1.77162 A15 1.98441 0.11518 0.09027 0.00000 0.08925 2.07366 A16 1.92042 0.01399 0.01197 0.00000 0.01392 1.93434 A17 1.82166 -0.08347 -0.10885 0.00000 -0.10783 1.71383 A18 1.95686 0.01422 0.05656 0.00000 0.05851 2.01537 A19 2.03372 -0.07037 -0.07423 0.00000 -0.07458 1.95914 A20 2.21551 0.13022 0.14818 0.00000 0.14784 2.36335 A21 2.03346 -0.06044 -0.07455 0.00000 -0.07490 1.95857 A22 2.11608 0.02601 0.02654 0.00000 0.02598 2.14206 A23 2.08443 -0.01292 -0.01219 0.00000 -0.01275 2.07168 A24 2.08203 -0.01394 -0.01513 0.00000 -0.01569 2.06634 D1 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 D2 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D3 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 D4 0.02213 0.01428 0.02708 0.00000 0.02706 0.04920 D5 1.63858 0.06029 0.08293 0.00000 0.08647 1.72506 D6 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D7 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D8 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D9 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D10 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D11 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97095 D12 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D13 1.17516 0.10558 0.15656 0.00000 0.15176 1.32692 D14 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D15 -3.13962 -0.00392 0.00242 0.00000 0.00558 -3.13404 D16 -0.98223 0.05083 0.07949 0.00000 0.07867 -0.90356 D17 -1.02025 0.03175 0.03297 0.00000 0.03460 -0.98565 D18 1.06166 0.01392 0.01769 0.00000 0.02009 1.08175 D19 -3.06414 0.06866 0.09476 0.00000 0.09318 -2.97095 D20 2.64716 0.00988 0.03568 0.00000 0.03072 2.67788 D21 -0.45939 0.03272 0.07856 0.00000 0.07359 -0.38580 D22 0.54011 0.01088 0.02019 0.00000 0.02162 0.56172 D23 -2.56644 0.03372 0.06307 0.00000 0.06449 -2.50195 D24 -1.53805 0.03745 0.04006 0.00000 0.04360 -1.49445 D25 1.63858 0.06029 0.08293 0.00000 0.08647 1.72506 D26 0.02213 0.01428 0.02708 0.00000 0.02706 0.04920 D27 3.12501 -0.01189 -0.02029 0.00000 -0.02026 3.10475 D28 -3.08442 0.03729 0.06995 0.00000 0.06992 -3.01450 D29 0.01846 0.01112 0.02258 0.00000 0.02260 0.04106 Item Value Threshold Converged? Maximum Force 0.130216 0.000450 NO RMS Force 0.047380 0.000300 NO Maximum Displacement 1.149054 0.001800 NO RMS Displacement 0.379032 0.001200 NO Predicted change in Energy=-7.867606D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.734025 0.068781 -0.680580 2 1 0 -2.834296 -0.429653 -0.976686 3 1 0 -4.636800 -0.475230 -0.696099 4 6 0 -3.681249 1.389309 -0.396746 5 1 0 -2.703777 1.797153 -0.549082 6 6 0 -4.740900 2.503000 0.026438 7 1 0 -4.785351 2.722294 1.074377 8 1 0 -4.323007 3.326023 -0.517648 9 6 0 -6.238045 2.274393 -0.305471 10 1 0 -6.833169 3.148042 -0.130556 11 1 0 -6.192789 2.047391 -1.351733 12 6 0 -7.074162 1.248142 0.583331 13 1 0 -8.118535 1.480759 0.596312 14 6 0 -6.773975 0.200133 1.382521 15 1 0 -5.783086 -0.099382 1.581578 16 1 0 -7.569470 -0.299282 1.895746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070340 0.000000 3 H 1.054131 1.824782 0.000000 4 C 1.351717 2.088608 2.116410 0.000000 5 H 2.016425 2.271243 2.986958 1.070045 0.000000 6 C 2.727470 3.638936 3.066390 1.594444 2.231437 7 H 3.350565 4.236537 3.657978 2.271583 2.797222 8 H 3.314072 4.065966 3.818355 2.043852 2.227181 9 C 3.357908 4.398625 3.205776 2.707196 3.574655 10 H 4.403302 5.432018 4.274572 3.619198 4.364853 11 H 3.226587 4.189974 3.035552 2.766388 3.588882 12 C 3.760968 4.819244 3.247719 3.534450 4.547971 13 H 4.779965 5.834997 4.197463 4.547970 5.543613 14 C 3.676267 4.635036 3.056843 3.760968 4.779966 15 H 3.056843 3.917800 2.577410 3.247720 4.197464 16 H 4.635037 5.539832 3.917801 4.819245 5.834997 6 7 8 9 10 6 C 0.000000 7 H 1.071561 0.000000 8 H 1.071461 1.764311 0.000000 9 C 1.550441 2.053026 2.195066 0.000000 10 H 2.195066 2.413852 2.546062 1.071461 0.000000 11 H 2.053026 2.884854 2.413852 1.071561 1.764311 12 C 2.707196 2.766389 3.619198 1.594444 2.043852 13 H 3.574655 3.588882 4.364853 2.231437 2.227181 14 C 3.357909 3.226588 4.403302 2.727470 3.314072 15 H 3.205777 3.035553 4.274574 3.066391 3.818355 16 H 4.398626 4.189974 5.432019 3.638936 4.065966 11 12 13 14 15 11 H 0.000000 12 C 2.271583 0.000000 13 H 2.797222 1.070045 0.000000 14 C 3.350565 1.351717 2.016425 0.000000 15 H 3.657978 2.116410 2.986958 1.054131 0.000000 16 H 4.236537 2.088608 2.271243 1.070340 1.824782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.799588 -1.188292 -0.374453 2 1 0 2.737668 -1.701544 -0.421434 3 1 0 0.966337 -1.622165 -0.852615 4 6 0 1.754769 0.029982 0.209447 5 1 0 2.720101 0.359408 0.532879 6 6 0 0.627641 1.130678 0.455011 7 1 0 0.184395 1.126713 1.430593 8 1 0 1.233371 2.003374 0.315286 9 6 0 -0.627640 1.130678 -0.455011 10 1 0 -1.233370 2.003374 -0.315286 11 1 0 -0.184395 1.126713 -1.430592 12 6 0 -1.754769 0.029983 -0.209447 13 1 0 -2.720101 0.359409 -0.532879 14 6 0 -1.799589 -1.188292 0.374453 15 1 0 -0.966338 -1.622166 0.852614 16 1 0 -2.737669 -1.701542 0.421436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9186204 2.3813283 1.7873176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3047373745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauche HF321-G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999174 0.000000 0.040642 0.000000 Ang= 4.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. 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) = -231.652175961 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0032 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 -0.006310362 0.053152389 0.006749906 2 1 0.000157780 -0.002701855 -0.001173851 3 1 -0.011459626 -0.010078472 0.004291509 4 6 -0.012789454 -0.027246308 0.002925710 5 1 0.004014116 0.009829584 0.007253805 6 6 0.004207240 -0.033952048 0.000370398 7 1 0.023872308 -0.000617815 0.011211273 8 1 -0.011488429 0.017479832 0.000030862 9 6 0.002598077 -0.031196990 0.013804963 10 1 0.007802050 0.017810678 -0.007709531 11 1 -0.022776484 -0.009872777 -0.008928688 12 6 0.018030214 -0.022924891 0.007990785 13 1 -0.005560248 0.004972127 -0.010474363 14 6 -0.004023054 0.045770752 -0.028274037 15 1 0.013397448 -0.008471309 -0.000255311 16 1 0.000328425 -0.001952897 0.002186570 ------------------------------------------------------------------- Cartesian Forces: Max 0.053152389 RMS 0.016525859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040824895 RMS 0.014947955 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00319 0.01221 0.01273 Eigenvalues --- 0.02681 0.02692 0.02705 0.02778 0.03436 Eigenvalues --- 0.03848 0.05218 0.05238 0.09948 0.09951 Eigenvalues --- 0.13223 0.14311 0.15973 0.15983 0.15997 Eigenvalues --- 0.16000 0.16000 0.16126 0.21607 0.22009 Eigenvalues --- 0.22052 0.28015 0.28462 0.28519 0.36929 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53885 Eigenvalues --- 0.53930 1.00333 RFO step: Lambda=-3.28539137D-02 EMin= 2.36434049D-03 Quartic linear search produced a step of -0.49824. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.15333927 RMS(Int)= 0.00905969 Iteration 2 RMS(Cart)= 0.01103098 RMS(Int)= 0.00165283 Iteration 3 RMS(Cart)= 0.00008842 RMS(Int)= 0.00165216 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00165216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 R2 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R3 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R4 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R5 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R6 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R7 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R8 2.92991 -0.00182 -0.00541 0.02733 0.02192 2.95183 R9 2.02477 0.00893 -0.00076 0.01934 0.01859 2.04336 R10 2.02496 0.00985 -0.00081 0.02079 0.01998 2.04494 R11 3.01306 -0.03889 -0.02821 -0.07365 -0.10186 2.91120 R12 2.02209 0.00638 -0.00002 0.01153 0.01150 2.03359 R13 2.55438 -0.04082 0.00180 -0.05985 -0.05805 2.49633 R14 1.99202 0.01495 0.00822 0.00549 0.01371 2.00573 R15 2.02265 0.00172 -0.00018 0.00557 0.00540 2.02805 A1 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 A2 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A3 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A4 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A5 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A6 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A7 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A8 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A9 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A10 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A11 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A12 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A13 1.96185 -0.01022 -0.01487 -0.09910 -0.11319 1.84866 A14 1.77162 0.02929 0.03897 0.10305 0.14525 1.91687 A15 2.07366 -0.02440 -0.04447 0.05641 0.01138 2.08504 A16 1.93434 -0.00816 -0.00693 -0.03639 -0.03940 1.89494 A17 1.71383 0.02356 0.05373 0.02814 0.08195 1.79578 A18 2.01537 -0.01324 -0.02915 -0.07334 -0.10492 1.91045 A19 1.95914 0.00434 0.03716 -0.03069 0.00607 1.96521 A20 2.36335 -0.02772 -0.07366 -0.00355 -0.07759 2.28576 A21 1.95857 0.02340 0.03732 0.03666 0.07359 2.03216 A22 2.14206 0.00059 -0.01294 0.02088 0.00730 2.14936 A23 2.07168 0.00223 0.00635 -0.00418 0.00153 2.07321 A24 2.06634 -0.00252 0.00782 -0.01294 -0.00577 2.06057 D1 0.04106 -0.00086 -0.01126 -0.03255 -0.04433 -0.00327 D2 3.10475 0.00013 0.01009 0.01067 0.02130 3.12605 D3 -3.01450 -0.00480 -0.03484 -0.08380 -0.11917 -3.13366 D4 0.04920 -0.00382 -0.01348 -0.04058 -0.05354 -0.00434 D5 1.72506 0.00305 -0.04309 0.03148 -0.01331 1.71175 D6 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55903 D7 -0.38580 -0.00539 -0.03667 -0.09931 -0.13287 -0.51867 D8 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D9 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D10 2.67788 -0.00379 -0.01530 -0.05393 -0.06686 2.61102 D11 -2.97095 -0.00368 -0.04643 0.09513 0.05132 -2.91964 D12 -0.90356 -0.00094 -0.03920 0.06703 0.02701 -0.87655 D13 1.32692 -0.01023 -0.07561 0.09604 0.02399 1.35091 D14 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13609 D15 -3.13404 0.00836 -0.00278 0.03803 0.03003 -3.10401 D16 -0.90356 -0.00094 -0.03920 0.06703 0.02701 -0.87655 D17 -0.98565 0.00288 -0.01724 0.09423 0.07864 -0.90700 D18 1.08175 0.00562 -0.01001 0.06613 0.05434 1.13609 D19 -2.97095 -0.00368 -0.04643 0.09513 0.05132 -2.91964 D20 2.67788 -0.00379 -0.01531 -0.05393 -0.06686 2.61102 D21 -0.38580 -0.00539 -0.03667 -0.09931 -0.13287 -0.51867 D22 0.56172 0.00399 -0.01077 0.02075 0.00894 0.57067 D23 -2.50195 0.00240 -0.03213 -0.02463 -0.05707 -2.55903 D24 -1.49445 0.00464 -0.02172 0.07686 0.05271 -1.44174 D25 1.72506 0.00305 -0.04309 0.03148 -0.01331 1.71175 D26 0.04920 -0.00382 -0.01348 -0.04058 -0.05354 -0.00434 D27 3.10475 0.00013 0.01009 0.01068 0.02130 3.12605 D28 -3.01450 -0.00480 -0.03484 -0.08380 -0.11917 -3.13366 D29 0.04106 -0.00086 -0.01126 -0.03254 -0.04433 -0.00327 Item Value Threshold Converged? Maximum Force 0.040825 0.000450 NO RMS Force 0.014948 0.000300 NO Maximum Displacement 0.639868 0.001800 NO RMS Displacement 0.154978 0.001200 NO Predicted change in Energy=-7.164395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.805143 0.105866 -0.533904 2 1 0 -2.946487 -0.452357 -0.854600 3 1 0 -4.707757 -0.423957 -0.357495 4 6 0 -3.695497 1.414329 -0.389181 5 1 0 -2.731240 1.840964 -0.604240 6 6 0 -4.731491 2.474330 0.030803 7 1 0 -4.614092 2.695961 1.083472 8 1 0 -4.432558 3.343030 -0.539463 9 6 0 -6.241412 2.245227 -0.297253 10 1 0 -6.730172 3.193774 -0.122392 11 1 0 -6.354928 1.986409 -1.341830 12 6 0 -7.064823 1.270109 0.565542 13 1 0 -8.102657 1.547851 0.627340 14 6 0 -6.705343 0.186861 1.230664 15 1 0 -5.709170 -0.178985 1.249137 16 1 0 -7.449866 -0.347541 1.789100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073196 0.000000 3 H 1.061388 1.830298 0.000000 4 C 1.321000 2.064497 2.098802 0.000000 5 H 2.041759 2.316966 3.016185 1.076132 0.000000 6 C 2.605117 3.540575 2.924279 1.540543 2.192131 7 H 3.158938 4.055728 3.437884 2.157568 2.669180 8 H 3.297409 4.088114 3.781407 2.070201 2.270436 9 C 3.250889 4.294663 3.079005 2.679651 3.546686 10 H 4.273208 5.305343 4.151315 3.528010 4.248968 11 H 3.269646 4.219294 3.080901 2.882254 3.700852 12 C 3.631770 4.684483 3.045918 3.504946 4.524843 13 H 4.679362 5.725650 4.047626 4.524843 5.518589 14 C 3.395795 4.345794 2.624062 3.631770 4.679362 15 H 2.624061 3.483226 1.908955 3.045918 4.047626 16 H 4.345795 5.223080 3.483227 4.684483 5.725650 6 7 8 9 10 6 C 0.000000 7 H 1.082134 0.000000 8 H 1.081297 1.756579 0.000000 9 C 1.562040 2.181223 2.129740 0.000000 10 H 2.129740 2.485904 2.339926 1.081297 0.000000 11 H 2.181223 3.068560 2.485904 1.082134 1.756579 12 C 2.679651 2.882254 3.528010 1.540543 2.070201 13 H 3.546686 3.700851 4.248967 2.192131 2.270436 14 C 3.250889 3.269646 4.273208 2.605117 3.297409 15 H 3.079006 3.080902 4.151315 2.924279 3.781407 16 H 4.294663 4.219293 5.305343 3.540576 4.088114 11 12 13 14 15 11 H 0.000000 12 C 2.157569 0.000000 13 H 2.669180 1.076132 0.000000 14 C 3.158938 1.321000 2.041759 0.000000 15 H 3.437884 2.098802 3.016185 1.061388 0.000000 16 H 4.055729 2.064497 2.316966 1.073196 1.830298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.664820 -1.177493 -0.333512 2 1 0 2.568636 -1.739493 -0.471432 3 1 0 0.745405 -1.638187 -0.596154 4 6 0 1.746811 0.052701 0.140767 5 1 0 2.735115 0.415003 0.364489 6 6 0 0.653544 1.099480 0.427637 7 1 0 0.403418 1.080352 1.480294 8 1 0 1.151174 2.034195 0.208833 9 6 0 -0.653544 1.099480 -0.427637 10 1 0 -1.151174 2.034195 -0.208832 11 1 0 -0.403418 1.080352 -1.480294 12 6 0 -1.746810 0.052701 -0.140767 13 1 0 -2.735115 0.415003 -0.364489 14 6 0 -1.664820 -1.177493 0.333512 15 1 0 -0.745404 -1.638187 0.596153 16 1 0 -2.568636 -1.739493 0.471433 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1373868 2.5788582 1.8899560 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7611170969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauche HF321-G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.000000 -0.014592 0.000000 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723759. 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) = -231.675000985 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003873798 0.013187869 -0.001817978 2 1 -0.001658320 -0.003638023 0.000377363 3 1 -0.003817578 -0.004319472 -0.002964027 4 6 -0.006489180 -0.001899792 0.002051541 5 1 0.000707846 0.002217446 0.001869138 6 6 0.001627769 -0.016157254 -0.011100805 7 1 0.000023244 0.000878255 0.001622582 8 1 -0.002340950 0.007549714 0.003813159 9 6 0.001118661 -0.010134979 0.016821567 10 1 0.000966038 0.005612641 -0.006677088 11 1 -0.000126444 0.000109744 -0.001837551 12 6 0.006818525 -0.001253199 -0.001365495 13 1 -0.001050712 0.001064984 -0.002583298 14 6 -0.006475450 0.011718752 -0.003601364 15 1 0.004464223 -0.001871373 0.004311112 16 1 0.002358530 -0.003065314 0.001081144 ------------------------------------------------------------------- Cartesian Forces: Max 0.016821567 RMS 0.005688337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009415317 RMS 0.003683966 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.28D-02 DEPred=-7.16D-03 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 5.0454D-01 1.5761D+00 Trust test= 3.19D+00 RLast= 5.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00363 0.01248 0.01251 Eigenvalues --- 0.02681 0.02682 0.02682 0.02772 0.03245 Eigenvalues --- 0.04373 0.05147 0.05258 0.10259 0.10279 Eigenvalues --- 0.13483 0.14515 0.15911 0.15999 0.16000 Eigenvalues --- 0.16000 0.16106 0.16902 0.20641 0.22000 Eigenvalues --- 0.22165 0.27781 0.28519 0.29096 0.36596 Eigenvalues --- 0.37187 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37525 0.50111 Eigenvalues --- 0.53930 0.62495 RFO step: Lambda=-1.71260584D-02 EMin= 2.34646619D-03 Quartic linear search produced a step of -0.00121. Iteration 1 RMS(Cart)= 0.31253962 RMS(Int)= 0.03569089 Iteration 2 RMS(Cart)= 0.06953016 RMS(Int)= 0.00167560 Iteration 3 RMS(Cart)= 0.00273762 RMS(Int)= 0.00107478 Iteration 4 RMS(Cart)= 0.00000583 RMS(Int)= 0.00107477 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 R2 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R3 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R4 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R5 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R6 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R7 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R8 2.95183 -0.00942 -0.00003 -0.05108 -0.05110 2.90073 R9 2.04336 0.00341 -0.00002 -0.00095 -0.00097 2.04239 R10 2.04494 0.00176 -0.00002 -0.00599 -0.00601 2.03892 R11 2.91120 -0.00865 0.00012 -0.03353 -0.03341 2.87780 R12 2.03359 0.00114 -0.00001 -0.00233 -0.00235 2.03125 R13 2.49633 -0.00457 0.00007 0.02182 0.02189 2.51821 R14 2.00573 0.00491 -0.00002 0.02127 0.02125 2.02698 R15 2.02805 0.00045 -0.00001 -0.00159 -0.00159 2.02646 A1 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 A2 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A3 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A4 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A5 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A6 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A7 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A8 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A9 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A10 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A11 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A12 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A13 1.84866 0.00227 0.00014 0.03740 0.04032 1.88898 A14 1.91687 -0.00155 -0.00018 -0.01328 -0.01458 1.90229 A15 2.08504 -0.00552 -0.00001 -0.10156 -0.10158 1.98346 A16 1.89494 -0.00247 0.00005 -0.02226 -0.02340 1.87154 A17 1.79578 0.00237 -0.00010 0.07637 0.07752 1.87331 A18 1.91045 0.00505 0.00013 0.03325 0.02969 1.94015 A19 1.96521 -0.00148 -0.00001 0.05273 0.05251 2.01773 A20 2.28576 -0.00141 0.00009 -0.10163 -0.10175 2.18400 A21 2.03216 0.00287 -0.00009 0.04854 0.04823 2.08039 A22 2.14936 0.00088 -0.00001 -0.02083 -0.02114 2.12821 A23 2.07321 0.00358 0.00000 0.03047 0.03016 2.10337 A24 2.06057 -0.00448 0.00001 -0.01007 -0.01037 2.05020 D1 -0.00327 0.00105 0.00005 0.03063 0.03072 0.02745 D2 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D3 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 D4 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03395 D5 1.71175 0.00306 0.00002 0.14190 0.14100 1.85275 D6 -2.55903 0.00355 0.00007 0.16859 0.17016 -2.38887 D7 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D8 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D9 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70254 D10 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D11 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76274 D12 -0.87655 0.00237 -0.00003 0.14370 0.14379 -0.73276 D13 1.35091 0.00325 -0.00003 0.08841 0.09055 1.44146 D14 1.13609 0.00393 -0.00007 0.21129 0.21014 1.34623 D15 -3.10401 0.00149 -0.00004 0.19899 0.19702 -2.90699 D16 -0.87655 0.00237 -0.00003 0.14370 0.14378 -0.73276 D17 -0.90700 0.00636 -0.00009 0.22359 0.22326 -0.68374 D18 1.13609 0.00393 -0.00007 0.21129 0.21014 1.34623 D19 -2.91964 0.00481 -0.00006 0.15600 0.15690 -2.76274 D20 2.61102 0.00387 0.00008 0.17994 0.17944 2.79046 D21 -0.51867 0.00520 0.00016 0.21818 0.21772 -0.30095 D22 0.57067 0.00221 -0.00001 0.13035 0.13187 0.70254 D23 -2.55903 0.00355 0.00007 0.16859 0.17016 -2.38887 D24 -1.44174 0.00173 -0.00006 0.10366 0.10271 -1.33903 D25 1.71175 0.00306 0.00002 0.14190 0.14100 1.85275 D26 -0.00434 0.00204 0.00006 0.03825 0.03828 0.03395 D27 3.12605 -0.00034 -0.00003 -0.00882 -0.00886 3.11719 D28 -3.13366 0.00343 0.00014 0.07770 0.07786 -3.05580 D29 -0.00327 0.00105 0.00005 0.03064 0.03072 0.02745 Item Value Threshold Converged? Maximum Force 0.009415 0.000450 NO RMS Force 0.003684 0.000300 NO Maximum Displacement 0.987917 0.001800 NO RMS Displacement 0.338648 0.001200 NO Predicted change in Energy=-1.443650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.072704 0.159206 -0.728708 2 1 0 -3.301405 -0.525381 -1.022613 3 1 0 -5.089755 -0.154412 -0.862100 4 6 0 -3.763086 1.374487 -0.278149 5 1 0 -2.730734 1.670959 -0.236386 6 6 0 -4.770624 2.437962 0.137791 7 1 0 -4.803121 2.545232 1.210905 8 1 0 -4.430347 3.380115 -0.267985 9 6 0 -6.191312 2.176593 -0.381394 10 1 0 -6.727997 3.114705 -0.384734 11 1 0 -6.134567 1.837189 -1.404000 12 6 0 -6.985993 1.202339 0.477925 13 1 0 -8.053790 1.245196 0.362330 14 6 0 -6.462198 0.367254 1.374611 15 1 0 -5.409936 0.343798 1.581345 16 1 0 -7.095068 -0.273370 1.956863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072354 0.000000 3 H 1.072634 1.833461 0.000000 4 C 1.332581 2.092098 2.106794 0.000000 5 H 2.080543 2.401609 3.047700 1.074890 0.000000 6 C 2.535871 3.505217 2.796789 1.522865 2.211210 7 H 3.160495 4.083188 3.415785 2.160926 2.674657 8 H 3.273290 4.134837 3.644265 2.113738 2.410580 9 C 2.946010 4.007916 2.622611 2.559359 3.500327 10 H 3.987965 5.039707 3.687660 3.439537 4.252589 11 H 2.742795 3.708639 2.313387 2.665625 3.602364 12 C 3.321346 4.337375 2.689267 3.314878 4.340169 13 H 4.268346 5.257202 3.499089 4.340169 5.373514 14 C 3.190128 4.066214 2.675558 3.321346 4.268346 15 H 2.675557 3.461499 2.514190 2.689266 3.499089 16 H 4.066214 4.830390 3.461500 4.337375 5.257202 6 7 8 9 10 6 C 0.000000 7 H 1.078952 0.000000 8 H 1.080784 1.738708 0.000000 9 C 1.534999 2.144385 2.135959 0.000000 10 H 2.135959 2.564276 2.315872 1.080784 0.000000 11 H 2.144385 3.018576 2.564276 1.078952 1.738708 12 C 2.559359 2.665625 3.439537 1.522865 2.113738 13 H 3.500327 3.602364 4.252589 2.211210 2.410580 14 C 2.946010 2.742795 3.987965 2.535871 3.273290 15 H 2.622611 2.313388 3.687660 2.796789 3.644266 16 H 4.007916 3.708638 5.039707 3.505217 4.134837 11 12 13 14 15 11 H 0.000000 12 C 2.160926 0.000000 13 H 2.674658 1.074890 0.000000 14 C 3.160495 1.332581 2.080543 0.000000 15 H 3.415785 2.106794 3.047700 1.072634 0.000000 16 H 4.083188 2.092098 2.401609 1.072354 1.833461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502794 -1.059632 -0.534639 2 1 0 2.318200 -1.741265 -0.677583 3 1 0 0.608052 -1.233008 -1.100255 4 6 0 1.635452 -0.005011 0.269071 5 1 0 2.578866 0.169525 0.753732 6 6 0 0.560539 1.043110 0.524262 7 1 0 0.124904 0.923710 1.504111 8 1 0 1.042558 2.010238 0.503873 9 6 0 -0.560540 1.043110 -0.524262 10 1 0 -1.042558 2.010238 -0.503873 11 1 0 -0.124904 0.923710 -1.504111 12 6 0 -1.635452 -0.005011 -0.269071 13 1 0 -2.578866 0.169525 -0.753732 14 6 0 -1.502794 -1.059632 0.534639 15 1 0 -0.608052 -1.233009 1.100254 16 1 0 -2.318200 -1.741265 0.677583 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2137686 2.8405373 2.2430803 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 225.8665442563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauche HF321-G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.004735 0.000000 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=4724083. 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) = -231.682781687 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008342972 0.021448365 -0.000414320 2 1 -0.000186229 -0.001500871 -0.000459676 3 1 0.003109983 -0.002544104 0.002937864 4 6 -0.008033136 -0.015827874 -0.005865108 5 1 0.000951341 -0.001084631 0.004213830 6 6 0.005335386 -0.004589889 -0.011289402 7 1 0.002704448 0.000135838 0.004347001 8 1 0.001786251 0.003914425 -0.000420581 9 6 -0.004804180 -0.000495493 0.012395895 10 1 -0.002540249 0.003303779 -0.001149990 11 1 -0.002488773 -0.002200565 -0.003897750 12 6 0.010740208 -0.010087613 0.011503912 13 1 -0.000536596 -0.002885804 -0.003349917 14 6 -0.012422978 0.017610351 -0.008084236 15 1 -0.002417387 -0.004086051 -0.001495230 16 1 0.000458938 -0.001109864 0.001027710 ------------------------------------------------------------------- Cartesian Forces: Max 0.021448365 RMS 0.006916998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019187031 RMS 0.006138560 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.78D-03 DEPred=-1.44D-02 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 8.4853D-01 2.4837D+00 Trust test= 5.39D-01 RLast= 8.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.01017 0.01257 0.01637 Eigenvalues --- 0.02681 0.02685 0.02692 0.03615 0.03818 Eigenvalues --- 0.04545 0.05323 0.05755 0.09348 0.09492 Eigenvalues --- 0.12886 0.13173 0.14743 0.15988 0.16000 Eigenvalues --- 0.16000 0.16066 0.16798 0.20518 0.21988 Eigenvalues --- 0.22003 0.25495 0.28519 0.29092 0.36567 Eigenvalues --- 0.36633 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37373 0.50566 Eigenvalues --- 0.53930 0.71486 RFO step: Lambda=-5.60336983D-03 EMin= 2.36824098D-03 Quartic linear search produced a step of -0.17691. Iteration 1 RMS(Cart)= 0.05039375 RMS(Int)= 0.00144388 Iteration 2 RMS(Cart)= 0.00169936 RMS(Int)= 0.00061308 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00061308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 R2 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R3 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R4 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R5 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R6 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R7 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R8 2.90073 0.01061 0.00904 0.00403 0.01307 2.91380 R9 2.04239 0.00413 0.00017 0.00953 0.00971 2.05209 R10 2.03892 0.00426 0.00106 0.00735 0.00842 2.04734 R11 2.87780 0.00231 0.00591 -0.00760 -0.00169 2.87611 R12 2.03125 0.00078 0.00042 0.00125 0.00166 2.03291 R13 2.51821 -0.01919 -0.00387 -0.02129 -0.02516 2.49305 R14 2.02698 -0.00257 -0.00376 0.00374 -0.00002 2.02697 R15 2.02646 0.00095 0.00028 0.00149 0.00177 2.02823 A1 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 A2 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A3 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A4 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A5 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A6 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A7 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A8 1.87331 -0.00747 -0.01371 0.02547 0.01053 1.88383 A9 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A10 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A11 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A12 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A13 1.88898 -0.00303 -0.00713 0.02216 0.01369 1.90266 A14 1.90229 -0.00454 0.00258 -0.02599 -0.02284 1.87945 A15 1.98346 0.01795 0.01797 0.02076 0.03830 2.02176 A16 1.87154 0.00159 0.00414 -0.02096 -0.01652 1.85502 A17 1.87331 -0.00747 -0.01371 0.02547 0.01053 1.88383 A18 1.94015 -0.00527 -0.00525 -0.02164 -0.02591 1.91424 A19 2.01773 -0.00683 -0.00929 -0.00436 -0.01420 2.00353 A20 2.18400 0.01328 0.01800 0.00701 0.02447 2.20848 A21 2.08039 -0.00644 -0.00853 -0.00022 -0.00929 2.07110 A22 2.12821 0.00233 0.00374 0.00267 0.00505 2.13327 A23 2.10337 0.00019 -0.00534 0.01824 0.01155 2.11492 A24 2.05020 -0.00236 0.00183 -0.01642 -0.01595 2.03425 D1 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 D2 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D3 -3.05580 -0.00324 -0.01377 -0.11197 -0.12576 3.10163 D4 0.03395 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D5 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D6 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39311 D7 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D8 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25153 D9 0.70254 -0.00081 -0.02333 0.08365 0.05986 0.76239 D10 2.79046 0.00122 -0.03175 0.14130 0.10988 2.90034 D11 -2.76274 0.00361 -0.02776 0.02778 -0.00018 -2.76292 D12 -0.73276 0.00140 -0.02544 0.00106 -0.02460 -0.75737 D13 1.44146 0.00393 -0.01602 -0.03227 -0.04915 1.39231 D14 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37059 D15 -2.90699 -0.00114 -0.03486 0.03439 -0.00006 -2.90705 D16 -0.73276 0.00140 -0.02544 0.00106 -0.02460 -0.75737 D17 -0.68374 0.00329 -0.03950 0.08782 0.04878 -0.63497 D18 1.34623 0.00108 -0.03718 0.06111 0.02436 1.37059 D19 -2.76274 0.00361 -0.02776 0.02778 -0.00018 -2.76292 D20 2.79046 0.00122 -0.03175 0.14130 0.10988 2.90034 D21 -0.30095 0.00103 -0.03852 0.08393 0.04578 -0.25517 D22 0.70254 -0.00081 -0.02333 0.08365 0.05986 0.76239 D23 -2.38887 -0.00100 -0.03010 0.02627 -0.00424 -2.39311 D24 -1.33903 0.00459 -0.01817 0.10560 0.08750 -1.25153 D25 1.85275 0.00440 -0.02494 0.04823 0.02340 1.87614 D26 0.03395 -0.00303 -0.00677 -0.05280 -0.05951 -0.02557 D27 3.11719 0.00025 0.00157 0.04015 0.04173 -3.12426 D28 -3.05580 -0.00324 -0.01377 -0.11197 -0.12576 3.10163 D29 0.02745 0.00004 -0.00543 -0.01902 -0.02451 0.00293 Item Value Threshold Converged? Maximum Force 0.019187 0.000450 NO RMS Force 0.006139 0.000300 NO Maximum Displacement 0.111523 0.001800 NO RMS Displacement 0.050179 0.001200 NO Predicted change in Energy=-3.424615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.024604 0.165833 -0.759228 2 1 0 -3.243292 -0.525340 -1.011784 3 1 0 -5.030918 -0.194717 -0.847885 4 6 0 -3.747874 1.378026 -0.318243 5 1 0 -2.716715 1.667430 -0.217053 6 6 0 -4.753279 2.443862 0.093531 7 1 0 -4.746535 2.554815 1.171219 8 1 0 -4.418723 3.393832 -0.312490 9 6 0 -6.211364 2.196620 -0.342775 10 1 0 -6.744001 3.142918 -0.349352 11 1 0 -6.193582 1.850866 -1.369374 12 6 0 -7.003311 1.218973 0.513630 13 1 0 -8.065993 1.231338 0.346779 14 6 0 -6.511925 0.376206 1.401742 15 1 0 -5.458993 0.290470 1.587504 16 1 0 -7.151525 -0.289260 1.949481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073291 0.000000 3 H 1.072625 1.825316 0.000000 4 C 1.319265 2.087679 2.097676 0.000000 5 H 2.063813 2.391050 3.036623 1.075771 0.000000 6 C 2.539209 3.509693 2.815217 1.521973 2.201568 7 H 3.155162 4.063569 3.423095 2.144913 2.614367 8 H 3.282512 4.150971 3.679554 2.124510 2.426191 9 C 3.013213 4.082413 2.714238 2.596051 3.536725 10 H 4.052919 5.113696 3.784574 3.477439 4.291107 11 H 2.813553 3.805054 2.410010 2.703690 3.667437 12 C 3.406166 4.416702 2.782549 3.363805 4.371489 13 H 4.323352 5.309430 3.559850 4.371489 5.396559 14 C 3.301638 4.161953 2.753208 3.406166 4.323352 15 H 2.753208 3.511577 2.519876 2.782549 3.559850 16 H 4.161953 4.909085 3.511577 4.416702 5.309430 6 7 8 9 10 6 C 0.000000 7 H 1.083405 0.000000 8 H 1.085921 1.735743 0.000000 9 C 1.541916 2.136868 2.155875 0.000000 10 H 2.155875 2.578346 2.339067 1.085921 0.000000 11 H 2.136868 3.007341 2.578346 1.083405 1.735743 12 C 2.596051 2.703690 3.477439 1.521973 2.124510 13 H 3.536725 3.667437 4.291107 2.201568 2.426191 14 C 3.013213 2.813553 4.052919 2.539209 3.282512 15 H 2.714238 2.410010 3.784574 2.815217 3.679554 16 H 4.082413 3.805054 5.113696 3.509693 4.150971 11 12 13 14 15 11 H 0.000000 12 C 2.144913 0.000000 13 H 2.614368 1.075771 0.000000 14 C 3.155162 1.319265 2.063813 0.000000 15 H 3.423095 2.097676 3.036623 1.072624 0.000000 16 H 4.063569 2.087679 2.391050 1.073291 1.825316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564139 -1.058516 -0.527894 2 1 0 2.373992 -1.756313 -0.623649 3 1 0 0.666887 -1.288067 -1.068974 4 6 0 1.662394 -0.001532 0.255426 5 1 0 2.576837 0.153685 0.800389 6 6 0 0.588675 1.049549 0.497833 7 1 0 0.178024 0.928777 1.493095 8 1 0 1.065785 2.024908 0.481572 9 6 0 -0.588675 1.049549 -0.497833 10 1 0 -1.065785 2.024908 -0.481572 11 1 0 -0.178024 0.928777 -1.493095 12 6 0 -1.662394 -0.001532 -0.255426 13 1 0 -2.576837 0.153685 -0.800389 14 6 0 -1.564139 -1.058516 0.527894 15 1 0 -0.666887 -1.288067 1.068974 16 1 0 -2.373992 -1.756313 0.623649 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2386924 2.7333390 2.1569218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4339880678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauche HF321-G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001424 0.000000 Ang= 0.16 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=4723881. 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) = -231.685999135 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573638 0.002949489 0.001461122 2 1 0.000222858 0.000229961 -0.001048732 3 1 0.001246056 0.000241120 -0.001794933 4 6 -0.003365790 -0.002136851 0.000794544 5 1 0.000308547 0.001273167 0.000250468 6 6 0.000232894 -0.001898963 0.001017101 7 1 0.003564765 0.000353824 0.002728595 8 1 -0.000603748 -0.000335648 -0.001347065 9 6 0.000190476 -0.002154109 -0.000135203 10 1 0.000599699 0.000374429 0.001338628 11 1 -0.003443904 -0.001510911 -0.002476832 12 6 0.003752359 -0.001563864 0.000010663 13 1 -0.000542766 0.000969083 -0.000738359 14 6 -0.001081356 0.001910704 -0.002518601 15 1 -0.001345021 0.000706667 0.001588696 16 1 -0.000308710 0.000591902 0.000869909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752359 RMS 0.001617196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388421 RMS 0.002009105 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.22D-03 DEPred=-3.42D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 1.4270D+00 1.0102D+00 Trust test= 9.40D-01 RLast= 3.37D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.01073 0.01255 0.01585 Eigenvalues --- 0.02681 0.02687 0.02696 0.03543 0.03594 Eigenvalues --- 0.04718 0.05236 0.07648 0.09725 0.09848 Eigenvalues --- 0.13119 0.13282 0.14217 0.15999 0.16000 Eigenvalues --- 0.16000 0.16057 0.17106 0.20708 0.21996 Eigenvalues --- 0.22000 0.25588 0.28519 0.28986 0.36258 Eigenvalues --- 0.36624 0.37192 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37384 0.47986 Eigenvalues --- 0.53930 0.56170 RFO step: Lambda=-1.54218240D-03 EMin= 2.33597774D-03 Quartic linear search produced a step of 0.03202. Iteration 1 RMS(Cart)= 0.04559817 RMS(Int)= 0.00097352 Iteration 2 RMS(Cart)= 0.00208530 RMS(Int)= 0.00009237 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00009237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 R2 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R3 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R4 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R5 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R6 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R7 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R8 2.91380 0.00275 0.00042 0.00609 0.00651 2.92031 R9 2.05209 0.00002 0.00031 0.00120 0.00151 2.05360 R10 2.04734 0.00277 0.00027 0.00781 0.00808 2.05542 R11 2.87611 -0.00237 -0.00005 -0.00930 -0.00936 2.86676 R12 2.03291 0.00066 0.00005 0.00125 0.00130 2.03421 R13 2.49305 -0.00311 -0.00081 -0.00660 -0.00741 2.48564 R14 2.02697 -0.00110 0.00000 -0.00089 -0.00089 2.02607 R15 2.02823 0.00026 0.00006 0.00063 0.00069 2.02892 A1 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 A2 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A3 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A4 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A5 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A6 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A7 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A8 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A9 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A10 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A11 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A12 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A13 1.90266 -0.00166 0.00044 -0.00505 -0.00460 1.89807 A14 1.87945 0.00132 -0.00073 0.01688 0.01617 1.89563 A15 2.02176 0.00402 0.00123 0.00865 0.00984 2.03160 A16 1.85502 0.00044 -0.00053 -0.00253 -0.00311 1.85191 A17 1.88383 -0.00258 0.00034 -0.00784 -0.00755 1.87628 A18 1.91424 -0.00178 -0.00083 -0.01104 -0.01200 1.90224 A19 2.00353 -0.00336 -0.00045 -0.00887 -0.00951 1.99402 A20 2.20848 0.00439 0.00078 0.00749 0.00810 2.21657 A21 2.07110 -0.00101 -0.00030 0.00180 0.00132 2.07242 A22 2.13327 0.00119 0.00016 0.00276 0.00272 2.13598 A23 2.11492 -0.00060 0.00037 0.00404 0.00420 2.11912 A24 2.03425 -0.00050 -0.00051 -0.00549 -0.00621 2.02805 D1 0.00293 -0.00021 -0.00078 -0.01072 -0.01145 -0.00852 D2 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D3 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 D4 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D5 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D6 -2.39311 0.00182 -0.00014 0.08807 0.08793 -2.30518 D7 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D8 -1.25153 0.00225 0.00280 0.06490 0.06766 -1.18388 D9 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D10 2.90034 -0.00100 0.00352 0.04501 0.04860 2.94893 D11 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D12 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D13 1.39231 0.00351 -0.00157 -0.04684 -0.04835 1.34396 D14 1.37059 0.00015 0.00078 -0.05985 -0.05911 1.31148 D15 -2.90705 0.00051 0.00000 -0.05650 -0.05660 -2.96365 D16 -0.75737 0.00201 -0.00079 -0.05167 -0.05247 -0.80984 D17 -0.63497 -0.00021 0.00156 -0.06320 -0.06162 -0.69658 D18 1.37059 0.00015 0.00078 -0.05985 -0.05911 1.31148 D19 -2.76292 0.00165 -0.00001 -0.05502 -0.05498 -2.81790 D20 2.90034 -0.00100 0.00352 0.04501 0.04860 2.94893 D21 -0.25517 0.00041 0.00147 0.08132 0.08278 -0.17239 D22 0.76239 0.00041 0.00192 0.05176 0.05375 0.81614 D23 -2.39311 0.00182 -0.00014 0.08807 0.08793 -2.30518 D24 -1.25153 0.00225 0.00280 0.06490 0.06766 -1.18388 D25 1.87614 0.00366 0.00075 0.10121 0.10184 1.97799 D26 -0.02557 0.00075 -0.00191 -0.01100 -0.01295 -0.03852 D27 -3.12426 -0.00166 0.00134 -0.04821 -0.04693 3.11199 D28 3.10163 0.00220 -0.00403 0.02650 0.02252 3.12415 D29 0.00293 -0.00021 -0.00078 -0.01072 -0.01145 -0.00852 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.002009 0.000300 NO Maximum Displacement 0.166090 0.001800 NO RMS Displacement 0.045744 0.001200 NO Predicted change in Energy=-8.513111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.013513 0.169797 -0.787409 2 1 0 -3.229479 -0.513170 -1.054963 3 1 0 -5.016353 -0.179217 -0.935776 4 6 0 -3.747464 1.360976 -0.297059 5 1 0 -2.718663 1.645250 -0.157342 6 6 0 -4.748192 2.434127 0.087972 7 1 0 -4.716095 2.577745 1.165653 8 1 0 -4.410027 3.368973 -0.350962 9 6 0 -6.214663 2.189239 -0.333492 10 1 0 -6.749262 3.134899 -0.303727 11 1 0 -6.228160 1.867551 -1.372427 12 6 0 -6.999437 1.195008 0.501369 13 1 0 -8.057142 1.187430 0.301448 14 6 0 -6.524781 0.389133 1.426248 15 1 0 -5.480093 0.337531 1.661783 16 1 0 -7.169311 -0.263400 1.984386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073657 0.000000 3 H 1.072153 1.821716 0.000000 4 C 1.315345 2.086900 2.095288 0.000000 5 H 2.061694 2.392788 3.035460 1.076459 0.000000 6 C 2.536382 3.507043 2.819492 1.517023 2.191232 7 H 3.179038 4.085941 3.479511 2.135017 2.570914 8 H 3.253066 4.118294 3.646819 2.115171 2.422689 9 C 3.021465 4.090826 2.721815 2.602771 3.542453 10 H 4.063263 5.124611 3.792865 3.486781 4.299560 11 H 2.851188 3.841966 2.418346 2.750797 3.720540 12 C 3.409949 4.421836 2.808292 3.352665 4.354498 13 H 4.309538 5.295113 3.555959 4.354498 5.377680 14 C 3.354825 4.222508 2.859639 3.409949 4.309538 15 H 2.859639 3.629003 2.688753 2.808292 3.555959 16 H 4.222508 4.982200 3.629003 4.421835 5.295113 6 7 8 9 10 6 C 0.000000 7 H 1.087682 0.000000 8 H 1.086718 1.737769 0.000000 9 C 1.545360 2.155012 2.156105 0.000000 10 H 2.156105 2.569682 2.351391 1.086718 0.000000 11 H 2.155012 3.038513 2.569682 1.087682 1.737769 12 C 2.602771 2.750797 3.486781 1.517023 2.115171 13 H 3.542453 3.720540 4.299560 2.191232 2.422689 14 C 3.021465 2.851188 4.063263 2.536382 3.253066 15 H 2.721815 2.418346 3.792865 2.819492 3.646819 16 H 4.090827 3.841966 5.124611 3.507043 4.118294 11 12 13 14 15 11 H 0.000000 12 C 2.135017 0.000000 13 H 2.570914 1.076459 0.000000 14 C 3.179038 1.315345 2.061694 0.000000 15 H 3.479511 2.095288 3.035460 1.072153 0.000000 16 H 4.085941 2.086900 2.392788 1.073657 1.821716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.588037 -1.045216 -0.540231 2 1 0 2.406833 -1.732141 -0.642444 3 1 0 0.720228 -1.251277 -1.135174 4 6 0 1.652989 -0.018017 0.278777 5 1 0 2.547380 0.124304 0.860649 6 6 0 0.592959 1.045357 0.495413 7 1 0 0.201053 0.953765 1.505895 8 1 0 1.086218 2.012609 0.449878 9 6 0 -0.592959 1.045357 -0.495413 10 1 0 -1.086218 2.012609 -0.449878 11 1 0 -0.201052 0.953764 -1.505895 12 6 0 -1.652989 -0.018017 -0.278777 13 1 0 -2.547380 0.124304 -0.860650 14 6 0 -1.588037 -1.045216 0.540231 15 1 0 -0.720228 -1.251277 1.135174 16 1 0 -2.406833 -1.732141 0.642444 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2459893 2.6958897 2.1551488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1858618949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauche HF321-G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002488 0.000000 Ang= 0.29 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=4723851. 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) = -231.686991167 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000724168 -0.001114341 -0.002046200 2 1 0.000380341 0.000145068 0.000706658 3 1 0.000400850 0.000203979 -0.000585642 4 6 -0.000457457 0.001394293 -0.001114252 5 1 0.000215575 0.000484524 0.000688512 6 6 -0.001627447 -0.001480091 0.003598279 7 1 0.000762934 0.000420033 -0.000196167 8 1 -0.001076183 -0.000248764 -0.000928328 9 6 0.002040641 -0.002475518 -0.002737602 10 1 0.001063225 0.000372819 0.000901337 11 1 -0.000838549 0.000303845 0.000038659 12 6 0.000124909 0.001789285 0.000421554 13 1 -0.000277207 0.000105498 -0.000816889 14 6 0.000841313 -0.000007268 0.002290241 15 1 -0.000457994 0.000343212 0.000466585 16 1 -0.000370783 -0.000236573 -0.000686745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598279 RMS 0.001154326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700235 RMS 0.000952430 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -9.92D-04 DEPred=-8.51D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 1.6989D+00 9.7469D-01 Trust test= 1.17D+00 RLast= 3.25D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00237 0.01086 0.01261 0.01556 Eigenvalues --- 0.02681 0.02682 0.03012 0.03530 0.03803 Eigenvalues --- 0.04603 0.05200 0.06722 0.09846 0.10237 Eigenvalues --- 0.13183 0.13257 0.14368 0.15998 0.16000 Eigenvalues --- 0.16000 0.16028 0.16484 0.20282 0.22000 Eigenvalues --- 0.22001 0.23884 0.28519 0.30238 0.36164 Eigenvalues --- 0.36804 0.37138 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37662 0.43262 Eigenvalues --- 0.53930 0.61321 RFO step: Lambda=-9.74328538D-04 EMin= 1.94877392D-03 Quartic linear search produced a step of 0.42600. Iteration 1 RMS(Cart)= 0.07413358 RMS(Int)= 0.00271953 Iteration 2 RMS(Cart)= 0.00344554 RMS(Int)= 0.00008809 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00008800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 R2 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R3 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R4 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R5 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R6 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R7 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R8 2.92031 -0.00201 0.00277 -0.00786 -0.00509 2.91522 R9 2.05360 -0.00017 0.00064 -0.00091 -0.00027 2.05333 R10 2.05542 -0.00012 0.00344 0.00009 0.00354 2.05896 R11 2.86676 -0.00031 -0.00399 -0.00005 -0.00403 2.86273 R12 2.03421 0.00042 0.00055 0.00056 0.00111 2.03532 R13 2.48564 0.00140 -0.00316 0.00354 0.00038 2.48602 R14 2.02607 -0.00036 -0.00038 -0.00029 -0.00067 2.02541 R15 2.02892 0.00001 0.00029 -0.00025 0.00004 2.02896 A1 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 A2 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A3 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A4 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A5 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A6 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A7 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90187 A8 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A9 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A10 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A11 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A12 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A13 1.89807 -0.00104 -0.00196 -0.00990 -0.01185 1.88622 A14 1.89563 -0.00005 0.00689 0.00898 0.01586 1.91149 A15 2.03160 0.00133 0.00419 -0.00243 0.00169 2.03329 A16 1.85191 0.00031 -0.00133 0.00309 0.00179 1.85370 A17 1.87628 -0.00105 -0.00322 -0.00433 -0.00761 1.86867 A18 1.90224 0.00041 -0.00511 0.00488 -0.00038 1.90186 A19 1.99402 -0.00153 -0.00405 0.00039 -0.00377 1.99026 A20 2.21657 0.00186 0.00345 -0.00330 0.00004 2.21662 A21 2.07242 -0.00033 0.00056 0.00343 0.00389 2.07631 A22 2.13598 0.00061 0.00116 -0.00108 -0.00016 2.13582 A23 2.11912 -0.00087 0.00179 -0.00210 -0.00055 2.11857 A24 2.02805 0.00026 -0.00264 0.00282 -0.00007 2.02798 D1 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 D2 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D3 3.12415 0.00066 0.00959 -0.04318 -0.03358 3.09057 D4 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D5 1.97799 0.00139 0.04339 0.08042 0.12376 2.10175 D6 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D7 -0.17239 0.00014 0.03527 0.06620 0.10149 -0.07090 D8 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D9 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D10 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D11 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85793 D12 -0.80984 0.00122 -0.02235 -0.01348 -0.03587 -0.84571 D13 1.34396 0.00270 -0.02060 -0.00141 -0.02195 1.32202 D14 1.31148 -0.00004 -0.02518 -0.02873 -0.05395 1.25753 D15 -2.96365 -0.00025 -0.02411 -0.02556 -0.04979 -3.01344 D16 -0.80984 0.00122 -0.02235 -0.01348 -0.03587 -0.84571 D17 -0.69658 0.00017 -0.02625 -0.03191 -0.05810 -0.75468 D18 1.31148 -0.00004 -0.02518 -0.02873 -0.05395 1.25753 D19 -2.81790 0.00143 -0.02342 -0.01666 -0.04002 -2.85793 D20 2.94893 -0.00010 0.02070 0.09759 0.11832 3.06725 D21 -0.17239 0.00014 0.03527 0.06620 0.10149 -0.07090 D22 0.81614 0.00117 0.02290 0.11562 0.13853 0.95468 D23 -2.30518 0.00142 0.03746 0.08423 0.12171 -2.18347 D24 -1.18388 0.00115 0.02882 0.11180 0.14059 -1.04329 D25 1.97799 0.00139 0.04339 0.08042 0.12376 2.10175 D26 -0.03852 0.00040 -0.00552 -0.01058 -0.01609 -0.05461 D27 3.11199 0.00038 -0.01999 0.03985 0.01985 3.13185 D28 3.12415 0.00066 0.00959 -0.04318 -0.03358 3.09057 D29 -0.00852 0.00065 -0.00488 0.00725 0.00237 -0.00615 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.282637 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-6.234148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.013303 0.187193 -0.862299 2 1 0 -3.231836 -0.510672 -1.096994 3 1 0 -5.012782 -0.129111 -1.085341 4 6 0 -3.751354 1.341551 -0.288276 5 1 0 -2.730251 1.583724 -0.045931 6 6 0 -4.746902 2.420059 0.086683 7 1 0 -4.695145 2.591660 1.161394 8 1 0 -4.412256 3.340496 -0.383903 9 6 0 -6.213205 2.176995 -0.326478 10 1 0 -6.742872 3.123543 -0.262118 11 1 0 -6.251608 1.877550 -1.373371 12 6 0 -6.991415 1.174878 0.501193 13 1 0 -8.028860 1.089151 0.224808 14 6 0 -6.531638 0.435368 1.487292 15 1 0 -5.499907 0.442918 1.777515 16 1 0 -7.169301 -0.243429 2.021528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073679 0.000000 3 H 1.071800 1.821399 0.000000 4 C 1.315546 2.086781 2.095080 0.000000 5 H 2.064698 2.396417 3.037124 1.077047 0.000000 6 C 2.534645 3.505096 2.818262 1.514889 2.187218 7 H 3.215852 4.106830 3.542782 2.134257 2.516818 8 H 3.214241 4.090646 3.590379 2.107538 2.455527 9 C 3.014297 4.087274 2.708323 2.600026 3.544241 10 H 4.053754 5.121710 3.775006 3.482149 4.303360 11 H 2.851055 3.859924 2.375782 2.777768 3.774703 12 C 3.421079 4.419243 2.851748 3.339017 4.315555 13 H 4.256763 5.226666 3.506762 4.315555 5.328523 14 C 3.453141 4.296768 3.040395 3.421079 4.256763 15 H 3.040395 3.783686 2.959806 2.851748 3.506762 16 H 4.296768 5.029933 3.783686 4.419243 5.226666 6 7 8 9 10 6 C 0.000000 7 H 1.089554 0.000000 8 H 1.086574 1.740323 0.000000 9 C 1.542669 2.165691 2.144866 0.000000 10 H 2.144866 2.549995 2.343859 1.086574 0.000000 11 H 2.165691 3.059014 2.549995 1.089554 1.740323 12 C 2.600026 2.777768 3.482149 1.514889 2.107538 13 H 3.544241 3.774703 4.303360 2.187218 2.455527 14 C 3.014297 2.851055 4.053754 2.534645 3.214241 15 H 2.708323 2.375782 3.775006 2.818262 3.590378 16 H 4.087274 3.859924 5.121710 3.505096 4.090646 11 12 13 14 15 11 H 0.000000 12 C 2.134257 0.000000 13 H 2.516818 1.077047 0.000000 14 C 3.215852 1.315546 2.064698 0.000000 15 H 3.542782 2.095080 3.037124 1.071800 0.000000 16 H 4.106830 2.086781 2.396417 1.073679 1.821399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630347 -1.012238 -0.568344 2 1 0 2.435195 -1.720334 -0.628397 3 1 0 0.809449 -1.171047 -1.238913 4 6 0 1.639374 -0.038112 0.315772 5 1 0 2.471616 0.042357 0.994689 6 6 0 0.583846 1.032073 0.504064 7 1 0 0.189700 0.966315 1.517697 8 1 0 1.087705 1.992370 0.436253 9 6 0 -0.583846 1.032073 -0.504064 10 1 0 -1.087705 1.992370 -0.436253 11 1 0 -0.189700 0.966315 -1.517697 12 6 0 -1.639374 -0.038112 -0.315772 13 1 0 -2.471616 0.042357 -0.994689 14 6 0 -1.630347 -1.012238 0.568344 15 1 0 -0.809449 -1.171047 1.238913 16 1 0 -2.435195 -1.720334 0.628397 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2673074 2.6366695 2.1658584 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9451790926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauche HF321-G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.007089 0.000000 Ang= 0.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723767. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687546296 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316686 -0.001377984 0.001123910 2 1 0.000248062 0.000470372 -0.000248233 3 1 0.000052596 0.000493409 -0.001379797 4 6 -0.000227493 -0.000609343 0.000825095 5 1 0.000147561 0.000469328 -0.000847880 6 6 -0.000556585 -0.000748046 0.001218967 7 1 -0.000630360 -0.000038792 -0.001980836 8 1 -0.000438405 0.000887454 0.000030422 9 6 0.000745148 -0.001057077 -0.000826218 10 1 0.000255471 0.000863785 -0.000411462 11 1 0.000539936 0.000904475 0.001792477 12 6 0.000378537 -0.000836635 -0.000510457 13 1 -0.000273593 0.000737189 0.000585365 14 6 0.000630475 -0.001625922 -0.000470307 15 1 -0.000208200 0.000996098 0.001055704 16 1 -0.000346465 0.000471688 0.000043250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001980836 RMS 0.000803121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002044584 RMS 0.000670006 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.55D-04 DEPred=-6.23D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 1.6989D+00 1.3726D+00 Trust test= 8.90D-01 RLast= 4.58D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00210 0.00237 0.01162 0.01265 0.01536 Eigenvalues --- 0.02681 0.02687 0.03015 0.03514 0.04435 Eigenvalues --- 0.04910 0.05200 0.05633 0.09868 0.10186 Eigenvalues --- 0.13197 0.13207 0.14567 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.19907 0.22000 Eigenvalues --- 0.22007 0.23618 0.28519 0.30092 0.36171 Eigenvalues --- 0.36760 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.38408 0.42423 Eigenvalues --- 0.53930 0.61024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-8.08784387D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01342 -0.01342 Iteration 1 RMS(Cart)= 0.02625550 RMS(Int)= 0.00035128 Iteration 2 RMS(Cart)= 0.00050209 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 R2 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R3 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R4 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R5 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R6 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R7 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R8 2.91522 -0.00204 -0.00007 -0.00861 -0.00867 2.90655 R9 2.05333 0.00060 0.00000 0.00259 0.00259 2.05592 R10 2.05896 -0.00199 0.00005 -0.00430 -0.00425 2.05471 R11 2.86273 0.00046 -0.00005 -0.00010 -0.00016 2.86257 R12 2.03532 0.00005 0.00001 0.00065 0.00067 2.03599 R13 2.48602 0.00059 0.00001 -0.00121 -0.00121 2.48482 R14 2.02541 0.00009 -0.00001 0.00106 0.00105 2.02645 R15 2.02896 -0.00007 0.00000 -0.00009 -0.00009 2.02887 A1 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 A2 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A3 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A4 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A5 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A6 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A7 1.90187 0.00069 -0.00001 0.00390 0.00389 1.90576 A8 1.86867 0.00015 -0.00010 0.00516 0.00505 1.87372 A9 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A10 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A11 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A12 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A13 1.88622 -0.00024 -0.00016 -0.00442 -0.00459 1.88163 A14 1.91149 -0.00067 0.00021 -0.00218 -0.00198 1.90951 A15 2.03329 0.00010 0.00002 0.00086 0.00089 2.03418 A16 1.85370 -0.00004 0.00002 -0.00374 -0.00373 1.84997 A17 1.86867 0.00015 -0.00010 0.00515 0.00505 1.87372 A18 1.90186 0.00069 -0.00001 0.00390 0.00389 1.90576 A19 1.99026 -0.00044 -0.00005 -0.00284 -0.00295 1.98731 A20 2.21662 0.00077 0.00000 0.00223 0.00218 2.21879 A21 2.07631 -0.00033 0.00005 0.00055 0.00054 2.07685 A22 2.13582 0.00044 0.00000 0.00290 0.00281 2.13864 A23 2.11857 -0.00057 -0.00001 -0.00252 -0.00261 2.11596 A24 2.02798 0.00018 0.00000 0.00051 0.00043 2.02841 D1 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 D2 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D3 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 D4 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D5 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D6 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D7 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D8 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D9 0.95468 0.00009 0.00186 0.01758 0.01944 0.97412 D10 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D11 -2.85793 0.00063 -0.00054 -0.00875 -0.00929 -2.86721 D12 -0.84571 0.00010 -0.00048 -0.01675 -0.01722 -0.86294 D13 1.32202 0.00055 -0.00029 -0.01264 -0.01294 1.30908 D14 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D15 -3.01344 -0.00035 -0.00067 -0.02085 -0.02151 -3.03495 D16 -0.84571 0.00010 -0.00048 -0.01675 -0.01722 -0.86294 D17 -0.75468 0.00072 -0.00078 -0.00485 -0.00564 -0.76033 D18 1.25753 0.00018 -0.00072 -0.01285 -0.01358 1.24395 D19 -2.85793 0.00063 -0.00054 -0.00875 -0.00929 -2.86721 D20 3.06725 -0.00004 0.00159 0.01636 0.01796 3.08521 D21 -0.07090 0.00059 0.00136 0.03686 0.03821 -0.03269 D22 0.95468 0.00009 0.00186 0.01758 0.01944 0.97412 D23 -2.18347 0.00072 0.00163 0.03807 0.03970 -2.14378 D24 -1.04329 -0.00028 0.00189 0.01735 0.01924 -1.02405 D25 2.10175 0.00035 0.00166 0.03784 0.03949 2.14124 D26 -0.05461 0.00091 -0.00022 0.00708 0.00686 -0.04776 D27 3.13185 -0.00071 0.00027 -0.01756 -0.01731 3.11454 D28 3.09057 0.00157 -0.00045 0.02848 0.02804 3.11861 D29 -0.00615 -0.00006 0.00003 0.00383 0.00387 -0.00228 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.116584 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-1.410494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.009066 0.188856 -0.883403 2 1 0 -3.223320 -0.502816 -1.121890 3 1 0 -5.003315 -0.114311 -1.147034 4 6 0 -3.753823 1.329614 -0.281319 5 1 0 -2.735167 1.567537 -0.023401 6 6 0 -4.747934 2.411721 0.086679 7 1 0 -4.698111 2.593692 1.157490 8 1 0 -4.416852 3.332161 -0.389553 9 6 0 -6.210549 2.169780 -0.323090 10 1 0 -6.736968 3.119356 -0.253744 11 1 0 -6.249272 1.881549 -1.370781 12 6 0 -6.986342 1.161882 0.499661 13 1 0 -8.019882 1.066452 0.210738 14 6 0 -6.537022 0.444690 1.506007 15 1 0 -5.514750 0.479590 1.828009 16 1 0 -7.180262 -0.227882 2.041331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073631 0.000000 3 H 1.072354 1.822073 0.000000 4 C 1.314908 2.084657 2.096572 0.000000 5 H 2.064748 2.394021 3.039023 1.077399 0.000000 6 C 2.535373 3.504228 2.822783 1.514805 2.185405 7 H 3.228509 4.118124 3.568931 2.135356 2.510109 8 H 3.207887 4.082632 3.577134 2.112230 2.464960 9 C 3.014057 4.087100 2.711710 2.596753 3.539885 10 H 4.052870 5.120501 3.776258 3.478950 4.298327 11 H 2.849784 3.860509 2.363457 2.778277 3.776635 12 C 3.424006 4.422780 2.876225 3.329751 4.302399 13 H 4.248996 5.219723 3.512467 4.302399 5.313579 14 C 3.487878 4.334077 3.115023 3.424006 4.248996 15 H 3.115023 3.862341 3.076551 2.876225 3.512468 16 H 4.334077 5.073356 3.862340 4.422780 5.219723 6 7 8 9 10 6 C 0.000000 7 H 1.087306 0.000000 8 H 1.087944 1.737177 0.000000 9 C 1.538079 2.158538 2.138433 0.000000 10 H 2.138433 2.534728 2.333810 1.087944 0.000000 11 H 2.158538 3.050476 2.534728 1.087306 1.737177 12 C 2.596753 2.778277 3.478950 1.514805 2.112230 13 H 3.539885 3.776635 4.298327 2.185405 2.464960 14 C 3.014057 2.849784 4.052870 2.535373 3.207887 15 H 2.711710 2.363456 3.776258 2.822783 3.577134 16 H 4.087100 3.860509 5.120501 3.504228 4.082632 11 12 13 14 15 11 H 0.000000 12 C 2.135356 0.000000 13 H 2.510109 1.077399 0.000000 14 C 3.228509 1.314908 2.064748 0.000000 15 H 3.568931 2.096572 3.039023 1.072354 0.000000 16 H 4.118124 2.084657 2.394021 1.073631 1.822073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.647870 -1.003288 -0.570831 2 1 0 2.458701 -1.704998 -0.624119 3 1 0 0.854576 -1.141274 -1.279059 4 6 0 1.631399 -0.047638 0.332189 5 1 0 2.449009 0.025655 1.029992 6 6 0 0.578527 1.027372 0.506684 7 1 0 0.175599 0.972716 1.515096 8 1 0 1.082080 1.989228 0.436773 9 6 0 -0.578527 1.027372 -0.506684 10 1 0 -1.082080 1.989228 -0.436773 11 1 0 -0.175599 0.972716 -1.515096 12 6 0 -1.631399 -0.047638 -0.332189 13 1 0 -2.449009 0.025654 -1.029993 14 6 0 -1.647870 -1.003288 0.570831 15 1 0 -0.854576 -1.141274 1.279059 16 1 0 -2.458701 -1.704998 0.624119 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2773298 2.6170470 2.1674093 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8893377701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauche HF321-G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.003633 0.000000 Ang= 0.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687692113 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522097 -0.001305774 -0.000521216 2 1 0.000034726 0.000045059 0.000124802 3 1 0.000300024 0.000246904 -0.000167324 4 6 0.000447135 0.001560371 0.000301185 5 1 -0.000077317 -0.000250638 -0.000164721 6 6 0.000401708 0.000230511 0.000717720 7 1 -0.000063799 -0.000221803 -0.000401181 8 1 0.000245874 -0.000220905 0.000127670 9 6 -0.000408104 -0.000169299 -0.000731033 10 1 -0.000191710 -0.000297619 -0.000014849 11 1 0.000089038 -0.000019821 0.000453759 12 6 -0.000733017 0.001176456 -0.000896682 13 1 0.000118127 -0.000140049 0.000249724 14 6 0.000746728 -0.000844613 0.000989107 15 1 -0.000349770 0.000229293 0.000063706 16 1 -0.000037546 -0.000018072 -0.000130668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560371 RMS 0.000513883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001174039 RMS 0.000294773 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.46D-04 DEPred=-1.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.3084D+00 3.7678D-01 Trust test= 1.03D+00 RLast= 1.26D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01074 0.01268 0.01547 Eigenvalues --- 0.02681 0.02683 0.02949 0.03501 0.04556 Eigenvalues --- 0.04796 0.05043 0.05208 0.09870 0.10838 Eigenvalues --- 0.13207 0.13220 0.14566 0.15982 0.15997 Eigenvalues --- 0.16000 0.16000 0.16309 0.19963 0.22001 Eigenvalues --- 0.22001 0.23945 0.28519 0.31315 0.36130 Eigenvalues --- 0.36510 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.38057 0.42036 Eigenvalues --- 0.53930 0.60790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.35270686D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03725 0.03293 -0.07018 Iteration 1 RMS(Cart)= 0.01472457 RMS(Int)= 0.00007664 Iteration 2 RMS(Cart)= 0.00011016 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 R2 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R3 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R4 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R5 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R6 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R7 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R8 2.90655 0.00075 -0.00068 0.00319 0.00251 2.90906 R9 2.05592 -0.00017 0.00008 -0.00051 -0.00043 2.05549 R10 2.05471 -0.00044 0.00009 -0.00204 -0.00195 2.05276 R11 2.86257 0.00001 -0.00029 0.00119 0.00090 2.86347 R12 2.03599 -0.00017 0.00010 -0.00067 -0.00056 2.03542 R13 2.48482 0.00117 -0.00002 0.00232 0.00230 2.48712 R14 2.02645 -0.00031 -0.00001 -0.00077 -0.00078 2.02567 R15 2.02887 -0.00003 0.00000 -0.00021 -0.00021 2.02866 A1 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 A2 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A3 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A4 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A5 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A6 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A7 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A8 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A9 2.03418 -0.00010 0.00015 -0.00247 -0.00233 2.03185 A10 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A11 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A12 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A13 1.88163 0.00041 -0.00100 0.00452 0.00352 1.88514 A14 1.90951 -0.00015 0.00104 -0.00071 0.00032 1.90984 A15 2.03418 -0.00010 0.00015 -0.00247 -0.00233 2.03185 A16 1.84997 0.00000 -0.00001 0.00109 0.00108 1.85104 A17 1.87372 -0.00036 -0.00035 -0.00097 -0.00131 1.87241 A18 1.90576 0.00021 0.00012 -0.00104 -0.00093 1.90483 A19 1.98731 0.00028 -0.00037 0.00372 0.00335 1.99066 A20 2.21879 -0.00003 0.00008 -0.00237 -0.00229 2.21651 A21 2.07685 -0.00025 0.00029 -0.00132 -0.00103 2.07582 A22 2.13864 0.00002 0.00009 -0.00058 -0.00049 2.13815 A23 2.11596 -0.00011 -0.00014 -0.00111 -0.00124 2.11472 A24 2.02841 0.00009 0.00001 0.00177 0.00178 2.03020 D1 -0.00228 0.00007 0.00031 -0.00129 -0.00097 -0.00325 D2 3.11454 0.00008 0.00075 0.00016 0.00090 3.11544 D3 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 D4 -0.04776 0.00025 -0.00087 0.00520 0.00432 -0.04344 D5 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D6 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D7 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D8 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D9 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D10 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D11 -2.86721 0.00014 -0.00315 0.01023 0.00708 -2.86014 D12 -0.86294 0.00028 -0.00316 0.01357 0.01041 -0.85252 D13 1.30908 0.00037 -0.00202 0.00966 0.00764 1.31672 D14 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D15 -3.03495 0.00020 -0.00430 0.01748 0.01318 -3.02177 D16 -0.86294 0.00028 -0.00316 0.01357 0.01041 -0.85252 D17 -0.76033 -0.00009 -0.00429 0.01080 0.00651 -0.75381 D18 1.24395 0.00006 -0.00429 0.01414 0.00985 1.25380 D19 -2.86721 0.00014 -0.00315 0.01023 0.00708 -2.86014 D20 3.08521 0.00019 0.00897 0.00247 0.01144 3.09665 D21 -0.03269 0.00019 0.00855 0.00115 0.00969 -0.02300 D22 0.97412 0.00000 0.01045 -0.00102 0.00943 0.98355 D23 -2.14378 0.00001 0.01002 -0.00234 0.00768 -2.13610 D24 -1.02405 0.00009 0.01058 -0.00126 0.00932 -1.01473 D25 2.14124 0.00009 0.01016 -0.00259 0.00757 2.14881 D26 -0.04776 0.00025 -0.00087 0.00519 0.00432 -0.04344 D27 3.11454 0.00008 0.00075 0.00016 0.00090 3.11544 D28 3.11861 0.00024 -0.00131 0.00375 0.00244 3.12105 D29 -0.00228 0.00007 0.00031 -0.00129 -0.00097 -0.00325 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.054350 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-2.399338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.008925 0.193509 -0.898012 2 1 0 -3.223832 -0.498631 -1.136799 3 1 0 -5.001855 -0.099722 -1.175795 4 6 0 -3.752886 1.327367 -0.280758 5 1 0 -2.735362 1.555821 -0.011315 6 6 0 -4.747712 2.408440 0.090294 7 1 0 -4.700660 2.583303 1.161370 8 1 0 -4.413351 3.330454 -0.380047 9 6 0 -6.209963 2.165330 -0.325022 10 1 0 -6.739652 3.113237 -0.261548 11 1 0 -6.244558 1.871211 -1.370150 12 6 0 -6.986792 1.159466 0.500115 13 1 0 -8.016860 1.051095 0.204544 14 6 0 -6.538706 0.454810 1.517401 15 1 0 -5.520296 0.504110 1.848260 16 1 0 -7.181227 -0.217925 2.053164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073521 0.000000 3 H 1.071941 1.822639 0.000000 4 C 1.316128 2.084939 2.097045 0.000000 5 H 2.064967 2.392925 3.038721 1.077100 0.000000 6 C 2.535444 3.504144 2.821072 1.515281 2.187883 7 H 3.229654 4.118363 3.570950 2.134335 2.508646 8 H 3.205039 4.080382 3.570107 2.111500 2.470006 9 C 3.010144 4.083215 2.704404 2.596415 3.541577 10 H 4.048058 5.115921 3.765488 3.480011 4.303777 11 H 2.834723 3.846477 2.338090 2.773260 3.776289 12 C 3.428633 4.425906 2.886903 3.331082 4.300386 13 H 4.244364 5.212865 3.509982 4.300386 5.309949 14 C 3.507462 4.352266 3.150035 3.428633 4.244364 15 H 3.150035 3.897411 3.127028 2.886903 3.509982 16 H 4.352266 5.090740 3.897411 4.425906 5.212865 6 7 8 9 10 6 C 0.000000 7 H 1.086275 0.000000 8 H 1.087717 1.736879 0.000000 9 C 1.539406 2.159180 2.142045 0.000000 10 H 2.142045 2.542246 2.339424 1.087717 0.000000 11 H 2.159180 3.049473 2.542246 1.086275 1.736879 12 C 2.596415 2.773260 3.480011 1.515281 2.111500 13 H 3.541577 3.776289 4.303777 2.187883 2.470006 14 C 3.010144 2.834723 4.048058 2.535444 3.205039 15 H 2.704404 2.338090 3.765488 2.821072 3.570107 16 H 4.083215 3.846477 5.115921 3.504144 4.080382 11 12 13 14 15 11 H 0.000000 12 C 2.134335 0.000000 13 H 2.508646 1.077100 0.000000 14 C 3.229654 1.316128 2.064967 0.000000 15 H 3.570950 2.097045 3.038721 1.071941 0.000000 16 H 4.118363 2.084939 2.392925 1.073521 1.822639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.656863 -0.995956 -0.574785 2 1 0 2.467471 -1.697989 -0.624897 3 1 0 0.874123 -1.121424 -1.296335 4 6 0 1.630423 -0.050303 0.340219 5 1 0 2.438810 0.011464 1.049331 6 6 0 0.574797 1.023129 0.511909 7 1 0 0.164485 0.961789 1.515839 8 1 0 1.079155 1.984937 0.451276 9 6 0 -0.574797 1.023129 -0.511909 10 1 0 -1.079155 1.984937 -0.451276 11 1 0 -0.164485 0.961789 -1.515839 12 6 0 -1.630423 -0.050303 -0.340219 13 1 0 -2.438810 0.011464 -1.049331 14 6 0 -1.656863 -0.995956 0.574785 15 1 0 -0.874123 -1.121424 1.296335 16 1 0 -2.467471 -1.697989 0.624897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2884444 2.6017258 2.1693021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8080803716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauche HF321-G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001783 0.000000 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687712155 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249288 0.000434199 0.000208805 2 1 -0.000050362 -0.000114206 0.000057236 3 1 0.000102296 -0.000073864 -0.000090520 4 6 -0.000514591 -0.000273792 -0.000382220 5 1 -0.000014068 0.000042730 -0.000041216 6 6 0.000268117 -0.000183582 -0.000053842 7 1 -0.000075406 0.000105987 0.000146459 8 1 -0.000111990 0.000027555 0.000064997 9 6 -0.000228658 -0.000194164 0.000136031 10 1 0.000107033 0.000019900 -0.000075322 11 1 0.000059218 0.000048981 -0.000180179 12 6 0.000541612 0.000015114 0.000438507 13 1 0.000003571 0.000057753 0.000019355 14 6 -0.000320894 0.000251319 -0.000357963 15 1 -0.000089495 -0.000048700 0.000117190 16 1 0.000074328 -0.000115229 -0.000007317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541612 RMS 0.000203225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488707 RMS 0.000139794 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.00D-05 DEPred=-2.40D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.3084D+00 1.3380D-01 Trust test= 8.35D-01 RLast= 4.46D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00216 0.00237 0.01070 0.01266 0.01568 Eigenvalues --- 0.02658 0.02681 0.02682 0.03516 0.04366 Eigenvalues --- 0.04932 0.05107 0.05205 0.09853 0.11156 Eigenvalues --- 0.13162 0.13192 0.14895 0.15914 0.15998 Eigenvalues --- 0.16000 0.16000 0.16296 0.20483 0.22000 Eigenvalues --- 0.22001 0.24394 0.28519 0.31777 0.35967 Eigenvalues --- 0.36450 0.37180 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38640 0.41387 Eigenvalues --- 0.53930 0.64224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.81581233D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86112 0.18754 -0.02956 -0.01909 Iteration 1 RMS(Cart)= 0.00217704 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 R2 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R3 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R4 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R5 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R6 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R7 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R8 2.90906 -0.00017 -0.00087 0.00013 -0.00074 2.90832 R9 2.05549 -0.00004 0.00018 -0.00013 0.00005 2.05554 R10 2.05276 0.00016 0.00013 0.00019 0.00032 2.05308 R11 2.86347 -0.00010 -0.00021 -0.00072 -0.00093 2.86254 R12 2.03542 -0.00001 0.00013 -0.00012 0.00001 2.03543 R13 2.48712 -0.00035 -0.00037 -0.00018 -0.00055 2.48657 R14 2.02567 -0.00005 0.00015 -0.00015 0.00000 2.02567 R15 2.02866 0.00002 0.00003 0.00004 0.00006 2.02872 A1 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 A2 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A3 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A4 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A5 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A6 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A7 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A8 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A9 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A10 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A11 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A12 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A13 1.88514 -0.00009 -0.00094 0.00043 -0.00050 1.88464 A14 1.90984 -0.00009 0.00016 -0.00035 -0.00018 1.90965 A15 2.03185 0.00008 0.00040 -0.00052 -0.00012 2.03173 A16 1.85104 -0.00001 -0.00030 -0.00046 -0.00076 1.85029 A17 1.87241 0.00001 0.00028 0.00011 0.00039 1.87280 A18 1.90483 0.00009 0.00031 0.00078 0.00109 1.90592 A19 1.99066 -0.00027 -0.00068 -0.00049 -0.00117 1.98949 A20 2.21651 0.00049 0.00042 0.00132 0.00174 2.21825 A21 2.07582 -0.00022 0.00024 -0.00079 -0.00055 2.07527 A22 2.13815 0.00013 0.00020 0.00061 0.00081 2.13896 A23 2.11472 0.00002 0.00004 0.00022 0.00026 2.11498 A24 2.03020 -0.00015 -0.00023 -0.00083 -0.00106 2.02913 D1 -0.00325 0.00009 0.00037 0.00175 0.00212 -0.00113 D2 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D3 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 D4 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D5 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D6 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D7 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D8 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D9 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D10 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D11 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D12 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D13 1.31672 0.00011 -0.00211 0.00511 0.00300 1.31972 D14 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D15 -3.02177 -0.00011 -0.00383 0.00438 0.00055 -3.02122 D16 -0.85252 0.00000 -0.00297 0.00474 0.00177 -0.85075 D17 -0.75381 0.00011 -0.00229 0.00536 0.00308 -0.75074 D18 1.25380 0.00000 -0.00306 0.00487 0.00181 1.25562 D19 -2.86014 0.00011 -0.00220 0.00524 0.00304 -2.85710 D20 3.09665 -0.00001 0.00154 -0.00319 -0.00165 3.09500 D21 -0.02300 -0.00002 0.00245 -0.00546 -0.00301 -0.02601 D22 0.98355 0.00004 0.00228 -0.00350 -0.00122 0.98233 D23 -2.13610 0.00003 0.00319 -0.00577 -0.00258 -2.13868 D24 -1.01473 0.00000 0.00233 -0.00340 -0.00108 -1.01580 D25 2.14881 -0.00001 0.00323 -0.00567 -0.00244 2.14637 D26 -0.04344 0.00006 -0.00057 0.00404 0.00347 -0.03997 D27 3.11544 0.00010 -0.00059 0.00413 0.00354 3.11898 D28 3.12105 0.00004 0.00038 0.00167 0.00205 3.12310 D29 -0.00325 0.00009 0.00037 0.00175 0.00212 -0.00113 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.006537 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-3.819316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.007505 0.193225 -0.898523 2 1 0 -3.221697 -0.498783 -1.135482 3 1 0 -4.999555 -0.102053 -1.177281 4 6 0 -3.753218 1.327985 -0.282830 5 1 0 -2.735756 1.558119 -0.014566 6 6 0 -4.747795 2.407933 0.090161 7 1 0 -4.700637 2.582549 1.161445 8 1 0 -4.414478 3.330828 -0.379259 9 6 0 -6.209788 2.164949 -0.324697 10 1 0 -6.738588 3.113469 -0.262468 11 1 0 -6.244428 1.870505 -1.369908 12 6 0 -6.986678 1.160933 0.501733 13 1 0 -8.017068 1.054554 0.206542 14 6 0 -6.540062 0.454488 1.518044 15 1 0 -5.522152 0.502194 1.850670 16 1 0 -7.183231 -0.219023 2.052119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073554 0.000000 3 H 1.071941 1.822065 0.000000 4 C 1.315834 2.084853 2.097238 0.000000 5 H 2.064379 2.392371 3.038563 1.077105 0.000000 6 C 2.535834 3.504307 2.823087 1.514791 2.186653 7 H 3.229980 4.117978 3.572965 2.134822 2.508629 8 H 3.206215 4.081730 3.572650 2.111385 2.468524 9 C 3.011149 4.084302 2.707556 2.595573 3.540243 10 H 4.048605 5.116545 3.768381 3.478621 4.301539 11 H 2.835365 3.847776 2.340469 2.771678 3.774297 12 C 3.431129 4.428342 2.891864 3.331473 4.300543 13 H 4.247310 5.216269 3.515407 4.300543 5.309870 14 C 3.510256 4.354477 3.153994 3.431129 4.247310 15 H 3.153994 3.900147 3.131566 2.891864 3.515407 16 H 4.354477 5.092428 3.900147 4.428342 5.216269 6 7 8 9 10 6 C 0.000000 7 H 1.086446 0.000000 8 H 1.087746 1.736542 0.000000 9 C 1.539016 2.158829 2.141352 0.000000 10 H 2.141352 2.542174 2.337172 1.087746 0.000000 11 H 2.158829 3.049270 2.542174 1.086446 1.736542 12 C 2.595573 2.771678 3.478621 1.514791 2.111385 13 H 3.540243 3.774297 4.301539 2.186653 2.468524 14 C 3.011149 2.835365 4.048605 2.535834 3.206215 15 H 2.707556 2.340469 3.768381 2.823087 3.572650 16 H 4.084302 3.847776 5.116545 3.504307 4.081730 11 12 13 14 15 11 H 0.000000 12 C 2.134822 0.000000 13 H 2.508629 1.077105 0.000000 14 C 3.229980 1.315834 2.064379 0.000000 15 H 3.572965 2.097238 3.038563 1.071941 0.000000 16 H 4.117978 2.084853 2.392371 1.073554 1.822065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658776 -0.996334 -0.573530 2 1 0 2.469293 -1.698699 -0.621126 3 1 0 0.877759 -1.123674 -1.296617 4 6 0 1.630757 -0.049296 0.339572 5 1 0 2.439085 0.014358 1.048593 6 6 0 0.574410 1.022606 0.512051 7 1 0 0.163385 0.960972 1.515855 8 1 0 1.077477 1.985183 0.452368 9 6 0 -0.574410 1.022606 -0.512051 10 1 0 -1.077477 1.985183 -0.452368 11 1 0 -0.163385 0.960972 -1.515855 12 6 0 -1.630757 -0.049296 -0.339572 13 1 0 -2.439085 0.014358 -1.048593 14 6 0 -1.658776 -0.996334 0.573530 15 1 0 -0.877759 -1.123674 1.296617 16 1 0 -2.469293 -1.698699 0.621126 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2910305 2.5998157 2.1674656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7991383312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauche HF321-G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000259 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723737. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687715566 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038877 0.000057872 -0.000029471 2 1 0.000007798 0.000009297 -0.000021514 3 1 0.000010503 -0.000034749 0.000036463 4 6 -0.000050757 -0.000036729 0.000039418 5 1 0.000032541 -0.000038290 0.000011534 6 6 0.000149733 0.000118695 -0.000156335 7 1 0.000010171 -0.000058761 0.000050619 8 1 -0.000034661 -0.000007065 0.000037658 9 6 -0.000176792 0.000140355 0.000099970 10 1 0.000036959 -0.000014930 -0.000032873 11 1 0.000003813 -0.000075115 -0.000021490 12 6 0.000058654 -0.000038874 -0.000022968 13 1 -0.000023815 -0.000045242 0.000006641 14 6 -0.000050767 0.000055945 0.000004707 15 1 -0.000001859 -0.000047991 -0.000018460 16 1 -0.000010397 0.000015581 0.000016101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176792 RMS 0.000060160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149083 RMS 0.000040205 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.41D-06 DEPred=-3.82D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 2.3084D+00 4.1498D-02 Trust test= 8.93D-01 RLast= 1.38D-02 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00200 0.00237 0.00967 0.01266 0.01604 Eigenvalues --- 0.02681 0.02682 0.03175 0.03515 0.04788 Eigenvalues --- 0.04963 0.05129 0.05207 0.09851 0.11059 Eigenvalues --- 0.13192 0.13965 0.14899 0.15578 0.15998 Eigenvalues --- 0.16000 0.16000 0.16240 0.19877 0.21998 Eigenvalues --- 0.22001 0.24421 0.28519 0.31887 0.35766 Eigenvalues --- 0.36655 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37282 0.38524 0.40581 Eigenvalues --- 0.53930 0.63156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.50287456D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99495 0.03219 -0.03087 0.00156 0.00218 Iteration 1 RMS(Cart)= 0.00202243 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 R2 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R3 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R4 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R5 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R6 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R7 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R8 2.90832 0.00015 0.00012 0.00013 0.00025 2.90857 R9 2.05554 -0.00003 -0.00002 -0.00014 -0.00016 2.05538 R10 2.05308 0.00004 -0.00005 0.00013 0.00008 2.05317 R11 2.86254 0.00005 0.00004 0.00001 0.00005 2.86259 R12 2.03543 0.00003 -0.00002 0.00006 0.00004 2.03547 R13 2.48657 -0.00003 0.00007 -0.00001 0.00006 2.48663 R14 2.02567 -0.00001 -0.00002 0.00000 -0.00002 2.02565 R15 2.02872 0.00000 -0.00001 0.00001 0.00000 2.02873 A1 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 A2 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A3 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A4 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A5 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A6 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A7 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A8 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A9 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A10 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A11 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A12 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A13 1.88464 -0.00003 0.00014 -0.00012 0.00003 1.88467 A14 1.90965 -0.00003 -0.00002 -0.00025 -0.00027 1.90938 A15 2.03173 0.00010 -0.00007 -0.00002 -0.00009 2.03164 A16 1.85029 0.00002 0.00004 0.00013 0.00017 1.85046 A17 1.87280 -0.00001 -0.00004 0.00063 0.00059 1.87339 A18 1.90592 -0.00005 -0.00004 -0.00033 -0.00038 1.90554 A19 1.98949 0.00000 0.00012 0.00004 0.00016 1.98965 A20 2.21825 0.00008 -0.00008 0.00030 0.00022 2.21847 A21 2.07527 -0.00008 -0.00004 -0.00035 -0.00038 2.07489 A22 2.13896 0.00003 -0.00003 0.00019 0.00016 2.13912 A23 2.11498 -0.00002 -0.00002 -0.00005 -0.00007 2.11490 A24 2.02913 -0.00001 0.00005 -0.00015 -0.00010 2.02903 D1 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 D2 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D3 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 D4 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D5 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D6 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D7 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D8 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D9 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D10 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D11 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D12 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D13 1.31972 0.00000 0.00029 0.00250 0.00278 1.32251 D14 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D15 -3.02122 0.00003 0.00054 0.00385 0.00439 -3.01683 D16 -0.85075 0.00001 0.00042 0.00317 0.00359 -0.84716 D17 -0.75074 0.00004 0.00031 0.00392 0.00423 -0.74650 D18 1.25562 0.00004 0.00043 0.00389 0.00431 1.25993 D19 -2.85710 0.00002 0.00030 0.00321 0.00351 -2.85359 D20 3.09500 0.00000 -0.00001 -0.00169 -0.00169 3.09331 D21 -0.02601 0.00002 -0.00009 -0.00121 -0.00129 -0.02730 D22 0.98233 -0.00001 -0.00011 -0.00200 -0.00212 0.98022 D23 -2.13868 0.00000 -0.00019 -0.00153 -0.00172 -2.14039 D24 -1.01580 0.00000 -0.00012 -0.00232 -0.00244 -1.01824 D25 2.14637 0.00001 -0.00020 -0.00184 -0.00204 2.14433 D26 -0.03997 -0.00005 0.00011 -0.00126 -0.00115 -0.04112 D27 3.11898 -0.00003 0.00003 -0.00050 -0.00047 3.11851 D28 3.12310 -0.00003 0.00002 -0.00077 -0.00074 3.12236 D29 -0.00113 -0.00002 -0.00006 -0.00001 -0.00006 -0.00120 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005211 0.001800 NO RMS Displacement 0.002023 0.001200 NO Predicted change in Energy=-5.697872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.006342 0.193687 -0.899784 2 1 0 -3.219950 -0.497247 -1.137940 3 1 0 -4.998343 -0.102968 -1.177208 4 6 0 -3.752687 1.328396 -0.283666 5 1 0 -2.735071 1.559137 -0.016431 6 6 0 -4.747780 2.407453 0.090636 7 1 0 -4.701142 2.579791 1.162357 8 1 0 -4.415027 3.331461 -0.376797 9 6 0 -6.209687 2.164324 -0.324931 10 1 0 -6.738070 3.113128 -0.264993 11 1 0 -6.243350 1.867775 -1.369626 12 6 0 -6.987315 1.161538 0.502348 13 1 0 -8.018019 1.056092 0.207851 14 6 0 -6.541347 0.455187 1.519052 15 1 0 -5.523155 0.501109 1.851032 16 1 0 -7.185351 -0.216991 2.053800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073555 0.000000 3 H 1.071930 1.821999 0.000000 4 C 1.315867 2.084842 2.097350 0.000000 5 H 2.064194 2.391988 3.038486 1.077126 0.000000 6 C 2.536025 3.504418 2.823548 1.514819 2.186802 7 H 3.229344 4.117458 3.571987 2.134605 2.509325 8 H 3.207205 4.082469 3.574384 2.111785 2.468450 9 C 3.011410 4.084540 2.708199 2.595636 3.540392 10 H 4.048262 5.116054 3.768562 3.478236 4.301241 11 H 2.833289 3.845512 2.338995 2.770134 3.772853 12 C 3.433498 4.431157 2.894113 3.332938 4.302185 13 H 4.250194 5.219721 3.518558 4.302185 5.311582 14 C 3.513601 4.358717 3.156297 3.433498 4.250194 15 H 3.156297 3.903257 3.132183 2.894113 3.518558 16 H 4.358717 5.098054 3.903257 4.431157 5.219721 6 7 8 9 10 6 C 0.000000 7 H 1.086490 0.000000 8 H 1.087662 1.736624 0.000000 9 C 1.539149 2.158784 2.141425 0.000000 10 H 2.141425 2.543787 2.335958 1.087662 0.000000 11 H 2.158784 3.048985 2.543787 1.086490 1.736624 12 C 2.595636 2.770134 3.478236 1.514819 2.111785 13 H 3.540392 3.772853 4.301241 2.186802 2.468450 14 C 3.011410 2.833289 4.048262 2.536025 3.207205 15 H 2.708199 2.338995 3.768562 2.823548 3.574384 16 H 4.084540 3.845512 5.116054 3.504418 4.082469 11 12 13 14 15 11 H 0.000000 12 C 2.134605 0.000000 13 H 2.509325 1.077126 0.000000 14 C 3.229344 1.315867 2.064194 0.000000 15 H 3.571987 2.097350 3.038486 1.071930 0.000000 16 H 4.117458 2.084842 2.391988 1.073555 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133481 1.342225 0.995856 2 1 0 1.470673 2.081985 1.696983 3 1 0 1.525782 0.353033 1.124823 4 6 0 0.271191 1.644255 0.048893 5 1 0 -0.098294 2.653971 -0.015553 6 6 0 -0.271191 0.720209 -1.021918 7 1 0 -1.355563 0.697514 -0.958030 8 1 0 -0.036489 1.167409 -1.985213 9 6 0 0.271191 -0.720209 -1.021918 10 1 0 0.036489 -1.167409 -1.985213 11 1 0 1.355563 -0.697514 -0.958030 12 6 0 -0.271191 -1.644255 0.048893 13 1 0 0.098294 -2.653971 -0.015553 14 6 0 -1.133481 -1.342225 0.995856 15 1 0 -1.525782 -0.353033 1.124823 16 1 0 -1.470673 -2.081985 1.696983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7730930006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\part b\gauche HF321-G opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.583134 0.583134 0.399943 -0.399943 Ang= 108.66 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.687716103 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000011821 0.000046795 0.000061972 2 1 0.000006919 0.000003758 -0.000004465 3 1 -0.000008543 -0.000003466 -0.000007148 4 6 -0.000007322 -0.000017104 -0.000066868 5 1 0.000011528 -0.000004805 0.000017716 6 6 0.000054478 0.000005967 -0.000007701 7 1 0.000015565 -0.000002103 0.000016707 8 1 0.000027454 -0.000014904 0.000001046 9 6 -0.000054863 -0.000002278 0.000006898 10 1 -0.000023900 -0.000019113 0.000006355 11 1 -0.000014111 -0.000011814 -0.000013678 12 6 0.000007676 0.000013722 0.000067604 13 1 -0.000009581 -0.000013837 -0.000013660 14 6 -0.000018153 0.000013826 -0.000075162 15 1 0.000008744 0.000001541 0.000007567 16 1 -0.000007710 0.000003814 0.000002817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075162 RMS 0.000026014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111559 RMS 0.000022002 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.36D-07 DEPred=-5.70D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.35D-02 DXMaxT set to 1.37D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.00201 0.00237 0.00937 0.01265 0.01904 Eigenvalues --- 0.02681 0.02682 0.03244 0.03516 0.04702 Eigenvalues --- 0.04930 0.05121 0.05207 0.09850 0.11480 Eigenvalues --- 0.13191 0.14020 0.14876 0.15313 0.15998 Eigenvalues --- 0.16000 0.16000 0.16339 0.19946 0.21999 Eigenvalues --- 0.22001 0.24195 0.28519 0.32659 0.34111 Eigenvalues --- 0.36675 0.37161 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38227 0.39559 Eigenvalues --- 0.53930 0.62012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.94090181D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92843 0.09971 -0.02259 -0.01611 0.01056 Iteration 1 RMS(Cart)= 0.00037427 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 2.73D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R2 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R3 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R4 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R5 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R6 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R7 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R8 2.90857 0.00011 0.00007 0.00024 0.00031 2.90888 R9 2.05538 0.00000 -0.00002 -0.00001 -0.00003 2.05535 R10 2.05317 0.00002 0.00004 0.00001 0.00005 2.05322 R11 2.86259 -0.00001 -0.00002 -0.00002 -0.00004 2.86255 R12 2.03547 0.00001 -0.00001 0.00006 0.00005 2.03552 R13 2.48663 -0.00007 0.00001 -0.00010 -0.00009 2.48654 R14 2.02565 0.00001 -0.00001 0.00005 0.00003 2.02569 R15 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 A1 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 A2 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A3 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A4 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A5 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A6 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A7 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A8 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A9 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A10 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A11 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A12 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A13 1.88467 0.00001 0.00005 0.00005 0.00010 1.88477 A14 1.90938 0.00000 0.00004 -0.00003 0.00001 1.90939 A15 2.03164 0.00004 -0.00002 0.00016 0.00014 2.03178 A16 1.85046 0.00000 0.00001 0.00001 0.00002 1.85048 A17 1.87339 -0.00003 -0.00009 -0.00003 -0.00012 1.87327 A18 1.90554 -0.00002 0.00001 -0.00017 -0.00016 1.90538 A19 1.98965 0.00000 0.00001 -0.00005 -0.00004 1.98961 A20 2.21847 0.00001 0.00000 0.00010 0.00010 2.21857 A21 2.07489 -0.00001 0.00000 -0.00005 -0.00005 2.07484 A22 2.13912 0.00001 -0.00002 0.00009 0.00007 2.13919 A23 2.11490 -0.00001 0.00003 -0.00010 -0.00006 2.11484 A24 2.02903 0.00000 -0.00002 0.00001 0.00000 2.02903 D1 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 D2 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D3 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 D4 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D5 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D6 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D7 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D8 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D9 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D10 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D11 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D12 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D13 1.32251 0.00000 0.00006 -0.00006 0.00000 1.32251 D14 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D15 -3.01683 0.00001 0.00000 0.00021 0.00021 -3.01662 D16 -0.84716 0.00000 0.00003 0.00007 0.00011 -0.84705 D17 -0.74650 -0.00001 -0.00012 0.00017 0.00005 -0.74646 D18 1.25993 0.00000 -0.00006 0.00019 0.00013 1.26006 D19 -2.85359 -0.00001 -0.00003 0.00005 0.00003 -2.85357 D20 3.09331 0.00001 -0.00005 0.00021 0.00016 3.09347 D21 -0.02730 0.00000 -0.00034 -0.00020 -0.00055 -0.02785 D22 0.98022 -0.00001 -0.00004 0.00005 0.00002 0.98024 D23 -2.14039 -0.00002 -0.00033 -0.00036 -0.00069 -2.14108 D24 -1.01824 0.00002 -0.00001 0.00015 0.00014 -1.01810 D25 2.14433 0.00000 -0.00030 -0.00027 -0.00057 2.14376 D26 -0.04112 0.00001 0.00013 0.00051 0.00064 -0.04048 D27 3.11851 0.00000 0.00032 -0.00014 0.00018 3.11869 D28 3.12236 0.00000 -0.00017 0.00007 -0.00010 3.12226 D29 -0.00120 -0.00001 0.00002 -0.00057 -0.00056 -0.00175 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-7.536154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0719 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3159 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5391 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3159 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2548 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1751 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.5626 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8822 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1088 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9985 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1794 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.3371 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4042 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0235 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3997 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9834 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9834 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.3997 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4042 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0235 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3371 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1794 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9985 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1088 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8822 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5626 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1751 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2548 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0685 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 178.6773 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.898 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -2.3561 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8611 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6355 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5644 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.341 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1624 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2335 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.4988 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5387 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.774 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.1885 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8515 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.5387 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.7715 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.1885 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.4988 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2335 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5644 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1624 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.6355 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.341 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8611 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.3561 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.6773 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.898 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.006342 0.193687 -0.899784 2 1 0 -3.219950 -0.497247 -1.137940 3 1 0 -4.998343 -0.102968 -1.177208 4 6 0 -3.752687 1.328396 -0.283666 5 1 0 -2.735071 1.559137 -0.016431 6 6 0 -4.747780 2.407453 0.090636 7 1 0 -4.701142 2.579791 1.162357 8 1 0 -4.415027 3.331461 -0.376797 9 6 0 -6.209687 2.164324 -0.324931 10 1 0 -6.738070 3.113128 -0.264993 11 1 0 -6.243350 1.867775 -1.369626 12 6 0 -6.987315 1.161538 0.502348 13 1 0 -8.018019 1.056092 0.207851 14 6 0 -6.541347 0.455187 1.519052 15 1 0 -5.523155 0.501109 1.851032 16 1 0 -7.185351 -0.216991 2.053800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073555 0.000000 3 H 1.071930 1.821999 0.000000 4 C 1.315867 2.084842 2.097350 0.000000 5 H 2.064194 2.391988 3.038486 1.077126 0.000000 6 C 2.536025 3.504418 2.823548 1.514819 2.186802 7 H 3.229344 4.117458 3.571987 2.134605 2.509325 8 H 3.207205 4.082469 3.574384 2.111785 2.468450 9 C 3.011410 4.084540 2.708199 2.595636 3.540392 10 H 4.048262 5.116054 3.768562 3.478236 4.301241 11 H 2.833289 3.845512 2.338995 2.770134 3.772853 12 C 3.433498 4.431157 2.894113 3.332938 4.302185 13 H 4.250194 5.219721 3.518558 4.302185 5.311582 14 C 3.513601 4.358717 3.156297 3.433498 4.250194 15 H 3.156297 3.903257 3.132183 2.894113 3.518558 16 H 4.358717 5.098054 3.903257 4.431157 5.219721 6 7 8 9 10 6 C 0.000000 7 H 1.086490 0.000000 8 H 1.087662 1.736624 0.000000 9 C 1.539149 2.158784 2.141425 0.000000 10 H 2.141425 2.543787 2.335958 1.087662 0.000000 11 H 2.158784 3.048985 2.543787 1.086490 1.736624 12 C 2.595636 2.770134 3.478236 1.514819 2.111785 13 H 3.540392 3.772853 4.301241 2.186802 2.468450 14 C 3.011410 2.833289 4.048262 2.536025 3.207205 15 H 2.708199 2.338995 3.768562 2.823548 3.574384 16 H 4.084540 3.845512 5.116054 3.504418 4.082469 11 12 13 14 15 11 H 0.000000 12 C 2.134605 0.000000 13 H 2.509325 1.077126 0.000000 14 C 3.229344 1.315867 2.064194 0.000000 15 H 3.571987 2.097350 3.038486 1.071930 0.000000 16 H 4.117458 2.084842 2.391988 1.073555 1.821999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.528014 1.675574 0.995856 2 1 0 0.553757 2.488150 1.696983 3 1 0 1.271522 0.914262 1.124823 4 6 0 -0.384047 1.621612 0.048893 5 1 0 -1.114422 2.410662 -0.015553 6 6 0 -0.528014 0.559863 -1.021918 7 1 0 -1.519711 0.120642 -0.958030 8 1 0 -0.483978 1.062986 -1.985213 9 6 0 0.528014 -0.559863 -1.021918 10 1 0 0.483978 -1.062986 -1.985213 11 1 0 1.519711 -0.120642 -0.958030 12 6 0 0.384047 -1.621612 0.048893 13 1 0 1.114422 -2.410662 -0.015553 14 6 0 -0.528014 -1.675574 0.995856 15 1 0 -1.271522 -0.914262 1.124823 16 1 0 -0.553757 -2.488150 1.696983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944347 2.5966332 2.1660777 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16868 -11.16843 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09942 -1.04286 -0.97396 -0.88531 Alpha occ. eigenvalues -- -0.76333 -0.72001 -0.65810 -0.64877 -0.59783 Alpha occ. eigenvalues -- -0.58970 -0.54559 -0.53764 -0.49748 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34765 Alpha virt. eigenvalues -- 0.19445 0.19968 0.26776 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36166 0.36920 0.38838 Alpha virt. eigenvalues -- 0.39062 0.39237 0.40771 0.51502 0.52367 Alpha virt. eigenvalues -- 0.58871 0.64708 0.85311 0.90948 0.91951 Alpha virt. eigenvalues -- 0.94942 0.99228 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09178 1.09408 1.11294 1.11755 1.15045 Alpha virt. eigenvalues -- 1.19443 1.21594 1.33702 1.33740 1.36438 Alpha virt. eigenvalues -- 1.37472 1.38142 1.40896 1.42921 1.43971 Alpha virt. eigenvalues -- 1.44873 1.48467 1.51479 1.63185 1.65935 Alpha virt. eigenvalues -- 1.70902 1.78136 1.99484 2.04425 2.26764 Alpha virt. eigenvalues -- 2.65533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202859 0.397001 0.396640 0.548284 -0.044973 -0.069816 2 H 0.397001 0.468710 -0.021470 -0.052350 -0.002727 0.002537 3 H 0.396640 -0.021470 0.455065 -0.049626 0.002265 -0.002900 4 C 0.548284 -0.052350 -0.049626 5.255862 0.403811 0.268280 5 H -0.044973 -0.002727 0.002265 0.403811 0.465880 -0.042417 6 C -0.069816 0.002537 -0.002900 0.268280 -0.042417 5.429769 7 H 0.000876 -0.000053 0.000042 -0.048593 -0.000361 0.382916 8 H 0.001054 -0.000058 0.000025 -0.050645 -0.000821 0.390280 9 C -0.003172 0.000014 -0.001321 -0.072174 0.002274 0.257304 10 H -0.000034 0.000000 0.000093 0.003276 -0.000028 -0.041988 11 H 0.002151 -0.000044 0.000036 -0.002282 0.000023 -0.042191 12 C -0.001534 0.000007 0.001306 0.003953 -0.000068 -0.072174 13 H 0.000024 0.000000 0.000027 -0.000068 0.000000 0.002274 14 C -0.002597 0.000034 0.001269 -0.001534 0.000024 -0.003172 15 H 0.001269 0.000010 0.000022 0.001306 0.000027 -0.001321 16 H 0.000034 0.000000 0.000010 0.000007 0.000000 0.000014 7 8 9 10 11 12 1 C 0.000876 0.001054 -0.003172 -0.000034 0.002151 -0.001534 2 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 3 H 0.000042 0.000025 -0.001321 0.000093 0.000036 0.001306 4 C -0.048593 -0.050645 -0.072174 0.003276 -0.002282 0.003953 5 H -0.000361 -0.000821 0.002274 -0.000028 0.000023 -0.000068 6 C 0.382916 0.390280 0.257304 -0.041988 -0.042191 -0.072174 7 H 0.509656 -0.028477 -0.042191 -0.001064 0.003381 -0.002282 8 H -0.028477 0.506690 -0.041988 -0.003295 -0.001064 0.003276 9 C -0.042191 -0.041988 5.429769 0.390280 0.382916 0.268280 10 H -0.001064 -0.003295 0.390280 0.506690 -0.028477 -0.050645 11 H 0.003381 -0.001064 0.382916 -0.028477 0.509656 -0.048593 12 C -0.002282 0.003276 0.268280 -0.050645 -0.048593 5.255862 13 H 0.000023 -0.000028 -0.042417 -0.000821 -0.000361 0.403811 14 C 0.002151 -0.000034 -0.069816 0.001054 0.000876 0.548284 15 H 0.000036 0.000093 -0.002900 0.000025 0.000042 -0.049626 16 H -0.000044 0.000000 0.002537 -0.000058 -0.000053 -0.052350 13 14 15 16 1 C 0.000024 -0.002597 0.001269 0.000034 2 H 0.000000 0.000034 0.000010 0.000000 3 H 0.000027 0.001269 0.000022 0.000010 4 C -0.000068 -0.001534 0.001306 0.000007 5 H 0.000000 0.000024 0.000027 0.000000 6 C 0.002274 -0.003172 -0.001321 0.000014 7 H 0.000023 0.002151 0.000036 -0.000044 8 H -0.000028 -0.000034 0.000093 0.000000 9 C -0.042417 -0.069816 -0.002900 0.002537 10 H -0.000821 0.001054 0.000025 -0.000058 11 H -0.000361 0.000876 0.000042 -0.000053 12 C 0.403811 0.548284 -0.049626 -0.052350 13 H 0.465880 -0.044973 0.002265 -0.002727 14 C -0.044973 5.202859 0.396640 0.397001 15 H 0.002265 0.396640 0.455065 -0.021470 16 H -0.002727 0.397001 -0.021470 0.468710 Mulliken charges: 1 1 C -0.428067 2 H 0.208387 3 H 0.218517 4 C -0.207508 5 H 0.217092 6 C -0.457396 7 H 0.223983 8 H 0.224993 9 C -0.457396 10 H 0.224993 11 H 0.223983 12 C -0.207508 13 H 0.217092 14 C -0.428067 15 H 0.218517 16 H 0.208387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001163 4 C 0.009583 6 C -0.008420 9 C -0.008420 12 C 0.009583 14 C -0.001163 Electronic spatial extent (au): = 654.9246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4557 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9173 YY= 10.7245 ZZ= -38.4502 XY= -136.4338 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3696 YY= 49.2722 ZZ= 0.0975 XY= -136.4338 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3652 XYY= 0.0000 XXY= 0.0000 XXZ= -113.1828 XZZ= 0.0000 YZZ= 0.0000 YYZ= 118.7369 XYZ= -48.0658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.6719 YYYY= -175.0170 ZZZZ= -243.1680 XXXY= -259.3499 XXXZ= 0.0000 YYYX= -420.1226 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -189.3073 XXZZ= -159.6881 YYZZ= -21.1693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -107.6994 N-N= 2.237730930006D+02 E-N=-9.858041604498D+02 KE= 2.312702643978D+02 Symmetry A KE= 1.167389292654D+02 Symmetry B KE= 1.145313351324D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RHF|3-21G|C6H10|KL1713|12-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_ga uche||0,1|C,-4.0063423646,0.1936868263,-0.8997835674|H,-3.2199500738,- 0.4972472688,-1.13793966|H,-4.9983432166,-0.1029681628,-1.1772075675|C ,-3.7526873073,1.3283957221,-0.2836659297|H,-2.7350708108,1.5591372728 ,-0.0164311534|C,-4.7477801846,2.4074528452,0.09063639|H,-4.7011418771 ,2.5797914708,1.1623568011|H,-4.415026685,3.3314610166,-0.3767965561|C ,-6.2096866406,2.16432414,-0.3249313203|H,-6.7380699732,3.1131276211,- 0.264993355|H,-6.2433502267,1.8677753712,-1.3696255167|C,-6.9873147088 ,1.1615381097,0.5023480164|H,-8.0180193222,1.0560922635,0.207850824|C, -6.5413465437,0.4551871643,1.5190519297|H,-5.5231546907,0.5011093734,1 .8510315223|H,-7.1853510946,-0.216990973,2.0538002569||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6877161|RMSD=7.236e-009|RMSF=2.601e-005|Di pole=-0.0182047,0.1742781,-0.0379202|Quadrupole=101.4398893,-2.1463679 ,-99.2935214,17.1912028,30.3449004,-18.4507487|PG=C02 [X(C6H10)]||@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 15:19:04 2015.