Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4660. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.c hk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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=1/1,2,3; 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; ----------------------------------------- Chair TS - Frozen Coordinate Optimisation ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.05736 2.00748 0. H -2.59573 2.62455 0.69752 C -2.38853 0.66049 -0.06495 H -3.15691 0.24433 0.55612 H -1.88458 -0.00174 -0.74375 C -1.07409 2.6091 -0.77428 H -0.50624 2.04159 -1.48756 H -0.85621 3.65502 -0.68544 C 0.84978 1.29098 -0.85018 H 1.40965 0.73256 -1.57948 C 1.19044 2.62231 -0.65071 H 1.98344 3.08431 -1.20479 H 0.66459 3.22759 0.06372 C -0.16417 0.63255 -0.16706 H -0.75587 1.14111 0.57088 H -0.38755 -0.39841 -0.35825 Add virtual bond connecting atoms C9 and H7 Dist= 3.17D+00. Add virtual bond connecting atoms H13 and H8 Dist= 3.30D+00. Add virtual bond connecting atoms H15 and C1 Dist= 3.15D+00. Add virtual bond connecting atoms H16 and H5 Dist= 3.02D+00. The following ModRedundant input section has been read: B 3 14 F B 6 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 estimate D2E/DX2 ! ! R2 R(1,3) 1.3886 estimate D2E/DX2 ! ! R3 R(1,6) 1.3886 estimate D2E/DX2 ! ! R4 R(1,15) 1.6644 estimate D2E/DX2 ! ! R5 R(3,4) 1.0721 estimate D2E/DX2 ! ! R6 R(3,5) 1.0739 estimate D2E/DX2 ! ! R7 R(3,14) 2.2269 Frozen ! ! R8 R(5,16) 1.5959 estimate D2E/DX2 ! ! R9 R(6,7) 1.0739 estimate D2E/DX2 ! ! R10 R(6,8) 1.0721 estimate D2E/DX2 ! ! R11 R(6,11) 2.2679 Frozen ! ! R12 R(7,9) 1.6759 estimate D2E/DX2 ! ! R13 R(8,13) 1.7484 estimate D2E/DX2 ! ! R14 R(9,10) 1.0757 estimate D2E/DX2 ! ! R15 R(9,11) 1.3886 estimate D2E/DX2 ! ! R16 R(9,14) 1.3886 estimate D2E/DX2 ! ! R17 R(11,12) 1.0721 estimate D2E/DX2 ! ! R18 R(11,13) 1.0739 estimate D2E/DX2 ! ! R19 R(14,15) 1.0739 estimate D2E/DX2 ! ! R20 R(14,16) 1.0721 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8661 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8662 estimate D2E/DX2 ! ! A3 A(2,1,15) 117.8746 estimate D2E/DX2 ! ! A4 A(3,1,6) 124.2674 estimate D2E/DX2 ! ! A5 A(3,1,15) 72.3991 estimate D2E/DX2 ! ! A6 A(6,1,15) 82.1302 estimate D2E/DX2 ! ! A7 A(1,3,4) 121.3582 estimate D2E/DX2 ! ! A8 A(1,3,5) 121.0513 estimate D2E/DX2 ! ! A9 A(4,3,5) 117.5901 estimate D2E/DX2 ! ! A10 A(3,5,16) 116.1533 estimate D2E/DX2 ! ! A11 A(1,6,7) 121.0514 estimate D2E/DX2 ! ! A12 A(1,6,8) 121.3582 estimate D2E/DX2 ! ! A13 A(7,6,8) 117.59 estimate D2E/DX2 ! ! A14 A(6,7,9) 114.3263 estimate D2E/DX2 ! ! A15 A(6,8,13) 88.4971 estimate D2E/DX2 ! ! A16 A(7,9,10) 113.3151 estimate D2E/DX2 ! ! A17 A(7,9,11) 79.8463 estimate D2E/DX2 ! ! A18 A(7,9,14) 78.9682 estimate D2E/DX2 ! ! A19 A(10,9,11) 117.8661 estimate D2E/DX2 ! ! A20 A(10,9,14) 117.8662 estimate D2E/DX2 ! ! A21 A(11,9,14) 124.2674 estimate D2E/DX2 ! ! A22 A(9,11,12) 121.3582 estimate D2E/DX2 ! ! A23 A(9,11,13) 121.0513 estimate D2E/DX2 ! ! A24 A(12,11,13) 117.5901 estimate D2E/DX2 ! ! A25 A(8,13,11) 106.1801 estimate D2E/DX2 ! ! A26 A(9,14,15) 121.0514 estimate D2E/DX2 ! ! A27 A(9,14,16) 121.3582 estimate D2E/DX2 ! ! A28 A(15,14,16) 117.59 estimate D2E/DX2 ! ! A29 A(1,15,14) 116.2086 estimate D2E/DX2 ! ! A30 A(5,16,14) 89.9719 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.1488 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9268 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.9718 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.2502 estimate D2E/DX2 ! ! D5 D(15,1,3,4) 112.9237 estimate D2E/DX2 ! ! D6 D(15,1,3,5) -67.2983 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -179.9267 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -0.1485 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 0.2504 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -179.9714 estimate D2E/DX2 ! ! D11 D(15,1,6,7) 62.6338 estimate D2E/DX2 ! ! D12 D(15,1,6,8) -117.588 estimate D2E/DX2 ! ! D13 D(2,1,15,14) -172.5974 estimate D2E/DX2 ! ! D14 D(3,1,15,14) 74.6385 estimate D2E/DX2 ! ! D15 D(6,1,15,14) -55.1664 estimate D2E/DX2 ! ! D16 D(1,3,5,16) 73.2775 estimate D2E/DX2 ! ! D17 D(4,3,5,16) -106.9363 estimate D2E/DX2 ! ! D18 D(3,5,16,14) -47.3862 estimate D2E/DX2 ! ! D19 D(1,6,7,9) -86.6477 estimate D2E/DX2 ! ! D20 D(8,6,7,9) 93.566 estimate D2E/DX2 ! ! D21 D(1,6,8,13) 109.4841 estimate D2E/DX2 ! ! D22 D(7,6,8,13) -70.7303 estimate D2E/DX2 ! ! D23 D(6,7,9,10) -179.6314 estimate D2E/DX2 ! ! D24 D(6,7,9,11) -63.5351 estimate D2E/DX2 ! ! D25 D(6,7,9,14) 64.6132 estimate D2E/DX2 ! ! D26 D(6,8,13,11) 58.7411 estimate D2E/DX2 ! ! D27 D(7,9,11,12) -110.9597 estimate D2E/DX2 ! ! D28 D(7,9,11,13) 68.8183 estimate D2E/DX2 ! ! D29 D(10,9,11,12) 0.1488 estimate D2E/DX2 ! ! D30 D(10,9,11,13) 179.9268 estimate D2E/DX2 ! ! D31 D(14,9,11,12) 179.9718 estimate D2E/DX2 ! ! D32 D(14,9,11,13) -0.2502 estimate D2E/DX2 ! ! D33 D(7,9,14,15) -69.2524 estimate D2E/DX2 ! ! D34 D(7,9,14,16) 110.5258 estimate D2E/DX2 ! ! D35 D(10,9,14,15) -179.9267 estimate D2E/DX2 ! ! D36 D(10,9,14,16) -0.1485 estimate D2E/DX2 ! ! D37 D(11,9,14,15) 0.2504 estimate D2E/DX2 ! ! D38 D(11,9,14,16) -179.9714 estimate D2E/DX2 ! ! D39 D(9,11,13,8) -77.0576 estimate D2E/DX2 ! ! D40 D(12,11,13,8) 102.7285 estimate D2E/DX2 ! ! D41 D(9,14,15,1) 84.5967 estimate D2E/DX2 ! ! D42 D(16,14,15,1) -95.1896 estimate D2E/DX2 ! ! D43 D(9,14,16,5) -121.6835 estimate D2E/DX2 ! ! D44 D(15,14,16,5) 58.1021 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057356 2.007481 0.000000 2 1 0 -2.595730 2.624552 0.697515 3 6 0 -2.388533 0.660491 -0.064946 4 1 0 -3.156909 0.244331 0.556120 5 1 0 -1.884575 -0.001738 -0.743748 6 6 0 -1.074087 2.609104 -0.774281 7 1 0 -0.506239 2.041594 -1.487564 8 1 0 -0.856206 3.655024 -0.685439 9 6 0 0.849784 1.290975 -0.850181 10 1 0 1.409647 0.732561 -1.579480 11 6 0 1.190436 2.622308 -0.650708 12 1 0 1.983441 3.084312 -1.204792 13 1 0 0.664585 3.227585 0.063724 14 6 0 -0.164169 0.632547 -0.167063 15 1 0 -0.755866 1.141106 0.570876 16 1 0 -0.387546 -0.398405 -0.358254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075709 0.000000 3 C 1.388625 2.117030 0.000000 4 H 2.151043 2.449565 1.072060 0.000000 5 H 2.149413 3.079023 1.073915 1.835495 0.000000 6 C 1.388625 2.117031 2.455202 3.420565 2.733920 7 H 2.149413 3.079024 2.733920 3.799060 2.574545 8 H 2.151043 2.449567 3.420565 4.297386 3.799059 9 C 3.112500 4.005666 3.391283 4.373413 3.026410 10 H 4.017498 4.980701 4.089642 5.064838 3.477002 11 C 3.368915 4.019051 4.123211 5.100061 4.043510 12 H 4.351912 4.979856 5.127213 6.131028 4.969690 13 H 2.983568 3.375647 3.990997 4.872995 4.192703 14 C 2.345744 3.260072 2.226882 3.103256 1.922156 15 H 1.664446 2.366802 1.816827 2.563090 2.075647 16 H 2.950407 3.889601 2.282814 2.986396 1.595947 6 7 8 9 10 6 C 0.000000 7 H 1.073914 0.000000 8 H 1.072060 1.835493 0.000000 9 C 2.333346 1.675854 2.919977 0.000000 10 H 3.215384 2.322205 3.804496 1.075709 0.000000 11 C 2.267931 1.978955 2.292696 1.388625 2.117030 12 H 3.124043 2.713988 2.942624 2.151043 2.449565 13 H 2.026759 2.276818 1.748358 2.149413 3.079023 14 C 2.259080 1.961161 3.143723 1.388625 2.117031 15 H 2.016365 2.260613 2.812148 2.149413 3.079024 16 H 3.112800 2.691287 4.093529 2.151043 2.449567 11 12 13 14 15 11 C 0.000000 12 H 1.072060 0.000000 13 H 1.073915 1.835495 0.000000 14 C 2.455202 3.420565 2.733920 0.000000 15 H 2.733920 3.799060 2.574545 1.073914 0.000000 16 H 3.420565 4.297386 3.799059 1.072060 1.835493 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 -1.334860 -0.788065 -0.104336 2 1 0 -1.815187 -1.546449 -0.697034 3 6 0 -2.019036 0.401973 0.105410 4 1 0 -2.995758 0.563899 -0.305815 5 1 0 -1.588079 1.193073 0.689987 6 6 0 -0.069588 -1.061561 0.398224 7 1 0 0.456126 -0.341602 0.997035 8 1 0 0.416399 -1.997749 0.206697 9 6 0 1.352574 0.766588 0.115684 10 1 0 1.877167 1.475731 0.731370 11 6 0 2.010283 -0.407618 -0.226280 12 1 0 3.007911 -0.607032 0.111784 13 1 0 1.534302 -1.151281 -0.837591 14 6 0 0.063110 1.086602 -0.288236 15 1 0 -0.507520 0.415570 -0.902556 16 1 0 -0.400261 2.008332 0.003336 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1639551 2.8117095 2.1566307 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 232.2310893952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724276. 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) = -231.294168329 A.U. after 18 cycles NFock= 18 Conv=0.58D-08 -V/T= 1.9973 ********************************************************************** 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 -- -11.18693 -11.18210 -11.16752 -11.16684 -11.15170 Alpha occ. eigenvalues -- -11.14676 -1.13898 -1.05471 -0.94622 -0.89898 Alpha occ. eigenvalues -- -0.78821 -0.75267 -0.68382 -0.67342 -0.60530 Alpha occ. eigenvalues -- -0.58903 -0.56585 -0.55794 -0.50328 -0.50022 Alpha occ. eigenvalues -- -0.39091 -0.31811 -0.21383 Alpha virt. eigenvalues -- 0.02406 0.18719 0.22861 0.27197 0.28607 Alpha virt. eigenvalues -- 0.32320 0.33165 0.35906 0.37317 0.39502 Alpha virt. eigenvalues -- 0.40166 0.40947 0.44731 0.53148 0.56148 Alpha virt. eigenvalues -- 0.60346 0.61808 0.86394 0.88285 0.96052 Alpha virt. eigenvalues -- 0.98014 1.00546 1.01925 1.05402 1.06315 Alpha virt. eigenvalues -- 1.06578 1.07383 1.11977 1.16844 1.21436 Alpha virt. eigenvalues -- 1.22187 1.29371 1.31089 1.33111 1.34015 Alpha virt. eigenvalues -- 1.35802 1.36550 1.39363 1.40019 1.41759 Alpha virt. eigenvalues -- 1.45731 1.57433 1.62596 1.74074 1.75591 Alpha virt. eigenvalues -- 1.76233 1.93094 1.99499 2.03010 2.22777 Alpha virt. eigenvalues -- 2.38018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.583845 0.398806 0.426705 -0.050443 -0.049005 0.435282 2 H 0.398806 0.426724 -0.035634 -0.001223 0.001478 -0.031925 3 C 0.426705 -0.035634 5.451633 0.388401 0.409876 -0.108966 4 H -0.050443 -0.001223 0.388401 0.446241 -0.019968 0.002361 5 H -0.049005 0.001478 0.409876 -0.019968 0.450109 0.004886 6 C 0.435282 -0.031925 -0.108966 0.002361 0.004886 5.770390 7 H -0.064528 0.001858 0.004152 0.000069 0.000542 0.436278 8 H -0.049540 -0.000818 0.002911 -0.000005 -0.000054 0.376561 9 C 0.003031 -0.000069 0.002269 -0.000004 0.000162 -0.135262 10 H -0.000092 0.000001 -0.000117 0.000000 0.000003 0.003187 11 C 0.000026 -0.000113 -0.000901 -0.000002 -0.000016 -0.016163 12 H 0.000036 0.000000 -0.000004 0.000000 0.000001 0.003822 13 H -0.001203 0.000085 0.000001 0.000002 -0.000008 -0.027516 14 C -0.137391 0.002655 -0.048637 0.004246 -0.039844 -0.256444 15 H -0.089176 0.002482 -0.070087 0.001484 -0.008109 -0.016483 16 H 0.007268 -0.000105 -0.025328 -0.000099 -0.005858 0.007559 7 8 9 10 11 12 1 C -0.064528 -0.049540 0.003031 -0.000092 0.000026 0.000036 2 H 0.001858 -0.000818 -0.000069 0.000001 -0.000113 0.000000 3 C 0.004152 0.002911 0.002269 -0.000117 -0.000901 -0.000004 4 H 0.000069 -0.000005 -0.000004 0.000000 -0.000002 0.000000 5 H 0.000542 -0.000054 0.000162 0.000003 -0.000016 0.000001 6 C 0.436278 0.376561 -0.135262 0.003187 -0.016163 0.003822 7 H 0.462491 -0.013009 -0.083345 0.002119 -0.062425 0.000571 8 H -0.013009 0.487453 0.006136 -0.000121 -0.017712 -0.000144 9 C -0.083345 0.006136 5.554194 0.396488 0.420528 -0.050954 10 H 0.002119 -0.000121 0.396488 0.431327 -0.036148 -0.001024 11 C -0.062425 -0.017712 0.420528 -0.036148 5.401947 0.388892 12 H 0.000571 -0.000144 -0.050954 -0.001024 0.388892 0.453347 13 H -0.001451 -0.006929 -0.050508 0.001570 0.407108 -0.019819 14 C -0.017344 0.006848 0.457888 -0.033369 -0.104214 0.002453 15 H 0.001636 -0.000058 -0.060366 0.001909 0.003525 0.000048 16 H -0.000457 -0.000159 -0.049503 -0.000373 0.002692 -0.000005 13 14 15 16 1 C -0.001203 -0.137391 -0.089176 0.007268 2 H 0.000085 0.002655 0.002482 -0.000105 3 C 0.000001 -0.048637 -0.070087 -0.025328 4 H 0.000002 0.004246 0.001484 -0.000099 5 H -0.000008 -0.039844 -0.008109 -0.005858 6 C -0.027516 -0.256444 -0.016483 0.007559 7 H -0.001451 -0.017344 0.001636 -0.000457 8 H -0.006929 0.006848 -0.000058 -0.000159 9 C -0.050508 0.457888 -0.060366 -0.049503 10 H 0.001570 -0.033369 0.001909 -0.000373 11 C 0.407108 -0.104214 0.003525 0.002692 12 H -0.019819 0.002453 0.000048 -0.000005 13 H 0.444802 0.003712 0.000805 -0.000029 14 C 0.003712 5.796086 0.443482 0.377469 15 H 0.000805 0.443482 0.458450 -0.015092 16 H -0.000029 0.377469 -0.015092 0.503634 Mulliken charges: 1 1 C -0.413621 2 H 0.235800 3 C -0.396274 4 H 0.228940 5 H 0.255803 6 C -0.447567 7 H 0.332843 8 H 0.208641 9 C -0.410685 10 H 0.234641 11 C -0.387025 12 H 0.222782 13 H 0.249379 14 C -0.457595 15 H 0.345552 16 H 0.198386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.177822 3 C 0.088469 6 C 0.093918 9 C -0.176044 11 C 0.085136 14 C 0.086343 Electronic spatial extent (au): = 611.1858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1008 Y= -0.0577 Z= 0.0313 Tot= 0.1203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7167 YY= -39.1782 ZZ= -42.7351 XY= -3.5248 XZ= 4.2186 YZ= 4.2349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8266 YY= 0.3652 ZZ= -3.1918 XY= -3.5248 XZ= 4.2186 YZ= 4.2349 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3461 YYY= -0.7878 ZZZ= 0.0865 XYY= -0.2700 XXY= 0.2470 XXZ= -0.7145 XZZ= -0.1368 YZZ= 0.0241 YYZ= 0.1919 XYZ= 0.2100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.4562 YYYY= -231.6675 ZZZZ= -74.8888 XXXY= -14.8280 XXXZ= 27.2233 YYYX= -8.9340 YYYZ= 15.6430 ZZZX= 6.6939 ZZZY= 7.0467 XXYY= -125.0891 XXZZ= -110.8464 YYZZ= -53.9274 XXYZ= 7.0374 YYXZ= 5.2608 ZZXY= -1.2226 N-N= 2.322310893952D+02 E-N=-1.002604662216D+03 KE= 2.319208376103D+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 -0.044890302 0.035486693 -0.019090442 2 1 0.000343674 -0.000227611 0.000731393 3 6 -0.032631653 0.023167511 -0.031128192 4 1 0.006403309 -0.001667484 0.009278844 5 1 -0.041628194 0.009664626 -0.013215275 6 6 -0.065420539 0.069762080 -0.040656414 7 1 -0.065977858 0.044018848 -0.013100518 8 1 -0.033432483 0.008778930 -0.020744214 9 6 0.038648077 -0.038403318 0.025111009 10 1 -0.000617947 -0.000026928 -0.001814123 11 6 0.008686496 -0.017373000 0.025765404 12 1 -0.005797262 0.002675645 -0.008410811 13 1 0.031898027 -0.009626179 0.015317523 14 6 0.093449373 -0.070908680 0.039725114 15 1 0.074517008 -0.046146488 0.014638518 16 1 0.036450276 -0.009174646 0.017592184 ------------------------------------------------------------------- Cartesian Forces: Max 0.093449373 RMS 0.034846651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106370150 RMS 0.020729208 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01417 0.01694 0.01851 0.02253 0.02471 Eigenvalues --- 0.02723 0.02935 0.03081 0.03580 0.04023 Eigenvalues --- 0.04212 0.04277 0.04638 0.05930 0.07192 Eigenvalues --- 0.08096 0.08973 0.09073 0.10772 0.11498 Eigenvalues --- 0.13402 0.14493 0.16000 0.16000 0.16416 Eigenvalues --- 0.16661 0.30116 0.30575 0.32710 0.33776 Eigenvalues --- 0.34894 0.35474 0.36518 0.36518 0.36971 Eigenvalues --- 0.36971 0.39462 0.45042 0.45215 0.47544 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56360211D-01 EMin= 1.41672485D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.04087352 RMS(Int)= 0.00108018 Iteration 2 RMS(Cart)= 0.00108532 RMS(Int)= 0.00039070 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00039070 Iteration 1 RMS(Cart)= 0.00007751 RMS(Int)= 0.00007263 Iteration 2 RMS(Cart)= 0.00003368 RMS(Int)= 0.00008106 Iteration 3 RMS(Cart)= 0.00001464 RMS(Int)= 0.00008913 Iteration 4 RMS(Cart)= 0.00000637 RMS(Int)= 0.00009325 Iteration 5 RMS(Cart)= 0.00000277 RMS(Int)= 0.00009514 Iteration 6 RMS(Cart)= 0.00000121 RMS(Int)= 0.00009598 Iteration 7 RMS(Cart)= 0.00000053 RMS(Int)= 0.00009635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 0.00017 0.00000 0.00014 0.00014 2.03293 R2 2.62412 -0.00836 0.00000 -0.00786 -0.00766 2.61646 R3 2.62412 -0.01196 0.00000 -0.00883 -0.00889 2.61523 R4 3.14535 0.10637 0.00000 0.16880 0.16781 3.31316 R5 2.02590 0.00143 0.00000 0.00115 0.00115 2.02705 R6 2.02940 0.00345 0.00000 -0.00235 -0.00226 2.02715 R7 4.20820 0.03608 0.00000 0.00000 0.00000 4.20820 R8 3.01590 0.05601 0.00000 0.07810 0.07772 3.09362 R9 2.02940 -0.00301 0.00000 -0.00935 -0.01006 2.01934 R10 2.02590 -0.01488 0.00000 -0.01412 -0.01449 2.01141 R11 4.28577 0.02242 0.00000 0.00000 0.00000 4.28577 R12 3.16690 0.09803 0.00000 0.15981 0.15909 3.32599 R13 3.30392 0.04738 0.00000 0.07660 0.07634 3.38026 R14 2.03280 0.00092 0.00000 0.00074 0.00074 2.03354 R15 2.62412 -0.00447 0.00000 -0.00457 -0.00440 2.61972 R16 2.62412 -0.01746 0.00000 -0.01076 -0.01072 2.61340 R17 2.02590 0.00121 0.00000 0.00097 0.00097 2.02687 R18 2.02940 0.00143 0.00000 -0.00147 -0.00140 2.02800 R19 2.02940 -0.00535 0.00000 -0.01437 -0.01515 2.01426 R20 2.02590 -0.01176 0.00000 -0.01312 -0.01358 2.01232 A1 2.05715 0.00246 0.00000 0.00839 0.00845 2.06561 A2 2.05715 -0.01105 0.00000 -0.01114 -0.01117 2.04599 A3 2.05730 0.00037 0.00000 -0.00451 -0.00477 2.05253 A4 2.16888 0.00859 0.00000 0.00277 0.00271 2.17159 A5 1.26360 -0.01599 0.00000 -0.04080 -0.04109 1.22251 A6 1.43344 0.02140 0.00000 0.05053 0.05091 1.48435 A7 2.11810 -0.01235 0.00000 -0.02628 -0.02664 2.09146 A8 2.11274 0.02207 0.00000 0.04904 0.04976 2.16250 A9 2.05233 -0.00969 0.00000 -0.02274 -0.02311 2.02923 A10 2.02726 0.00287 0.00000 -0.00286 -0.00199 2.02527 A11 2.11274 -0.02198 0.00000 -0.04103 -0.04152 2.07123 A12 2.11810 0.01467 0.00000 0.01852 0.01868 2.13678 A13 2.05233 0.00735 0.00000 0.02260 0.02259 2.07492 A14 1.99537 0.00593 0.00000 0.00555 0.00655 2.00192 A15 1.54457 -0.01105 0.00000 -0.03181 -0.03247 1.51210 A16 1.97772 0.00170 0.00000 -0.00160 -0.00197 1.97576 A17 1.39358 -0.02425 0.00000 -0.04856 -0.04863 1.34495 A18 1.37825 0.02588 0.00000 0.05479 0.05511 1.43337 A19 2.05715 0.00442 0.00000 0.00791 0.00785 2.06500 A20 2.05715 -0.00929 0.00000 -0.00940 -0.00939 2.04776 A21 2.16888 0.00487 0.00000 0.00148 0.00152 2.17039 A22 2.11810 -0.01083 0.00000 -0.02081 -0.02108 2.09702 A23 2.11274 0.02009 0.00000 0.03952 0.04006 2.15280 A24 2.05233 -0.00927 0.00000 -0.01872 -0.01899 2.03334 A25 1.85319 0.00647 0.00000 0.00392 0.00466 1.85785 A26 2.11274 -0.02150 0.00000 -0.04013 -0.04052 2.07222 A27 2.11810 0.01828 0.00000 0.01831 0.01832 2.13642 A28 2.05233 0.00316 0.00000 0.02171 0.02165 2.07399 A29 2.02822 0.00386 0.00000 0.00201 0.00304 2.03127 A30 1.57031 -0.00752 0.00000 -0.02849 -0.02917 1.54114 D1 0.00260 0.00072 0.00000 0.00315 0.00338 0.00597 D2 3.14032 0.00893 0.00000 0.00988 0.00973 -3.13314 D3 3.14110 0.00360 0.00000 0.01060 0.01076 -3.13132 D4 -0.00437 0.01181 0.00000 0.01733 0.01711 0.01275 D5 1.97089 -0.00620 0.00000 -0.02098 -0.02138 1.94951 D6 -1.17458 0.00200 0.00000 -0.01425 -0.01503 -1.18960 D7 -3.14031 -0.00454 0.00000 -0.00785 -0.00744 3.13543 D8 -0.00259 0.01112 0.00000 0.02126 0.02116 0.01857 D9 0.00437 -0.00744 0.00000 -0.01534 -0.01478 -0.01041 D10 -3.14109 0.00822 0.00000 0.01378 0.01383 -3.12727 D11 1.09317 -0.01486 0.00000 -0.02787 -0.02737 1.06579 D12 -2.05230 0.00081 0.00000 0.00125 0.00123 -2.05106 D13 -3.01239 -0.01244 0.00000 -0.03481 -0.03486 -3.04725 D14 1.30269 -0.00816 0.00000 -0.02693 -0.02761 1.27508 D15 -0.96284 -0.01375 0.00000 -0.02153 -0.02105 -0.98389 D16 1.27893 0.01035 0.00000 0.03814 0.03848 1.31741 D17 -1.86639 0.01825 0.00000 0.04461 0.04460 -1.82179 D18 -0.82705 0.00914 0.00000 0.01658 0.01681 -0.81023 D19 -1.51229 0.02308 0.00000 0.05018 0.04990 -1.46239 D20 1.63303 0.00797 0.00000 0.02213 0.02233 1.65536 D21 1.91086 -0.01639 0.00000 -0.04181 -0.04241 1.86845 D22 -1.23448 -0.00131 0.00000 -0.01380 -0.01388 -1.24835 D23 -3.13516 0.01253 0.00000 0.03165 0.03157 -3.10359 D24 -1.10890 0.00785 0.00000 0.02120 0.02174 -1.08716 D25 1.12771 0.01271 0.00000 0.02081 0.01996 1.14767 D26 1.02523 -0.00972 0.00000 -0.01666 -0.01691 1.00832 D27 -1.93661 0.00654 0.00000 0.01926 0.01958 -1.91704 D28 1.20111 0.00130 0.00000 0.01498 0.01560 1.21670 D29 0.00260 -0.00356 0.00000 -0.00662 -0.00681 -0.00422 D30 3.14032 -0.00879 0.00000 -0.01090 -0.01079 3.12952 D31 3.14110 -0.00534 0.00000 -0.01211 -0.01228 3.12882 D32 -0.00437 -0.01058 0.00000 -0.01638 -0.01626 -0.02062 D33 -1.20868 0.02007 0.00000 0.03507 0.03424 -1.17444 D34 1.92904 0.00145 0.00000 0.00218 0.00196 1.93100 D35 -3.14031 0.00534 0.00000 0.00986 0.00935 -3.13096 D36 -0.00259 -0.01328 0.00000 -0.02302 -0.02292 -0.02552 D37 0.00437 0.00711 0.00000 0.01532 0.01474 0.01911 D38 -3.14109 -0.01151 0.00000 -0.01757 -0.01754 3.12456 D39 -1.34491 -0.01615 0.00000 -0.04430 -0.04462 -1.38953 D40 1.79295 -0.02120 0.00000 -0.04843 -0.04847 1.74448 D41 1.47649 -0.02050 0.00000 -0.04634 -0.04630 1.43020 D42 -1.66137 -0.00260 0.00000 -0.01465 -0.01519 -1.67656 D43 -2.12378 0.02378 0.00000 0.05376 0.05431 -2.06947 D44 1.01407 0.00573 0.00000 0.02184 0.02187 1.03594 Item Value Threshold Converged? Maximum Force 0.096814 0.000450 NO RMS Force 0.020115 0.000300 NO Maximum Displacement 0.120751 0.001800 NO RMS Displacement 0.041463 0.001200 NO Predicted change in Energy=-6.119596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054107 2.037858 -0.013257 2 1 0 -2.592668 2.642160 0.695320 3 6 0 -2.354506 0.688387 -0.088908 4 1 0 -3.112395 0.273964 0.547074 5 1 0 -1.868410 0.003703 -0.756475 6 6 0 -1.104752 2.673002 -0.794636 7 1 0 -0.552080 2.093565 -1.502231 8 1 0 -0.890263 3.711340 -0.700936 9 6 0 0.847276 1.259015 -0.836598 10 1 0 1.407027 0.713511 -1.576263 11 6 0 1.155956 2.594858 -0.631526 12 1 0 1.937791 3.060428 -1.199323 13 1 0 0.642883 3.216904 0.076653 14 6 0 -0.131522 0.569109 -0.144831 15 1 0 -0.706220 1.090294 0.586076 16 1 0 -0.353336 -0.454271 -0.338359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075783 0.000000 3 C 1.384570 2.118717 0.000000 4 H 2.131963 2.429083 1.072668 0.000000 5 H 2.173625 3.097372 1.072720 1.822027 0.000000 6 C 1.383921 2.105900 2.449211 3.403851 2.776650 7 H 2.115711 3.048637 2.687145 3.750442 2.580000 8 H 2.151273 2.447623 3.414210 4.279130 3.834896 9 C 3.114886 4.011618 3.337074 4.308581 2.992854 10 H 4.021981 4.987718 4.044995 5.012678 3.450270 11 C 3.316175 3.976800 4.031428 4.999447 3.984531 12 H 4.288083 4.928456 5.028261 6.026497 4.901719 13 H 2.944824 3.343931 3.924939 4.794195 4.162374 14 C 2.422988 3.325753 2.226884 3.074321 1.926284 15 H 1.753247 2.445180 1.825918 2.541179 2.081780 16 H 3.034637 3.958659 2.317881 2.987762 1.637074 6 7 8 9 10 6 C 0.000000 7 H 1.068590 0.000000 8 H 1.064393 1.836747 0.000000 9 C 2.410712 1.760039 3.008546 0.000000 10 H 3.280179 2.397525 3.876947 1.076103 0.000000 11 C 2.267932 1.981618 2.332030 1.386296 2.120149 12 H 3.093693 2.688128 2.944481 2.136792 2.435531 13 H 2.027117 2.276555 1.788757 2.170054 3.095645 14 C 2.407445 2.084075 3.280025 1.382953 2.106414 15 H 2.137793 2.321926 2.925774 2.113249 3.046882 16 H 3.248485 2.808125 4.215694 2.150596 2.448469 11 12 13 14 15 11 C 0.000000 12 H 1.072574 0.000000 13 H 1.073174 1.824661 0.000000 14 C 2.449109 3.405978 2.767595 0.000000 15 H 2.685883 3.749650 2.569448 1.065898 0.000000 16 H 3.414836 4.282947 3.826515 1.064876 1.834337 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 -1.337828 -0.783470 -0.119636 2 1 0 -1.838199 -1.503981 -0.742373 3 6 0 -1.965500 0.427216 0.119736 4 1 0 -2.929269 0.622520 -0.308777 5 1 0 -1.545084 1.210837 0.719667 6 6 0 -0.102772 -1.139293 0.393456 7 1 0 0.417291 -0.438700 1.010375 8 1 0 0.356649 -2.074990 0.178198 9 6 0 1.354643 0.762792 0.129736 10 1 0 1.897644 1.432325 0.773843 11 6 0 1.957454 -0.430657 -0.236478 12 1 0 2.942166 -0.667411 0.116657 13 1 0 1.485823 -1.161093 -0.865549 14 6 0 0.097313 1.161697 -0.285663 15 1 0 -0.464275 0.511213 -0.916240 16 1 0 -0.342612 2.079567 0.027294 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6469451 2.8995028 2.1633022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3097989229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.011389 0.000364 0.009057 Ang= -1.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724217. 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) = -231.351463167 A.U. after 16 cycles NFock= 16 Conv=0.81D-08 -V/T= 1.9980 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 -0.034835873 0.033150073 -0.018887969 2 1 -0.000345403 -0.002574369 0.002147917 3 6 -0.032313104 0.018978566 -0.025275377 4 1 0.007072084 -0.002812859 0.009824631 5 1 -0.037799151 0.013481959 -0.016817176 6 6 -0.045873421 0.036314703 -0.032238048 7 1 -0.052742264 0.037266865 -0.018192845 8 1 -0.027456004 0.011707220 -0.017820331 9 6 0.028273743 -0.036733598 0.023348587 10 1 -0.000087832 0.002318586 -0.002544789 11 6 0.008915666 -0.011891819 0.020697114 12 1 -0.006396920 0.003565891 -0.008680568 13 1 0.029452301 -0.012821966 0.017599838 14 6 0.074478890 -0.039014703 0.030462541 15 1 0.059649471 -0.039128364 0.021477637 16 1 0.030007818 -0.011806187 0.014898837 ------------------------------------------------------------------- Cartesian Forces: Max 0.074478890 RMS 0.027605494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081907575 RMS 0.015829170 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.73D-02 DEPred=-6.12D-02 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 5.0454D-01 1.0365D+00 Trust test= 9.36D-01 RLast= 3.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07229377 RMS(Int)= 0.01560699 Iteration 2 RMS(Cart)= 0.01531102 RMS(Int)= 0.00247316 Iteration 3 RMS(Cart)= 0.00010332 RMS(Int)= 0.00247048 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00247047 Iteration 1 RMS(Cart)= 0.00056479 RMS(Int)= 0.00053956 Iteration 2 RMS(Cart)= 0.00025306 RMS(Int)= 0.00060263 Iteration 3 RMS(Cart)= 0.00011349 RMS(Int)= 0.00066505 Iteration 4 RMS(Cart)= 0.00005093 RMS(Int)= 0.00069804 Iteration 5 RMS(Cart)= 0.00002287 RMS(Int)= 0.00071371 Iteration 6 RMS(Cart)= 0.00001028 RMS(Int)= 0.00072090 Iteration 7 RMS(Cart)= 0.00000463 RMS(Int)= 0.00072417 Iteration 8 RMS(Cart)= 0.00000208 RMS(Int)= 0.00072564 Iteration 9 RMS(Cart)= 0.00000094 RMS(Int)= 0.00072631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00014 0.00028 0.00000 0.00028 2.03321 R2 2.61646 -0.00710 -0.01533 0.00000 -0.01336 2.60310 R3 2.61523 -0.00828 -0.01778 0.00000 -0.01807 2.59716 R4 3.31316 0.08191 0.33562 0.00000 0.32871 3.64187 R5 2.02705 0.00191 0.00229 0.00000 0.00229 2.02934 R6 2.02715 0.00169 -0.00451 0.00000 -0.00417 2.02297 R7 4.20820 0.03301 0.00001 0.00000 0.00000 4.20820 R8 3.09362 0.04895 0.15543 0.00000 0.15222 3.24584 R9 2.01934 -0.00582 -0.02012 0.00000 -0.02496 1.99438 R10 2.01141 -0.00823 -0.02898 0.00000 -0.03100 1.98041 R11 4.28577 0.01946 0.00000 0.00000 0.00000 4.28577 R12 3.32599 0.07450 0.31817 0.00000 0.31283 3.63882 R13 3.38026 0.04090 0.15268 0.00000 0.15021 3.53047 R14 2.03354 0.00053 0.00149 0.00000 0.00149 2.03503 R15 2.61972 -0.00255 -0.00880 0.00000 -0.00742 2.61229 R16 2.61340 -0.01403 -0.02144 0.00000 -0.02120 2.59220 R17 2.02687 0.00148 0.00194 0.00000 0.00194 2.02881 R18 2.02800 -0.00064 -0.00280 0.00000 -0.00267 2.02534 R19 2.01426 -0.00520 -0.03030 0.00000 -0.03586 1.97840 R20 2.01232 -0.00631 -0.02715 0.00000 -0.02977 1.98255 A1 2.06561 0.00043 0.01691 0.00000 0.01734 2.08295 A2 2.04599 -0.00419 -0.02234 0.00000 -0.02237 2.02362 A3 2.05253 -0.00324 -0.00955 0.00000 -0.01137 2.04115 A4 2.17159 0.00375 0.00542 0.00000 0.00489 2.17648 A5 1.22251 -0.00884 -0.08218 0.00000 -0.08382 1.13870 A6 1.48435 0.01454 0.10182 0.00000 0.10424 1.58860 A7 2.09146 -0.00769 -0.05329 0.00000 -0.05534 2.03611 A8 2.16250 0.01474 0.09951 0.00000 0.10355 2.26605 A9 2.02923 -0.00707 -0.04622 0.00000 -0.04827 1.98096 A10 2.02527 0.00038 -0.00398 0.00000 0.00179 2.02705 A11 2.07123 -0.01237 -0.08303 0.00000 -0.08599 1.98524 A12 2.13678 0.00680 0.03735 0.00000 0.03808 2.17486 A13 2.07492 0.00535 0.04518 0.00000 0.04545 2.12037 A14 2.00192 0.00223 0.01310 0.00000 0.01863 2.02055 A15 1.51210 -0.00801 -0.06493 0.00000 -0.06916 1.44294 A16 1.97576 -0.00235 -0.00393 0.00000 -0.00630 1.96946 A17 1.34495 -0.01550 -0.09725 0.00000 -0.09761 1.24734 A18 1.43337 0.01855 0.11022 0.00000 0.11209 1.54546 A19 2.06500 0.00221 0.01570 0.00000 0.01543 2.08043 A20 2.04776 -0.00319 -0.01878 0.00000 -0.01862 2.02914 A21 2.17039 0.00097 0.00303 0.00000 0.00308 2.17347 A22 2.09702 -0.00683 -0.04217 0.00000 -0.04371 2.05331 A23 2.15280 0.01375 0.08011 0.00000 0.08319 2.23599 A24 2.03334 -0.00694 -0.03798 0.00000 -0.03952 1.99382 A25 1.85785 0.00249 0.00932 0.00000 0.01408 1.87193 A26 2.07222 -0.01235 -0.08104 0.00000 -0.08329 1.98894 A27 2.13642 0.01017 0.03664 0.00000 0.03642 2.17285 A28 2.07399 0.00178 0.04330 0.00000 0.04330 2.11729 A29 2.03127 -0.00018 0.00609 0.00000 0.01186 2.04312 A30 1.54114 -0.00510 -0.05834 0.00000 -0.06280 1.47833 D1 0.00597 -0.00051 0.00675 0.00000 0.00832 0.01430 D2 -3.13314 0.00615 0.01946 0.00000 0.01840 -3.11474 D3 -3.13132 0.00165 0.02152 0.00000 0.02267 -3.10865 D4 0.01275 0.00831 0.03422 0.00000 0.03275 0.04550 D5 1.94951 -0.00818 -0.04275 0.00000 -0.04578 1.90373 D6 -1.18960 -0.00152 -0.03005 0.00000 -0.03570 -1.22530 D7 3.13543 -0.00328 -0.01489 0.00000 -0.01206 3.12337 D8 0.01857 0.00727 0.04233 0.00000 0.04162 0.06019 D9 -0.01041 -0.00541 -0.02957 0.00000 -0.02588 -0.03629 D10 -3.12727 0.00514 0.02765 0.00000 0.02780 -3.09947 D11 1.06579 -0.00666 -0.05475 0.00000 -0.05159 1.01420 D12 -2.05106 0.00390 0.00247 0.00000 0.00208 -2.04898 D13 -3.04725 -0.00892 -0.06971 0.00000 -0.06968 -3.11693 D14 1.27508 -0.00630 -0.05522 0.00000 -0.05963 1.21545 D15 -0.98389 -0.00634 -0.04210 0.00000 -0.03872 -1.02261 D16 1.31741 0.00857 0.07695 0.00000 0.07903 1.39644 D17 -1.82179 0.01502 0.08921 0.00000 0.08887 -1.73291 D18 -0.81023 0.00558 0.03363 0.00000 0.03492 -0.77531 D19 -1.46239 0.01541 0.09981 0.00000 0.09813 -1.36426 D20 1.65536 0.00527 0.04465 0.00000 0.04630 1.70166 D21 1.86845 -0.01403 -0.08482 0.00000 -0.08825 1.78020 D22 -1.24835 -0.00322 -0.02776 0.00000 -0.02886 -1.27721 D23 -3.10359 0.00926 0.06314 0.00000 0.06233 -3.04126 D24 -1.08716 0.00613 0.04348 0.00000 0.04696 -1.04020 D25 1.14767 0.00527 0.03992 0.00000 0.03462 1.18230 D26 1.00832 -0.00631 -0.03382 0.00000 -0.03517 0.97314 D27 -1.91704 0.00827 0.03915 0.00000 0.04157 -1.87547 D28 1.21670 0.00408 0.03120 0.00000 0.03575 1.25246 D29 -0.00422 -0.00211 -0.01363 0.00000 -0.01493 -0.01915 D30 3.12952 -0.00630 -0.02158 0.00000 -0.02074 3.10878 D31 3.12882 -0.00299 -0.02456 0.00000 -0.02567 3.10315 D32 -0.02062 -0.00718 -0.03251 0.00000 -0.03149 -0.05211 D33 -1.17444 0.01025 0.06848 0.00000 0.06356 -1.11088 D34 1.93100 -0.00304 0.00393 0.00000 0.00312 1.93412 D35 -3.13096 0.00378 0.01870 0.00000 0.01530 -3.11567 D36 -0.02552 -0.00951 -0.04585 0.00000 -0.04515 -0.07066 D37 0.01911 0.00463 0.02948 0.00000 0.02560 0.04471 D38 3.12456 -0.00866 -0.03507 0.00000 -0.03484 3.08971 D39 -1.38953 -0.01306 -0.08924 0.00000 -0.09126 -1.48078 D40 1.74448 -0.01711 -0.09695 0.00000 -0.09694 1.64753 D41 1.43020 -0.01374 -0.09259 0.00000 -0.09232 1.33787 D42 -1.67656 -0.00112 -0.03038 0.00000 -0.03399 -1.71055 D43 -2.06947 0.02015 0.10862 0.00000 0.11154 -1.95793 D44 1.03594 0.00656 0.04374 0.00000 0.04438 1.08032 Item Value Threshold Converged? Maximum Force 0.072875 0.000450 NO RMS Force 0.015088 0.000300 NO Maximum Displacement 0.246870 0.001800 NO RMS Displacement 0.086507 0.001200 NO Predicted change in Energy=-6.589588D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039860 2.101816 -0.041125 2 1 0 -2.579661 2.678755 0.689204 3 6 0 -2.274775 0.748087 -0.139844 4 1 0 -3.011151 0.337069 0.525014 5 1 0 -1.824063 0.018834 -0.780969 6 6 0 -1.163111 2.803640 -0.833349 7 1 0 -0.640056 2.201898 -1.524834 8 1 0 -0.958686 3.826637 -0.733493 9 6 0 0.834319 1.191709 -0.808174 10 1 0 1.394199 0.673036 -1.567916 11 6 0 1.075897 2.535463 -0.591606 12 1 0 1.834871 3.007363 -1.186491 13 1 0 0.587875 3.192132 0.100708 14 6 0 -0.069597 0.440346 -0.101041 15 1 0 -0.610804 0.985062 0.610596 16 1 0 -0.284720 -0.568019 -0.294899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075929 0.000000 3 C 1.377502 2.123147 0.000000 4 H 2.092428 2.386763 1.073882 0.000000 5 H 2.220980 3.131696 1.070511 1.793333 0.000000 6 C 1.374360 2.083357 2.437631 3.368142 2.862647 7 H 2.042269 2.981849 2.589222 3.647130 2.592485 8 H 2.150190 2.443206 3.400291 4.239521 3.905189 9 C 3.110878 4.013565 3.210908 4.158779 2.905748 10 H 4.020604 4.990897 3.937815 4.888797 3.377051 11 C 3.193591 3.876094 3.824370 4.773232 3.844353 12 H 4.140702 4.807733 4.805099 5.791688 4.741682 13 H 2.848490 3.262386 3.771734 4.613503 4.082232 14 C 2.577985 3.454762 2.226885 3.009211 1.928244 15 H 1.927195 2.598302 1.840683 2.487747 2.083758 16 H 3.205142 4.095943 2.390919 2.987452 1.717625 6 7 8 9 10 6 C 0.000000 7 H 1.055383 0.000000 8 H 1.047990 1.835082 0.000000 9 C 2.566843 1.925582 3.187992 0.000000 10 H 3.408650 2.545087 4.022130 1.076891 0.000000 11 C 2.267932 1.981584 2.413874 1.382367 2.126766 12 H 3.025575 2.624597 2.946248 2.107327 2.405984 13 H 2.022212 2.265119 1.868245 2.210993 3.127348 14 C 2.705034 2.335739 3.557730 1.371732 2.085321 15 H 2.386891 2.457968 3.162617 2.035679 2.977131 16 H 3.525561 3.051465 4.467616 2.147636 2.445313 11 12 13 14 15 11 C 0.000000 12 H 1.073600 0.000000 13 H 1.071763 1.801671 0.000000 14 C 2.437689 3.375615 2.836423 0.000000 15 H 2.587275 3.646991 2.562806 1.046923 0.000000 16 H 3.401605 4.250995 3.880291 1.049123 1.827105 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 -1.353863 -0.747106 -0.146256 2 1 0 -1.905888 -1.378493 -0.820231 3 6 0 -1.835021 0.509594 0.148199 4 1 0 -2.763607 0.790180 -0.312476 5 1 0 -1.418225 1.275267 0.769505 6 6 0 -0.204574 -1.287768 0.378800 7 1 0 0.318149 -0.633338 1.020918 8 1 0 0.179400 -2.229679 0.126508 9 6 0 1.368435 0.728143 0.154240 10 1 0 1.957815 1.305353 0.846451 11 6 0 1.828992 -0.509247 -0.255260 12 1 0 2.776855 -0.839141 0.125978 13 1 0 1.350834 -1.209176 -0.911111 14 6 0 0.201023 1.305022 -0.277048 15 1 0 -0.354999 0.703359 -0.928882 16 1 0 -0.170293 2.223836 0.067284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7785726 3.1118838 2.1793128 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 230.1566041672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999389 -0.019953 0.000717 0.028693 Ang= -4.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724293. 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) = -231.423763872 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.9986 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 -0.024630326 0.031932569 -0.017286462 2 1 -0.002148842 -0.007060380 0.004458034 3 6 -0.032065195 0.009141801 -0.010006010 4 1 0.007925613 -0.005121167 0.010379718 5 1 -0.030857643 0.019610540 -0.024395742 6 6 -0.019309421 -0.010230280 -0.019140530 7 1 -0.030277350 0.027823121 -0.032355194 8 1 -0.017086961 0.021200251 -0.012272738 9 6 0.020422996 -0.033075472 0.017419184 10 1 0.001476761 0.006699348 -0.003479974 11 6 0.010570065 -0.002244517 0.008429107 12 1 -0.006924201 0.004973884 -0.008752777 13 1 0.024654245 -0.018319174 0.021957336 14 6 0.046803964 0.003232686 0.016057028 15 1 0.032379702 -0.027868611 0.039638805 16 1 0.019066593 -0.020694599 0.009350216 ------------------------------------------------------------------- Cartesian Forces: Max 0.046803964 RMS 0.020506342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046204703 RMS 0.010131144 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.963 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.61393. Iteration 1 RMS(Cart)= 0.11469365 RMS(Int)= 0.03937428 Iteration 2 RMS(Cart)= 0.03365630 RMS(Int)= 0.00933522 Iteration 3 RMS(Cart)= 0.00457329 RMS(Int)= 0.00787676 Iteration 4 RMS(Cart)= 0.00002690 RMS(Int)= 0.00787673 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00787673 Iteration 1 RMS(Cart)= 0.00215466 RMS(Int)= 0.00217745 Iteration 2 RMS(Cart)= 0.00102351 RMS(Int)= 0.00243428 Iteration 3 RMS(Cart)= 0.00048723 RMS(Int)= 0.00270586 Iteration 4 RMS(Cart)= 0.00023225 RMS(Int)= 0.00285951 Iteration 5 RMS(Cart)= 0.00011081 RMS(Int)= 0.00293736 Iteration 6 RMS(Cart)= 0.00005293 RMS(Int)= 0.00297549 Iteration 7 RMS(Cart)= 0.00002531 RMS(Int)= 0.00299391 Iteration 8 RMS(Cart)= 0.00001212 RMS(Int)= 0.00300277 Iteration 9 RMS(Cart)= 0.00000581 RMS(Int)= 0.00300702 Iteration 10 RMS(Cart)= 0.00000280 RMS(Int)= 0.00300906 Iteration 11 RMS(Cart)= 0.00000135 RMS(Int)= 0.00301003 Iteration 12 RMS(Cart)= 0.00000065 RMS(Int)= 0.00301050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00032 0.00045 0.00000 0.00045 2.03366 R2 2.60310 -0.00172 -0.02156 0.00000 -0.01017 2.59293 R3 2.59716 0.00371 -0.02916 0.00000 -0.02966 2.56751 R4 3.64187 0.04620 0.53052 0.00000 0.50487 4.14674 R5 2.02934 0.00295 0.00370 0.00000 0.00370 2.03305 R6 2.02297 0.00045 -0.00674 0.00000 -0.00822 2.01475 R7 4.20820 0.02928 0.00000 0.00000 0.00000 4.20820 R8 3.24584 0.03777 0.24567 0.00000 0.23000 3.47584 R9 1.99438 -0.00285 -0.04028 0.00000 -0.05795 1.93643 R10 1.98041 0.00645 -0.05002 0.00000 -0.05337 1.92705 R11 4.28577 0.01665 0.00000 0.00000 0.00000 4.28577 R12 3.63882 0.04122 0.50489 0.00000 0.48324 4.12207 R13 3.53047 0.03097 0.24243 0.00000 0.22917 3.75964 R14 2.03503 0.00000 0.00240 0.00000 0.00240 2.03743 R15 2.61229 0.00079 -0.01198 0.00000 -0.00434 2.60795 R16 2.59220 -0.00075 -0.03422 0.00000 -0.03381 2.55839 R17 2.02881 0.00214 0.00313 0.00000 0.00313 2.03194 R18 2.02534 -0.00249 -0.00430 0.00000 -0.00634 2.01900 R19 1.97840 0.00362 -0.05787 0.00000 -0.07903 1.89936 R20 1.98255 0.00654 -0.04804 0.00000 -0.05338 1.92918 A1 2.08295 -0.00376 0.02799 0.00000 0.02869 2.11164 A2 2.02362 0.00666 -0.03610 0.00000 -0.03604 1.98758 A3 2.04115 -0.00928 -0.01835 0.00000 -0.02457 2.01658 A4 2.17648 -0.00292 0.00790 0.00000 0.00684 2.18332 A5 1.13870 0.00122 -0.13527 0.00000 -0.13828 1.00041 A6 1.58860 0.00508 0.16824 0.00000 0.17530 1.76389 A7 2.03611 0.00084 -0.08932 0.00000 -0.09359 1.94252 A8 2.26605 0.00207 0.16713 0.00000 0.17565 2.44171 A9 1.98096 -0.00294 -0.07790 0.00000 -0.08213 1.89883 A10 2.02705 -0.00229 0.00288 0.00000 0.02233 2.04938 A11 1.98524 0.00307 -0.13878 0.00000 -0.14715 1.83809 A12 2.17486 -0.00456 0.06146 0.00000 0.06312 2.23798 A13 2.12037 0.00128 0.07335 0.00000 0.07588 2.19624 A14 2.02055 -0.00581 0.03006 0.00000 0.04343 2.06398 A15 1.44294 -0.00363 -0.11161 0.00000 -0.12476 1.31818 A16 1.96946 -0.00839 -0.01017 0.00000 -0.01740 1.95206 A17 1.24734 -0.00296 -0.15754 0.00000 -0.15769 1.08965 A18 1.54546 0.00784 0.18091 0.00000 0.18579 1.73125 A19 2.08043 -0.00221 0.02490 0.00000 0.02397 2.10440 A20 2.02914 0.00661 -0.03005 0.00000 -0.02954 1.99960 A21 2.17347 -0.00439 0.00497 0.00000 0.00522 2.17868 A22 2.05331 -0.00003 -0.07054 0.00000 -0.07389 1.97942 A23 2.23599 0.00308 0.13426 0.00000 0.14099 2.37698 A24 1.99382 -0.00307 -0.06379 0.00000 -0.06711 1.92671 A25 1.87193 -0.00207 0.02272 0.00000 0.03799 1.90992 A26 1.98894 0.00261 -0.13442 0.00000 -0.14024 1.84870 A27 2.17285 -0.00240 0.05878 0.00000 0.05753 2.23037 A28 2.11729 -0.00065 0.06988 0.00000 0.07165 2.18894 A29 2.04312 -0.00913 0.01914 0.00000 0.03331 2.07644 A30 1.47833 -0.00163 -0.10136 0.00000 -0.11569 1.36264 D1 0.01430 -0.00192 0.01343 0.00000 0.01867 0.03297 D2 -3.11474 0.00180 0.02970 0.00000 0.02603 -3.08871 D3 -3.10865 -0.00105 0.03659 0.00000 0.04094 -3.06772 D4 0.04550 0.00267 0.05286 0.00000 0.04829 0.09379 D5 1.90373 -0.01126 -0.07389 0.00000 -0.08607 1.81766 D6 -1.22530 -0.00755 -0.05761 0.00000 -0.07872 -1.30402 D7 3.12337 -0.00033 -0.01946 0.00000 -0.00925 3.11412 D8 0.06019 0.00260 0.06717 0.00000 0.06474 0.12494 D9 -0.03629 -0.00127 -0.04177 0.00000 -0.02953 -0.06582 D10 -3.09947 0.00166 0.04486 0.00000 0.04446 -3.05501 D11 1.01420 0.00539 -0.08327 0.00000 -0.07377 0.94043 D12 -2.04898 0.00831 0.00336 0.00000 0.00022 -2.04876 D13 -3.11693 -0.00354 -0.11246 0.00000 -0.11028 3.05598 D14 1.21545 -0.00235 -0.09624 0.00000 -0.11078 1.10467 D15 -1.02261 0.00434 -0.06250 0.00000 -0.05071 -1.07332 D16 1.39644 0.00708 0.12755 0.00000 0.13338 1.52982 D17 -1.73291 0.01068 0.14344 0.00000 0.14074 -1.59217 D18 -0.77531 0.00021 0.05636 0.00000 0.05904 -0.71627 D19 -1.36426 0.00549 0.15837 0.00000 0.15397 -1.21029 D20 1.70166 0.00238 0.07472 0.00000 0.08200 1.78366 D21 1.78020 -0.00902 -0.14243 0.00000 -0.15131 1.62889 D22 -1.27721 -0.00593 -0.04657 0.00000 -0.05388 -1.33109 D23 -3.04126 0.00397 0.10059 0.00000 0.09645 -2.94481 D24 -1.04020 0.00210 0.07580 0.00000 0.08741 -0.95278 D25 1.18230 -0.00531 0.05588 0.00000 0.04000 1.22230 D26 0.97314 -0.00109 -0.05676 0.00000 -0.05919 0.91396 D27 -1.87547 0.01042 0.06708 0.00000 0.07680 -1.79867 D28 1.25246 0.00839 0.05770 0.00000 0.07532 1.32777 D29 -0.01915 -0.00034 -0.02410 0.00000 -0.02865 -0.04779 D30 3.10878 -0.00237 -0.03348 0.00000 -0.03013 3.07865 D31 3.10315 0.00005 -0.04144 0.00000 -0.04525 3.05790 D32 -0.05211 -0.00198 -0.05082 0.00000 -0.04674 -0.09885 D33 -1.11088 -0.00359 0.10259 0.00000 0.08959 -1.02129 D34 1.93412 -0.00887 0.00504 0.00000 0.00602 1.94014 D35 -3.11567 0.00042 0.02469 0.00000 0.01327 -3.10239 D36 -0.07066 -0.00485 -0.07287 0.00000 -0.07030 -0.14097 D37 0.04471 0.00012 0.04132 0.00000 0.02847 0.07318 D38 3.08971 -0.00515 -0.05623 0.00000 -0.05510 3.03461 D39 -1.48078 -0.00968 -0.14728 0.00000 -0.15347 -1.63426 D40 1.64753 -0.01163 -0.15646 0.00000 -0.15503 1.49250 D41 1.33787 -0.00541 -0.14901 0.00000 -0.14839 1.18948 D42 -1.71055 -0.00021 -0.05486 0.00000 -0.06691 -1.77746 D43 -1.95793 0.01338 0.18002 0.00000 0.18612 -1.77181 D44 1.08032 0.00790 0.07163 0.00000 0.07640 1.15673 Item Value Threshold Converged? Maximum Force 0.037528 0.000450 NO RMS Force 0.009075 0.000300 NO Maximum Displacement 0.403970 0.001800 NO RMS Displacement 0.149681 0.001200 NO Predicted change in Energy=-1.543771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.992033 2.212416 -0.089513 2 1 0 -2.535597 2.740749 0.674382 3 6 0 -2.112080 0.852777 -0.229807 4 1 0 -2.814342 0.447462 0.477288 5 1 0 -1.715683 0.055244 -0.815903 6 6 0 -1.245539 3.017412 -0.889951 7 1 0 -0.770353 2.385442 -1.541757 8 1 0 -1.067076 4.016422 -0.789866 9 6 0 0.788298 1.075530 -0.758928 10 1 0 1.348732 0.602153 -1.549031 11 6 0 0.913929 2.429489 -0.523134 12 1 0 1.636132 2.908782 -1.159436 13 1 0 0.463974 3.142918 0.132654 14 6 0 0.017509 0.232385 -0.032380 15 1 0 -0.468918 0.807651 0.632964 16 1 0 -0.176277 -0.753003 -0.215803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076166 0.000000 3 C 1.372120 2.135735 0.000000 4 H 2.027934 2.318557 1.075841 0.000000 5 H 2.292903 3.178860 1.066161 1.741617 0.000000 6 C 1.358666 2.046443 2.423289 3.306830 3.000160 7 H 1.905637 2.855451 2.422913 3.465573 2.617315 8 H 2.144872 2.434731 3.378513 4.170862 4.014013 9 C 3.077477 3.984421 2.956650 3.860273 2.704468 10 H 3.985455 4.960360 3.712194 4.632611 3.198003 11 C 2.946144 3.664718 3.424734 4.339272 3.554943 12 H 3.846198 4.560093 4.374981 5.342628 4.415354 13 H 2.635747 3.074514 3.465860 4.258123 3.896716 14 C 2.821709 3.648253 2.226884 2.885377 1.910299 15 H 2.194360 2.830150 1.856446 2.378021 2.054204 16 H 3.479458 4.308726 2.515166 2.980080 1.839335 6 7 8 9 10 6 C 0.000000 7 H 1.024714 0.000000 8 H 1.019749 1.820297 0.000000 9 C 2.815061 2.181303 3.477386 0.000000 10 H 3.605289 2.769602 4.250846 1.078163 0.000000 11 C 2.267932 1.968842 2.552231 1.380068 2.140252 12 H 2.896282 2.492232 2.944619 2.059136 2.356888 13 H 1.995973 2.213817 1.989514 2.274686 3.172751 14 C 3.176019 2.744923 4.008621 1.353839 2.051613 15 H 2.793824 2.703645 3.560681 1.894654 2.847312 16 H 3.976660 3.458456 4.885743 2.137504 2.437129 11 12 13 14 15 11 C 0.000000 12 H 1.075257 0.000000 13 H 1.068409 1.760190 0.000000 14 C 2.423155 3.324650 2.949198 0.000000 15 H 2.424704 3.472562 2.563995 1.005099 0.000000 16 H 3.378056 4.193321 3.963527 1.020876 1.800468 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 -1.473314 -0.399373 -0.177357 2 1 0 -2.180759 -0.742894 -0.911965 3 6 0 -1.425798 0.920518 0.194588 4 1 0 -2.181619 1.496197 -0.310153 5 1 0 -0.861804 1.570707 0.823764 6 6 0 -0.701967 -1.387085 0.347449 7 1 0 -0.067978 -0.917016 1.001002 8 1 0 -0.647749 -2.364502 0.061784 9 6 0 1.481406 0.382184 0.182728 10 1 0 2.203642 0.665884 0.931277 11 6 0 1.425283 -0.916013 -0.282162 12 1 0 2.181974 -1.553611 0.138630 13 1 0 0.806850 -1.467344 -0.956752 14 6 0 0.701598 1.396446 -0.260048 15 1 0 0.060483 0.985274 -0.915894 16 1 0 0.643708 2.347246 0.107125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8970373 3.4986455 2.2128423 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 230.1723522774 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988478 -0.024745 0.002869 0.149300 Ang= -17.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724410. 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) = -231.450913818 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026887172 0.030600742 -0.008194739 2 1 -0.005092309 -0.014562296 0.007888532 3 6 -0.040153520 -0.007406058 0.019766952 4 1 0.006945421 -0.008455279 0.009924354 5 1 -0.021458747 0.025344486 -0.036843523 6 6 -0.000185138 -0.052443185 -0.002937052 7 1 0.002270173 0.014222801 -0.065443941 8 1 -0.004363316 0.043399683 -0.003831523 9 6 0.027751504 -0.025800056 0.002277122 10 1 0.004046450 0.013870347 -0.004971631 11 6 0.021023873 0.012369941 -0.015454930 12 1 -0.005665484 0.006502932 -0.007546723 13 1 0.018159643 -0.024536767 0.029580314 14 6 0.027165178 0.036567891 -0.006151318 15 1 -0.009076194 -0.007008819 0.081455653 16 1 0.005519637 -0.042666362 0.000482452 ------------------------------------------------------------------- Cartesian Forces: Max 0.081455653 RMS 0.025456970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038121404 RMS 0.013976177 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01100 0.01681 0.01793 0.02252 0.02426 Eigenvalues --- 0.02592 0.02786 0.03161 0.03370 0.03582 Eigenvalues --- 0.03696 0.04208 0.04476 0.06218 0.06662 Eigenvalues --- 0.07859 0.09081 0.09868 0.11881 0.13624 Eigenvalues --- 0.14053 0.15735 0.15999 0.16055 0.16282 Eigenvalues --- 0.16793 0.30153 0.30938 0.32219 0.33308 Eigenvalues --- 0.35669 0.36287 0.36517 0.36521 0.36971 Eigenvalues --- 0.36997 0.42596 0.44831 0.45583 0.49808 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.59952119D-02 EMin= 1.10002082D-02 Quartic linear search produced a step of -0.22491. Iteration 1 RMS(Cart)= 0.05384094 RMS(Int)= 0.00392642 Iteration 2 RMS(Cart)= 0.00304941 RMS(Int)= 0.00270099 Iteration 3 RMS(Cart)= 0.00001087 RMS(Int)= 0.00270096 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00270096 Iteration 1 RMS(Cart)= 0.00087894 RMS(Int)= 0.00088389 Iteration 2 RMS(Cart)= 0.00041770 RMS(Int)= 0.00098786 Iteration 3 RMS(Cart)= 0.00019846 RMS(Int)= 0.00109776 Iteration 4 RMS(Cart)= 0.00009432 RMS(Int)= 0.00115975 Iteration 5 RMS(Cart)= 0.00004487 RMS(Int)= 0.00119106 Iteration 6 RMS(Cart)= 0.00002137 RMS(Int)= 0.00120634 Iteration 7 RMS(Cart)= 0.00001019 RMS(Int)= 0.00121370 Iteration 8 RMS(Cart)= 0.00000487 RMS(Int)= 0.00121723 Iteration 9 RMS(Cart)= 0.00000234 RMS(Int)= 0.00121892 Iteration 10 RMS(Cart)= 0.00000112 RMS(Int)= 0.00121973 Iteration 11 RMS(Cart)= 0.00000054 RMS(Int)= 0.00122012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03366 0.00102 -0.00010 0.00184 0.00174 2.03540 R2 2.59293 0.01207 0.00229 0.01060 0.00897 2.60190 R3 2.56751 0.03392 0.00667 0.04159 0.04856 2.61607 R4 4.14674 0.00813 -0.11355 0.13117 0.02732 4.17406 R5 2.03305 0.00517 -0.00083 0.01045 0.00962 2.04266 R6 2.01475 0.00270 0.00185 -0.01567 -0.01219 2.00256 R7 4.20820 0.03133 0.00000 0.00000 -0.00001 4.20819 R8 3.47584 0.02713 -0.05173 0.15144 0.10699 3.58282 R9 1.93643 0.01933 0.01303 0.02197 0.04021 1.97664 R10 1.92705 0.03439 0.01200 0.06390 0.07728 2.00433 R11 4.28577 0.01928 0.00000 0.00000 0.00000 4.28577 R12 4.12207 0.00758 -0.10868 0.13337 0.03240 4.15447 R13 3.75964 0.02208 -0.05154 0.16162 0.11574 3.87538 R14 2.03743 -0.00034 -0.00054 -0.00049 -0.00103 2.03640 R15 2.60795 0.00851 0.00098 0.00624 0.00480 2.61275 R16 2.55839 0.03224 0.00760 0.03852 0.04585 2.60423 R17 2.03194 0.00356 -0.00070 0.00730 0.00659 2.03854 R18 2.01900 -0.00099 0.00143 -0.01597 -0.01305 2.00595 R19 1.89936 0.03812 0.01778 0.05077 0.07515 1.97451 R20 1.92918 0.03333 0.01201 0.06282 0.07700 2.00617 A1 2.11164 -0.01115 -0.00645 -0.02516 -0.03107 2.08057 A2 1.98758 0.02071 0.00811 0.07139 0.07955 2.06713 A3 2.01658 -0.01689 0.00553 -0.08651 -0.07963 1.93695 A4 2.18332 -0.00955 -0.00154 -0.04634 -0.04843 2.13489 A5 1.00041 0.01450 0.03110 0.00954 0.04019 1.04060 A6 1.76389 -0.00770 -0.03943 0.03525 -0.00203 1.76187 A7 1.94252 0.01435 0.02105 0.03842 0.06212 2.00464 A8 2.44171 -0.01799 -0.03951 -0.03841 -0.08332 2.35839 A9 1.89883 0.00363 0.01847 0.00017 0.02130 1.92013 A10 2.04938 -0.00305 -0.00502 -0.06744 -0.07972 1.96966 A11 1.83809 0.02611 0.03310 0.07707 0.11226 1.95035 A12 2.23798 -0.01875 -0.01420 -0.06584 -0.07981 2.15816 A13 2.19624 -0.00658 -0.01706 -0.00784 -0.02756 2.16869 A14 2.06398 -0.02074 -0.00977 -0.09970 -0.11011 1.95387 A15 1.31818 0.00290 0.02806 -0.02650 0.00301 1.32119 A16 1.95206 -0.01511 0.00391 -0.07639 -0.07081 1.88124 A17 1.08965 0.01184 0.03546 0.00317 0.03740 1.12705 A18 1.73125 -0.00629 -0.04179 0.03438 -0.00521 1.72604 A19 2.10440 -0.00976 -0.00539 -0.02514 -0.02986 2.07454 A20 1.99960 0.01962 0.00664 0.06843 0.07506 2.07466 A21 2.17868 -0.00982 -0.00117 -0.04318 -0.04501 2.13368 A22 1.97942 0.01030 0.01662 0.03301 0.05157 2.03099 A23 2.37698 -0.01352 -0.03171 -0.03976 -0.07546 2.30152 A24 1.92671 0.00324 0.01509 0.00692 0.02397 1.95067 A25 1.90992 -0.00451 -0.00855 -0.06273 -0.07590 1.83402 A26 1.84870 0.02506 0.03154 0.08045 0.11329 1.96199 A27 2.23037 -0.01812 -0.01294 -0.07483 -0.08632 2.14405 A28 2.18894 -0.00630 -0.01612 -0.00159 -0.02081 2.16813 A29 2.07644 -0.02609 -0.00749 -0.11715 -0.12437 1.95207 A30 1.36264 0.00406 0.02602 -0.02306 0.00491 1.36755 D1 0.03297 -0.00318 -0.00420 -0.04201 -0.04819 -0.01522 D2 -3.08871 -0.00286 -0.00585 -0.05645 -0.05976 3.13472 D3 -3.06772 -0.00382 -0.00921 -0.04022 -0.05139 -3.11911 D4 0.09379 -0.00351 -0.01086 -0.05466 -0.06296 0.03083 D5 1.81766 -0.01204 0.01936 -0.13494 -0.11379 1.70387 D6 -1.30402 -0.01172 0.01770 -0.14939 -0.12536 -1.42938 D7 3.11412 0.00508 0.00208 0.02979 0.02990 -3.13917 D8 0.12494 -0.00063 -0.01456 0.00414 -0.00938 0.11555 D9 -0.06582 0.00508 0.00664 0.02632 0.03082 -0.03500 D10 -3.05501 -0.00063 -0.01000 0.00067 -0.00845 -3.06346 D11 0.94043 0.01965 0.01659 0.07300 0.08657 1.02700 D12 -2.04876 0.01394 -0.00005 0.04734 0.04729 -2.00146 D13 3.05598 0.00431 0.02480 0.00021 0.02391 3.07989 D14 1.10467 0.00568 0.02491 -0.01490 0.01352 1.11818 D15 -1.07332 0.01524 0.01141 0.06572 0.07639 -0.99693 D16 1.52982 0.00513 -0.03000 0.14404 0.10721 1.63703 D17 -1.59217 0.00535 -0.03165 0.12953 0.09567 -1.49650 D18 -0.71627 -0.00752 -0.01328 -0.03871 -0.05413 -0.77041 D19 -1.21029 -0.00393 -0.03463 0.04453 0.00520 -1.20509 D20 1.78366 0.00011 -0.01844 0.06250 0.03891 1.82256 D21 1.62889 0.00159 0.03403 -0.06362 -0.02797 1.60092 D22 -1.33109 -0.00743 0.01212 -0.09921 -0.08238 -1.41346 D23 -2.94481 -0.00406 -0.02169 -0.01138 -0.03175 -2.97657 D24 -0.95278 -0.00689 -0.01966 -0.00958 -0.03185 -0.98463 D25 1.22230 -0.01673 -0.00900 -0.07729 -0.08501 1.13729 D26 0.91396 0.00612 0.01331 0.02044 0.03496 0.94891 D27 -1.79867 0.00982 -0.01727 0.11401 0.09561 -1.70305 D28 1.32777 0.01072 -0.01694 0.13090 0.10910 1.43687 D29 -0.04779 0.00126 0.00644 0.03182 0.04007 -0.00773 D30 3.07865 0.00216 0.00678 0.04871 0.05355 3.13220 D31 3.05790 0.00306 0.01018 0.03727 0.04910 3.10699 D32 -0.09885 0.00395 0.01051 0.05416 0.06258 -0.03626 D33 -1.02129 -0.01828 -0.02015 -0.07352 -0.08995 -1.11124 D34 1.94014 -0.01428 -0.00135 -0.04664 -0.04822 1.89192 D35 -3.10239 -0.00516 -0.00298 -0.03435 -0.03454 -3.13693 D36 -0.14097 -0.00117 0.01581 -0.00747 0.00720 -0.13377 D37 0.07318 -0.00636 -0.00640 -0.03794 -0.04165 0.03153 D38 3.03461 -0.00237 0.01239 -0.01105 0.00009 3.03470 D39 -1.63426 -0.00621 0.03452 -0.11789 -0.07714 -1.71139 D40 1.49250 -0.00528 0.03487 -0.10118 -0.06391 1.42859 D41 1.18948 0.00231 0.03337 -0.03962 -0.00036 1.18913 D42 -1.77746 0.00013 0.01505 -0.05563 -0.03433 -1.81179 D43 -1.77181 0.00167 -0.04186 0.08539 0.04275 -1.72907 D44 1.15673 0.00892 -0.01718 0.12253 0.10090 1.25763 Item Value Threshold Converged? Maximum Force 0.035085 0.000450 NO RMS Force 0.013086 0.000300 NO Maximum Displacement 0.242160 0.001800 NO RMS Displacement 0.054467 0.001200 NO Predicted change in Energy=-4.197792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.003461 2.206906 -0.075999 2 1 0 -2.541978 2.711583 0.708483 3 6 0 -2.148690 0.845569 -0.222402 4 1 0 -2.804723 0.378453 0.498593 5 1 0 -1.759494 0.115757 -0.884883 6 6 0 -1.220671 2.963914 -0.930775 7 1 0 -0.748478 2.370705 -1.651355 8 1 0 -1.038807 4.000411 -0.798229 9 6 0 0.800088 1.083272 -0.769520 10 1 0 1.351952 0.631567 -1.577400 11 6 0 0.949440 2.437542 -0.534471 12 1 0 1.629548 2.964591 -1.185137 13 1 0 0.511062 3.084483 0.183919 14 6 0 -0.006283 0.285578 0.013173 15 1 0 -0.496107 0.826325 0.761110 16 1 0 -0.202723 -0.732828 -0.213326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077085 0.000000 3 C 1.376868 2.122082 0.000000 4 H 2.077359 2.357240 1.080931 0.000000 5 H 2.255376 3.144744 1.059708 1.753716 0.000000 6 C 1.384364 2.120541 2.418760 3.352152 2.899041 7 H 2.020782 2.983568 2.515659 3.580432 2.587359 8 H 2.160748 2.488129 3.393589 4.233059 3.951890 9 C 3.098938 4.000663 3.008511 3.885814 2.738769 10 H 3.999336 4.971360 3.759828 4.653145 3.229045 11 C 2.997168 3.716186 3.497167 4.404635 3.584941 12 H 3.873374 4.588185 4.437589 5.402390 4.437524 13 H 2.675915 3.120140 3.500301 4.291392 3.887299 14 C 2.772756 3.577528 2.226880 2.841748 1.977143 15 H 2.208817 2.782544 1.923200 2.366266 2.193250 16 H 3.450153 4.264483 2.505635 2.917565 1.895949 6 7 8 9 10 6 C 0.000000 7 H 1.045992 0.000000 8 H 1.060645 1.862272 0.000000 9 C 2.765192 2.198448 3.448487 0.000000 10 H 3.532188 2.727980 4.203801 1.077617 0.000000 11 C 2.267930 2.033426 2.542686 1.382607 2.123973 12 H 2.861546 2.495008 2.888379 2.097643 2.382002 13 H 2.063002 2.337552 2.050764 2.235493 3.134667 14 C 3.088570 2.769343 3.940110 1.378100 2.120007 15 H 2.820772 2.875550 3.577832 2.022121 2.986951 16 H 3.900879 3.463769 4.841973 2.147836 2.477758 11 12 13 14 15 11 C 0.000000 12 H 1.078746 0.000000 13 H 1.061505 1.771920 0.000000 14 C 2.417492 3.359911 2.851433 0.000000 15 H 2.522728 3.588658 2.539057 1.044866 0.000000 16 H 3.388489 4.239404 3.903736 1.061622 1.861870 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 -1.437874 -0.538275 -0.196118 2 1 0 -2.104993 -0.912685 -0.954326 3 6 0 -1.550316 0.772527 0.209987 4 1 0 -2.318376 1.340609 -0.295756 5 1 0 -1.050313 1.385872 0.914817 6 6 0 -0.523170 -1.411681 0.366859 7 1 0 0.068010 -0.940739 1.089922 8 1 0 -0.370940 -2.404162 0.025134 9 6 0 1.447615 0.520690 0.198805 10 1 0 2.131680 0.839233 0.968119 11 6 0 1.548945 -0.767620 -0.292715 12 1 0 2.328418 -1.381831 0.130204 13 1 0 0.991236 -1.290948 -1.028841 14 6 0 0.522206 1.420983 -0.283117 15 1 0 -0.090821 1.005983 -1.020488 16 1 0 0.371657 2.378924 0.149001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9415769 3.4158553 2.2161820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5200101225 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= 9.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998627 -0.003035 -0.000854 -0.052294 Ang= -6.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724305. 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) = -231.499567677 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0001 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 -0.012259778 0.020991672 -0.032049626 2 1 0.002236950 -0.005905377 0.002818541 3 6 -0.024582480 -0.003359292 0.019720901 4 1 0.007466406 -0.002578676 0.004679978 5 1 -0.019421691 0.018961793 -0.033187562 6 6 -0.003242145 -0.020016249 0.014106658 7 1 -0.013261993 0.017730179 -0.039644054 8 1 -0.008398446 0.009044657 -0.010428662 9 6 0.012114642 -0.015697174 0.026050531 10 1 -0.002492532 0.004858937 -0.001747916 11 6 0.008924087 0.006252707 -0.016647295 12 1 -0.005953686 0.002144256 -0.003824779 13 1 0.016770144 -0.017245224 0.027432349 14 6 0.016824185 0.014991421 -0.010192399 15 1 0.015806758 -0.020450304 0.041914672 16 1 0.009469579 -0.009723325 0.010998663 ------------------------------------------------------------------- Cartesian Forces: Max 0.041914672 RMS 0.016927678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022671467 RMS 0.007208928 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.87D-02 DEPred=-4.20D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 8.4853D-01 1.7872D+00 Trust test= 1.16D+00 RLast= 5.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01227 0.01760 0.01817 0.02337 0.02540 Eigenvalues --- 0.02637 0.02940 0.03219 0.03435 0.03540 Eigenvalues --- 0.03789 0.04314 0.04962 0.06332 0.06681 Eigenvalues --- 0.07992 0.08232 0.09330 0.11988 0.12712 Eigenvalues --- 0.14164 0.14995 0.16000 0.16003 0.16257 Eigenvalues --- 0.17507 0.31226 0.32015 0.32549 0.34254 Eigenvalues --- 0.35573 0.36433 0.36517 0.36814 0.36971 Eigenvalues --- 0.37726 0.42250 0.44949 0.45637 0.56060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.47750076D-02 EMin= 1.22678340D-02 Quartic linear search produced a step of 1.13984. Iteration 1 RMS(Cart)= 0.08540254 RMS(Int)= 0.02249983 Iteration 2 RMS(Cart)= 0.01845000 RMS(Int)= 0.00917221 Iteration 3 RMS(Cart)= 0.00039080 RMS(Int)= 0.00916252 Iteration 4 RMS(Cart)= 0.00000600 RMS(Int)= 0.00916251 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00916251 Iteration 1 RMS(Cart)= 0.00283726 RMS(Int)= 0.00279655 Iteration 2 RMS(Cart)= 0.00134648 RMS(Int)= 0.00312504 Iteration 3 RMS(Cart)= 0.00063849 RMS(Int)= 0.00347182 Iteration 4 RMS(Cart)= 0.00030295 RMS(Int)= 0.00366709 Iteration 5 RMS(Cart)= 0.00014397 RMS(Int)= 0.00376560 Iteration 6 RMS(Cart)= 0.00006858 RMS(Int)= 0.00381366 Iteration 7 RMS(Cart)= 0.00003278 RMS(Int)= 0.00383682 Iteration 8 RMS(Cart)= 0.00001573 RMS(Int)= 0.00384793 Iteration 9 RMS(Cart)= 0.00000759 RMS(Int)= 0.00385326 Iteration 10 RMS(Cart)= 0.00000368 RMS(Int)= 0.00385581 Iteration 11 RMS(Cart)= 0.00000180 RMS(Int)= 0.00385704 Iteration 12 RMS(Cart)= 0.00000089 RMS(Int)= 0.00385763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03540 -0.00183 0.00198 -0.00941 -0.00743 2.02797 R2 2.60190 0.00087 0.01023 -0.01106 -0.01244 2.58946 R3 2.61607 -0.00195 0.05535 -0.04985 0.00607 2.62214 R4 4.17406 0.01872 0.03114 0.21257 0.27062 4.44467 R5 2.04266 -0.00030 0.01096 -0.00816 0.00280 2.04546 R6 2.00256 0.00299 -0.01390 0.00406 -0.00574 1.99682 R7 4.20819 0.01898 -0.00001 0.00000 0.00000 4.20819 R8 3.58282 0.02267 0.12195 0.17511 0.32313 3.90596 R9 1.97664 0.00307 0.04583 -0.02323 0.03361 2.01024 R10 2.00433 0.00237 0.08809 -0.04748 0.04479 2.04912 R11 4.28577 0.01103 0.00000 0.00000 0.00000 4.28577 R12 4.15447 0.01510 0.03693 0.18984 0.24827 4.40273 R13 3.87538 0.01760 0.13193 0.17455 0.32577 4.20115 R14 2.03640 -0.00200 -0.00118 -0.00785 -0.00902 2.02738 R15 2.61275 -0.00053 0.00547 -0.01172 -0.01245 2.60030 R16 2.60423 -0.00004 0.05226 -0.03822 0.01349 2.61772 R17 2.03854 -0.00040 0.00752 -0.00638 0.00113 2.03967 R18 2.00595 0.00058 -0.01487 0.00342 -0.00800 1.99795 R19 1.97451 0.00525 0.08566 -0.05263 0.04712 2.02163 R20 2.00617 0.00207 0.08777 -0.04613 0.04937 2.05554 A1 2.08057 -0.00569 -0.03542 0.00984 -0.02280 2.05777 A2 2.06713 0.00445 0.09067 -0.03585 0.05596 2.12310 A3 1.93695 -0.01079 -0.09076 -0.06955 -0.15512 1.78183 A4 2.13489 0.00128 -0.05521 0.02725 -0.03258 2.10230 A5 1.04060 0.00734 0.04581 -0.00751 0.03419 1.07479 A6 1.76187 0.00104 -0.00231 0.05955 0.06162 1.82349 A7 2.00464 0.00780 0.07080 0.01450 0.09359 2.09823 A8 2.35839 -0.01244 -0.09497 -0.03322 -0.14481 2.21358 A9 1.92013 0.00464 0.02428 0.01891 0.05110 1.97123 A10 1.96966 -0.00983 -0.09087 -0.10408 -0.20949 1.76017 A11 1.95035 0.00929 0.12795 -0.00663 0.12382 2.07416 A12 2.15816 -0.00637 -0.09097 0.00681 -0.08076 2.07740 A13 2.16869 -0.00252 -0.03141 0.00404 -0.03763 2.13106 A14 1.95387 -0.01364 -0.12551 -0.08514 -0.20250 1.75137 A15 1.32119 0.00400 0.00343 -0.00526 0.00023 1.32142 A16 1.88124 -0.01054 -0.08072 -0.06659 -0.14330 1.73795 A17 1.12705 0.00564 0.04263 -0.01213 0.02434 1.15139 A18 1.72604 0.00184 -0.00594 0.06229 0.06288 1.78893 A19 2.07454 -0.00399 -0.03403 0.01095 -0.02145 2.05309 A20 2.07466 0.00422 0.08556 -0.03861 0.04749 2.12215 A21 2.13368 -0.00019 -0.05130 0.02845 -0.02587 2.10781 A22 2.03099 0.00592 0.05878 0.01221 0.07628 2.10727 A23 2.30152 -0.00959 -0.08601 -0.02622 -0.12305 2.17847 A24 1.95067 0.00367 0.02732 0.01406 0.04613 1.99680 A25 1.83402 -0.00862 -0.08652 -0.08705 -0.18124 1.65278 A26 1.96199 0.00872 0.12914 -0.00273 0.12771 2.08970 A27 2.14405 -0.00610 -0.09839 0.00210 -0.08785 2.05621 A28 2.16813 -0.00232 -0.02372 0.00559 -0.03268 2.13544 A29 1.95207 -0.01479 -0.14176 -0.08856 -0.21938 1.73268 A30 1.36755 0.00543 0.00560 -0.00429 0.00389 1.37144 D1 -0.01522 -0.00144 -0.05492 -0.00091 -0.06210 -0.07732 D2 3.13472 -0.00146 -0.06812 -0.03562 -0.09033 3.04438 D3 -3.11911 -0.00286 -0.05858 -0.03928 -0.10521 3.05886 D4 0.03083 -0.00287 -0.07177 -0.07398 -0.13345 -0.10262 D5 1.70387 -0.00856 -0.12970 -0.09670 -0.22742 1.47645 D6 -1.42938 -0.00858 -0.14289 -0.13141 -0.25566 -1.68504 D7 -3.13917 0.00174 0.03408 0.00509 0.03636 -3.10280 D8 0.11555 -0.00198 -0.01069 -0.03480 -0.04144 0.07412 D9 -0.03500 0.00293 0.03513 0.04411 0.07941 0.04441 D10 -3.06346 -0.00078 -0.00964 0.00421 0.00160 -3.06186 D11 1.02700 0.01214 0.09868 0.06830 0.15656 1.18356 D12 -2.00146 0.00843 0.05391 0.02840 0.07876 -1.92271 D13 3.07989 0.00432 0.02725 0.02832 0.05127 3.13115 D14 1.11818 0.00458 0.01541 -0.01502 -0.00036 1.11783 D15 -0.99693 0.00462 0.08708 -0.01393 0.07108 -0.92585 D16 1.63703 0.00411 0.12220 0.12380 0.21030 1.84733 D17 -1.49650 0.00408 0.10904 0.09028 0.18358 -1.31292 D18 -0.77041 -0.00378 -0.06171 -0.02000 -0.08044 -0.85085 D19 -1.20509 -0.00184 0.00592 0.02163 0.00956 -1.19553 D20 1.82256 0.00161 0.04435 0.06202 0.08703 1.90960 D21 1.60092 -0.00362 -0.03188 -0.05664 -0.08614 1.51478 D22 -1.41346 -0.00849 -0.09390 -0.10086 -0.17681 -1.59028 D23 -2.97657 -0.00436 -0.03619 -0.03706 -0.07041 -3.04698 D24 -0.98463 -0.00405 -0.03630 -0.00141 -0.03620 -1.02083 D25 1.13729 -0.00572 -0.09690 0.00280 -0.09249 1.04480 D26 0.94891 0.00248 0.03984 -0.01055 0.02687 0.97578 D27 -1.70305 0.00843 0.10898 0.08803 0.19918 -1.50387 D28 1.43687 0.00995 0.12435 0.12951 0.24160 1.67848 D29 -0.00773 0.00008 0.04567 -0.00327 0.04684 0.03912 D30 3.13220 0.00160 0.06104 0.03821 0.08926 -3.06172 D31 3.10699 0.00210 0.05596 0.03067 0.09122 -3.08497 D32 -0.03626 0.00362 0.07133 0.07215 0.13364 0.09738 D33 -1.11124 -0.01160 -0.10253 -0.06930 -0.15992 -1.27116 D34 1.89192 -0.00943 -0.05496 -0.03102 -0.08502 1.80690 D35 -3.13693 -0.00182 -0.03937 -0.01357 -0.04808 3.09817 D36 -0.13377 0.00034 0.00820 0.02470 0.02681 -0.10696 D37 0.03153 -0.00373 -0.04747 -0.04825 -0.09316 -0.06163 D38 3.03470 -0.00156 0.00010 -0.00997 -0.01827 3.01643 D39 -1.71139 -0.00431 -0.08792 -0.09184 -0.15271 -1.86410 D40 1.42859 -0.00284 -0.07285 -0.05182 -0.11263 1.31596 D41 1.18913 0.00092 -0.00041 -0.01921 0.00004 1.18917 D42 -1.81179 -0.00095 -0.03913 -0.05777 -0.07410 -1.88590 D43 -1.72907 0.00654 0.04873 0.08925 0.13859 -1.59048 D44 1.25763 0.00977 0.11501 0.13137 0.22817 1.48580 Item Value Threshold Converged? Maximum Force 0.015846 0.000450 NO RMS Force 0.006559 0.000300 NO Maximum Displacement 0.399002 0.001800 NO RMS Displacement 0.096972 0.001200 NO Predicted change in Energy=-4.678496D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.984950 2.213106 -0.104431 2 1 0 -2.467242 2.693079 0.725437 3 6 0 -2.148461 0.860008 -0.246082 4 1 0 -2.687966 0.295051 0.503168 5 1 0 -1.809404 0.261574 -1.048249 6 6 0 -1.211924 2.926614 -1.009252 7 1 0 -0.783445 2.412071 -1.835853 8 1 0 -1.036488 3.982197 -0.833827 9 6 0 0.777706 1.078365 -0.734886 10 1 0 1.268102 0.640656 -1.582774 11 6 0 0.947070 2.427855 -0.526041 12 1 0 1.523789 3.024764 -1.216027 13 1 0 0.574947 2.961060 0.307648 14 6 0 -0.016994 0.324318 0.112904 15 1 0 -0.459777 0.782511 0.972252 16 1 0 -0.214288 -0.709401 -0.162209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073154 0.000000 3 C 1.370283 2.098957 0.000000 4 H 2.131276 2.418400 1.082413 0.000000 5 H 2.174876 3.080735 1.056672 1.783224 0.000000 6 C 1.387575 2.153952 2.393824 3.375091 2.731473 7 H 2.116843 3.078042 2.607593 3.685104 2.509491 8 H 2.135716 2.477940 3.366005 4.255581 3.806101 9 C 3.052438 3.907625 2.974738 3.762611 2.731023 10 H 3.903901 4.846965 3.675291 4.485651 3.146500 11 C 2.969952 3.646103 3.481212 4.338387 3.544520 12 H 3.769043 4.450576 4.371772 5.305266 4.332845 13 H 2.698577 3.082414 3.483962 4.218107 3.848482 14 C 2.736348 3.462649 2.226879 2.699491 2.136575 15 H 2.352020 2.782283 2.083746 2.328622 2.485014 16 H 3.417547 4.176193 2.492209 2.751497 2.066944 6 7 8 9 10 6 C 0.000000 7 H 1.063775 0.000000 8 H 1.084345 1.879729 0.000000 9 C 2.729456 2.329827 3.425394 0.000000 10 H 3.421266 2.722279 4.127705 1.072842 0.000000 11 C 2.267931 2.170378 2.538743 1.376017 2.100911 12 H 2.745272 2.466356 2.760032 2.139300 2.425665 13 H 2.219982 2.596385 2.223154 2.161603 3.072203 14 C 3.075555 2.956994 3.913533 1.385238 2.151015 15 H 3.014841 3.262772 3.719208 2.129135 3.087693 16 H 3.864372 3.587285 4.810216 2.123234 2.457263 11 12 13 14 15 11 C 0.000000 12 H 1.079346 0.000000 13 H 1.057270 1.796091 0.000000 14 C 2.400528 3.381195 2.709377 0.000000 15 H 2.632728 3.708207 2.501685 1.069802 0.000000 16 H 3.365041 4.251522 3.783641 1.087745 1.890256 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 -1.402194 -0.554800 -0.233630 2 1 0 -1.998597 -0.858862 -1.072386 3 6 0 -1.559545 0.723041 0.235450 4 1 0 -2.213570 1.415472 -0.278756 5 1 0 -1.110418 1.141908 1.095328 6 6 0 -0.491887 -1.415727 0.362618 7 1 0 0.050393 -1.079803 1.213914 8 1 0 -0.331659 -2.395820 -0.072754 9 6 0 1.409445 0.538232 0.232570 10 1 0 2.017127 0.797495 1.077848 11 6 0 1.562345 -0.720779 -0.301225 12 1 0 2.244572 -1.429302 0.143240 13 1 0 1.074927 -1.070640 -1.171765 14 6 0 0.485848 1.424836 -0.296376 15 1 0 -0.076254 1.150431 -1.164258 16 1 0 0.319410 2.360303 0.233142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9019165 3.4524012 2.2717791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3562433899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.016061 0.005330 -0.008962 Ang= -2.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724234. 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) = -231.552677415 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009932666 0.009827752 -0.034886835 2 1 0.005790918 0.002935303 0.002489547 3 6 0.006961268 -0.014245881 0.014604339 4 1 0.001677453 0.004000856 -0.002510801 5 1 -0.017374432 0.008138053 -0.022941675 6 6 0.008601373 0.007090575 0.022321820 7 1 -0.020212053 0.014279378 -0.016745851 8 1 -0.007521412 -0.005815934 -0.015204660 9 6 0.010172901 -0.002285129 0.031906021 10 1 -0.005476907 -0.003421143 -0.002702299 11 6 -0.013585405 0.007998646 -0.013265232 12 1 -0.001530826 -0.002878625 0.001502909 13 1 0.014386118 -0.005538199 0.019766319 14 6 -0.006228287 -0.007623776 -0.016958204 15 1 0.025198303 -0.017966617 0.013693183 16 1 0.009073654 0.005504740 0.018931418 ------------------------------------------------------------------- Cartesian Forces: Max 0.034886835 RMS 0.013635200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018403539 RMS 0.005688793 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.31D-02 DEPred=-4.68D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 1.4270D+00 3.4596D+00 Trust test= 1.14D+00 RLast= 1.15D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01345 0.01688 0.01843 0.02017 0.02707 Eigenvalues --- 0.02811 0.03044 0.03296 0.03506 0.03594 Eigenvalues --- 0.03894 0.04434 0.06144 0.06590 0.07102 Eigenvalues --- 0.07984 0.08255 0.10449 0.12258 0.13144 Eigenvalues --- 0.14531 0.15688 0.15994 0.16002 0.16153 Eigenvalues --- 0.18654 0.32410 0.32726 0.33724 0.35151 Eigenvalues --- 0.35496 0.36516 0.36536 0.36793 0.36971 Eigenvalues --- 0.38733 0.41798 0.44901 0.45515 0.58030 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.75710103D-02 EMin= 1.34485682D-02 Quartic linear search produced a step of 0.86905. Iteration 1 RMS(Cart)= 0.08421146 RMS(Int)= 0.04486418 Iteration 2 RMS(Cart)= 0.03633066 RMS(Int)= 0.01104786 Iteration 3 RMS(Cart)= 0.00092281 RMS(Int)= 0.01101011 Iteration 4 RMS(Cart)= 0.00001833 RMS(Int)= 0.01101010 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.01101010 Iteration 1 RMS(Cart)= 0.00376835 RMS(Int)= 0.00349682 Iteration 2 RMS(Cart)= 0.00174635 RMS(Int)= 0.00390699 Iteration 3 RMS(Cart)= 0.00080991 RMS(Int)= 0.00432895 Iteration 4 RMS(Cart)= 0.00037631 RMS(Int)= 0.00456093 Iteration 5 RMS(Cart)= 0.00017534 RMS(Int)= 0.00467544 Iteration 6 RMS(Cart)= 0.00008202 RMS(Int)= 0.00473019 Iteration 7 RMS(Cart)= 0.00003856 RMS(Int)= 0.00475608 Iteration 8 RMS(Cart)= 0.00001824 RMS(Int)= 0.00476828 Iteration 9 RMS(Cart)= 0.00000870 RMS(Int)= 0.00477403 Iteration 10 RMS(Cart)= 0.00000419 RMS(Int)= 0.00477674 Iteration 11 RMS(Cart)= 0.00000204 RMS(Int)= 0.00477803 Iteration 12 RMS(Cart)= 0.00000100 RMS(Int)= 0.00477864 Iteration 13 RMS(Cart)= 0.00000050 RMS(Int)= 0.00477893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02797 0.00064 -0.00645 0.00851 0.00205 2.03002 R2 2.58946 0.00645 -0.01081 0.03149 0.01008 2.59954 R3 2.62214 -0.01193 0.00527 -0.00888 -0.00340 2.61874 R4 4.44467 0.01840 0.23518 0.16700 0.43268 4.87735 R5 2.04546 -0.00466 0.00243 -0.01255 -0.01012 2.03535 R6 1.99682 0.00255 -0.00499 0.00981 0.00522 2.00204 R7 4.20819 0.00322 0.00000 0.00000 0.00000 4.20819 R8 3.90596 0.01412 0.28082 0.15200 0.46824 4.37420 R9 2.01024 -0.00659 0.02921 -0.02050 0.01471 2.02496 R10 2.04912 -0.00998 0.03892 -0.02114 0.02028 2.06940 R11 4.28577 -0.00009 0.00000 0.00000 0.00000 4.28577 R12 4.40273 0.01588 0.21576 0.16120 0.40071 4.80345 R13 4.20115 0.01051 0.28311 0.13652 0.44484 4.64599 R14 2.02738 0.00103 -0.00784 0.00942 0.00158 2.02896 R15 2.60030 0.00167 -0.01082 0.01471 -0.00108 2.59921 R16 2.61772 -0.00913 0.01172 -0.00536 0.00613 2.62385 R17 2.03967 -0.00337 0.00098 -0.00875 -0.00777 2.03190 R18 1.99795 0.00283 -0.00696 0.01345 0.00665 2.00460 R19 2.02163 -0.01094 0.04095 -0.02843 0.02037 2.04200 R20 2.05554 -0.01090 0.04290 -0.02692 0.02283 2.07837 A1 2.05777 0.00042 -0.01981 0.02008 0.00371 2.06149 A2 2.12310 -0.00717 0.04864 -0.05561 -0.00521 2.11789 A3 1.78183 -0.00441 -0.13481 -0.03313 -0.16079 1.62105 A4 2.10230 0.00674 -0.02832 0.03534 -0.00170 2.10060 A5 1.07479 0.00061 0.02972 -0.00200 0.02703 1.10183 A6 1.82349 0.00478 0.05355 0.02558 0.07640 1.89990 A7 2.09823 -0.00086 0.08133 -0.03510 0.05000 2.14822 A8 2.21358 -0.00194 -0.12585 0.04317 -0.09177 2.12181 A9 1.97123 0.00276 0.04441 -0.00965 0.03584 2.00707 A10 1.76017 -0.01226 -0.18206 -0.07279 -0.26162 1.49856 A11 2.07416 -0.00369 0.10760 -0.04387 0.06276 2.13693 A12 2.07740 0.00645 -0.07019 0.05979 -0.00678 2.07062 A13 2.13106 -0.00266 -0.03270 -0.01378 -0.05897 2.07209 A14 1.75137 -0.00623 -0.17598 -0.04574 -0.21007 1.54130 A15 1.32142 0.00381 0.00020 -0.00449 0.00171 1.32314 A16 1.73795 -0.00497 -0.12453 -0.03084 -0.15028 1.58767 A17 1.15139 -0.00041 0.02116 -0.01366 0.00423 1.15562 A18 1.78893 0.00568 0.05465 0.03020 0.08647 1.87540 A19 2.05309 0.00122 -0.01864 0.02038 0.00249 2.05558 A20 2.12215 -0.00692 0.04127 -0.05129 -0.00805 2.11410 A21 2.10781 0.00565 -0.02248 0.03033 0.00175 2.10956 A22 2.10727 -0.00117 0.06629 -0.03218 0.03622 2.14349 A23 2.17847 -0.00024 -0.10694 0.04255 -0.07149 2.10698 A24 1.99680 0.00130 0.04009 -0.01317 0.02711 2.02391 A25 1.65278 -0.00957 -0.15750 -0.05149 -0.21284 1.43995 A26 2.08970 -0.00428 0.11098 -0.04728 0.06320 2.15290 A27 2.05621 0.00706 -0.07634 0.06578 -0.00220 2.05401 A28 2.13544 -0.00261 -0.02840 -0.01388 -0.06111 2.07433 A29 1.73268 -0.00564 -0.19066 -0.04993 -0.22705 1.50563 A30 1.37144 0.00547 0.00338 -0.00073 0.00871 1.38016 D1 -0.07732 0.00236 -0.05397 0.08915 0.02742 -0.04990 D2 3.04438 -0.00073 -0.07851 -0.01734 -0.07700 2.96739 D3 3.05886 -0.00023 -0.09144 0.04796 -0.05208 3.00678 D4 -0.10262 -0.00332 -0.11598 -0.05852 -0.15650 -0.25912 D5 1.47645 -0.00309 -0.19764 0.03534 -0.16392 1.31253 D6 -1.68504 -0.00618 -0.22218 -0.07115 -0.26834 -1.95337 D7 -3.10280 -0.00033 0.03160 0.01018 0.03960 -3.06320 D8 0.07412 -0.00339 -0.03601 -0.05614 -0.08735 -0.01323 D9 0.04441 0.00233 0.06901 0.05269 0.12168 0.16609 D10 -3.06186 -0.00073 0.00139 -0.01364 -0.00526 -3.06712 D11 1.18356 0.00566 0.13606 0.06436 0.19206 1.37562 D12 -1.92271 0.00260 0.06844 -0.00196 0.06511 -1.85760 D13 3.13115 0.00273 0.04455 -0.00392 0.03431 -3.11772 D14 1.11783 0.00008 -0.00031 -0.04327 -0.05075 1.06707 D15 -0.92585 -0.00532 0.06177 -0.07126 -0.01752 -0.94337 D16 1.84733 0.00104 0.18276 0.03041 0.16624 2.01357 D17 -1.31292 -0.00189 0.15954 -0.06981 0.07003 -1.24289 D18 -0.85085 -0.00022 -0.06991 0.02091 -0.03485 -0.88570 D19 -1.19553 0.00060 0.00831 -0.01176 -0.02045 -1.21598 D20 1.90960 0.00395 0.07564 0.05823 0.10771 2.01730 D21 1.51478 -0.00563 -0.07486 -0.00982 -0.08001 1.43477 D22 -1.59028 -0.00877 -0.15366 -0.07784 -0.20470 -1.79498 D23 -3.04698 -0.00304 -0.06119 -0.01001 -0.06935 -3.11633 D24 -1.02083 0.00037 -0.03146 0.02549 0.00112 -1.01971 D25 1.04480 0.00436 -0.08038 0.04686 -0.02786 1.01693 D26 0.97578 -0.00125 0.02335 -0.03684 -0.02591 0.94987 D27 -1.50387 0.00407 0.17310 -0.01974 0.15593 -1.34794 D28 1.67848 0.00766 0.20996 0.06907 0.26322 1.94170 D29 0.03912 -0.00278 0.04071 -0.07405 -0.02919 0.00992 D30 -3.06172 0.00082 0.07757 0.01476 0.07809 -2.98363 D31 -3.08497 -0.00027 0.07928 -0.03590 0.04759 -3.03737 D32 0.09738 0.00333 0.11614 0.05291 0.15488 0.25226 D33 -1.27116 -0.00552 -0.13898 -0.05834 -0.18697 -1.45812 D34 1.80690 -0.00277 -0.07389 0.02106 -0.05558 1.75132 D35 3.09817 -0.00026 -0.04178 -0.01827 -0.05602 3.04215 D36 -0.10696 0.00249 0.02330 0.06113 0.07537 -0.03159 D37 -0.06163 -0.00278 -0.08096 -0.05718 -0.13529 -0.19692 D38 3.01643 -0.00003 -0.01587 0.02222 -0.00390 3.01253 D39 -1.86410 -0.00220 -0.13271 -0.03133 -0.13291 -1.99701 D40 1.31596 0.00125 -0.09788 0.05300 -0.03305 1.28291 D41 1.18917 -0.00089 0.00004 0.02294 0.04007 1.22924 D42 -1.88590 -0.00413 -0.06440 -0.06310 -0.09505 -1.98095 D43 -1.59048 0.00733 0.12044 0.02190 0.13975 -1.45073 D44 1.48580 0.01010 0.19829 0.10233 0.26977 1.75557 Item Value Threshold Converged? Maximum Force 0.017330 0.000450 NO RMS Force 0.005730 0.000300 NO Maximum Displacement 0.387704 0.001800 NO RMS Displacement 0.110687 0.001200 NO Predicted change in Energy=-3.466679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950644 2.213286 -0.159438 2 1 0 -2.339196 2.676815 0.728346 3 6 0 -2.110815 0.854762 -0.304614 4 1 0 -2.565630 0.232644 0.447829 5 1 0 -1.892235 0.364983 -1.218254 6 6 0 -1.217755 2.935227 -1.087906 7 1 0 -0.882061 2.509178 -2.012046 8 1 0 -1.048329 4.002054 -0.907991 9 6 0 0.737385 1.076036 -0.676147 10 1 0 1.124311 0.640465 -1.578007 11 6 0 0.910771 2.427972 -0.491602 12 1 0 1.404458 3.055732 -1.211550 13 1 0 0.677519 2.882306 0.438153 14 6 0 -0.012272 0.325148 0.219430 15 1 0 -0.343336 0.699729 1.177416 16 1 0 -0.221494 -0.722508 -0.041841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 C 1.375616 2.106903 0.000000 4 H 2.161000 2.470614 1.077060 0.000000 5 H 2.130898 3.055093 1.059433 1.801890 0.000000 6 C 1.385777 2.150158 2.395713 3.388097 2.660464 7 H 2.159069 3.108230 2.676239 3.750733 2.499626 8 H 2.138737 2.469858 3.376151 4.283562 3.746562 9 C 2.964090 3.741717 2.880841 3.589505 2.777477 10 H 3.733826 4.632696 3.483317 4.229184 3.050387 11 C 2.888619 3.480299 3.411735 4.217507 3.555389 12 H 3.615711 4.233405 4.245462 5.146354 4.255391 13 H 2.777039 3.037599 3.526676 4.187937 3.960332 14 C 2.732378 3.347224 2.226880 2.565222 2.367020 15 H 2.580983 2.844993 2.311802 2.385174 2.872347 16 H 3.409205 4.078388 2.475149 2.578191 2.314727 6 7 8 9 10 6 C 0.000000 7 H 1.071561 0.000000 8 H 1.095078 1.864205 0.000000 9 C 2.729232 2.541874 3.435710 0.000000 10 H 3.315329 2.775969 4.058272 1.073679 0.000000 11 C 2.267931 2.352146 2.547389 1.375445 2.102631 12 H 2.627891 2.483482 2.646476 2.156579 2.458920 13 H 2.433870 2.928308 2.458555 2.123172 3.048012 14 C 3.158295 3.241296 3.982980 1.388480 2.149890 15 H 3.300567 3.706345 3.968789 2.178363 3.122477 16 H 3.932660 3.842116 4.873948 2.134610 2.455340 11 12 13 14 15 11 C 0.000000 12 H 1.075236 0.000000 13 H 1.060788 1.811087 0.000000 14 C 2.404047 3.392773 2.657575 0.000000 15 H 2.710208 3.783211 2.520376 1.080580 0.000000 16 H 3.377845 4.276334 3.746105 1.099828 1.877283 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 -1.373248 -0.481483 -0.289673 2 1 0 -1.848258 -0.671144 -1.234335 3 6 0 -1.489110 0.777234 0.253031 4 1 0 -1.993541 1.588099 -0.245070 5 1 0 -1.180523 0.984033 1.245203 6 6 0 -0.578793 -1.437698 0.322595 7 1 0 -0.154107 -1.294568 1.295939 8 1 0 -0.450091 -2.407034 -0.170374 9 6 0 1.374855 0.467744 0.287151 10 1 0 1.848837 0.626574 1.237361 11 6 0 1.500594 -0.773288 -0.292400 12 1 0 2.040773 -1.580076 0.169587 13 1 0 1.176797 -0.941553 -1.288449 14 6 0 0.567232 1.442159 -0.283932 15 1 0 0.145377 1.358076 -1.275205 16 1 0 0.405558 2.369589 0.284712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6886594 3.5739008 2.3224764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9224056606 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999360 -0.021613 0.015968 0.023602 Ang= -4.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724377. 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) = -231.590668444 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0022 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 -0.011424501 0.003871615 -0.025776356 2 1 0.005926497 0.003375935 0.000695155 3 6 0.027618911 -0.009790046 0.012122847 4 1 -0.006007098 0.005770685 -0.002988717 5 1 -0.009770586 0.000327403 -0.012411659 6 6 0.018123889 0.015669361 0.025476483 7 1 -0.015647595 0.006381061 -0.003877805 8 1 -0.007821199 -0.012554164 -0.011987086 9 6 0.012237769 0.001086068 0.024794423 10 1 -0.005891320 -0.003917728 -0.001218846 11 6 -0.024695377 0.002759555 -0.009892964 12 1 0.004238173 -0.003979470 0.002136868 13 1 0.007374206 0.001337070 0.009913449 14 6 -0.025226567 -0.014515353 -0.021323598 15 1 0.019597651 -0.008818588 -0.001971883 16 1 0.011367147 0.012996596 0.016309690 ------------------------------------------------------------------- Cartesian Forces: Max 0.027618911 RMS 0.013017327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017748325 RMS 0.005157713 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.80D-02 DEPred=-3.47D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.30D+00 DXNew= 2.4000D+00 3.8995D+00 Trust test= 1.10D+00 RLast= 1.30D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01326 0.01402 0.01867 0.02135 0.02747 Eigenvalues --- 0.02936 0.03160 0.03340 0.03558 0.03914 Eigenvalues --- 0.03972 0.04474 0.06713 0.07117 0.07641 Eigenvalues --- 0.08027 0.08517 0.11642 0.12428 0.13360 Eigenvalues --- 0.14808 0.15658 0.15878 0.15935 0.15953 Eigenvalues --- 0.17883 0.32592 0.33266 0.33825 0.35356 Eigenvalues --- 0.35905 0.36518 0.36554 0.36880 0.36971 Eigenvalues --- 0.38964 0.41567 0.44910 0.45528 0.56278 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39582192D-02 EMin= 1.32629869D-02 Quartic linear search produced a step of 0.60186. Iteration 1 RMS(Cart)= 0.05665928 RMS(Int)= 0.02811604 Iteration 2 RMS(Cart)= 0.02277643 RMS(Int)= 0.00438403 Iteration 3 RMS(Cart)= 0.00018884 RMS(Int)= 0.00438102 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00438102 Iteration 1 RMS(Cart)= 0.00112891 RMS(Int)= 0.00100202 Iteration 2 RMS(Cart)= 0.00051139 RMS(Int)= 0.00111925 Iteration 3 RMS(Cart)= 0.00023221 RMS(Int)= 0.00123707 Iteration 4 RMS(Cart)= 0.00010577 RMS(Int)= 0.00130043 Iteration 5 RMS(Cart)= 0.00004838 RMS(Int)= 0.00133107 Iteration 6 RMS(Cart)= 0.00002225 RMS(Int)= 0.00134545 Iteration 7 RMS(Cart)= 0.00001030 RMS(Int)= 0.00135213 Iteration 8 RMS(Cart)= 0.00000481 RMS(Int)= 0.00135523 Iteration 9 RMS(Cart)= 0.00000227 RMS(Int)= 0.00135667 Iteration 10 RMS(Cart)= 0.00000108 RMS(Int)= 0.00135733 Iteration 11 RMS(Cart)= 0.00000052 RMS(Int)= 0.00135765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00011 0.00124 -0.00037 0.00086 2.03088 R2 2.59954 0.00234 0.00607 0.00420 0.00965 2.60919 R3 2.61874 -0.01416 -0.00205 -0.01400 -0.01605 2.60269 R4 4.87735 0.00904 0.26041 0.08911 0.35656 5.23391 R5 2.03535 -0.00288 -0.00609 -0.00027 -0.00636 2.02899 R6 2.00204 0.00454 0.00314 0.01882 0.02197 2.02401 R7 4.20819 -0.00560 0.00000 0.00000 0.00000 4.20819 R8 4.37420 0.00499 0.28182 0.09633 0.39028 4.76448 R9 2.02496 -0.00581 0.00885 -0.00495 0.00325 2.02821 R10 2.06940 -0.01548 0.01221 -0.03367 -0.02248 2.04691 R11 4.28577 -0.00520 0.00000 0.00000 0.00000 4.28577 R12 4.80345 0.00902 0.24117 0.09053 0.33719 5.14064 R13 4.64599 0.00288 0.26773 0.06352 0.33908 4.98507 R14 2.02896 0.00049 0.00095 0.00087 0.00182 2.03078 R15 2.59921 -0.00137 -0.00065 -0.00230 -0.00307 2.59615 R16 2.62385 -0.01195 0.00369 -0.01386 -0.01019 2.61366 R17 2.03190 -0.00181 -0.00467 0.00089 -0.00378 2.02812 R18 2.00460 0.00453 0.00400 0.01524 0.01887 2.02347 R19 2.04200 -0.01214 0.01226 -0.01511 -0.00296 2.03904 R20 2.07837 -0.01775 0.01374 -0.04282 -0.03002 2.04836 A1 2.06149 0.00173 0.00224 0.00002 0.00192 2.06341 A2 2.11789 -0.00774 -0.00314 -0.02518 -0.02947 2.08841 A3 1.62105 0.00036 -0.09677 0.00574 -0.08932 1.53172 A4 2.10060 0.00577 -0.00103 0.02137 0.01602 2.11662 A5 1.10183 -0.00333 0.01627 -0.01463 0.00358 1.10540 A6 1.89990 0.00284 0.04598 -0.02579 0.01779 1.91769 A7 2.14822 -0.00537 0.03009 -0.04687 -0.02113 2.12709 A8 2.12181 0.00310 -0.05523 0.04346 -0.01890 2.10291 A9 2.00707 0.00169 0.02157 -0.00988 0.00608 2.01314 A10 1.49856 -0.00647 -0.15746 -0.00282 -0.15817 1.34038 A11 2.13693 -0.00627 0.03778 -0.03197 0.00161 2.13854 A12 2.07062 0.00798 -0.00408 0.03142 0.02472 2.09534 A13 2.07209 -0.00200 -0.03549 -0.00658 -0.05033 2.02176 A14 1.54130 -0.00149 -0.12643 -0.00844 -0.13239 1.40891 A15 1.32314 0.00081 0.00103 -0.02438 -0.02135 1.30179 A16 1.58767 -0.00028 -0.09045 0.00466 -0.08441 1.50326 A17 1.15562 -0.00303 0.00255 -0.01981 -0.01537 1.14025 A18 1.87540 0.00332 0.05204 -0.02220 0.02898 1.90438 A19 2.05558 0.00239 0.00150 0.00722 0.00652 2.06210 A20 2.11410 -0.00756 -0.00484 -0.02399 -0.02869 2.08541 A21 2.10956 0.00495 0.00105 0.01240 0.00979 2.11935 A22 2.14349 -0.00442 0.02180 -0.03695 -0.01804 2.12545 A23 2.10698 0.00352 -0.04303 0.03753 -0.01210 2.09488 A24 2.02391 0.00032 0.01632 -0.01231 0.00066 2.02457 A25 1.43995 -0.00449 -0.12810 0.00590 -0.12222 1.31773 A26 2.15290 -0.00670 0.03804 -0.03756 -0.00314 2.14976 A27 2.05401 0.00848 -0.00132 0.03652 0.03162 2.08564 A28 2.07433 -0.00206 -0.03678 -0.00554 -0.05395 2.02038 A29 1.50563 -0.00061 -0.13665 -0.00994 -0.14435 1.36128 A30 1.38016 0.00153 0.00524 -0.02999 -0.02343 1.35672 D1 -0.04990 0.00524 0.01650 0.12269 0.13766 0.08776 D2 2.96739 -0.00041 -0.04634 -0.01318 -0.05226 2.91512 D3 3.00678 0.00167 -0.03135 0.07155 0.03829 3.04507 D4 -0.25912 -0.00397 -0.09419 -0.06432 -0.15163 -0.41075 D5 1.31253 0.00244 -0.09866 0.12056 0.02118 1.33371 D6 -1.95337 -0.00321 -0.16150 -0.01530 -0.16874 -2.12211 D7 -3.06320 0.00010 0.02383 0.02014 0.04584 -3.01736 D8 -0.01323 -0.00365 -0.05257 -0.07197 -0.12309 -0.13632 D9 0.16609 0.00329 0.07324 0.07162 0.14502 0.31111 D10 -3.06712 -0.00046 -0.00317 -0.02049 -0.02391 -3.09103 D11 1.37562 0.00164 0.11559 0.04479 0.16070 1.53632 D12 -1.85760 -0.00211 0.03919 -0.04732 -0.00823 -1.86582 D13 -3.11772 0.00033 0.02065 -0.02107 -0.00325 -3.12097 D14 1.06707 -0.00224 -0.03055 -0.02136 -0.05713 1.00994 D15 -0.94337 -0.00716 -0.01054 -0.05377 -0.06881 -1.01217 D16 2.01357 0.00178 0.10005 0.00768 0.09811 2.11169 D17 -1.24289 -0.00393 0.04215 -0.12077 -0.08169 -1.32459 D18 -0.88570 0.00197 -0.02098 0.03493 0.02370 -0.86199 D19 -1.21598 0.00187 -0.01231 -0.03741 -0.05202 -1.26800 D20 2.01730 0.00512 0.06483 0.05287 0.10664 2.12394 D21 1.43477 -0.00246 -0.04815 0.05243 0.00655 1.44132 D22 -1.79498 -0.00632 -0.12320 -0.03767 -0.14901 -1.94400 D23 -3.11633 -0.00106 -0.04174 0.00590 -0.03648 3.13038 D24 -1.01971 0.00246 0.00067 0.01632 0.02176 -0.99796 D25 1.01693 0.00640 -0.01677 0.03483 0.02059 1.03753 D26 0.94987 -0.00244 -0.01559 -0.03138 -0.05609 0.89378 D27 -1.34794 -0.00095 0.09385 -0.08665 0.00845 -1.33949 D28 1.94170 0.00379 0.15842 0.01224 0.16593 2.10763 D29 0.00992 -0.00458 -0.01757 -0.09740 -0.11488 -0.10496 D30 -2.98363 0.00017 0.04700 0.00149 0.04260 -2.94103 D31 -3.03737 -0.00151 0.02864 -0.04399 -0.01498 -3.05236 D32 0.25226 0.00324 0.09322 0.05489 0.14250 0.39476 D33 -1.45812 -0.00229 -0.11253 -0.04291 -0.15614 -1.61427 D34 1.75132 0.00254 -0.03345 0.07188 0.03619 1.78751 D35 3.04215 -0.00081 -0.03372 -0.02269 -0.05817 2.98398 D36 -0.03159 0.00403 0.04536 0.09209 0.13416 0.10257 D37 -0.19692 -0.00341 -0.08142 -0.07612 -0.15743 -0.35435 D38 3.01253 0.00142 -0.00235 0.03867 0.03490 3.04743 D39 -1.99701 -0.00250 -0.07999 -0.01423 -0.08854 -2.08554 D40 1.28291 0.00234 -0.01989 0.08055 0.06162 1.34453 D41 1.22924 -0.00178 0.02412 0.04587 0.07082 1.30006 D42 -1.98095 -0.00629 -0.05721 -0.06866 -0.11183 -2.09279 D43 -1.45073 0.00280 0.08411 -0.06048 0.02078 -1.42995 D44 1.75557 0.00762 0.16236 0.05037 0.19750 1.95307 Item Value Threshold Converged? Maximum Force 0.017699 0.000450 NO RMS Force 0.005099 0.000300 NO Maximum Displacement 0.238127 0.001800 NO RMS Displacement 0.072091 0.001200 NO Predicted change in Energy=-1.631257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941246 2.212332 -0.208440 2 1 0 -2.259137 2.659598 0.715614 3 6 0 -2.074778 0.845633 -0.352302 4 1 0 -2.554945 0.241214 0.393982 5 1 0 -1.968689 0.387583 -1.314644 6 6 0 -1.225788 2.960382 -1.116984 7 1 0 -0.981621 2.598569 -2.097496 8 1 0 -1.094132 4.024000 -0.959930 9 6 0 0.725573 1.072227 -0.629217 10 1 0 1.028615 0.639988 -1.565267 11 6 0 0.878739 2.427102 -0.461171 12 1 0 1.373851 3.035141 -1.193964 13 1 0 0.763366 2.863012 0.510028 14 6 0 -0.003434 0.312138 0.267305 15 1 0 -0.217325 0.632003 1.275377 16 1 0 -0.178374 -0.737095 0.058888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074698 0.000000 3 C 1.380722 2.113031 0.000000 4 H 2.150545 2.457545 1.073695 0.000000 5 H 2.134045 3.060777 1.071058 1.812325 0.000000 6 C 1.377285 2.125252 2.403682 3.382832 2.685194 7 H 2.153739 3.090203 2.704344 3.773583 2.544724 8 H 2.136465 2.454848 3.381256 4.275104 3.756887 9 C 2.930668 3.638242 2.823117 3.535437 2.863144 10 H 3.623993 4.482249 3.338356 4.103606 3.018336 11 C 2.839422 3.359336 3.352038 4.159276 3.604983 12 H 3.555016 4.121422 4.170777 5.075730 4.265759 13 H 2.873066 3.036308 3.587268 4.230660 4.113551 14 C 2.755392 3.286296 2.226880 2.555639 2.523981 15 H 2.769667 2.931462 2.478933 2.528644 3.136116 16 H 3.446492 4.037126 2.504087 2.591808 2.521254 6 7 8 9 10 6 C 0.000000 7 H 1.073280 0.000000 8 H 1.083181 1.827174 0.000000 9 C 2.758778 2.720308 3.483340 0.000000 10 H 3.266117 2.856634 4.040300 1.074642 0.000000 11 C 2.267931 2.483526 2.586709 1.373822 2.106007 12 H 2.601852 2.560315 2.668998 2.142950 2.448226 13 H 2.571650 3.148666 2.637986 2.122786 3.052711 14 C 3.228560 3.431749 4.058774 1.383089 2.128598 15 H 3.487368 3.978417 4.155843 2.170329 3.101885 16 H 4.018842 4.052389 4.954254 2.136412 2.447665 11 12 13 14 15 11 C 0.000000 12 H 1.073235 0.000000 13 H 1.070774 1.818216 0.000000 14 C 2.404574 3.383336 2.674669 0.000000 15 H 2.727514 3.795333 2.554391 1.079014 0.000000 16 H 3.376402 4.267178 3.748489 1.083943 1.831882 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 -1.403041 -0.288458 -0.319015 2 1 0 -1.780695 -0.372293 -1.321674 3 6 0 -1.336390 0.967445 0.250775 4 1 0 -1.721788 1.837120 -0.247175 5 1 0 -1.166789 1.078725 1.302449 6 6 0 -0.806131 -1.376866 0.277624 7 1 0 -0.513983 -1.380828 1.310370 8 1 0 -0.830464 -2.343868 -0.209814 9 6 0 1.400487 0.278409 0.319506 10 1 0 1.761237 0.346413 1.329501 11 6 0 1.355036 -0.961485 -0.270395 12 1 0 1.754721 -1.832374 0.212965 13 1 0 1.179495 -1.047898 -1.323142 14 6 0 0.791902 1.376201 -0.261365 15 1 0 0.535876 1.424035 -1.308473 16 1 0 0.771207 2.319493 0.272212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5823464 3.6176708 2.3291153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5382334864 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997278 -0.009692 0.015640 0.071405 Ang= -8.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724423. 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) = -231.608058944 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0022 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 -0.007892402 0.001225814 -0.012537822 2 1 0.002848177 0.001620605 0.000263317 3 6 0.023769047 -0.006304285 0.008346896 4 1 -0.005372537 0.003006918 -0.001396289 5 1 -0.001846497 0.000717907 -0.001470876 6 6 0.016510187 0.009607202 0.014029357 7 1 -0.007529252 0.000469985 0.000503701 8 1 -0.004639206 -0.005731649 -0.004077568 9 6 0.008808943 0.001366188 0.011283036 10 1 -0.003132514 -0.001921326 -0.000367697 11 6 -0.016641330 0.002275643 -0.005763090 12 1 0.003946183 -0.001897537 0.001276337 13 1 0.000538964 0.001137108 0.000690453 14 6 -0.026341345 -0.009391130 -0.012488006 15 1 0.008733660 -0.000936048 -0.004707224 16 1 0.008239924 0.004754605 0.006415474 ------------------------------------------------------------------- Cartesian Forces: Max 0.026341345 RMS 0.008378514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008086410 RMS 0.002842045 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.74D-02 DEPred=-1.63D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 4.0363D+00 3.0423D+00 Trust test= 1.07D+00 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01328 0.01414 0.01920 0.02193 0.02786 Eigenvalues --- 0.02920 0.03164 0.03378 0.03594 0.04003 Eigenvalues --- 0.04164 0.04475 0.06686 0.07239 0.07544 Eigenvalues --- 0.08339 0.08763 0.11694 0.12442 0.13162 Eigenvalues --- 0.14623 0.15289 0.15350 0.15581 0.15711 Eigenvalues --- 0.16507 0.32355 0.33156 0.33753 0.34660 Eigenvalues --- 0.35444 0.36518 0.36560 0.36911 0.36971 Eigenvalues --- 0.38795 0.41678 0.44968 0.45533 0.53541 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.15006862D-03 EMin= 1.32814419D-02 Quartic linear search produced a step of 0.44052. Iteration 1 RMS(Cart)= 0.03518807 RMS(Int)= 0.00221987 Iteration 2 RMS(Cart)= 0.00136776 RMS(Int)= 0.00182978 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00182978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00182978 Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00002070 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00002313 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00002576 Iteration 4 RMS(Cart)= 0.00000240 RMS(Int)= 0.00002729 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00002809 Iteration 6 RMS(Cart)= 0.00000059 RMS(Int)= 0.00002850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 0.00006 0.00038 0.00080 0.00118 2.03206 R2 2.60919 0.00011 0.00425 0.00031 0.00438 2.61357 R3 2.60269 -0.00601 -0.00707 -0.00047 -0.00761 2.59508 R4 5.23391 0.00187 0.15707 0.02302 0.18000 5.41392 R5 2.02899 -0.00026 -0.00280 0.00399 0.00119 2.03018 R6 2.02401 0.00098 0.00968 -0.00086 0.00908 2.03309 R7 4.20819 -0.00809 0.00000 0.00000 0.00000 4.20820 R8 4.76448 -0.00090 0.17192 0.01478 0.18653 4.95101 R9 2.02821 -0.00174 0.00143 -0.00087 0.00021 2.02841 R10 2.04691 -0.00702 -0.00990 -0.00911 -0.01888 2.02804 R11 4.28577 -0.00546 0.00000 0.00000 0.00000 4.28577 R12 5.14064 0.00287 0.14854 0.02562 0.17440 5.31504 R13 4.98507 -0.00168 0.14937 -0.01756 0.13138 5.11645 R14 2.03078 0.00021 0.00080 0.00058 0.00139 2.03217 R15 2.59615 -0.00063 -0.00135 0.00175 0.00034 2.59648 R16 2.61366 -0.00370 -0.00449 0.00284 -0.00158 2.61208 R17 2.02812 -0.00013 -0.00167 0.00283 0.00116 2.02928 R18 2.02347 0.00129 0.00831 -0.00080 0.00763 2.03110 R19 2.03904 -0.00533 -0.00130 -0.00519 -0.00655 2.03250 R20 2.04836 -0.00794 -0.01322 -0.01096 -0.02403 2.02433 A1 2.06341 0.00044 0.00085 -0.00926 -0.00927 2.05415 A2 2.08841 -0.00411 -0.01298 -0.00903 -0.02352 2.06489 A3 1.53172 0.00178 -0.03935 0.02387 -0.01550 1.51622 A4 2.11662 0.00332 0.00706 0.01339 0.01869 2.13531 A5 1.10540 -0.00413 0.00158 -0.02749 -0.02533 1.08008 A6 1.91769 0.00162 0.00784 -0.02343 -0.01611 1.90158 A7 2.12709 -0.00297 -0.00931 -0.02119 -0.03486 2.09223 A8 2.10291 -0.00003 -0.00832 0.00939 -0.00497 2.09794 A9 2.01314 0.00182 0.00268 -0.00381 -0.00646 2.00669 A10 1.34038 -0.00015 -0.06968 0.04835 -0.02176 1.31863 A11 2.13854 -0.00392 0.00071 -0.02788 -0.02985 2.10868 A12 2.09534 0.00340 0.01089 0.00534 0.01251 2.10785 A13 2.02176 -0.00004 -0.02217 0.01240 -0.01419 2.00757 A14 1.40891 0.00039 -0.05832 0.01996 -0.03919 1.36972 A15 1.30179 -0.00208 -0.00940 -0.03021 -0.03946 1.26233 A16 1.50326 0.00142 -0.03718 0.02111 -0.01599 1.48727 A17 1.14025 -0.00294 -0.00677 -0.01895 -0.02480 1.11545 A18 1.90438 0.00132 0.01277 -0.02330 -0.01093 1.89345 A19 2.06210 0.00091 0.00287 -0.00485 -0.00332 2.05877 A20 2.08541 -0.00435 -0.01264 -0.01136 -0.02505 2.06036 A21 2.11935 0.00317 0.00431 0.01196 0.01487 2.13422 A22 2.12545 -0.00213 -0.00795 -0.01415 -0.02468 2.10077 A23 2.09488 0.00089 -0.00533 0.01161 0.00205 2.09692 A24 2.02457 0.00044 0.00029 -0.00729 -0.00989 2.01468 A25 1.31773 0.00028 -0.05384 0.04001 -0.01441 1.30332 A26 2.14976 -0.00481 -0.00138 -0.03582 -0.04045 2.10930 A27 2.08564 0.00376 0.01393 0.00721 0.01561 2.10124 A28 2.02038 0.00021 -0.02377 0.01529 -0.01477 2.00561 A29 1.36128 0.00105 -0.06359 0.02600 -0.03868 1.32260 A30 1.35672 -0.00321 -0.01032 -0.04758 -0.05797 1.29875 D1 0.08776 0.00420 0.06064 0.07156 0.13155 0.21931 D2 2.91512 0.00001 -0.02302 0.01133 -0.01025 2.90487 D3 3.04507 0.00160 0.01687 0.04019 0.05561 3.10068 D4 -0.41075 -0.00259 -0.06679 -0.02003 -0.08620 -0.49695 D5 1.33371 0.00323 0.00933 0.08988 0.09851 1.43222 D6 -2.12211 -0.00097 -0.07433 0.02966 -0.04330 -2.16541 D7 -3.01736 0.00058 0.02019 0.00716 0.02790 -2.98946 D8 -0.13632 -0.00197 -0.05422 -0.03795 -0.09204 -0.22835 D9 0.31111 0.00273 0.06388 0.03895 0.10277 0.41388 D10 -3.09103 0.00018 -0.01053 -0.00617 -0.01716 -3.10819 D11 1.53632 -0.00077 0.07079 -0.00340 0.06686 1.60318 D12 -1.86582 -0.00332 -0.00362 -0.04851 -0.05308 -1.91890 D13 -3.12097 -0.00095 -0.00143 -0.01720 -0.01958 -3.14055 D14 1.00994 -0.00192 -0.02517 -0.00167 -0.02876 0.98119 D15 -1.01217 -0.00440 -0.03031 -0.02143 -0.05304 -1.06521 D16 2.11169 0.00324 0.04322 -0.00022 0.04325 2.15494 D17 -1.32459 -0.00150 -0.03599 -0.05992 -0.09690 -1.42149 D18 -0.86199 0.00141 0.01044 0.01964 0.03132 -0.83067 D19 -1.26800 0.00211 -0.02291 -0.01718 -0.03759 -1.30559 D20 2.12394 0.00405 0.04698 0.02684 0.07193 2.19587 D21 1.44132 0.00018 0.00288 0.04049 0.04377 1.48509 D22 -1.94400 -0.00281 -0.06564 -0.00751 -0.07218 -2.01618 D23 3.13038 0.00048 -0.01607 0.02495 0.00895 3.13933 D24 -0.99796 0.00182 0.00958 0.01403 0.02516 -0.97280 D25 1.03753 0.00444 0.00907 0.03226 0.04220 1.07973 D26 0.89378 -0.00131 -0.02471 -0.00343 -0.02971 0.86407 D27 -1.33949 -0.00233 0.00372 -0.07284 -0.06869 -1.40818 D28 2.10763 0.00068 0.07310 -0.03345 0.03909 2.14673 D29 -0.10496 -0.00320 -0.05061 -0.05552 -0.10614 -0.21110 D30 -2.94103 -0.00019 0.01877 -0.01612 0.00164 -2.93938 D31 -3.05236 -0.00113 -0.00660 -0.02921 -0.03510 -3.08746 D32 0.39476 0.00188 0.06277 0.01019 0.07269 0.46745 D33 -1.61427 -0.00013 -0.06878 0.00149 -0.06728 -1.68155 D34 1.78751 0.00369 0.01594 0.06108 0.07718 1.86469 D35 2.98398 -0.00088 -0.02562 -0.00540 -0.03169 2.95229 D36 0.10257 0.00295 0.05910 0.05419 0.11277 0.21534 D37 -0.35435 -0.00238 -0.06935 -0.03130 -0.10042 -0.45477 D38 3.04743 0.00144 0.01537 0.02829 0.04404 3.09147 D39 -2.08554 -0.00228 -0.03900 -0.00248 -0.04191 -2.12745 D40 1.34453 0.00101 0.02714 0.03612 0.06345 1.40798 D41 1.30006 -0.00236 0.03120 0.00924 0.03654 1.33660 D42 -2.09279 -0.00553 -0.04926 -0.04906 -0.09599 -2.18877 D43 -1.42995 -0.00089 0.00915 -0.06334 -0.05529 -1.48524 D44 1.95307 0.00345 0.08700 -0.00064 0.08514 2.03821 Item Value Threshold Converged? Maximum Force 0.008001 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.130342 0.001800 NO RMS Displacement 0.035323 0.001200 NO Predicted change in Energy=-4.268176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.955917 2.222850 -0.234295 2 1 0 -2.250646 2.664587 0.700757 3 6 0 -2.058600 0.849082 -0.356855 4 1 0 -2.604579 0.285659 0.377062 5 1 0 -1.987514 0.385253 -1.324993 6 6 0 -1.231721 2.987043 -1.115987 7 1 0 -1.035518 2.639621 -2.112465 8 1 0 -1.143916 4.047898 -0.979548 9 6 0 0.740423 1.061192 -0.607371 10 1 0 1.019884 0.633285 -1.553537 11 6 0 0.862413 2.421171 -0.454237 12 1 0 1.401520 3.002774 -1.178288 13 1 0 0.774211 2.864609 0.520857 14 6 0 0.003290 0.283175 0.265525 15 1 0 -0.153256 0.593474 1.283374 16 1 0 -0.109400 -0.767845 0.091780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075322 0.000000 3 C 1.383041 2.109853 0.000000 4 H 2.132424 2.426797 1.074324 0.000000 5 H 2.137144 3.060762 1.075864 1.813196 0.000000 6 C 1.373256 2.107782 2.414723 3.378078 2.717392 7 H 2.132687 3.064535 2.708301 3.768399 2.570717 8 H 2.132029 2.441685 3.384792 4.257742 3.774382 9 C 2.959542 3.637110 2.818205 3.572058 2.900606 10 H 3.622501 4.461434 3.309937 4.121261 3.026251 11 C 2.833847 3.329324 3.318623 4.155900 3.609052 12 H 3.573764 4.121104 4.157592 5.084355 4.284681 13 H 2.904428 3.036796 3.585741 4.252985 4.145056 14 C 2.801902 3.307684 2.226881 2.610255 2.550190 15 H 2.864921 3.004662 2.527058 2.631565 3.195534 16 H 3.529902 4.091133 2.571985 2.723449 2.619960 6 7 8 9 10 6 C 0.000000 7 H 1.073390 0.000000 8 H 1.073191 1.810661 0.000000 9 C 2.803024 2.812599 3.551009 0.000000 10 H 3.286541 2.926169 4.083023 1.075376 0.000000 11 C 2.267933 2.529739 2.635820 1.373999 2.104707 12 H 2.634025 2.635094 2.758809 2.129023 2.429185 13 H 2.591912 3.203142 2.707508 2.127522 3.056513 14 C 3.277916 3.505253 4.127884 1.382253 2.113062 15 H 3.556570 4.061629 4.246795 2.142975 3.070165 16 H 4.100913 4.162597 5.040768 2.134569 2.438343 11 12 13 14 15 11 C 0.000000 12 H 1.073848 0.000000 13 H 1.074814 1.816507 0.000000 14 C 2.413954 3.381695 2.706162 0.000000 15 H 2.718704 3.779132 2.568984 1.075551 0.000000 16 H 3.378221 4.255998 3.762924 1.071228 1.809699 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 -1.445247 -0.105283 -0.310055 2 1 0 -1.797741 -0.135285 -1.325518 3 6 0 -1.177084 1.134622 0.240879 4 1 0 -1.508637 2.025599 -0.259526 5 1 0 -1.035257 1.235934 1.302530 6 6 0 -1.005069 -1.273879 0.261309 7 1 0 -0.776216 -1.321690 1.308928 8 1 0 -1.201704 -2.220704 -0.204092 9 6 0 1.440958 0.094024 0.313634 10 1 0 1.774419 0.112187 1.335841 11 6 0 1.196753 -1.129136 -0.262663 12 1 0 1.517296 -2.031695 0.222918 13 1 0 1.044403 -1.205027 -1.323914 14 6 0 0.991631 1.276019 -0.244592 15 1 0 0.812132 1.353344 -1.302235 16 1 0 1.159656 2.209136 0.253996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5576357 3.5804547 2.2986492 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 226.8525527017 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997623 -0.000713 0.002638 0.068860 Ang= -7.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724467. 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) = -231.612616496 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0022 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 0.000390268 0.001360367 -0.000604130 2 1 -0.000085287 0.000888463 0.000127006 3 6 0.016100145 -0.007170067 0.003476041 4 1 -0.000865948 0.000207638 -0.000633361 5 1 0.000654348 0.001401856 0.001838189 6 6 0.011563322 -0.000488548 0.002527169 7 1 -0.002185639 -0.000235196 0.000603182 8 1 -0.000992463 0.000516345 0.000339694 9 6 0.000737111 0.000951430 0.000187951 10 1 -0.000099975 -0.000659150 -0.000274491 11 6 -0.008519840 0.002619304 -0.001941209 12 1 0.000718642 -0.000102350 0.000519415 13 1 -0.001774917 -0.000002080 -0.001932622 14 6 -0.021155749 0.002895151 -0.002765168 15 1 0.002498071 0.000325425 -0.002006544 16 1 0.003017912 -0.002508588 0.000538880 ------------------------------------------------------------------- Cartesian Forces: Max 0.021155749 RMS 0.004704416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009598534 RMS 0.001728345 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -4.56D-03 DEPred=-4.27D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 5.0454D+00 1.7002D+00 Trust test= 1.07D+00 RLast= 5.67D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01307 0.01443 0.01984 0.02220 0.02856 Eigenvalues --- 0.02906 0.03165 0.03421 0.03642 0.04015 Eigenvalues --- 0.04307 0.04513 0.06620 0.06914 0.07198 Eigenvalues --- 0.08519 0.08641 0.11160 0.12426 0.12918 Eigenvalues --- 0.14317 0.14727 0.14962 0.15194 0.15478 Eigenvalues --- 0.16259 0.32232 0.33347 0.33896 0.35007 Eigenvalues --- 0.35524 0.36518 0.36576 0.36903 0.36971 Eigenvalues --- 0.38623 0.41901 0.44844 0.45544 0.54032 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.16386183D-04 EMin= 1.30723791D-02 Quartic linear search produced a step of 0.19104. Iteration 1 RMS(Cart)= 0.01402319 RMS(Int)= 0.00032331 Iteration 2 RMS(Cart)= 0.00013604 RMS(Int)= 0.00029198 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029198 Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00002942 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00003286 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00003625 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00003803 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00003887 Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00003926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 0.00050 0.00023 0.00162 0.00185 2.03391 R2 2.61357 0.00260 0.00084 0.00610 0.00678 2.62035 R3 2.59508 -0.00021 -0.00145 0.00252 0.00105 2.59613 R4 5.41392 -0.00213 0.03439 0.00625 0.04039 5.45430 R5 2.03018 -0.00010 0.00023 0.00012 0.00035 2.03053 R6 2.03309 -0.00170 0.00173 -0.00603 -0.00440 2.02869 R7 4.20820 -0.00960 0.00000 0.00000 0.00000 4.20820 R8 4.95101 -0.00278 0.03563 0.01314 0.04841 4.99942 R9 2.02841 -0.00048 0.00004 -0.00224 -0.00216 2.02625 R10 2.02804 0.00051 -0.00361 0.00341 -0.00008 2.02796 R11 4.28577 -0.00588 0.00000 0.00000 0.00000 4.28577 R12 5.31504 -0.00099 0.03332 0.00782 0.04107 5.35611 R13 5.11645 -0.00254 0.02510 -0.01497 0.00986 5.12631 R14 2.03217 0.00048 0.00026 0.00148 0.00174 2.03391 R15 2.59648 0.00045 0.00006 0.00149 0.00151 2.59799 R16 2.61208 0.00136 -0.00030 0.00519 0.00490 2.61698 R17 2.02928 -0.00004 0.00022 0.00016 0.00038 2.02966 R18 2.03110 -0.00108 0.00146 -0.00382 -0.00239 2.02872 R19 2.03250 -0.00167 -0.00125 -0.00451 -0.00562 2.02688 R20 2.02433 0.00170 -0.00459 0.00675 0.00240 2.02673 A1 2.05415 0.00048 -0.00177 0.00394 0.00210 2.05625 A2 2.06489 -0.00085 -0.00449 0.00232 -0.00236 2.06253 A3 1.51622 0.00055 -0.00296 0.00761 0.00471 1.52093 A4 2.13531 0.00033 0.00357 -0.00200 0.00134 2.13666 A5 1.08008 -0.00220 -0.00484 0.00311 -0.00180 1.07827 A6 1.90158 0.00191 -0.00308 0.00530 0.00215 1.90373 A7 2.09223 0.00021 -0.00666 0.00421 -0.00289 2.08933 A8 2.09794 -0.00183 -0.00095 0.00097 -0.00075 2.09719 A9 2.00669 0.00079 -0.00123 -0.00041 -0.00231 2.00438 A10 1.31863 -0.00042 -0.00416 0.01427 0.00983 1.32846 A11 2.10868 -0.00065 -0.00570 -0.00770 -0.01361 2.09507 A12 2.10785 0.00006 0.00239 -0.00239 -0.00057 2.10728 A13 2.00757 0.00023 -0.00271 0.00827 0.00483 2.01240 A14 1.36972 -0.00055 -0.00749 -0.00058 -0.00814 1.36158 A15 1.26233 -0.00208 -0.00754 -0.01131 -0.01878 1.24354 A16 1.48727 0.00057 -0.00305 0.00698 0.00396 1.49123 A17 1.11545 -0.00130 -0.00474 0.00238 -0.00237 1.11308 A18 1.89345 0.00111 -0.00209 0.00497 0.00280 1.89625 A19 2.05877 0.00026 -0.00064 0.00207 0.00134 2.06012 A20 2.06036 -0.00087 -0.00479 0.00322 -0.00174 2.05862 A21 2.13422 0.00062 0.00284 -0.00130 0.00139 2.13561 A22 2.10077 0.00012 -0.00472 0.00362 -0.00135 2.09942 A23 2.09692 -0.00071 0.00039 0.00134 0.00129 2.09821 A24 2.01468 0.00025 -0.00189 0.00022 -0.00199 2.01269 A25 1.30332 0.00039 -0.00275 0.01648 0.01360 1.31691 A26 2.10930 -0.00082 -0.00773 -0.01012 -0.01833 2.09098 A27 2.10124 -0.00048 0.00298 -0.00680 -0.00473 2.09652 A28 2.00561 0.00048 -0.00282 0.01044 0.00629 2.01190 A29 1.32260 -0.00042 -0.00739 0.00035 -0.00703 1.31557 A30 1.29875 -0.00307 -0.01107 -0.02089 -0.03181 1.26694 D1 0.21931 0.00152 0.02513 -0.00009 0.02494 0.24426 D2 2.90487 -0.00033 -0.00196 0.01169 0.00978 2.91465 D3 3.10068 0.00122 0.01062 0.01917 0.02944 3.13012 D4 -0.49695 -0.00063 -0.01647 0.03095 0.01427 -0.48268 D5 1.43222 0.00024 0.01882 0.00965 0.02839 1.46061 D6 -2.16541 -0.00162 -0.00827 0.02142 0.01322 -2.15218 D7 -2.98946 0.00103 0.00533 0.01260 0.01782 -2.97164 D8 -0.22835 -0.00003 -0.01758 0.00873 -0.00886 -0.23721 D9 0.41388 0.00114 0.01963 -0.00700 0.01267 0.42655 D10 -3.10819 0.00008 -0.00328 -0.01086 -0.01401 -3.12220 D11 1.60318 -0.00040 0.01277 -0.00064 0.01185 1.61503 D12 -1.91890 -0.00146 -0.01014 -0.00451 -0.01483 -1.93373 D13 -3.14055 -0.00046 -0.00374 -0.01596 -0.01983 3.12281 D14 0.98119 -0.00160 -0.00549 -0.01424 -0.01993 0.96125 D15 -1.06521 -0.00093 -0.01013 -0.01005 -0.02035 -1.08556 D16 2.15494 0.00277 0.00826 -0.00878 -0.00064 2.15430 D17 -1.42149 0.00090 -0.01851 0.00358 -0.01527 -1.43676 D18 -0.83067 0.00059 0.00598 -0.00050 0.00553 -0.82514 D19 -1.30559 0.00166 -0.00718 0.00642 -0.00026 -1.30585 D20 2.19587 0.00269 0.01374 0.01205 0.02588 2.22175 D21 1.48509 -0.00089 0.00836 -0.01142 -0.00312 1.48198 D22 -2.01618 -0.00207 -0.01379 -0.01823 -0.03236 -2.04854 D23 3.13933 0.00046 0.00171 0.01580 0.01762 -3.12624 D24 -0.97280 0.00098 0.00481 0.01269 0.01768 -0.95513 D25 1.07973 0.00110 0.00806 0.00965 0.01788 1.09761 D26 0.86407 -0.00057 -0.00568 0.00586 0.00017 0.86424 D27 -1.40818 -0.00043 -0.01312 -0.01073 -0.02386 -1.43204 D28 2.14673 0.00047 0.00747 -0.02520 -0.01774 2.12899 D29 -0.21110 -0.00085 -0.02028 -0.00102 -0.02130 -0.23240 D30 -2.93938 0.00004 0.00031 -0.01549 -0.01518 -2.95457 D31 -3.08746 -0.00080 -0.00671 -0.01891 -0.02541 -3.11287 D32 0.46745 0.00009 0.01389 -0.03338 -0.01929 0.44816 D33 -1.68155 -0.00025 -0.01285 -0.00025 -0.01286 -1.69441 D34 1.86469 0.00202 0.01474 0.01609 0.03085 1.89554 D35 2.95229 -0.00122 -0.00605 -0.01258 -0.01851 2.93379 D36 0.21534 0.00105 0.02154 0.00376 0.02521 0.24055 D37 -0.45477 -0.00111 -0.01918 0.00516 -0.01396 -0.46872 D38 3.09147 0.00116 0.00841 0.02150 0.02976 3.12123 D39 -2.12745 -0.00137 -0.00801 0.00836 0.00031 -2.12714 D40 1.40798 -0.00050 0.01212 -0.00619 0.00604 1.41402 D41 1.33660 -0.00146 0.00698 -0.00703 -0.00080 1.33580 D42 -2.18877 -0.00381 -0.01834 -0.02600 -0.04456 -2.23334 D43 -1.48524 0.00039 -0.01056 0.00306 -0.00743 -1.49268 D44 2.03821 0.00281 0.01627 0.02276 0.03971 2.07792 Item Value Threshold Converged? Maximum Force 0.002135 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.051948 0.001800 NO RMS Displacement 0.014026 0.001200 NO Predicted change in Energy=-3.975261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951446 2.231478 -0.234529 2 1 0 -2.246055 2.674990 0.700846 3 6 0 -2.053019 0.854089 -0.357918 4 1 0 -2.618205 0.294907 0.364890 5 1 0 -1.972870 0.391689 -1.323445 6 6 0 -1.232758 2.999173 -1.118551 7 1 0 -1.057947 2.647231 -2.116194 8 1 0 -1.157613 4.061603 -0.987232 9 6 0 0.735682 1.053808 -0.607107 10 1 0 1.016233 0.625270 -1.553713 11 6 0 0.855088 2.414722 -0.453095 12 1 0 1.410307 2.994020 -1.167049 13 1 0 0.752101 2.859638 0.518478 14 6 0 0.002670 0.270233 0.268395 15 1 0 -0.129581 0.587105 1.284529 16 1 0 -0.081910 -0.786129 0.103476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076301 0.000000 3 C 1.386630 2.115165 0.000000 4 H 2.134052 2.432315 1.074510 0.000000 5 H 2.137995 3.063633 1.073537 1.810055 0.000000 6 C 1.373813 2.107622 2.419250 3.381288 2.718219 7 H 2.124113 3.057465 2.701308 3.758139 2.559884 8 H 2.132156 2.440699 3.389090 4.260230 3.774380 9 C 2.957427 3.637269 2.806926 3.573411 2.878853 10 H 3.623157 4.463957 3.301907 4.123022 3.007045 11 C 2.820989 3.319098 3.301775 4.150479 3.584343 12 H 3.571056 4.118227 4.150737 5.085366 4.271120 13 H 2.875894 3.009368 3.557948 4.237971 4.112045 14 C 2.813891 3.320637 2.226883 2.622766 2.539973 15 H 2.886293 3.029754 2.543329 2.669150 3.199598 16 H 3.565860 4.125496 2.605469 2.769434 2.645579 6 7 8 9 10 6 C 0.000000 7 H 1.072247 0.000000 8 H 1.073149 1.812439 0.000000 9 C 2.814387 2.834334 3.574338 0.000000 10 H 3.298900 2.950752 4.105471 1.076298 0.000000 11 C 2.267932 2.545518 2.654898 1.374796 2.107004 12 H 2.643515 2.667099 2.786805 2.129102 2.432237 13 H 2.576626 3.203575 2.712728 2.127964 3.058781 14 C 3.301062 3.530056 4.159007 1.384847 2.115051 15 H 3.579087 4.083002 4.276667 2.131848 3.061039 16 H 4.140810 4.203278 5.084022 2.135123 2.438081 11 12 13 14 15 11 C 0.000000 12 H 1.074050 0.000000 13 H 1.073551 1.814469 0.000000 14 C 2.417849 3.385403 2.707250 0.000000 15 H 2.707230 3.764934 2.555113 1.072579 0.000000 16 H 3.381298 4.257988 3.762900 1.072498 1.811885 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 -1.447646 -0.014846 -0.311702 2 1 0 -1.802531 -0.021775 -1.327789 3 6 0 -1.092075 1.206089 0.241136 4 1 0 -1.382060 2.117276 -0.248984 5 1 0 -0.934632 1.293596 1.299453 6 6 0 -1.095198 -1.213082 0.260462 7 1 0 -0.888133 -1.265839 1.311202 8 1 0 -1.369762 -2.142656 -0.200142 9 6 0 1.442596 0.002409 0.314860 10 1 0 1.778427 -0.002626 1.337411 11 6 0 1.111580 -1.200563 -0.262504 12 1 0 1.386143 -2.123517 0.213262 13 1 0 0.938975 -1.262897 -1.320253 14 6 0 1.081356 1.217025 -0.243723 15 1 0 0.927383 1.292128 -1.302532 16 1 0 1.342510 2.134112 0.247197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5470854 3.5780226 2.2948968 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 226.6869568790 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: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999436 -0.000294 0.000042 0.033588 Ang= -3.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724521. 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) = -231.613058725 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0023 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 -0.000037545 0.000158844 0.000002654 2 1 -0.000189016 0.000059323 -0.000321019 3 6 0.015968038 -0.004885553 0.005569422 4 1 0.000039230 0.000073719 -0.000200302 5 1 0.000214760 0.001012441 0.000078513 6 6 0.008541977 -0.003331785 0.002998643 7 1 -0.000229928 0.000173860 -0.000285708 8 1 0.000207945 0.000308509 0.000650900 9 6 0.000883904 0.001202796 -0.000468902 10 1 0.000172066 -0.000102812 0.000282141 11 6 -0.007436329 0.001271566 -0.002959552 12 1 -0.000147697 0.000018265 0.000122876 13 1 -0.001127415 -0.000071970 -0.000901591 14 6 -0.018066540 0.005276709 -0.005217104 15 1 0.000237647 0.000008345 0.000315130 16 1 0.000968904 -0.001172257 0.000333900 ------------------------------------------------------------------- Cartesian Forces: Max 0.018066540 RMS 0.004231219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009590985 RMS 0.001562102 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -4.42D-04 DEPred=-3.98D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D+00 4.8198D-01 Trust test= 1.11D+00 RLast= 1.61D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01299 0.01456 0.01993 0.02164 0.02613 Eigenvalues --- 0.02872 0.03166 0.03417 0.03624 0.03971 Eigenvalues --- 0.04360 0.04515 0.06465 0.06707 0.07395 Eigenvalues --- 0.08516 0.08675 0.10981 0.12441 0.12904 Eigenvalues --- 0.14270 0.14414 0.14895 0.15153 0.15447 Eigenvalues --- 0.16573 0.32224 0.33292 0.33866 0.34736 Eigenvalues --- 0.35434 0.36518 0.36637 0.36971 0.36975 Eigenvalues --- 0.39412 0.41864 0.44610 0.46275 0.53989 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.33689447D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18537 -0.18537 Iteration 1 RMS(Cart)= 0.00514889 RMS(Int)= 0.00004034 Iteration 2 RMS(Cart)= 0.00002120 RMS(Int)= 0.00003235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003235 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000626 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03391 -0.00020 0.00034 -0.00081 -0.00047 2.03344 R2 2.62035 0.00029 0.00126 -0.00166 -0.00041 2.61994 R3 2.59613 -0.00041 0.00020 -0.00135 -0.00115 2.59498 R4 5.45430 -0.00324 0.00749 -0.00203 0.00539 5.45969 R5 2.03053 -0.00019 0.00006 -0.00076 -0.00070 2.02983 R6 2.02869 0.00000 -0.00082 -0.00082 -0.00166 2.02703 R7 4.20820 -0.00959 0.00000 0.00000 0.00000 4.20820 R8 4.99942 -0.00319 0.00897 0.00447 0.01341 5.01283 R9 2.02625 0.00061 -0.00040 0.00099 0.00059 2.02684 R10 2.02796 0.00064 -0.00001 0.00060 0.00058 2.02853 R11 4.28577 -0.00531 0.00000 0.00000 0.00000 4.28577 R12 5.35611 -0.00201 0.00761 -0.00025 0.00733 5.36345 R13 5.12631 -0.00239 0.00183 -0.01814 -0.01635 5.10996 R14 2.03391 -0.00016 0.00032 -0.00065 -0.00033 2.03358 R15 2.59799 -0.00094 0.00028 -0.00321 -0.00291 2.59508 R16 2.61698 0.00093 0.00091 0.00122 0.00213 2.61911 R17 2.02966 -0.00015 0.00007 -0.00058 -0.00051 2.02915 R18 2.02872 -0.00025 -0.00044 -0.00091 -0.00135 2.02737 R19 2.02688 0.00068 -0.00104 0.00100 -0.00001 2.02687 R20 2.02673 0.00114 0.00044 0.00124 0.00170 2.02843 A1 2.05625 0.00005 0.00039 0.00087 0.00126 2.05750 A2 2.06253 0.00006 -0.00044 0.00076 0.00031 2.06284 A3 1.52093 -0.00002 0.00087 0.00428 0.00517 1.52610 A4 2.13666 -0.00020 0.00025 -0.00151 -0.00126 2.13539 A5 1.07827 -0.00184 -0.00033 -0.00044 -0.00079 1.07748 A6 1.90373 0.00159 0.00040 -0.00365 -0.00328 1.90046 A7 2.08933 0.00047 -0.00054 0.00265 0.00212 2.09145 A8 2.09719 -0.00229 -0.00014 -0.00589 -0.00607 2.09112 A9 2.00438 0.00097 -0.00043 0.00279 0.00236 2.00674 A10 1.32846 -0.00114 0.00182 0.00257 0.00438 1.33284 A11 2.09507 0.00045 -0.00252 0.00112 -0.00139 2.09368 A12 2.10728 -0.00034 -0.00011 -0.00193 -0.00208 2.10519 A13 2.01240 -0.00037 0.00090 0.00065 0.00149 2.01388 A14 1.36158 -0.00074 -0.00151 0.00159 0.00007 1.36166 A15 1.24354 -0.00158 -0.00348 -0.00095 -0.00443 1.23911 A16 1.49123 0.00029 0.00073 0.00538 0.00612 1.49735 A17 1.11308 -0.00090 -0.00044 -0.00239 -0.00283 1.11025 A18 1.89625 0.00048 0.00052 -0.00413 -0.00362 1.89264 A19 2.06012 -0.00002 0.00025 0.00047 0.00072 2.06084 A20 2.05862 -0.00010 -0.00032 0.00012 -0.00021 2.05841 A21 2.13561 0.00008 0.00026 -0.00085 -0.00059 2.13502 A22 2.09942 0.00037 -0.00025 0.00322 0.00297 2.10238 A23 2.09821 -0.00104 0.00024 -0.00318 -0.00296 2.09525 A24 2.01269 0.00039 -0.00037 0.00226 0.00190 2.01459 A25 1.31691 0.00002 0.00252 0.00817 0.01070 1.32761 A26 2.09098 0.00040 -0.00340 -0.00026 -0.00372 2.08726 A27 2.09652 -0.00068 -0.00088 -0.00236 -0.00331 2.09320 A28 2.01190 -0.00047 0.00117 -0.00036 0.00062 2.01253 A29 1.31557 -0.00086 -0.00130 0.00164 0.00036 1.31593 A30 1.26694 -0.00233 -0.00590 -0.00704 -0.01290 1.25405 D1 0.24426 0.00109 0.00462 0.00239 0.00702 0.25127 D2 2.91465 -0.00069 0.00181 0.00206 0.00386 2.91851 D3 3.13012 0.00068 0.00546 0.00304 0.00847 3.13859 D4 -0.48268 -0.00110 0.00265 0.00271 0.00532 -0.47736 D5 1.46061 -0.00037 0.00526 0.00724 0.01252 1.47313 D6 -2.15218 -0.00214 0.00245 0.00691 0.00936 -2.14282 D7 -2.97164 0.00088 0.00330 0.00394 0.00722 -2.96442 D8 -0.23721 0.00008 -0.00164 0.00363 0.00198 -0.23524 D9 0.42655 0.00130 0.00235 0.00327 0.00563 0.43219 D10 -3.12220 0.00049 -0.00260 0.00297 0.00038 -3.12182 D11 1.61503 -0.00004 0.00220 0.00058 0.00276 1.61779 D12 -1.93373 -0.00085 -0.00275 0.00027 -0.00249 -1.93621 D13 3.12281 0.00001 -0.00368 -0.00205 -0.00573 3.11707 D14 0.96125 -0.00082 -0.00370 -0.00038 -0.00408 0.95718 D15 -1.08556 0.00028 -0.00377 -0.00016 -0.00395 -1.08951 D16 2.15430 0.00279 -0.00012 -0.00165 -0.00178 2.15253 D17 -1.43676 0.00102 -0.00283 -0.00186 -0.00471 -1.44147 D18 -0.82514 -0.00011 0.00103 -0.00648 -0.00541 -0.83056 D19 -1.30585 0.00096 -0.00005 -0.00342 -0.00345 -1.30930 D20 2.22175 0.00173 0.00480 -0.00254 0.00229 2.22404 D21 1.48198 -0.00071 -0.00058 0.00254 0.00196 1.48394 D22 -2.04854 -0.00130 -0.00600 0.00238 -0.00365 -2.05220 D23 -3.12624 0.00000 0.00327 -0.00103 0.00224 -3.12400 D24 -0.95513 0.00017 0.00328 -0.00294 0.00034 -0.95479 D25 1.09761 -0.00004 0.00331 -0.00262 0.00072 1.09833 D26 0.86424 -0.00013 0.00003 0.00455 0.00458 0.86882 D27 -1.43204 -0.00004 -0.00442 -0.00312 -0.00756 -1.43959 D28 2.12899 0.00064 -0.00329 -0.00996 -0.01324 2.11575 D29 -0.23240 -0.00032 -0.00395 0.00198 -0.00198 -0.23438 D30 -2.95457 0.00037 -0.00281 -0.00486 -0.00766 -2.96222 D31 -3.11287 -0.00009 -0.00471 0.00311 -0.00161 -3.11447 D32 0.44816 0.00060 -0.00358 -0.00373 -0.00728 0.44087 D33 -1.69441 -0.00055 -0.00238 0.00042 -0.00194 -1.69636 D34 1.89554 0.00146 0.00572 0.00805 0.01374 1.90928 D35 2.93379 -0.00113 -0.00343 -0.00374 -0.00714 2.92664 D36 0.24055 0.00088 0.00467 0.00389 0.00855 0.24910 D37 -0.46872 -0.00134 -0.00259 -0.00481 -0.00738 -0.47611 D38 3.12123 0.00066 0.00552 0.00282 0.00831 3.12953 D39 -2.12714 -0.00110 0.00006 0.00282 0.00281 -2.12433 D40 1.41402 -0.00047 0.00112 -0.00400 -0.00292 1.41110 D41 1.33580 -0.00051 -0.00015 0.00393 0.00373 1.33953 D42 -2.23334 -0.00249 -0.00826 -0.00384 -0.01217 -2.24551 D43 -1.49268 0.00038 -0.00138 -0.00448 -0.00581 -1.49849 D44 2.07792 0.00209 0.00736 0.00277 0.01025 2.08817 Item Value Threshold Converged? Maximum Force 0.001222 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.019492 0.001800 NO RMS Displacement 0.005146 0.001200 NO Predicted change in Energy=-5.093634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953253 2.233874 -0.232575 2 1 0 -2.251161 2.678691 0.700848 3 6 0 -2.053274 0.856564 -0.355682 4 1 0 -2.625242 0.296240 0.360327 5 1 0 -1.965007 0.399732 -1.322175 6 6 0 -1.233308 3.000163 -1.115844 7 1 0 -1.061585 2.647857 -2.114231 8 1 0 -1.159602 4.062909 -0.983768 9 6 0 0.737989 1.051276 -0.608268 10 1 0 1.021426 0.620295 -1.552706 11 6 0 0.855387 2.411132 -0.457124 12 1 0 1.412726 2.991691 -1.167986 13 1 0 0.741786 2.855654 0.512658 14 6 0 0.002201 0.268960 0.267815 15 1 0 -0.125536 0.588424 1.283707 16 1 0 -0.072871 -0.789633 0.106783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076052 0.000000 3 C 1.386414 2.115552 0.000000 4 H 2.134836 2.435562 1.074141 0.000000 5 H 2.133411 3.060745 1.072658 1.810368 0.000000 6 C 1.373203 2.107069 2.417687 3.380498 2.709280 7 H 2.122989 3.056257 2.699014 3.754805 2.549037 8 H 2.130620 2.438338 3.387298 4.259400 3.765908 9 C 2.963522 3.646543 2.809424 3.580443 2.870602 10 H 3.632505 4.474966 3.307941 4.130725 3.003426 11 C 2.823172 3.326128 3.299588 4.154006 3.570527 12 H 3.574785 4.124872 4.151116 5.089830 4.260411 13 H 2.864475 3.004075 3.544395 4.232101 4.089608 14 C 2.816927 3.327456 2.226883 2.629213 2.532800 15 H 2.889146 3.037634 2.544734 2.680770 3.195290 16 H 3.576674 4.138494 2.616455 2.785319 2.652676 6 7 8 9 10 6 C 0.000000 7 H 1.072559 0.000000 8 H 1.073454 1.813814 0.000000 9 C 2.818121 2.838215 3.579355 0.000000 10 H 3.307332 2.960617 4.114870 1.076125 0.000000 11 C 2.267932 2.544961 2.658177 1.373256 2.105935 12 H 2.646561 2.671295 2.792546 2.129263 2.434059 13 H 2.563961 3.193097 2.704077 2.124210 3.056265 14 C 3.301586 3.530572 4.160564 1.385974 2.115787 15 H 3.577917 4.082087 4.275837 2.130605 3.059703 16 H 4.147769 4.210321 5.090918 2.134886 2.437065 11 12 13 14 15 11 C 0.000000 12 H 1.073778 0.000000 13 H 1.072838 1.814725 0.000000 14 C 2.417098 3.385907 2.701466 0.000000 15 H 2.704620 3.762013 2.546978 1.072572 0.000000 16 H 3.380022 4.257986 3.757195 1.073399 1.812999 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 -1.450975 -0.005160 -0.310081 2 1 0 -1.812456 -0.009194 -1.323592 3 6 0 -1.083546 1.212134 0.242488 4 1 0 -1.374770 2.127128 -0.238918 5 1 0 -0.916845 1.289475 1.299287 6 6 0 -1.103896 -1.205406 0.259683 7 1 0 -0.897073 -1.259460 1.310723 8 1 0 -1.387898 -2.132089 -0.201735 9 6 0 1.446382 -0.007458 0.312638 10 1 0 1.788759 -0.014039 1.332824 11 6 0 1.103283 -1.206713 -0.261734 12 1 0 1.374275 -2.132975 0.209012 13 1 0 0.917295 -1.263339 -1.316809 14 6 0 1.089397 1.210284 -0.244667 15 1 0 0.936303 1.283535 -1.303727 16 1 0 1.368544 2.124871 0.242975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5545964 3.5709804 2.2925495 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 226.6781134760 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000305 -0.000880 0.003448 Ang= -0.41 deg. Keep R1 ints in memory in canonical form, NReq=4724506. 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) = -231.613120292 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0022 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 0.000358621 0.000414420 0.000590114 2 1 -0.000199610 0.000082706 -0.000099979 3 6 0.016569854 -0.005327590 0.005065764 4 1 0.000214840 -0.000118361 0.000063008 5 1 -0.000273993 0.000309206 -0.000399839 6 6 0.007829383 -0.003016849 0.002072093 7 1 -0.000025024 0.000404938 -0.000041132 8 1 0.000494871 0.000103193 0.000456397 9 6 0.000051824 0.000354841 -0.000921976 10 1 0.000286037 -0.000195526 0.000174094 11 6 -0.007516673 0.002069740 -0.002206410 12 1 -0.000180291 0.000073194 -0.000042174 13 1 -0.000497266 0.000313660 -0.000458841 14 6 -0.017350754 0.005188428 -0.005027080 15 1 -0.000062799 -0.000180418 0.000369991 16 1 0.000300979 -0.000475582 0.000405970 ------------------------------------------------------------------- Cartesian Forces: Max 0.017350754 RMS 0.004149050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009824256 RMS 0.001559139 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -6.16D-05 DEPred=-5.09D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 5.0454D+00 1.6086D-01 Trust test= 1.21D+00 RLast= 5.36D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01285 0.01419 0.01907 0.02039 0.02311 Eigenvalues --- 0.02886 0.03172 0.03499 0.03629 0.03901 Eigenvalues --- 0.04452 0.04580 0.05953 0.06815 0.08056 Eigenvalues --- 0.08382 0.08572 0.10911 0.12410 0.12889 Eigenvalues --- 0.14268 0.14763 0.15118 0.15383 0.15532 Eigenvalues --- 0.16476 0.32295 0.33302 0.33909 0.34569 Eigenvalues --- 0.35364 0.36518 0.36636 0.36958 0.36972 Eigenvalues --- 0.39322 0.41700 0.44347 0.46970 0.54546 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.41061139D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23696 -0.21280 -0.02415 Iteration 1 RMS(Cart)= 0.00275883 RMS(Int)= 0.00001159 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000972 Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 0.00000 -0.00007 0.00000 -0.00007 2.03338 R2 2.61994 0.00131 0.00007 0.00128 0.00134 2.62128 R3 2.59498 0.00004 -0.00025 0.00005 -0.00020 2.59477 R4 5.45969 -0.00335 0.00225 0.00005 0.00229 5.46199 R5 2.02983 -0.00001 -0.00016 -0.00014 -0.00029 2.02954 R6 2.02703 0.00047 -0.00050 0.00024 -0.00027 2.02676 R7 4.20820 -0.00982 0.00000 0.00000 0.00000 4.20820 R8 5.01283 -0.00343 0.00435 0.00876 0.01311 5.02594 R9 2.02684 0.00009 0.00009 -0.00041 -0.00032 2.02652 R10 2.02853 0.00059 0.00013 0.00051 0.00064 2.02918 R11 4.28577 -0.00519 0.00000 0.00000 0.00000 4.28577 R12 5.36345 -0.00197 0.00273 0.00215 0.00487 5.36832 R13 5.10996 -0.00221 -0.00364 -0.01200 -0.01564 5.09432 R14 2.03358 0.00000 -0.00004 0.00001 -0.00003 2.03356 R15 2.59508 0.00030 -0.00065 0.00001 -0.00063 2.59445 R16 2.61911 0.00088 0.00062 0.00150 0.00212 2.62123 R17 2.02915 -0.00003 -0.00011 -0.00016 -0.00027 2.02888 R18 2.02737 -0.00003 -0.00038 -0.00026 -0.00063 2.02674 R19 2.02687 0.00042 -0.00014 0.00017 0.00003 2.02690 R20 2.02843 0.00083 0.00046 0.00040 0.00086 2.02930 A1 2.05750 0.00008 0.00035 0.00146 0.00181 2.05931 A2 2.06284 0.00007 0.00002 0.00025 0.00026 2.06311 A3 1.52610 -0.00031 0.00134 0.00061 0.00195 1.52805 A4 2.13539 -0.00023 -0.00027 -0.00098 -0.00125 2.13414 A5 1.07748 -0.00165 -0.00023 0.00168 0.00145 1.07893 A6 1.90046 0.00176 -0.00072 0.00071 -0.00003 1.90043 A7 2.09145 0.00032 0.00043 0.00174 0.00217 2.09363 A8 2.09112 -0.00175 -0.00146 -0.00078 -0.00224 2.08888 A9 2.00674 0.00062 0.00050 0.00061 0.00112 2.00786 A10 1.33284 -0.00176 0.00127 -0.00255 -0.00128 1.33156 A11 2.09368 0.00046 -0.00066 0.00173 0.00107 2.09475 A12 2.10519 0.00005 -0.00051 -0.00010 -0.00062 2.10457 A13 2.01388 -0.00069 0.00047 -0.00069 -0.00023 2.01365 A14 1.36166 -0.00087 -0.00018 -0.00113 -0.00132 1.36034 A15 1.23911 -0.00105 -0.00150 0.00210 0.00059 1.23971 A16 1.49735 0.00011 0.00155 0.00350 0.00504 1.50239 A17 1.11025 -0.00071 -0.00073 -0.00066 -0.00138 1.10887 A18 1.89264 0.00064 -0.00079 0.00053 -0.00026 1.89238 A19 2.06084 0.00003 0.00020 0.00125 0.00145 2.06229 A20 2.05841 -0.00012 -0.00009 -0.00001 -0.00011 2.05830 A21 2.13502 0.00008 -0.00011 -0.00039 -0.00050 2.13452 A22 2.10238 0.00015 0.00067 0.00101 0.00167 2.10405 A23 2.09525 -0.00053 -0.00067 0.00087 0.00019 2.09543 A24 2.01459 0.00013 0.00040 0.00025 0.00065 2.01523 A25 1.32761 -0.00046 0.00286 0.00370 0.00657 1.33419 A26 2.08726 0.00054 -0.00132 0.00071 -0.00064 2.08662 A27 2.09320 -0.00033 -0.00090 -0.00006 -0.00098 2.09222 A28 2.01253 -0.00091 0.00030 -0.00201 -0.00177 2.01076 A29 1.31593 -0.00106 -0.00008 -0.00114 -0.00122 1.31472 A30 1.25405 -0.00167 -0.00382 -0.00251 -0.00633 1.24772 D1 0.25127 0.00092 0.00227 -0.00489 -0.00263 0.24864 D2 2.91851 -0.00084 0.00115 -0.00099 0.00016 2.91866 D3 3.13859 0.00058 0.00272 -0.00155 0.00117 3.13976 D4 -0.47736 -0.00118 0.00160 0.00235 0.00395 -0.47341 D5 1.47313 -0.00081 0.00365 -0.00390 -0.00025 1.47288 D6 -2.14282 -0.00257 0.00254 -0.00001 0.00254 -2.14029 D7 -2.96442 0.00072 0.00214 0.00262 0.00476 -2.95966 D8 -0.23524 0.00006 0.00025 0.00508 0.00533 -0.22991 D9 0.43219 0.00106 0.00164 -0.00090 0.00075 0.43293 D10 -3.12182 0.00040 -0.00025 0.00156 0.00132 -3.12050 D11 1.61779 0.00003 0.00094 0.00138 0.00231 1.62010 D12 -1.93621 -0.00063 -0.00095 0.00383 0.00288 -1.93333 D13 3.11707 0.00010 -0.00184 -0.00136 -0.00320 3.11387 D14 0.95718 -0.00088 -0.00145 -0.00202 -0.00347 0.95371 D15 -1.08951 0.00031 -0.00143 -0.00077 -0.00221 -1.09172 D16 2.15253 0.00270 -0.00044 -0.00035 -0.00080 2.15173 D17 -1.44147 0.00098 -0.00148 0.00369 0.00219 -1.43928 D18 -0.83056 0.00003 -0.00115 -0.00228 -0.00341 -0.83397 D19 -1.30930 0.00114 -0.00082 0.00039 -0.00043 -1.30974 D20 2.22404 0.00161 0.00117 -0.00204 -0.00087 2.22318 D21 1.48394 -0.00097 0.00039 -0.00206 -0.00167 1.48227 D22 -2.05220 -0.00135 -0.00165 0.00083 -0.00082 -2.05302 D23 -3.12400 -0.00008 0.00096 -0.00145 -0.00049 -3.12448 D24 -0.95479 0.00018 0.00051 -0.00195 -0.00144 -0.95623 D25 1.09833 -0.00005 0.00060 -0.00267 -0.00206 1.09627 D26 0.86882 -0.00031 0.00109 0.00026 0.00136 0.87018 D27 -1.43959 0.00026 -0.00237 0.00212 -0.00025 -1.43985 D28 2.11575 0.00094 -0.00356 -0.00387 -0.00743 2.10832 D29 -0.23438 -0.00015 -0.00098 0.00542 0.00444 -0.22994 D30 -2.96222 0.00052 -0.00218 -0.00057 -0.00274 -2.96496 D31 -3.11447 -0.00009 -0.00099 0.00166 0.00066 -3.11381 D32 0.44087 0.00058 -0.00219 -0.00433 -0.00652 0.43436 D33 -1.69636 -0.00064 -0.00077 0.00007 -0.00070 -1.69706 D34 1.90928 0.00129 0.00400 0.00388 0.00788 1.91716 D35 2.92664 -0.00109 -0.00214 -0.00441 -0.00654 2.92010 D36 0.24910 0.00085 0.00263 -0.00059 0.00204 0.25113 D37 -0.47611 -0.00112 -0.00209 -0.00047 -0.00255 -0.47866 D38 3.12953 0.00081 0.00269 0.00335 0.00603 3.13556 D39 -2.12433 -0.00091 0.00067 0.00190 0.00255 -2.12178 D40 1.41110 -0.00028 -0.00055 -0.00396 -0.00452 1.40658 D41 1.33953 -0.00052 0.00086 0.00040 0.00125 1.34079 D42 -2.24551 -0.00224 -0.00396 -0.00279 -0.00675 -2.25227 D43 -1.49849 0.00066 -0.00156 0.00085 -0.00069 -1.49918 D44 2.08817 0.00215 0.00339 0.00384 0.00725 2.09542 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.009838 0.001800 NO RMS Displacement 0.002760 0.001200 NO Predicted change in Energy=-1.574179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952993 2.234811 -0.231072 2 1 0 -2.252566 2.680115 0.701544 3 6 0 -2.053566 0.857047 -0.356618 4 1 0 -2.625091 0.293800 0.357213 5 1 0 -1.962649 0.403868 -1.324425 6 6 0 -1.233559 3.001043 -1.114641 7 1 0 -1.063549 2.650685 -2.113822 8 1 0 -1.158004 4.063751 -0.980561 9 6 0 0.737554 1.050022 -0.609160 10 1 0 1.023430 0.616320 -1.551600 11 6 0 0.855499 2.409626 -0.459216 12 1 0 1.411828 2.990883 -1.170084 13 1 0 0.736580 2.855656 0.508865 14 6 0 0.001055 0.268635 0.268927 15 1 0 -0.123658 0.588822 1.284986 16 1 0 -0.069636 -0.791256 0.111443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076017 0.000000 3 C 1.387123 2.117282 0.000000 4 H 2.136660 2.439638 1.073985 0.000000 5 H 2.132573 3.061030 1.072514 1.810760 0.000000 6 C 1.373095 2.107106 2.417380 3.381106 2.705716 7 H 2.123396 3.056291 2.699080 3.754908 2.545529 8 H 2.130438 2.437621 3.387372 4.260812 3.763037 9 C 2.964072 3.649105 2.809158 3.579544 2.867092 10 H 3.636262 4.479739 3.309658 4.130290 3.002234 11 C 2.823161 3.328753 3.299043 4.154249 3.565615 12 H 3.574271 4.126422 4.150173 5.089559 4.254828 13 H 2.857754 3.000489 3.539549 4.229295 4.081428 14 C 2.816763 3.328844 2.226882 2.627751 2.532428 15 H 2.890360 3.040750 2.547813 2.684207 3.197674 16 H 3.580703 4.142924 2.621442 2.787131 2.659612 6 7 8 9 10 6 C 0.000000 7 H 1.072389 0.000000 8 H 1.073795 1.813824 0.000000 9 C 2.819093 2.840793 3.579615 0.000000 10 H 3.312377 2.968201 4.119408 1.076111 0.000000 11 C 2.267933 2.545305 2.657466 1.372923 2.106526 12 H 2.645988 2.670930 2.791237 2.129841 2.436177 13 H 2.557021 3.187627 2.695799 2.123745 3.056538 14 C 3.302209 3.533417 4.160234 1.387095 2.116708 15 H 3.578952 4.084920 4.275244 2.131239 3.059867 16 H 4.152051 4.217419 5.093929 2.135680 2.437576 11 12 13 14 15 11 C 0.000000 12 H 1.073636 0.000000 13 H 1.072504 1.814695 0.000000 14 C 2.417459 3.386984 2.700230 0.000000 15 H 2.704869 3.762311 2.545763 1.072590 0.000000 16 H 3.380411 4.259299 3.756048 1.073857 1.812384 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 -1.451070 0.001238 -0.310601 2 1 0 -1.815227 -0.000816 -1.323121 3 6 0 -1.077932 1.216425 0.244553 4 1 0 -1.363966 2.134722 -0.233316 5 1 0 -0.908838 1.288036 1.301230 6 6 0 -1.109679 -1.200705 0.258765 7 1 0 -0.904541 -1.257475 1.309818 8 1 0 -1.396581 -2.125869 -0.204694 9 6 0 1.446710 -0.013583 0.312594 10 1 0 1.793306 -0.019987 1.331342 11 6 0 1.097935 -1.211332 -0.260703 12 1 0 1.363749 -2.139300 0.209312 13 1 0 0.905145 -1.266686 -1.314284 14 6 0 1.094191 1.206080 -0.246140 15 1 0 0.943121 1.278779 -1.305546 16 1 0 1.382908 2.119856 0.238447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5543547 3.5701577 2.2922335 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 226.6573385119 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000132 -0.000227 0.002246 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=4724506. 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) = -231.613141477 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0023 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 0.000123817 0.000201149 0.000163164 2 1 -0.000048212 -0.000077479 0.000002013 3 6 0.017313995 -0.005080829 0.005335337 4 1 0.000018159 -0.000007345 0.000067753 5 1 -0.000420294 0.000116344 -0.000436421 6 6 0.007353579 -0.002653368 0.002238806 7 1 0.000058064 0.000268239 -0.000081266 8 1 0.000460135 -0.000117956 0.000379916 9 6 0.000060715 0.000117534 -0.000348206 10 1 0.000190362 -0.000086760 0.000124509 11 6 -0.007753979 0.001916797 -0.002258943 12 1 -0.000048902 0.000022427 -0.000089158 13 1 -0.000160797 0.000319036 -0.000212469 14 6 -0.016949299 0.005224169 -0.005456482 15 1 -0.000257555 -0.000021667 0.000312178 16 1 0.000060214 -0.000140290 0.000259269 ------------------------------------------------------------------- Cartesian Forces: Max 0.017313995 RMS 0.004170812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009891744 RMS 0.001551446 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.12D-05 DEPred=-1.57D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 5.0454D+00 1.0230D-01 Trust test= 1.35D+00 RLast= 3.41D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01118 0.01326 0.01611 0.02030 0.02279 Eigenvalues --- 0.02897 0.03409 0.03514 0.03618 0.03860 Eigenvalues --- 0.04420 0.04605 0.05484 0.06800 0.07466 Eigenvalues --- 0.08537 0.08899 0.10914 0.12389 0.13082 Eigenvalues --- 0.14280 0.14797 0.15193 0.15433 0.16035 Eigenvalues --- 0.16414 0.32207 0.33495 0.33857 0.34834 Eigenvalues --- 0.35280 0.36518 0.36639 0.36972 0.36990 Eigenvalues --- 0.39324 0.41819 0.44194 0.47483 0.54406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.09372630D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74945 -0.67927 -0.15356 0.08338 Iteration 1 RMS(Cart)= 0.00302968 RMS(Int)= 0.00001730 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00001599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001599 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00002 -0.00024 0.00007 -0.00016 2.03321 R2 2.62128 0.00098 0.00041 0.00054 0.00096 2.62224 R3 2.59477 -0.00021 -0.00032 -0.00034 -0.00066 2.59412 R4 5.46199 -0.00349 -0.00127 -0.00002 -0.00125 5.46073 R5 2.02954 0.00004 -0.00030 0.00015 -0.00015 2.02939 R6 2.02676 0.00061 0.00005 0.00011 0.00018 2.02693 R7 4.20820 -0.00989 0.00000 0.00000 0.00000 4.20819 R8 5.02594 -0.00361 0.00673 0.00884 0.01560 5.04153 R9 2.02652 0.00014 -0.00002 -0.00004 -0.00007 2.02645 R10 2.02918 0.00035 0.00053 0.00008 0.00060 2.02978 R11 4.28577 -0.00500 0.00000 0.00000 0.00000 4.28577 R12 5.36832 -0.00194 0.00074 0.00388 0.00462 5.37295 R13 5.09432 -0.00203 -0.01369 -0.00798 -0.02167 5.07265 R14 2.03356 -0.00002 -0.00019 0.00004 -0.00015 2.03341 R15 2.59445 0.00017 -0.00080 -0.00039 -0.00119 2.59326 R16 2.62123 0.00034 0.00133 0.00012 0.00145 2.62268 R17 2.02888 0.00005 -0.00027 0.00022 -0.00005 2.02883 R18 2.02674 0.00008 -0.00037 -0.00015 -0.00051 2.02622 R19 2.02690 0.00044 0.00049 0.00036 0.00084 2.02774 R20 2.02930 0.00065 0.00057 0.00034 0.00089 2.03019 A1 2.05931 -0.00004 0.00127 -0.00050 0.00077 2.06008 A2 2.06311 0.00010 0.00042 0.00002 0.00043 2.06354 A3 1.52805 -0.00043 0.00143 -0.00110 0.00032 1.52836 A4 2.13414 -0.00016 -0.00114 0.00038 -0.00076 2.13338 A5 1.07893 -0.00166 0.00118 0.00032 0.00152 1.08045 A6 1.90043 0.00176 -0.00043 0.00032 -0.00010 1.90033 A7 2.09363 0.00013 0.00202 -0.00154 0.00047 2.09410 A8 2.08888 -0.00166 -0.00204 -0.00021 -0.00223 2.08665 A9 2.00786 0.00065 0.00120 -0.00052 0.00067 2.00852 A10 1.33156 -0.00180 -0.00147 -0.00292 -0.00437 1.32718 A11 2.09475 0.00037 0.00184 0.00093 0.00277 2.09752 A12 2.10457 0.00015 -0.00056 -0.00040 -0.00096 2.10362 A13 2.01365 -0.00068 -0.00047 0.00022 -0.00023 2.01342 A14 1.36034 -0.00085 -0.00030 -0.00094 -0.00125 1.35909 A15 1.23971 -0.00096 0.00170 0.00260 0.00429 1.24399 A16 1.50239 0.00001 0.00388 0.00226 0.00613 1.50852 A17 1.10887 -0.00067 -0.00104 -0.00137 -0.00241 1.10646 A18 1.89238 0.00061 -0.00068 -0.00025 -0.00092 1.89145 A19 2.06229 -0.00004 0.00103 0.00005 0.00108 2.06337 A20 2.05830 -0.00012 0.00005 -0.00011 -0.00006 2.05824 A21 2.13452 0.00014 -0.00053 0.00023 -0.00030 2.13422 A22 2.10405 0.00003 0.00157 -0.00114 0.00042 2.10447 A23 2.09543 -0.00046 -0.00018 0.00130 0.00111 2.09655 A24 2.01523 0.00014 0.00079 -0.00050 0.00027 2.01550 A25 1.33419 -0.00053 0.00454 0.00207 0.00662 1.34081 A26 2.08662 0.00052 0.00079 0.00026 0.00106 2.08768 A27 2.09222 -0.00028 -0.00057 -0.00026 -0.00081 2.09141 A28 2.01076 -0.00093 -0.00181 -0.00091 -0.00263 2.00812 A29 1.31472 -0.00105 -0.00030 -0.00026 -0.00058 1.31414 A30 1.24772 -0.00155 -0.00300 -0.00102 -0.00404 1.24368 D1 0.24864 0.00105 -0.00356 0.00278 -0.00079 0.24786 D2 2.91866 -0.00088 -0.00043 -0.00278 -0.00320 2.91546 D3 3.13976 0.00058 -0.00099 0.00231 0.00133 3.14109 D4 -0.47341 -0.00134 0.00214 -0.00325 -0.00109 -0.47449 D5 1.47288 -0.00076 -0.00168 0.00189 0.00021 1.47309 D6 -2.14029 -0.00269 0.00146 -0.00366 -0.00220 -2.14249 D7 -2.95966 0.00058 0.00259 0.00021 0.00281 -2.95685 D8 -0.22991 0.00000 0.00487 0.00233 0.00720 -0.22271 D9 0.43293 0.00107 -0.00010 0.00075 0.00065 0.43358 D10 -3.12050 0.00049 0.00218 0.00287 0.00504 -3.11546 D11 1.62010 0.00003 0.00094 0.00135 0.00231 1.62241 D12 -1.93333 -0.00055 0.00322 0.00347 0.00670 -1.92663 D13 3.11387 0.00007 -0.00115 -0.00019 -0.00133 3.11255 D14 0.95371 -0.00085 -0.00122 -0.00020 -0.00142 0.95229 D15 -1.09172 0.00027 -0.00023 -0.00053 -0.00076 -1.09248 D16 2.15173 0.00277 -0.00067 0.00120 0.00053 2.15226 D17 -1.43928 0.00084 0.00259 -0.00437 -0.00178 -1.44105 D18 -0.83397 0.00012 -0.00340 0.00103 -0.00239 -0.83635 D19 -1.30974 0.00119 -0.00055 -0.00010 -0.00066 -1.31040 D20 2.22318 0.00156 -0.00265 -0.00196 -0.00463 2.21855 D21 1.48227 -0.00096 -0.00085 -0.00055 -0.00139 1.48088 D22 -2.05302 -0.00129 0.00182 0.00164 0.00349 -2.04953 D23 -3.12448 -0.00006 -0.00168 -0.00086 -0.00254 -3.12703 D24 -0.95623 0.00016 -0.00253 -0.00168 -0.00422 -0.96045 D25 1.09627 0.00000 -0.00298 -0.00149 -0.00448 1.09179 D26 0.87018 -0.00038 0.00132 -0.00214 -0.00081 0.86937 D27 -1.43985 0.00026 0.00127 -0.00105 0.00022 -1.43962 D28 2.10832 0.00102 -0.00502 0.00004 -0.00498 2.10334 D29 -0.22994 -0.00020 0.00496 0.00092 0.00589 -0.22406 D30 -2.96496 0.00057 -0.00133 0.00201 0.00068 -2.96428 D31 -3.11381 -0.00007 0.00250 0.00017 0.00267 -3.11114 D32 0.43436 0.00070 -0.00379 0.00126 -0.00254 0.43181 D33 -1.69706 -0.00067 0.00041 0.00031 0.00071 -1.69635 D34 1.91716 0.00121 0.00430 0.00271 0.00701 1.92417 D35 2.92010 -0.00098 -0.00386 -0.00221 -0.00608 2.91402 D36 0.25113 0.00089 0.00003 0.00019 0.00022 0.25136 D37 -0.47866 -0.00110 -0.00127 -0.00143 -0.00270 -0.48136 D38 3.13556 0.00077 0.00262 0.00096 0.00360 3.13916 D39 -2.12178 -0.00089 0.00208 -0.00032 0.00176 -2.12003 D40 1.40658 -0.00014 -0.00410 0.00088 -0.00322 1.40336 D41 1.34079 -0.00046 0.00127 0.00058 0.00187 1.34266 D42 -2.25227 -0.00210 -0.00220 -0.00156 -0.00372 -2.25599 D43 -1.49918 0.00062 -0.00031 -0.00168 -0.00200 -1.50119 D44 2.09542 0.00205 0.00284 0.00032 0.00309 2.09851 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.011668 0.001800 NO RMS Displacement 0.003030 0.001200 NO Predicted change in Energy=-1.073745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953464 2.234465 -0.229959 2 1 0 -2.254339 2.679236 0.702391 3 6 0 -2.054178 0.856401 -0.357667 4 1 0 -2.626325 0.291813 0.354490 5 1 0 -1.964308 0.406937 -1.327405 6 6 0 -1.234244 3.000992 -1.112904 7 1 0 -1.063833 2.654246 -2.113238 8 1 0 -1.154856 4.063172 -0.974387 9 6 0 0.738339 1.049541 -0.609538 10 1 0 1.027883 0.612729 -1.549329 11 6 0 0.856016 2.408802 -0.462033 12 1 0 1.411010 2.989444 -1.174404 13 1 0 0.733865 2.857822 0.503959 14 6 0 0.000325 0.269667 0.269833 15 1 0 -0.124073 0.589950 1.286367 16 1 0 -0.067141 -0.791391 0.115602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075930 0.000000 3 C 1.387628 2.118140 0.000000 4 H 2.137338 2.441147 1.073908 0.000000 5 H 2.131751 3.060643 1.072608 1.811158 0.000000 6 C 1.372747 2.106992 2.417012 3.380944 2.703355 7 H 2.124712 3.057074 2.700937 3.756614 2.545345 8 H 2.129817 2.436335 3.387109 4.260784 3.761368 9 C 2.965456 3.651464 2.810497 3.581126 2.869247 10 H 3.641318 4.484828 3.313387 4.132886 3.007459 11 C 2.824435 3.332166 3.300011 4.156326 3.565187 12 H 3.575144 4.129573 4.150236 5.090658 4.252708 13 H 2.854636 3.000105 3.538540 4.230557 4.079322 14 C 2.815584 3.328159 2.226880 2.628107 2.535705 15 H 2.889696 3.040424 2.549343 2.686734 3.201838 16 H 3.582377 4.144081 2.624408 2.789233 2.667865 6 7 8 9 10 6 C 0.000000 7 H 1.072354 0.000000 8 H 1.074111 1.813930 0.000000 9 C 2.820039 2.843240 3.577607 0.000000 10 H 3.318356 2.976754 4.123162 1.076033 0.000000 11 C 2.267931 2.544119 2.653875 1.372296 2.106568 12 H 2.645994 2.668074 2.788650 2.129503 2.436418 13 H 2.551117 3.181648 2.684333 2.123623 3.056613 14 C 3.300949 3.535206 4.156105 1.387863 2.117291 15 H 3.578003 4.086782 4.270456 2.132941 3.060833 16 H 4.153736 4.222977 5.092934 2.136272 2.437750 11 12 13 14 15 11 C 0.000000 12 H 1.073609 0.000000 13 H 1.072232 1.814594 0.000000 14 C 2.417382 3.387188 2.700267 0.000000 15 H 2.706603 3.764233 2.547835 1.073032 0.000000 16 H 3.380402 4.259549 3.756219 1.074329 1.811638 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 -1.451455 -0.001670 -0.310585 2 1 0 -1.817392 -0.003520 -1.322371 3 6 0 -1.081162 1.213952 0.246783 4 1 0 -1.370092 2.132545 -0.228595 5 1 0 -0.913888 1.282184 1.304068 6 6 0 -1.106889 -1.202899 0.257532 7 1 0 -0.901803 -1.263129 1.308367 8 1 0 -1.387702 -2.128163 -0.210173 9 6 0 1.447913 -0.010151 0.311927 10 1 0 1.799957 -0.013674 1.328736 11 6 0 1.101425 -1.208970 -0.259015 12 1 0 1.368761 -2.135845 0.212228 13 1 0 0.903808 -1.266682 -1.311297 14 6 0 1.090081 1.208360 -0.247852 15 1 0 0.938363 1.280916 -1.307623 16 1 0 1.380510 2.123632 0.233924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5549650 3.5685356 2.2915360 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 226.6366561130 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000076 -0.000235 -0.001228 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.613157673 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0023 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 0.000096145 0.000109050 -0.000184867 2 1 0.000108331 -0.000114173 0.000109596 3 6 0.017714002 -0.004995629 0.005348729 4 1 -0.000027887 -0.000018884 0.000074427 5 1 -0.000314549 -0.000073672 -0.000289247 6 6 0.007191780 -0.002007365 0.002314992 7 1 -0.000041196 0.000101293 -0.000002406 8 1 0.000270702 -0.000286449 0.000192179 9 6 -0.000032253 -0.000136937 0.000106335 10 1 0.000045212 -0.000023991 0.000025965 11 6 -0.007678634 0.002034327 -0.002282950 12 1 0.000029727 0.000019322 -0.000066530 13 1 0.000020577 0.000273684 -0.000011965 14 6 -0.017096250 0.004798018 -0.005395053 15 1 -0.000258305 0.000148459 -0.000076748 16 1 -0.000027401 0.000172946 0.000137543 ------------------------------------------------------------------- Cartesian Forces: Max 0.017714002 RMS 0.004188112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010068907 RMS 0.001564707 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 5.0454D+00 1.1184D-01 Trust test= 1.51D+00 RLast= 3.73D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00856 0.01334 0.01512 0.02016 0.02280 Eigenvalues --- 0.02890 0.03125 0.03476 0.03621 0.03703 Eigenvalues --- 0.04397 0.04633 0.05248 0.06861 0.06961 Eigenvalues --- 0.08531 0.09440 0.10900 0.12374 0.13025 Eigenvalues --- 0.14260 0.14745 0.15217 0.15295 0.15466 Eigenvalues --- 0.17212 0.32194 0.33635 0.33800 0.35156 Eigenvalues --- 0.35606 0.36518 0.36645 0.36973 0.37172 Eigenvalues --- 0.39682 0.41721 0.44236 0.48554 0.55901 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.32514896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91417 -1.17436 0.08955 0.19687 -0.02623 Iteration 1 RMS(Cart)= 0.00294209 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000723 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00002 0.00000 -0.00001 -0.00002 2.03319 R2 2.62224 0.00096 0.00077 0.00006 0.00084 2.62307 R3 2.59412 -0.00038 -0.00032 -0.00058 -0.00090 2.59322 R4 5.46073 -0.00355 -0.00160 -0.00217 -0.00377 5.45696 R5 2.02939 0.00007 0.00007 0.00014 0.00022 2.02961 R6 2.02693 0.00061 0.00040 0.00027 0.00067 2.02760 R7 4.20819 -0.01007 0.00000 0.00000 0.00000 4.20820 R8 5.04153 -0.00383 0.00983 0.00297 0.01280 5.05433 R9 2.02645 0.00005 -0.00013 -0.00004 -0.00017 2.02628 R10 2.02978 0.00010 0.00028 -0.00046 -0.00017 2.02961 R11 4.28577 -0.00487 0.00000 0.00000 0.00000 4.28576 R12 5.37295 -0.00183 0.00279 0.00211 0.00490 5.37784 R13 5.07265 -0.00182 -0.01269 -0.00533 -0.01801 5.05464 R14 2.03341 0.00000 -0.00003 -0.00006 -0.00009 2.03332 R15 2.59326 0.00034 -0.00038 -0.00008 -0.00048 2.59278 R16 2.62268 0.00009 0.00054 0.00010 0.00063 2.62331 R17 2.02883 0.00007 0.00012 0.00012 0.00024 2.02906 R18 2.02622 0.00013 -0.00014 0.00020 0.00005 2.02628 R19 2.02774 0.00014 0.00061 -0.00031 0.00030 2.02803 R20 2.03019 0.00044 0.00036 -0.00039 -0.00003 2.03016 A1 2.06008 -0.00008 0.00007 -0.00036 -0.00029 2.05978 A2 2.06354 0.00002 0.00021 -0.00026 -0.00004 2.06350 A3 1.52836 -0.00047 -0.00098 -0.00181 -0.00278 1.52558 A4 2.13338 -0.00006 -0.00012 0.00020 0.00009 2.13346 A5 1.08045 -0.00174 0.00110 0.00018 0.00128 1.08173 A6 1.90033 0.00183 0.00053 0.00004 0.00057 1.90090 A7 2.09410 0.00007 -0.00057 0.00015 -0.00043 2.09367 A8 2.08665 -0.00158 -0.00044 0.00041 -0.00003 2.08662 A9 2.00852 0.00061 -0.00014 -0.00008 -0.00022 2.00830 A10 1.32718 -0.00180 -0.00415 -0.00087 -0.00502 1.32217 A11 2.09752 0.00019 0.00213 -0.00065 0.00147 2.09899 A12 2.10362 0.00029 -0.00037 0.00021 -0.00016 2.10345 A13 2.01342 -0.00062 -0.00028 0.00077 0.00047 2.01389 A14 1.35909 -0.00081 -0.00102 0.00004 -0.00098 1.35811 A15 1.24399 -0.00092 0.00403 0.00129 0.00533 1.24932 A16 1.50852 -0.00006 0.00335 0.00099 0.00435 1.51287 A17 1.10646 -0.00065 -0.00142 -0.00125 -0.00267 1.10378 A18 1.89145 0.00066 -0.00009 -0.00018 -0.00027 1.89118 A19 2.06337 -0.00009 0.00052 -0.00037 0.00016 2.06353 A20 2.05824 -0.00020 -0.00004 -0.00031 -0.00036 2.05788 A21 2.13422 0.00026 -0.00001 0.00057 0.00055 2.13477 A22 2.10447 0.00003 -0.00059 0.00000 -0.00058 2.10389 A23 2.09655 -0.00043 0.00151 0.00047 0.00199 2.09853 A24 2.01550 0.00012 -0.00030 -0.00029 -0.00059 2.01491 A25 1.34081 -0.00061 0.00288 0.00179 0.00465 1.34546 A26 2.08768 0.00039 0.00129 -0.00044 0.00086 2.08854 A27 2.09141 -0.00022 -0.00004 0.00027 0.00023 2.09164 A28 2.00812 -0.00086 -0.00189 0.00033 -0.00156 2.00656 A29 1.31414 -0.00100 -0.00046 0.00136 0.00091 1.31505 A30 1.24368 -0.00150 -0.00068 -0.00071 -0.00139 1.24229 D1 0.24786 0.00114 -0.00058 0.00011 -0.00047 0.24739 D2 2.91546 -0.00082 -0.00337 0.00123 -0.00214 2.91332 D3 3.14109 0.00057 0.00024 -0.00187 -0.00163 3.13945 D4 -0.47449 -0.00138 -0.00255 -0.00075 -0.00331 -0.47780 D5 1.47309 -0.00077 -0.00113 -0.00194 -0.00307 1.47002 D6 -2.14249 -0.00272 -0.00392 -0.00082 -0.00474 -2.14723 D7 -2.95685 0.00047 0.00056 -0.00129 -0.00073 -2.95757 D8 -0.22271 -0.00006 0.00463 -0.00018 0.00446 -0.21825 D9 0.43358 0.00105 -0.00023 0.00071 0.00048 0.43406 D10 -3.11546 0.00052 0.00383 0.00182 0.00566 -3.10980 D11 1.62241 -0.00004 0.00135 0.00098 0.00232 1.62473 D12 -1.92663 -0.00057 0.00541 0.00209 0.00750 -1.91913 D13 3.11255 0.00001 0.00008 -0.00044 -0.00037 3.11218 D14 0.95229 -0.00092 -0.00022 -0.00114 -0.00136 0.95093 D15 -1.09248 0.00012 0.00002 -0.00137 -0.00136 -1.09384 D16 2.15226 0.00283 0.00097 0.00078 0.00176 2.15402 D17 -1.44105 0.00087 -0.00179 0.00190 0.00011 -1.44094 D18 -0.83635 0.00024 -0.00023 -0.00028 -0.00051 -0.83686 D19 -1.31040 0.00131 0.00009 0.00005 0.00015 -1.31025 D20 2.21855 0.00163 -0.00372 -0.00090 -0.00462 2.21392 D21 1.48088 -0.00099 -0.00125 0.00054 -0.00072 1.48016 D22 -2.04953 -0.00133 0.00318 0.00129 0.00446 -2.04507 D23 -3.12703 0.00000 -0.00212 -0.00058 -0.00268 -3.12971 D24 -0.96045 0.00020 -0.00308 -0.00114 -0.00421 -0.96466 D25 1.09179 0.00016 -0.00321 -0.00056 -0.00378 1.08802 D26 0.86937 -0.00042 -0.00187 -0.00143 -0.00330 0.86607 D27 -1.43962 0.00026 0.00094 0.00000 0.00094 -1.43869 D28 2.10334 0.00104 -0.00083 -0.00046 -0.00129 2.10205 D29 -0.22406 -0.00025 0.00401 0.00066 0.00467 -0.21938 D30 -2.96428 0.00053 0.00224 0.00021 0.00245 -2.96184 D31 -3.11114 -0.00008 0.00187 0.00121 0.00309 -3.10805 D32 0.43181 0.00071 0.00011 0.00075 0.00086 0.43268 D33 -1.69635 -0.00065 0.00082 0.00223 0.00306 -1.69329 D34 1.92417 0.00119 0.00282 0.00176 0.00458 1.92875 D35 2.91402 -0.00087 -0.00312 0.00127 -0.00185 2.91217 D36 0.25136 0.00097 -0.00112 0.00079 -0.00033 0.25103 D37 -0.48136 -0.00103 -0.00091 0.00072 -0.00020 -0.48157 D38 3.13916 0.00081 0.00108 0.00024 0.00131 3.14047 D39 -2.12003 -0.00083 0.00047 -0.00007 0.00044 -2.11959 D40 1.40336 -0.00007 -0.00111 -0.00056 -0.00165 1.40172 D41 1.34266 -0.00053 0.00073 -0.00061 0.00011 1.34277 D42 -2.25599 -0.00214 -0.00074 -0.00016 -0.00090 -2.25689 D43 -1.50119 0.00066 -0.00085 0.00000 -0.00085 -1.50204 D44 2.09851 0.00210 0.00023 -0.00025 -0.00001 2.09849 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.011907 0.001800 NO RMS Displacement 0.002941 0.001200 NO Predicted change in Energy=-4.970735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953934 2.233791 -0.230051 2 1 0 -2.254180 2.676665 0.703394 3 6 0 -2.054227 0.855451 -0.359899 4 1 0 -2.625273 0.289768 0.352445 5 1 0 -1.967028 0.407621 -1.331026 6 6 0 -1.235040 3.001700 -1.111319 7 1 0 -1.063860 2.658135 -2.112522 8 1 0 -1.151858 4.062874 -0.968086 9 6 0 0.738688 1.049203 -0.608888 10 1 0 1.030681 0.610020 -1.546762 11 6 0 0.856129 2.408538 -0.464269 12 1 0 1.409751 2.987545 -1.179223 13 1 0 0.733975 2.861531 0.499899 14 6 0 -0.000321 0.270427 0.271150 15 1 0 -0.126450 0.591648 1.287341 16 1 0 -0.066375 -0.791089 0.119595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075920 0.000000 3 C 1.388071 2.118347 0.000000 4 H 2.137574 2.440933 1.074023 0.000000 5 H 2.132420 3.061026 1.072960 1.811422 0.000000 6 C 1.372271 2.106532 2.417041 3.380818 2.704315 7 H 2.125088 3.057219 2.702256 3.758089 2.547796 8 H 2.129218 2.435269 3.386994 4.260409 3.762592 9 C 2.965970 3.650750 2.810678 3.580103 2.872980 10 H 3.643938 4.486037 3.314443 4.132257 3.012269 11 C 2.825216 3.333069 3.300476 4.156485 3.567233 12 H 3.575395 4.131015 4.149248 5.089737 4.252257 13 H 2.855125 3.000776 3.540858 4.233232 4.082814 14 C 2.814712 3.325161 2.226882 2.626282 2.540419 15 H 2.887699 3.035709 2.549375 2.685010 3.205845 16 H 3.582601 4.141573 2.625369 2.787549 2.674638 6 7 8 9 10 6 C 0.000000 7 H 1.072262 0.000000 8 H 1.074023 1.814047 0.000000 9 C 2.821397 2.845832 3.575668 0.000000 10 H 3.323136 2.983616 4.125596 1.075988 0.000000 11 C 2.267929 2.542714 2.650032 1.372041 2.106401 12 H 2.645700 2.664265 2.786171 2.129032 2.435448 13 H 2.548075 3.177785 2.674803 2.124608 3.057148 14 C 3.300849 3.537536 4.152638 1.388198 2.117331 15 H 3.576436 4.087564 4.264719 2.133894 3.061279 16 H 4.155259 4.227821 5.091393 2.136701 2.437905 11 12 13 14 15 11 C 0.000000 12 H 1.073735 0.000000 13 H 1.072260 1.814388 0.000000 14 C 2.417822 3.387420 2.702838 0.000000 15 H 2.708263 3.766189 2.552012 1.073189 0.000000 16 H 3.380758 4.259572 3.758567 1.074314 1.810857 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 -1.451537 -0.002765 -0.310395 2 1 0 -1.816158 -0.003354 -1.322648 3 6 0 -1.082332 1.212788 0.248941 4 1 0 -1.370920 2.131636 -0.226411 5 1 0 -0.918295 1.280385 1.307131 6 6 0 -1.106219 -1.204124 0.255837 7 1 0 -0.901491 -1.267355 1.306472 8 1 0 -1.381707 -2.128747 -0.216080 9 6 0 1.448548 -0.008141 0.311257 10 1 0 1.803849 -0.009308 1.326890 11 6 0 1.103002 -1.208296 -0.256830 12 1 0 1.370512 -2.133677 0.217529 13 1 0 0.903948 -1.270430 -1.308618 14 6 0 1.088028 1.209469 -0.249585 15 1 0 0.934251 1.281402 -1.309261 16 1 0 1.379064 2.125869 0.229641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5541385 3.5682253 2.2910040 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 226.6218651039 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000042 -0.000553 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.613166624 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0023 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 0.000102794 -0.000140108 -0.000142865 2 1 0.000143314 -0.000124234 0.000135498 3 6 0.017771259 -0.005048966 0.005450322 4 1 -0.000089577 0.000045550 -0.000037199 5 1 -0.000111543 -0.000017338 -0.000025345 6 6 0.007279823 -0.001823085 0.002229818 7 1 -0.000127479 0.000048173 -0.000041998 8 1 0.000073055 -0.000188907 0.000047388 9 6 -0.000020548 -0.000165376 0.000312653 10 1 -0.000045222 0.000010643 -0.000044833 11 6 -0.007479985 0.002133228 -0.002287772 12 1 0.000051219 -0.000024904 0.000013877 13 1 0.000042897 0.000078343 0.000014860 14 6 -0.017378135 0.004796507 -0.005415695 15 1 -0.000204619 0.000267323 -0.000217299 16 1 -0.000007251 0.000153151 0.000008591 ------------------------------------------------------------------- Cartesian Forces: Max 0.017771259 RMS 0.004215291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010181436 RMS 0.001574156 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -8.95D-06 DEPred=-4.97D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 5.0454D+00 9.4851D-02 Trust test= 1.80D+00 RLast= 3.16D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00673 0.01326 0.01512 0.02018 0.02299 Eigenvalues --- 0.02728 0.02900 0.03512 0.03593 0.03656 Eigenvalues --- 0.04445 0.04650 0.05088 0.06845 0.07045 Eigenvalues --- 0.08574 0.09554 0.10919 0.12364 0.12887 Eigenvalues --- 0.14266 0.14734 0.15205 0.15267 0.15482 Eigenvalues --- 0.17144 0.32317 0.33339 0.33836 0.34702 Eigenvalues --- 0.35330 0.36518 0.36673 0.36973 0.37048 Eigenvalues --- 0.40291 0.42020 0.44325 0.48239 0.56328 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.44193954D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36764 -0.20956 -0.33115 0.16164 0.01142 Iteration 1 RMS(Cart)= 0.00178266 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00003 -0.00002 0.00006 0.00005 2.03324 R2 2.62307 0.00082 0.00023 0.00015 0.00038 2.62346 R3 2.59322 -0.00026 -0.00039 0.00010 -0.00028 2.59293 R4 5.45696 -0.00363 -0.00204 -0.00310 -0.00514 5.45182 R5 2.02961 0.00000 0.00012 -0.00005 0.00006 2.02967 R6 2.02760 0.00045 0.00034 -0.00015 0.00019 2.02780 R7 4.20820 -0.01018 0.00000 0.00000 0.00000 4.20820 R8 5.05433 -0.00397 0.00475 0.00270 0.00745 5.06179 R9 2.02628 0.00007 -0.00002 -0.00010 -0.00013 2.02615 R10 2.02961 0.00009 -0.00008 -0.00012 -0.00020 2.02941 R11 4.28576 -0.00480 0.00000 0.00000 0.00000 4.28576 R12 5.37784 -0.00180 0.00160 0.00220 0.00381 5.38165 R13 5.05464 -0.00163 -0.00715 -0.00307 -0.01022 5.04442 R14 2.03332 0.00002 -0.00005 0.00006 0.00001 2.03333 R15 2.59278 0.00031 -0.00022 0.00004 -0.00019 2.59260 R16 2.62331 0.00003 0.00007 -0.00003 0.00004 2.62335 R17 2.02906 0.00000 0.00013 -0.00005 0.00008 2.02915 R18 2.02628 0.00002 0.00006 -0.00007 -0.00001 2.02627 R19 2.02803 0.00009 0.00024 -0.00013 0.00011 2.02814 R20 2.03016 0.00051 -0.00004 -0.00008 -0.00012 2.03003 A1 2.05978 -0.00009 -0.00031 -0.00053 -0.00085 2.05894 A2 2.06350 0.00001 0.00000 0.00012 0.00012 2.06362 A3 1.52558 -0.00045 -0.00137 -0.00185 -0.00322 1.52236 A4 2.13346 -0.00004 0.00014 0.00040 0.00054 2.13400 A5 1.08173 -0.00177 0.00047 0.00095 0.00142 1.08315 A6 1.90090 0.00183 0.00024 0.00075 0.00098 1.90189 A7 2.09367 0.00010 -0.00048 -0.00009 -0.00057 2.09310 A8 2.08662 -0.00168 0.00009 -0.00029 -0.00019 2.08642 A9 2.00830 0.00066 -0.00020 -0.00005 -0.00025 2.00805 A10 1.32217 -0.00171 -0.00237 -0.00098 -0.00334 1.31882 A11 2.09899 0.00017 0.00081 -0.00007 0.00073 2.09972 A12 2.10345 0.00028 -0.00008 -0.00002 -0.00010 2.10335 A13 2.01389 -0.00059 0.00016 0.00032 0.00048 2.01437 A14 1.35811 -0.00082 -0.00033 -0.00100 -0.00133 1.35679 A15 1.24932 -0.00099 0.00259 0.00093 0.00352 1.25285 A16 1.51287 -0.00011 0.00163 0.00027 0.00190 1.51477 A17 1.10378 -0.00062 -0.00109 -0.00008 -0.00117 1.10262 A18 1.89118 0.00067 -0.00016 -0.00002 -0.00018 1.89099 A19 2.06353 -0.00011 -0.00003 -0.00001 -0.00004 2.06348 A20 2.05788 -0.00021 -0.00012 -0.00004 -0.00016 2.05773 A21 2.13477 0.00028 0.00025 0.00010 0.00034 2.13511 A22 2.10389 0.00007 -0.00047 0.00003 -0.00043 2.10346 A23 2.09853 -0.00050 0.00091 0.00002 0.00093 2.09946 A24 2.01491 0.00015 -0.00031 -0.00005 -0.00035 2.01456 A25 1.34546 -0.00061 0.00150 0.00066 0.00216 1.34762 A26 2.08854 0.00034 0.00064 -0.00045 0.00019 2.08874 A27 2.09164 -0.00029 0.00016 -0.00004 0.00013 2.09177 A28 2.00656 -0.00076 -0.00069 0.00043 -0.00025 2.00631 A29 1.31505 -0.00099 0.00045 0.00049 0.00093 1.31598 A30 1.24229 -0.00158 0.00009 -0.00047 -0.00037 1.24191 D1 0.24739 0.00120 0.00008 0.00219 0.00227 0.24966 D2 2.91332 -0.00077 -0.00136 0.00118 -0.00019 2.91314 D3 3.13945 0.00064 -0.00069 0.00210 0.00142 3.14087 D4 -0.47780 -0.00133 -0.00213 0.00110 -0.00104 -0.47884 D5 1.47002 -0.00068 -0.00119 0.00079 -0.00041 1.46962 D6 -2.14723 -0.00266 -0.00264 -0.00022 -0.00286 -2.15009 D7 -2.95757 0.00048 -0.00073 -0.00057 -0.00130 -2.95888 D8 -0.21825 -0.00006 0.00183 0.00016 0.00199 -0.21626 D9 0.43406 0.00105 0.00008 -0.00040 -0.00032 0.43374 D10 -3.10980 0.00052 0.00265 0.00033 0.00298 -3.10683 D11 1.62473 -0.00005 0.00079 0.00118 0.00197 1.62670 D12 -1.91913 -0.00059 0.00335 0.00191 0.00526 -1.91387 D13 3.11218 -0.00002 0.00027 -0.00025 0.00002 3.11220 D14 0.95093 -0.00094 -0.00008 -0.00046 -0.00053 0.95039 D15 -1.09384 0.00007 -0.00019 -0.00070 -0.00090 -1.09473 D16 2.15402 0.00285 0.00089 -0.00061 0.00029 2.15431 D17 -1.44094 0.00086 -0.00057 -0.00157 -0.00213 -1.44308 D18 -0.83686 0.00024 0.00009 -0.00030 -0.00022 -0.83708 D19 -1.31025 0.00136 0.00006 0.00023 0.00030 -1.30996 D20 2.21392 0.00169 -0.00231 -0.00039 -0.00271 2.21122 D21 1.48016 -0.00102 -0.00022 -0.00128 -0.00150 1.47866 D22 -2.04507 -0.00138 0.00238 -0.00067 0.00171 -2.04336 D23 -3.12971 0.00003 -0.00133 0.00011 -0.00122 -3.13093 D24 -0.96466 0.00023 -0.00197 -0.00005 -0.00202 -0.96667 D25 1.08802 0.00021 -0.00175 0.00006 -0.00169 1.08633 D26 0.86607 -0.00037 -0.00163 -0.00029 -0.00192 0.86414 D27 -1.43869 0.00024 0.00051 -0.00068 -0.00017 -1.43886 D28 2.10205 0.00102 0.00018 -0.00068 -0.00051 2.10154 D29 -0.21938 -0.00031 0.00190 -0.00037 0.00154 -0.21785 D30 -2.96184 0.00047 0.00157 -0.00036 0.00120 -2.96064 D31 -3.10805 -0.00012 0.00146 -0.00057 0.00090 -3.10716 D32 0.43268 0.00066 0.00113 -0.00057 0.00056 0.43324 D33 -1.69329 -0.00069 0.00138 0.00082 0.00220 -1.69109 D34 1.92875 0.00118 0.00127 0.00084 0.00211 1.93086 D35 2.91217 -0.00085 -0.00043 0.00052 0.00010 2.91227 D36 0.25103 0.00101 -0.00054 0.00054 0.00001 0.25103 D37 -0.48157 -0.00102 0.00002 0.00073 0.00075 -0.48082 D38 3.14047 0.00084 -0.00009 0.00075 0.00066 3.14113 D39 -2.11959 -0.00081 -0.00004 0.00030 0.00028 -2.11931 D40 1.40172 -0.00006 -0.00030 0.00028 -0.00001 1.40171 D41 1.34277 -0.00051 0.00008 -0.00038 -0.00031 1.34247 D42 -2.25689 -0.00218 0.00039 -0.00051 -0.00013 -2.25701 D43 -1.50204 0.00062 -0.00044 -0.00007 -0.00052 -1.50256 D44 2.09849 0.00212 -0.00089 0.00017 -0.00072 2.09777 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.006427 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-2.610043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953504 2.232835 -0.230109 2 1 0 -2.252180 2.674045 0.704656 3 6 0 -2.054362 0.854445 -0.361151 4 1 0 -2.626131 0.288933 0.350797 5 1 0 -1.969155 0.407710 -1.333073 6 6 0 -1.235479 3.001861 -1.110879 7 1 0 -1.064559 2.660205 -2.112707 8 1 0 -1.149968 4.062341 -0.964685 9 6 0 0.738813 1.049294 -0.608363 10 1 0 1.031917 0.608940 -1.545348 11 6 0 0.856158 2.408707 -0.465342 12 1 0 1.409610 2.986593 -1.181401 13 1 0 0.734129 2.863712 0.497890 14 6 0 -0.000590 0.271186 0.271967 15 1 0 -0.128103 0.593531 1.287689 16 1 0 -0.065919 -0.790511 0.121836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075946 0.000000 3 C 1.388273 2.118022 0.000000 4 H 2.137437 2.440044 1.074055 0.000000 5 H 2.132570 3.060836 1.073063 1.811393 0.000000 6 C 1.372121 2.106493 2.417448 3.380886 2.705045 7 H 2.125334 3.057478 2.703411 3.759029 2.549482 8 H 2.128935 2.434941 3.387149 4.260066 3.763390 9 C 2.965201 3.648270 2.810855 3.580641 2.875748 10 H 3.644122 4.484693 3.314771 4.132685 3.015292 11 C 2.824972 3.331826 3.301168 4.157628 3.569221 12 H 3.575422 4.130811 4.149453 5.090403 4.253197 13 H 2.855059 2.999462 3.542708 4.235856 4.085598 14 C 2.813186 3.321236 2.226883 2.626784 2.543627 15 H 2.884981 3.029879 2.548965 2.685273 3.208176 16 H 3.581545 4.137942 2.625464 2.787886 2.678582 6 7 8 9 10 6 C 0.000000 7 H 1.072195 0.000000 8 H 1.073919 1.814176 0.000000 9 C 2.821856 2.847848 3.573921 0.000000 10 H 3.325044 2.987441 4.125987 1.075994 0.000000 11 C 2.267928 2.542876 2.647336 1.371943 2.106292 12 H 2.646073 2.663714 2.784895 2.128724 2.434819 13 H 2.546876 3.176777 2.669393 2.125071 3.057367 14 C 3.300575 3.539225 4.150088 1.388218 2.117257 15 H 3.574838 4.087883 4.260286 2.134075 3.061369 16 H 4.155664 4.230593 5.089780 2.136743 2.437870 11 12 13 14 15 11 C 0.000000 12 H 1.073778 0.000000 13 H 1.072257 1.814219 0.000000 14 C 2.417982 3.387384 2.704079 0.000000 15 H 2.708644 3.766658 2.553615 1.073246 0.000000 16 H 3.380829 4.259357 3.759633 1.074248 1.810705 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 -1.450702 -0.005569 -0.310604 2 1 0 -1.812866 -0.005741 -1.323766 3 6 0 -1.085120 1.210756 0.249936 4 1 0 -1.376472 2.128872 -0.225219 5 1 0 -0.923872 1.278283 1.308664 6 6 0 -1.103910 -1.206614 0.255030 7 1 0 -0.900306 -1.271089 1.305740 8 1 0 -1.374449 -2.131190 -0.219596 9 6 0 1.448592 -0.004757 0.311093 10 1 0 1.805079 -0.004096 1.326317 11 6 0 1.105803 -1.206283 -0.255526 12 1 0 1.375470 -2.130289 0.220387 13 1 0 0.906590 -1.271068 -1.307121 14 6 0 1.084823 1.211602 -0.250417 15 1 0 0.929498 1.282443 -1.309998 16 1 0 1.374407 2.129062 0.227514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5531666 3.5690311 2.2911144 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 226.6225962300 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000040 0.000090 -0.001116 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.613170189 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0023 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 0.000027483 -0.000185920 -0.000127835 2 1 0.000134994 -0.000062430 0.000096082 3 6 0.017736512 -0.004898960 0.005422581 4 1 -0.000021319 0.000022383 -0.000021425 5 1 0.000035407 -0.000036267 0.000051460 6 6 0.007344575 -0.001854300 0.002370776 7 1 -0.000160436 0.000019831 -0.000078833 8 1 -0.000051165 -0.000098037 -0.000038222 9 6 0.000061708 -0.000158870 0.000301240 10 1 -0.000073398 0.000026971 -0.000053543 11 6 -0.007363740 0.002115932 -0.002310571 12 1 0.000036148 -0.000021996 0.000027609 13 1 0.000033227 -0.000004554 0.000040300 14 6 -0.017589696 0.004765572 -0.005406359 15 1 -0.000163217 0.000265676 -0.000256655 16 1 0.000012915 0.000104967 -0.000016605 ------------------------------------------------------------------- Cartesian Forces: Max 0.017736512 RMS 0.004224954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010240222 RMS 0.001579372 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -3.56D-06 DEPred=-2.61D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D+00 5.7238D-02 Trust test= 1.37D+00 RLast= 1.91D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00565 0.01382 0.01506 0.02007 0.02313 Eigenvalues --- 0.02556 0.02904 0.03528 0.03583 0.03733 Eigenvalues --- 0.04505 0.04664 0.04863 0.06350 0.07310 Eigenvalues --- 0.08442 0.08700 0.10953 0.12300 0.12910 Eigenvalues --- 0.14319 0.14814 0.15234 0.15418 0.15823 Eigenvalues --- 0.16520 0.32426 0.33259 0.33910 0.34416 Eigenvalues --- 0.35255 0.36518 0.36675 0.36973 0.37018 Eigenvalues --- 0.39702 0.41846 0.44420 0.47913 0.55945 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.14265990D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74124 -0.52347 -0.67065 0.59198 -0.13910 Iteration 1 RMS(Cart)= 0.00170545 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00002 0.00010 0.00002 0.00012 2.03336 R2 2.62346 0.00072 0.00022 -0.00034 -0.00012 2.62334 R3 2.59293 -0.00031 -0.00014 -0.00017 -0.00030 2.59263 R4 5.45182 -0.00360 -0.00374 -0.00269 -0.00643 5.44539 R5 2.02967 -0.00001 0.00012 -0.00009 0.00002 2.02969 R6 2.02780 0.00044 0.00017 -0.00004 0.00013 2.02793 R7 4.20820 -0.01024 0.00000 0.00000 0.00000 4.20820 R8 5.06179 -0.00403 0.00307 0.00110 0.00417 5.06596 R9 2.02615 0.00013 -0.00015 0.00015 0.00000 2.02616 R10 2.02941 0.00011 -0.00036 -0.00003 -0.00039 2.02902 R11 4.28576 -0.00477 0.00000 0.00000 0.00000 4.28576 R12 5.38165 -0.00179 0.00247 0.00209 0.00457 5.38622 R13 5.04442 -0.00155 -0.00386 -0.00177 -0.00563 5.03879 R14 2.03333 0.00002 0.00005 0.00002 0.00007 2.03340 R15 2.59260 0.00028 0.00021 -0.00018 0.00002 2.59262 R16 2.62335 0.00008 -0.00020 -0.00005 -0.00025 2.62310 R17 2.02915 -0.00001 0.00010 -0.00006 0.00003 2.02918 R18 2.02627 0.00001 0.00015 -0.00005 0.00011 2.02638 R19 2.02814 0.00008 -0.00023 0.00006 -0.00017 2.02797 R20 2.03003 0.00053 -0.00038 0.00005 -0.00033 2.02971 A1 2.05894 -0.00003 -0.00079 0.00008 -0.00071 2.05823 A2 2.06362 -0.00002 -0.00008 0.00002 -0.00006 2.06355 A3 1.52236 -0.00038 -0.00287 -0.00109 -0.00396 1.51840 A4 2.13400 -0.00007 0.00059 -0.00026 0.00033 2.13433 A5 1.08315 -0.00182 0.00085 0.00057 0.00141 1.08456 A6 1.90189 0.00183 0.00090 -0.00007 0.00083 1.90271 A7 2.09310 0.00011 -0.00043 -0.00002 -0.00044 2.09266 A8 2.08642 -0.00169 0.00055 0.00006 0.00061 2.08703 A9 2.00805 0.00068 -0.00038 0.00018 -0.00019 2.00786 A10 1.31882 -0.00164 -0.00177 -0.00027 -0.00203 1.31679 A11 2.09972 0.00016 -0.00024 -0.00018 -0.00042 2.09930 A12 2.10335 0.00026 0.00024 -0.00009 0.00015 2.10350 A13 2.01437 -0.00057 0.00053 0.00011 0.00065 2.01501 A14 1.35679 -0.00079 -0.00081 -0.00048 -0.00129 1.35550 A15 1.25285 -0.00106 0.00191 0.00019 0.00210 1.25495 A16 1.51477 -0.00010 0.00028 0.00045 0.00072 1.51549 A17 1.10262 -0.00063 -0.00055 -0.00059 -0.00113 1.10148 A18 1.89099 0.00065 0.00019 -0.00037 -0.00019 1.89080 A19 2.06348 -0.00010 -0.00028 0.00001 -0.00027 2.06321 A20 2.05773 -0.00020 -0.00018 0.00008 -0.00009 2.05763 A21 2.13511 0.00027 0.00044 -0.00022 0.00022 2.13534 A22 2.10346 0.00010 -0.00040 -0.00009 -0.00050 2.10297 A23 2.09946 -0.00054 0.00064 -0.00010 0.00055 2.10001 A24 2.01456 0.00017 -0.00042 0.00005 -0.00037 2.01419 A25 1.34762 -0.00058 0.00053 0.00085 0.00137 1.34899 A26 2.08874 0.00032 -0.00024 -0.00019 -0.00044 2.08830 A27 2.09177 -0.00032 0.00038 0.00007 0.00044 2.09221 A28 2.00631 -0.00072 0.00042 0.00028 0.00070 2.00701 A29 1.31598 -0.00096 0.00098 0.00104 0.00202 1.31800 A30 1.24191 -0.00166 0.00037 -0.00067 -0.00030 1.24161 D1 0.24966 0.00120 0.00157 0.00099 0.00256 0.25222 D2 2.91314 -0.00074 0.00087 0.00156 0.00243 2.91556 D3 3.14087 0.00062 0.00025 0.00023 0.00049 3.14136 D4 -0.47884 -0.00131 -0.00045 0.00080 0.00036 -0.47848 D5 1.46962 -0.00068 -0.00110 -0.00013 -0.00123 1.46839 D6 -2.15009 -0.00261 -0.00180 0.00044 -0.00136 -2.15145 D7 -2.95888 0.00051 -0.00173 -0.00001 -0.00174 -2.96062 D8 -0.21626 -0.00006 -0.00007 -0.00044 -0.00051 -0.21677 D9 0.43374 0.00109 -0.00032 0.00074 0.00042 0.43416 D10 -3.10683 0.00052 0.00134 0.00031 0.00165 -3.10518 D11 1.62670 -0.00009 0.00124 0.00135 0.00259 1.62928 D12 -1.91387 -0.00065 0.00290 0.00091 0.00382 -1.91005 D13 3.11220 -0.00002 0.00009 -0.00044 -0.00035 3.11185 D14 0.95039 -0.00099 -0.00053 -0.00103 -0.00156 0.94883 D15 -1.09473 0.00007 -0.00092 -0.00083 -0.00175 -1.09649 D16 2.15431 0.00291 0.00025 0.00008 0.00033 2.15465 D17 -1.44308 0.00096 -0.00045 0.00058 0.00013 -1.44294 D18 -0.83708 0.00024 0.00033 -0.00111 -0.00077 -0.83785 D19 -1.30996 0.00135 0.00049 -0.00036 0.00013 -1.30982 D20 2.21122 0.00172 -0.00104 0.00009 -0.00094 2.21027 D21 1.47866 -0.00098 -0.00087 0.00037 -0.00050 1.47816 D22 -2.04336 -0.00138 0.00054 -0.00010 0.00045 -2.04291 D23 -3.13093 0.00004 -0.00040 -0.00040 -0.00080 -3.13173 D24 -0.96667 0.00024 -0.00070 -0.00043 -0.00114 -0.96781 D25 1.08633 0.00022 -0.00033 -0.00060 -0.00093 1.08540 D26 0.86414 -0.00033 -0.00159 -0.00049 -0.00207 0.86207 D27 -1.43886 0.00022 -0.00006 -0.00072 -0.00078 -1.43964 D28 2.10154 0.00098 0.00056 -0.00035 0.00022 2.10175 D29 -0.21785 -0.00032 0.00011 -0.00057 -0.00046 -0.21831 D30 -2.96064 0.00045 0.00073 -0.00019 0.00054 -2.96010 D31 -3.10716 -0.00011 0.00022 0.00000 0.00022 -3.10693 D32 0.43324 0.00065 0.00085 0.00037 0.00122 0.43446 D33 -1.69109 -0.00067 0.00188 0.00164 0.00352 -1.68757 D34 1.93086 0.00121 0.00048 0.00121 0.00169 1.93255 D35 2.91227 -0.00084 0.00151 0.00129 0.00280 2.91507 D36 0.25103 0.00104 0.00011 0.00085 0.00097 0.25200 D37 -0.48082 -0.00103 0.00138 0.00072 0.00210 -0.47872 D38 3.14113 0.00085 -0.00002 0.00028 0.00026 3.14139 D39 -2.11931 -0.00082 -0.00014 -0.00007 -0.00021 -2.11952 D40 1.40171 -0.00008 0.00047 0.00032 0.00078 1.40249 D41 1.34247 -0.00052 -0.00087 -0.00016 -0.00103 1.34144 D42 -2.25701 -0.00222 0.00046 0.00021 0.00067 -2.25634 D43 -1.50256 0.00064 0.00024 0.00028 0.00052 -1.50205 D44 2.09777 0.00216 -0.00093 -0.00001 -0.00094 2.09683 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005321 0.001800 NO RMS Displacement 0.001706 0.001200 NO Predicted change in Energy=-1.511900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953195 2.232117 -0.230288 2 1 0 -2.249712 2.671373 0.706155 3 6 0 -2.054050 0.853936 -0.362845 4 1 0 -2.625861 0.288024 0.348771 5 1 0 -1.969129 0.407673 -1.335087 6 6 0 -1.235915 3.002470 -1.110255 7 1 0 -1.066013 2.662070 -2.112685 8 1 0 -1.149247 4.062348 -0.961932 9 6 0 0.738721 1.048985 -0.607723 10 1 0 1.031644 0.607873 -1.544449 11 6 0 0.855984 2.408578 -0.466244 12 1 0 1.409622 2.985234 -1.183177 13 1 0 0.734804 2.865140 0.496421 14 6 0 -0.000832 0.271705 0.273005 15 1 0 -0.130139 0.596346 1.287672 16 1 0 -0.066007 -0.790046 0.124441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076009 0.000000 3 C 1.388210 2.117575 0.000000 4 H 2.137121 2.439173 1.074068 0.000000 5 H 2.132939 3.061002 1.073134 1.811351 0.000000 6 C 1.371961 2.106361 2.417471 3.380669 2.705757 7 H 2.124940 3.057301 2.703240 3.758721 2.550016 8 H 2.128704 2.434820 3.386958 4.259560 3.764054 9 C 2.964569 3.645429 2.810263 3.579715 2.876245 10 H 3.643412 4.482248 3.313344 4.130852 3.014722 11 C 2.824589 3.330005 3.300895 4.157433 3.569282 12 H 3.575433 4.130231 4.148783 5.089885 4.252394 13 H 2.855550 2.998145 3.544148 4.237617 4.087152 14 C 2.812160 3.317151 2.226882 2.626174 2.545317 15 H 2.881577 3.022663 2.547939 2.684256 3.208792 16 H 3.580612 4.133810 2.625346 2.786650 2.680788 6 7 8 9 10 6 C 0.000000 7 H 1.072196 0.000000 8 H 1.073710 1.814370 0.000000 9 C 2.822734 2.850266 3.573548 0.000000 10 H 3.326325 2.990448 4.126622 1.076030 0.000000 11 C 2.267928 2.543442 2.646057 1.371955 2.106163 12 H 2.646597 2.664055 2.785128 2.128454 2.434179 13 H 2.546370 3.176730 2.666412 2.125457 3.057534 14 C 3.300896 3.541182 4.148844 1.388087 2.117110 15 H 3.572426 4.087237 4.255875 2.133617 3.061174 16 H 4.156481 4.233420 5.089140 2.136747 2.438075 11 12 13 14 15 11 C 0.000000 12 H 1.073797 0.000000 13 H 1.072313 1.814070 0.000000 14 C 2.418026 3.387195 2.704991 0.000000 15 H 2.707923 3.765999 2.553748 1.073155 0.000000 16 H 3.380854 4.259118 3.760326 1.074074 1.810885 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 -1.450057 -0.004996 -0.310796 2 1 0 -1.809054 -0.003758 -1.325149 3 6 0 -1.084691 1.210705 0.251080 4 1 0 -1.375686 2.129060 -0.223859 5 1 0 -0.924256 1.277937 1.310021 6 6 0 -1.104709 -1.206681 0.253974 7 1 0 -0.902906 -1.271985 1.304981 8 1 0 -1.373757 -2.130499 -0.222498 9 6 0 1.448565 -0.004448 0.311024 10 1 0 1.804806 -0.002884 1.326371 11 6 0 1.105567 -1.206613 -0.254142 12 1 0 1.375477 -2.129833 0.223197 13 1 0 0.906936 -1.273361 -1.305782 14 6 0 1.084758 1.211323 -0.251409 15 1 0 0.927271 1.280301 -1.310701 16 1 0 1.374572 2.129285 0.225024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5530119 3.5699024 2.2915058 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 226.6356955001 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000100 0.000077 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.613173082 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0023 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 0.000015933 -0.000219817 0.000071869 2 1 0.000049075 -0.000024800 0.000019291 3 6 0.017611561 -0.004937639 0.005476953 4 1 -0.000007135 0.000000963 -0.000023611 5 1 0.000081722 0.000019367 0.000080871 6 6 0.007468981 -0.002025972 0.002290942 7 1 -0.000139425 0.000076562 -0.000104711 8 1 -0.000087862 0.000049027 -0.000074578 9 6 0.000068067 -0.000150804 0.000164520 10 1 -0.000034336 0.000018176 -0.000014926 11 6 -0.007283421 0.002169763 -0.002284936 12 1 0.000005552 -0.000000535 0.000019842 13 1 0.000020807 -0.000076821 0.000026003 14 6 -0.017676646 0.004924461 -0.005476289 15 1 -0.000112923 0.000183805 -0.000157666 16 1 0.000020050 -0.000005736 -0.000013573 ------------------------------------------------------------------- Cartesian Forces: Max 0.017676646 RMS 0.004231880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010236916 RMS 0.001579426 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -2.89D-06 DEPred=-1.51D-06 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 5.0454D+00 4.6941D-02 Trust test= 1.91D+00 RLast= 1.56D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00526 0.01335 0.01474 0.01918 0.02097 Eigenvalues --- 0.02445 0.02914 0.03487 0.03528 0.03654 Eigenvalues --- 0.04108 0.04506 0.04717 0.06034 0.07373 Eigenvalues --- 0.07495 0.09224 0.10974 0.12269 0.12977 Eigenvalues --- 0.14322 0.14831 0.15278 0.15423 0.15726 Eigenvalues --- 0.16911 0.32102 0.33559 0.33871 0.34810 Eigenvalues --- 0.35181 0.36518 0.36668 0.36974 0.37064 Eigenvalues --- 0.39253 0.42157 0.44313 0.48985 0.55674 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.81597693D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08966 -1.13074 -0.38273 0.60010 -0.17630 Iteration 1 RMS(Cart)= 0.00148172 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00011 -0.00007 0.00003 2.03339 R2 2.62334 0.00073 -0.00033 -0.00003 -0.00036 2.62297 R3 2.59263 -0.00014 -0.00005 0.00028 0.00022 2.59285 R4 5.44539 -0.00357 -0.00542 -0.00200 -0.00741 5.43798 R5 2.02969 -0.00001 -0.00009 0.00008 -0.00002 2.02968 R6 2.02793 0.00043 -0.00011 0.00002 -0.00010 2.02783 R7 4.20820 -0.01024 0.00000 0.00000 -0.00001 4.20819 R8 5.06596 -0.00404 0.00156 0.00047 0.00204 5.06799 R9 2.02616 0.00015 0.00007 0.00000 0.00006 2.02622 R10 2.02902 0.00021 -0.00025 0.00007 -0.00018 2.02884 R11 4.28576 -0.00478 0.00000 0.00000 0.00000 4.28577 R12 5.38622 -0.00182 0.00356 0.00169 0.00525 5.39147 R13 5.03879 -0.00151 -0.00191 0.00015 -0.00176 5.03703 R14 2.03340 0.00000 0.00008 -0.00007 0.00001 2.03341 R15 2.59262 0.00031 0.00003 0.00026 0.00029 2.59291 R16 2.62310 0.00018 -0.00029 -0.00005 -0.00034 2.62277 R17 2.02918 -0.00001 -0.00008 0.00007 -0.00001 2.02918 R18 2.02638 -0.00003 0.00000 0.00001 0.00001 2.02639 R19 2.02797 0.00016 -0.00017 -0.00003 -0.00020 2.02776 R20 2.02971 0.00064 -0.00018 -0.00001 -0.00020 2.02951 A1 2.05823 -0.00002 -0.00048 -0.00011 -0.00058 2.05765 A2 2.06355 -0.00001 0.00002 -0.00011 -0.00009 2.06346 A3 1.51840 -0.00032 -0.00295 -0.00026 -0.00321 1.51519 A4 2.13433 -0.00009 0.00017 0.00023 0.00039 2.13473 A5 1.08456 -0.00182 0.00120 0.00032 0.00152 1.08608 A6 1.90271 0.00180 0.00060 0.00002 0.00062 1.90333 A7 2.09266 0.00017 -0.00020 0.00033 0.00013 2.09279 A8 2.08703 -0.00176 0.00029 -0.00009 0.00020 2.08723 A9 2.00786 0.00069 0.00001 0.00004 0.00005 2.00791 A10 1.31679 -0.00161 -0.00072 -0.00020 -0.00092 1.31587 A11 2.09930 0.00022 -0.00062 0.00003 -0.00059 2.09871 A12 2.10350 0.00022 0.00006 0.00003 0.00009 2.10359 A13 2.01501 -0.00059 0.00044 -0.00031 0.00014 2.01515 A14 1.35550 -0.00079 -0.00116 -0.00055 -0.00171 1.35378 A15 1.25495 -0.00111 0.00064 -0.00009 0.00055 1.25550 A16 1.51549 -0.00009 -0.00005 0.00045 0.00039 1.51588 A17 1.10148 -0.00063 -0.00048 -0.00030 -0.00078 1.10070 A18 1.89080 0.00064 -0.00025 -0.00022 -0.00047 1.89033 A19 2.06321 -0.00010 -0.00017 0.00001 -0.00017 2.06304 A20 2.05763 -0.00018 0.00004 0.00000 0.00004 2.05767 A21 2.13534 0.00024 -0.00006 -0.00002 -0.00008 2.13526 A22 2.10297 0.00013 -0.00020 0.00023 0.00002 2.10299 A23 2.10001 -0.00057 -0.00009 -0.00014 -0.00023 2.09978 A24 2.01419 0.00017 -0.00009 -0.00001 -0.00011 2.01408 A25 1.34899 -0.00057 0.00060 0.00012 0.00073 1.34972 A26 2.08830 0.00035 -0.00066 -0.00022 -0.00088 2.08742 A27 2.09221 -0.00034 0.00023 0.00035 0.00058 2.09279 A28 2.00701 -0.00074 0.00097 -0.00005 0.00092 2.00793 A29 1.31800 -0.00098 0.00167 0.00062 0.00230 1.32030 A30 1.24161 -0.00169 -0.00043 -0.00028 -0.00071 1.24091 D1 0.25222 0.00116 0.00275 -0.00034 0.00241 0.25462 D2 2.91556 -0.00077 0.00299 0.00033 0.00333 2.91889 D3 3.14136 0.00062 0.00140 -0.00028 0.00112 -3.14071 D4 -0.47848 -0.00130 0.00164 0.00040 0.00204 -0.47644 D5 1.46839 -0.00065 0.00001 -0.00038 -0.00037 1.46802 D6 -2.15145 -0.00257 0.00026 0.00029 0.00056 -2.15089 D7 -2.96062 0.00057 -0.00104 0.00062 -0.00042 -2.96104 D8 -0.21677 -0.00002 -0.00126 -0.00019 -0.00145 -0.21821 D9 0.43416 0.00110 0.00038 0.00055 0.00094 0.43509 D10 -3.10518 0.00051 0.00016 -0.00025 -0.00009 -3.10526 D11 1.62928 -0.00009 0.00216 0.00097 0.00313 1.63241 D12 -1.91005 -0.00068 0.00194 0.00016 0.00210 -1.90795 D13 3.11185 0.00000 -0.00046 -0.00024 -0.00070 3.11116 D14 0.94883 -0.00095 -0.00135 -0.00015 -0.00151 0.94732 D15 -1.09649 0.00011 -0.00143 -0.00044 -0.00188 -1.09836 D16 2.15465 0.00289 -0.00030 -0.00021 -0.00052 2.15412 D17 -1.44294 0.00096 -0.00013 0.00051 0.00038 -1.44257 D18 -0.83785 0.00019 -0.00104 -0.00070 -0.00173 -0.83958 D19 -1.30982 0.00133 -0.00005 -0.00023 -0.00028 -1.31010 D20 2.21027 0.00173 0.00023 0.00046 0.00069 2.21096 D21 1.47816 -0.00097 -0.00043 0.00029 -0.00014 1.47803 D22 -2.04291 -0.00137 -0.00086 -0.00041 -0.00127 -2.04418 D23 -3.13173 0.00003 -0.00014 -0.00015 -0.00028 -3.13201 D24 -0.96781 0.00023 -0.00012 -0.00031 -0.00042 -0.96823 D25 1.08540 0.00017 -0.00013 -0.00027 -0.00041 1.08499 D26 0.86207 -0.00029 -0.00092 -0.00028 -0.00121 0.86086 D27 -1.43964 0.00023 -0.00120 0.00028 -0.00092 -1.44056 D28 2.10175 0.00097 -0.00007 0.00008 0.00000 2.10175 D29 -0.21831 -0.00029 -0.00151 0.00065 -0.00086 -0.21916 D30 -2.96010 0.00045 -0.00038 0.00045 0.00007 -2.96003 D31 -3.10693 -0.00011 -0.00063 0.00073 0.00010 -3.10684 D32 0.43446 0.00063 0.00049 0.00053 0.00102 0.43548 D33 -1.68757 -0.00069 0.00258 0.00088 0.00346 -1.68411 D34 1.93255 0.00122 0.00105 0.00071 0.00175 1.93430 D35 2.91507 -0.00089 0.00276 0.00048 0.00324 2.91831 D36 0.25200 0.00102 0.00124 0.00030 0.00154 0.25353 D37 -0.47872 -0.00106 0.00186 0.00040 0.00226 -0.47646 D38 3.14139 0.00085 0.00034 0.00022 0.00056 -3.14124 D39 -2.11952 -0.00082 -0.00011 -0.00005 -0.00017 -2.11969 D40 1.40249 -0.00011 0.00098 -0.00030 0.00068 1.40317 D41 1.34144 -0.00049 -0.00083 -0.00005 -0.00087 1.34056 D42 -2.25634 -0.00222 0.00046 0.00023 0.00069 -2.25565 D43 -1.50205 0.00061 0.00059 -0.00023 0.00036 -1.50169 D44 2.09683 0.00215 -0.00044 -0.00035 -0.00080 2.09603 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005950 0.001800 NO RMS Displacement 0.001482 0.001200 NO Predicted change in Energy=-1.021906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952701 2.231404 -0.230196 2 1 0 -2.247391 2.669111 0.707568 3 6 0 -2.053933 0.853565 -0.364010 4 1 0 -2.626113 0.287075 0.346837 5 1 0 -1.968022 0.407906 -1.336383 6 6 0 -1.236027 3.002980 -1.109766 7 1 0 -1.067916 2.663743 -2.112928 8 1 0 -1.149284 4.062590 -0.960263 9 6 0 0.738753 1.048493 -0.607344 10 1 0 1.031193 0.606858 -1.543983 11 6 0 0.856031 2.408352 -0.466941 12 1 0 1.409858 2.984421 -1.184194 13 1 0 0.735416 2.865404 0.495570 14 6 0 -0.001065 0.272161 0.273715 15 1 0 -0.131915 0.599495 1.287204 16 1 0 -0.066209 -0.789729 0.126894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076026 0.000000 3 C 1.388018 2.117053 0.000000 4 H 2.137022 2.438781 1.074059 0.000000 5 H 2.132845 3.060855 1.073081 1.811330 0.000000 6 C 1.372077 2.106426 2.417666 3.380854 2.705842 7 H 2.124722 3.057186 2.703274 3.758586 2.549904 8 H 2.128784 2.435012 3.386997 4.259583 3.764108 9 C 2.964025 3.643138 2.810037 3.579462 2.875497 10 H 3.642637 4.480121 3.312281 4.129570 3.012967 11 C 2.824240 3.328467 3.300886 4.157809 3.568331 12 H 3.575466 4.129607 4.148627 5.090069 4.251079 13 H 2.855638 2.996767 3.544975 4.239078 4.087044 14 C 2.810950 3.313545 2.226879 2.626109 2.545538 15 H 2.877654 3.015713 2.546608 2.683826 3.207991 16 H 3.579610 4.130171 2.625347 2.785856 2.681866 6 7 8 9 10 6 C 0.000000 7 H 1.072230 0.000000 8 H 1.073614 1.814396 0.000000 9 C 2.823509 2.853045 3.574075 0.000000 10 H 3.327196 2.993448 4.127625 1.076037 0.000000 11 C 2.267931 2.544812 2.645969 1.372109 2.106201 12 H 2.646997 2.665473 2.786001 2.128604 2.434264 13 H 2.546099 3.177568 2.665482 2.125464 3.057497 14 C 3.300989 3.543148 4.148308 1.387908 2.116980 15 H 3.569492 4.086333 4.251961 2.132833 3.060800 16 H 4.157216 4.236353 5.089200 2.136851 2.438561 11 12 13 14 15 11 C 0.000000 12 H 1.073794 0.000000 13 H 1.072321 1.814014 0.000000 14 C 2.417953 3.387117 2.704910 0.000000 15 H 2.706478 3.764671 2.552115 1.073047 0.000000 16 H 3.380960 4.259336 3.760123 1.073969 1.811237 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 -1.449341 -0.004722 -0.311036 2 1 0 -1.805785 -0.002446 -1.326306 3 6 0 -1.084768 1.210496 0.251926 4 1 0 -1.375949 2.129193 -0.222219 5 1 0 -0.923853 1.276903 1.310794 6 6 0 -1.104962 -1.207086 0.253163 7 1 0 -0.905507 -1.272928 1.304619 8 1 0 -1.373577 -2.130389 -0.224336 9 6 0 1.448660 -0.003814 0.311081 10 1 0 1.804415 -0.001483 1.326605 11 6 0 1.105734 -1.206623 -0.253130 12 1 0 1.375980 -2.129428 0.224816 13 1 0 0.907687 -1.274148 -1.304839 14 6 0 1.084317 1.211235 -0.252122 15 1 0 0.924600 1.277904 -1.311119 16 1 0 1.374150 2.129907 0.222691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528596 3.5706265 2.2918445 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 226.6459822343 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000076 -0.000051 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.613175088 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0023 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 0.000007831 -0.000134007 0.000166218 2 1 -0.000033080 0.000029269 -0.000024641 3 6 0.017551360 -0.004915670 0.005441948 4 1 0.000026574 -0.000002988 0.000002314 5 1 0.000047133 0.000016496 0.000029943 6 6 0.007495295 -0.002231996 0.002286664 7 1 -0.000076068 0.000097505 -0.000096186 8 1 -0.000074319 0.000106587 -0.000053558 9 6 0.000036768 -0.000107420 -0.000010271 10 1 0.000025766 -0.000001147 0.000010864 11 6 -0.007355224 0.002158934 -0.002272398 12 1 -0.000006003 -0.000006081 0.000007760 13 1 0.000028518 -0.000070324 0.000026505 14 6 -0.017612614 0.005058372 -0.005479342 15 1 -0.000073889 0.000059268 -0.000031638 16 1 0.000011952 -0.000056801 -0.000004183 ------------------------------------------------------------------- Cartesian Forces: Max 0.017612614 RMS 0.004228100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010196050 RMS 0.001575977 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -2.01D-06 DEPred=-1.02D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.0454D+00 4.3476D-02 Trust test= 1.96D+00 RLast= 1.45D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00476 0.01170 0.01492 0.01679 0.02051 Eigenvalues --- 0.02434 0.02933 0.02998 0.03549 0.03635 Eigenvalues --- 0.03881 0.04501 0.04723 0.06204 0.07139 Eigenvalues --- 0.07370 0.09608 0.10981 0.12296 0.12981 Eigenvalues --- 0.14228 0.14756 0.15285 0.15427 0.15562 Eigenvalues --- 0.17723 0.31920 0.33471 0.33825 0.34987 Eigenvalues --- 0.35144 0.36518 0.36682 0.36974 0.37093 Eigenvalues --- 0.39992 0.41947 0.44093 0.49456 0.57158 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.56397287D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76434 -1.02449 0.06717 0.29643 -0.10346 Iteration 1 RMS(Cart)= 0.00096150 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 0.00000 -0.00002 0.00005 0.00003 2.03342 R2 2.62297 0.00075 -0.00023 -0.00017 -0.00040 2.62257 R3 2.59285 -0.00015 0.00021 0.00002 0.00023 2.59308 R4 5.43798 -0.00349 -0.00339 -0.00118 -0.00457 5.43341 R5 2.02968 -0.00001 -0.00001 -0.00005 -0.00006 2.02962 R6 2.02783 0.00046 -0.00008 -0.00002 -0.00010 2.02773 R7 4.20819 -0.01020 0.00000 0.00000 0.00000 4.20819 R8 5.06799 -0.00401 0.00036 0.00052 0.00088 5.06888 R9 2.02622 0.00017 0.00006 0.00007 0.00013 2.02635 R10 2.02884 0.00027 -0.00002 0.00009 0.00007 2.02891 R11 4.28577 -0.00482 0.00000 0.00000 0.00000 4.28577 R12 5.39147 -0.00188 0.00260 0.00124 0.00383 5.39531 R13 5.03703 -0.00152 0.00023 0.00060 0.00083 5.03786 R14 2.03341 0.00000 -0.00002 0.00003 0.00001 2.03342 R15 2.59291 0.00029 0.00020 0.00001 0.00022 2.59313 R16 2.62277 0.00023 -0.00014 -0.00010 -0.00024 2.62252 R17 2.02918 -0.00001 0.00000 -0.00005 -0.00005 2.02912 R18 2.02639 -0.00001 -0.00001 -0.00001 -0.00002 2.02638 R19 2.02776 0.00022 -0.00010 0.00006 -0.00004 2.02772 R20 2.02951 0.00068 -0.00004 0.00005 0.00000 2.02951 A1 2.05765 0.00002 -0.00013 0.00019 0.00006 2.05770 A2 2.06346 0.00001 -0.00008 0.00008 0.00001 2.06347 A3 1.51519 -0.00027 -0.00109 -0.00003 -0.00112 1.51407 A4 2.13473 -0.00014 0.00012 -0.00020 -0.00008 2.13465 A5 1.08608 -0.00181 0.00065 0.00028 0.00093 1.08701 A6 1.90333 0.00177 0.00013 0.00007 0.00020 1.90352 A7 2.09279 0.00016 0.00028 -0.00010 0.00018 2.09297 A8 2.08723 -0.00175 0.00003 0.00010 0.00013 2.08736 A9 2.00791 0.00069 0.00012 0.00006 0.00018 2.00809 A10 1.31587 -0.00161 -0.00005 -0.00028 -0.00033 1.31554 A11 2.09871 0.00027 -0.00033 0.00025 -0.00008 2.09863 A12 2.10359 0.00018 0.00003 -0.00026 -0.00023 2.10336 A13 2.01515 -0.00061 -0.00011 -0.00020 -0.00031 2.01484 A14 1.35378 -0.00078 -0.00082 -0.00049 -0.00130 1.35248 A15 1.25550 -0.00112 -0.00025 -0.00010 -0.00035 1.25515 A16 1.51588 -0.00007 0.00020 0.00045 0.00065 1.51653 A17 1.10070 -0.00063 -0.00035 -0.00020 -0.00055 1.10015 A18 1.89033 0.00064 -0.00030 -0.00002 -0.00032 1.89001 A19 2.06304 -0.00008 -0.00003 0.00006 0.00003 2.06307 A20 2.05767 -0.00015 0.00005 0.00023 0.00028 2.05795 A21 2.13526 0.00019 -0.00013 -0.00022 -0.00035 2.13491 A22 2.10299 0.00012 0.00017 -0.00020 -0.00003 2.10296 A23 2.09978 -0.00057 -0.00029 -0.00014 -0.00043 2.09935 A24 2.01408 0.00018 0.00002 0.00002 0.00004 2.01412 A25 1.34972 -0.00057 0.00026 -0.00004 0.00022 1.34994 A26 2.08742 0.00040 -0.00051 0.00026 -0.00025 2.08717 A27 2.09279 -0.00036 0.00033 -0.00009 0.00024 2.09304 A28 2.00793 -0.00077 0.00041 -0.00001 0.00040 2.00833 A29 1.32030 -0.00101 0.00115 0.00034 0.00149 1.32178 A30 1.24091 -0.00169 -0.00054 -0.00010 -0.00063 1.24027 D1 0.25462 0.00111 0.00069 -0.00026 0.00043 0.25505 D2 2.91889 -0.00080 0.00173 -0.00011 0.00162 2.92051 D3 -3.14071 0.00061 0.00029 0.00011 0.00039 -3.14032 D4 -0.47644 -0.00130 0.00132 0.00026 0.00158 -0.47486 D5 1.46802 -0.00066 -0.00020 -0.00024 -0.00043 1.46759 D6 -2.15089 -0.00257 0.00084 -0.00009 0.00076 -2.15014 D7 -2.96104 0.00061 0.00031 0.00082 0.00112 -2.95992 D8 -0.21821 0.00000 -0.00090 0.00016 -0.00074 -0.21895 D9 0.43509 0.00111 0.00072 0.00044 0.00115 0.43624 D10 -3.10526 0.00051 -0.00048 -0.00022 -0.00071 -3.10597 D11 1.63241 -0.00010 0.00158 0.00078 0.00236 1.63476 D12 -1.90795 -0.00070 0.00038 0.00012 0.00050 -1.90745 D13 3.11116 0.00003 -0.00048 -0.00016 -0.00064 3.11052 D14 0.94732 -0.00095 -0.00078 -0.00029 -0.00107 0.94625 D15 -1.09836 0.00016 -0.00095 -0.00007 -0.00102 -1.09938 D16 2.15412 0.00289 -0.00036 0.00006 -0.00030 2.15382 D17 -1.44257 0.00097 0.00068 0.00016 0.00084 -1.44173 D18 -0.83958 0.00018 -0.00113 -0.00035 -0.00148 -0.84106 D19 -1.31010 0.00130 -0.00029 -0.00019 -0.00049 -1.31059 D20 2.21096 0.00172 0.00082 0.00045 0.00127 2.21223 D21 1.47803 -0.00095 0.00024 0.00023 0.00047 1.47850 D22 -2.04418 -0.00135 -0.00095 -0.00030 -0.00125 -2.04543 D23 -3.13201 0.00001 -0.00005 -0.00015 -0.00020 -3.13222 D24 -0.96823 0.00022 -0.00007 -0.00029 -0.00037 -0.96860 D25 1.08499 0.00012 -0.00013 -0.00056 -0.00069 1.08430 D26 0.86086 -0.00028 -0.00035 -0.00041 -0.00076 0.86010 D27 -1.44056 0.00023 -0.00037 -0.00058 -0.00096 -1.44152 D28 2.10175 0.00098 -0.00009 0.00032 0.00023 2.10199 D29 -0.21916 -0.00028 -0.00035 -0.00017 -0.00052 -0.21968 D30 -2.96003 0.00047 -0.00007 0.00074 0.00067 -2.95936 D31 -3.10684 -0.00012 0.00016 -0.00054 -0.00038 -3.10722 D32 0.43548 0.00063 0.00044 0.00036 0.00081 0.43629 D33 -1.68411 -0.00070 0.00162 0.00077 0.00239 -1.68172 D34 1.93430 0.00122 0.00097 0.00038 0.00135 1.93565 D35 2.91831 -0.00092 0.00154 0.00015 0.00169 2.92000 D36 0.25353 0.00099 0.00089 -0.00024 0.00065 0.25418 D37 -0.47646 -0.00107 0.00102 0.00050 0.00152 -0.47494 D38 -3.14124 0.00084 0.00037 0.00011 0.00048 -3.14076 D39 -2.11969 -0.00084 -0.00008 -0.00008 -0.00017 -2.11986 D40 1.40317 -0.00012 0.00015 0.00082 0.00097 1.40414 D41 1.34056 -0.00047 -0.00033 -0.00011 -0.00044 1.34012 D42 -2.25565 -0.00221 0.00029 0.00023 0.00052 -2.25513 D43 -1.50169 0.00063 0.00015 0.00028 0.00043 -1.50125 D44 2.09603 0.00216 -0.00023 -0.00016 -0.00040 2.09563 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003855 0.001800 NO RMS Displacement 0.000961 0.001200 YES Predicted change in Energy=-3.574698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952539 2.231037 -0.229914 2 1 0 -2.246846 2.668108 0.708283 3 6 0 -2.053801 0.853508 -0.364692 4 1 0 -2.625958 0.286387 0.345622 5 1 0 -1.966806 0.408340 -1.337135 6 6 0 -1.236100 3.003249 -1.109304 7 1 0 -1.069308 2.665076 -2.113116 8 1 0 -1.149933 4.062869 -0.959260 9 6 0 0.738789 1.048005 -0.607355 10 1 0 1.031152 0.605944 -1.543822 11 6 0 0.856111 2.408034 -0.467520 12 1 0 1.410290 2.983694 -1.184789 13 1 0 0.736103 2.865013 0.495093 14 6 0 -0.001158 0.272543 0.274161 15 1 0 -0.132985 0.601535 1.286964 16 1 0 -0.066334 -0.789514 0.128562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.387806 2.116912 0.000000 4 H 2.136913 2.438821 1.074028 0.000000 5 H 2.132690 3.060836 1.073028 1.811360 0.000000 6 C 1.372197 2.106549 2.417534 3.380807 2.705438 7 H 2.124838 3.057270 2.703330 3.758552 2.549609 8 H 2.128787 2.435011 3.386811 4.259482 3.763729 9 C 2.963996 3.642754 2.809853 3.579071 2.874369 10 H 3.642759 4.479930 3.311883 4.128749 3.011564 11 C 2.824234 3.328437 3.300714 4.157811 3.567053 12 H 3.575878 4.130129 4.148515 5.090081 4.249757 13 H 2.855934 2.997034 3.545271 4.239706 4.086321 14 C 2.810280 3.312146 2.226880 2.625809 2.545288 15 H 2.875235 3.012309 2.545779 2.683348 3.207198 16 H 3.579106 4.128664 2.625423 2.785023 2.682334 6 7 8 9 10 6 C 0.000000 7 H 1.072296 0.000000 8 H 1.073654 1.814307 0.000000 9 C 2.824025 2.855074 3.574984 0.000000 10 H 3.328109 2.996006 4.129065 1.076041 0.000000 11 C 2.267931 2.545839 2.646602 1.372223 2.106323 12 H 2.647538 2.666780 2.787512 2.128670 2.434409 13 H 2.546131 3.178402 2.665922 2.125303 3.057388 14 C 3.300880 3.544608 4.148202 1.387780 2.117046 15 H 3.567519 4.086006 4.249770 2.132551 3.060815 16 H 4.157609 4.238546 5.089516 2.136885 2.438985 11 12 13 14 15 11 C 0.000000 12 H 1.073766 0.000000 13 H 1.072312 1.814006 0.000000 14 C 2.417710 3.386895 2.704304 0.000000 15 H 2.705544 3.763768 2.550629 1.073025 0.000000 16 H 3.380908 4.259391 3.759497 1.073971 1.811451 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 -1.449097 -0.004131 -0.311191 2 1 0 -1.804954 -0.001206 -1.326681 3 6 0 -1.084488 1.210446 0.252605 4 1 0 -1.375309 2.129594 -0.220814 5 1 0 -0.922695 1.275971 1.311339 6 6 0 -1.105355 -1.206997 0.252616 7 1 0 -0.907537 -1.273584 1.304402 8 1 0 -1.374657 -2.129885 -0.225388 9 6 0 1.448820 -0.003719 0.311186 10 1 0 1.804682 -0.001017 1.326676 11 6 0 1.105598 -1.206794 -0.252558 12 1 0 1.376148 -2.129422 0.225495 13 1 0 0.908117 -1.274375 -1.304361 14 6 0 1.084308 1.210822 -0.252688 15 1 0 0.923051 1.276201 -1.311511 16 1 0 1.374441 2.129967 0.221032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533467 3.5706220 2.2920487 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 226.6515400792 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000004 0.000086 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724491. 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) = -231.613175812 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0023 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 0.000001761 -0.000066417 0.000138907 2 1 -0.000043824 0.000029213 -0.000040818 3 6 0.017500022 -0.004946510 0.005462313 4 1 0.000016570 -0.000016020 0.000014603 5 1 0.000010591 0.000008937 -0.000006344 6 6 0.007515792 -0.002204289 0.002258689 7 1 -0.000030283 0.000072328 -0.000038527 8 1 -0.000034275 0.000079440 -0.000034323 9 6 0.000007284 -0.000074482 -0.000041266 10 1 0.000033875 -0.000017413 0.000030634 11 6 -0.007412750 0.002166972 -0.002270772 12 1 -0.000016664 0.000014828 -0.000012480 13 1 0.000022050 -0.000035127 0.000021931 14 6 -0.017534797 0.005034879 -0.005488159 15 1 -0.000033452 0.000000570 -0.000000633 16 1 -0.000001901 -0.000046910 0.000006244 ------------------------------------------------------------------- Cartesian Forces: Max 0.017534797 RMS 0.004220004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010152607 RMS 0.001572388 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -7.24D-07 DEPred=-3.57D-07 R= 2.03D+00 Trust test= 2.03D+00 RLast= 9.47D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00469 0.00983 0.01494 0.01614 0.02060 Eigenvalues --- 0.02406 0.02755 0.02952 0.03565 0.03645 Eigenvalues --- 0.03774 0.04506 0.04738 0.06274 0.07094 Eigenvalues --- 0.07364 0.09049 0.11006 0.12287 0.12883 Eigenvalues --- 0.14047 0.14716 0.15344 0.15382 0.15493 Eigenvalues --- 0.16822 0.31833 0.33280 0.33842 0.34486 Eigenvalues --- 0.35125 0.36518 0.36764 0.36974 0.37066 Eigenvalues --- 0.39957 0.41583 0.43738 0.48427 0.57547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.44515048D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68701 -0.66644 -0.32784 0.37941 -0.07213 Iteration 1 RMS(Cart)= 0.00043944 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 -0.00001 -0.00001 -0.00003 -0.00004 2.03338 R2 2.62257 0.00081 -0.00022 0.00001 -0.00021 2.62236 R3 2.59308 -0.00013 0.00023 0.00009 0.00032 2.59339 R4 5.43341 -0.00343 -0.00169 -0.00060 -0.00228 5.43112 R5 2.02962 0.00001 -0.00004 0.00005 0.00000 2.02962 R6 2.02773 0.00048 -0.00010 0.00008 -0.00002 2.02771 R7 4.20819 -0.01015 0.00000 0.00000 0.00000 4.20819 R8 5.06888 -0.00399 -0.00009 0.00011 0.00002 5.06890 R9 2.02635 0.00014 0.00008 -0.00004 0.00004 2.02639 R10 2.02891 0.00026 0.00015 0.00001 0.00016 2.02907 R11 4.28577 -0.00485 0.00000 0.00000 0.00000 4.28577 R12 5.39531 -0.00192 0.00161 0.00062 0.00223 5.39754 R13 5.03786 -0.00156 0.00153 0.00018 0.00171 5.03957 R14 2.03342 -0.00001 -0.00001 -0.00002 -0.00004 2.03339 R15 2.59313 0.00032 0.00013 0.00014 0.00027 2.59340 R16 2.62252 0.00024 -0.00009 -0.00007 -0.00017 2.62236 R17 2.02912 0.00001 -0.00004 0.00004 0.00000 2.02913 R18 2.02638 0.00000 -0.00004 0.00006 0.00001 2.02639 R19 2.02772 0.00021 0.00003 -0.00004 -0.00001 2.02772 R20 2.02951 0.00067 0.00009 -0.00001 0.00008 2.02959 A1 2.05770 0.00001 0.00019 0.00003 0.00022 2.05793 A2 2.06347 0.00000 0.00003 -0.00013 -0.00009 2.06338 A3 1.51407 -0.00026 0.00015 0.00014 0.00028 1.51435 A4 2.13465 -0.00012 -0.00011 0.00010 -0.00001 2.13464 A5 1.08701 -0.00181 0.00034 -0.00010 0.00024 1.08726 A6 1.90352 0.00177 -0.00004 0.00003 0.00000 1.90352 A7 2.09297 0.00017 0.00022 0.00001 0.00023 2.09320 A8 2.08736 -0.00174 -0.00011 0.00012 0.00001 2.08737 A9 2.00809 0.00068 0.00016 -0.00003 0.00013 2.00821 A10 1.31554 -0.00162 0.00014 -0.00004 0.00010 1.31564 A11 2.09863 0.00026 0.00012 0.00002 0.00014 2.09877 A12 2.10336 0.00019 -0.00021 0.00003 -0.00018 2.10318 A13 2.01484 -0.00061 -0.00038 -0.00011 -0.00049 2.01435 A14 1.35248 -0.00077 -0.00063 -0.00005 -0.00068 1.35180 A15 1.25515 -0.00111 -0.00062 -0.00004 -0.00066 1.25449 A16 1.51653 -0.00006 0.00037 0.00036 0.00073 1.51726 A17 1.10015 -0.00064 -0.00013 -0.00021 -0.00034 1.09981 A18 1.89001 0.00065 -0.00019 -0.00011 -0.00029 1.88972 A19 2.06307 -0.00007 0.00010 0.00008 0.00018 2.06325 A20 2.05795 -0.00016 0.00021 -0.00010 0.00012 2.05807 A21 2.13491 0.00021 -0.00028 0.00002 -0.00027 2.13464 A22 2.10296 0.00012 0.00010 0.00005 0.00015 2.10312 A23 2.09935 -0.00056 -0.00040 0.00007 -0.00033 2.09902 A24 2.01412 0.00017 0.00011 -0.00004 0.00007 2.01419 A25 1.34994 -0.00058 -0.00010 0.00001 -0.00009 1.34985 A26 2.08717 0.00040 -0.00004 -0.00002 -0.00006 2.08712 A27 2.09304 -0.00033 0.00005 0.00015 0.00020 2.09324 A28 2.00833 -0.00079 0.00006 -0.00003 0.00003 2.00836 A29 1.32178 -0.00102 0.00051 0.00035 0.00086 1.32265 A30 1.24027 -0.00167 -0.00039 0.00001 -0.00038 1.23989 D1 0.25505 0.00110 -0.00028 -0.00050 -0.00078 0.25427 D2 2.92051 -0.00082 0.00042 -0.00029 0.00013 2.92064 D3 -3.14032 0.00060 0.00024 -0.00048 -0.00024 -3.14056 D4 -0.47486 -0.00132 0.00094 -0.00027 0.00067 -0.47418 D5 1.46759 -0.00065 0.00004 -0.00042 -0.00038 1.46721 D6 -2.15014 -0.00257 0.00074 -0.00021 0.00053 -2.14960 D7 -2.95992 0.00060 0.00120 0.00022 0.00142 -2.95850 D8 -0.21895 0.00001 -0.00023 0.00004 -0.00020 -0.21915 D9 0.43624 0.00110 0.00066 0.00018 0.00083 0.43708 D10 -3.10597 0.00050 -0.00078 -0.00001 -0.00079 -3.10676 D11 1.63476 -0.00010 0.00103 0.00009 0.00112 1.63589 D12 -1.90745 -0.00070 -0.00041 -0.00010 -0.00050 -1.90795 D13 3.11052 0.00004 -0.00035 0.00014 -0.00021 3.11030 D14 0.94625 -0.00092 -0.00033 0.00014 -0.00018 0.94607 D15 -1.09938 0.00016 -0.00026 0.00006 -0.00021 -1.09959 D16 2.15382 0.00287 -0.00030 0.00012 -0.00018 2.15364 D17 -1.44173 0.00095 0.00039 0.00033 0.00071 -1.44102 D18 -0.84106 0.00018 -0.00083 0.00006 -0.00077 -0.84183 D19 -1.31059 0.00130 -0.00036 -0.00002 -0.00038 -1.31097 D20 2.21223 0.00171 0.00098 0.00012 0.00110 2.21333 D21 1.47850 -0.00095 0.00037 0.00014 0.00051 1.47901 D22 -2.04543 -0.00134 -0.00090 -0.00001 -0.00091 -2.04634 D23 -3.13222 0.00001 0.00001 -0.00002 -0.00001 -3.13222 D24 -0.96860 0.00022 -0.00006 -0.00007 -0.00013 -0.96873 D25 1.08430 0.00013 -0.00032 -0.00003 -0.00035 1.08396 D26 0.86010 -0.00029 -0.00005 -0.00018 -0.00023 0.85987 D27 -1.44152 0.00024 -0.00045 0.00038 -0.00007 -1.44159 D28 2.10199 0.00099 0.00006 0.00019 0.00024 2.10223 D29 -0.21968 -0.00027 -0.00012 0.00065 0.00053 -0.21915 D30 -2.95936 0.00047 0.00038 0.00046 0.00084 -2.95852 D31 -3.10722 -0.00011 -0.00026 0.00064 0.00038 -3.10684 D32 0.43629 0.00063 0.00024 0.00045 0.00069 0.43698 D33 -1.68172 -0.00070 0.00079 0.00040 0.00119 -1.68052 D34 1.93565 0.00121 0.00060 0.00017 0.00076 1.93641 D35 2.92000 -0.00093 0.00037 0.00007 0.00044 2.92045 D36 0.25418 0.00098 0.00018 -0.00017 0.00001 0.25419 D37 -0.47494 -0.00108 0.00050 0.00010 0.00060 -0.47434 D38 -3.14076 0.00083 0.00030 -0.00014 0.00017 -3.14059 D39 -2.11986 -0.00084 -0.00003 -0.00019 -0.00022 -2.12008 D40 1.40414 -0.00014 0.00044 -0.00039 0.00005 1.40420 D41 1.34012 -0.00048 -0.00003 -0.00009 -0.00012 1.34000 D42 -2.25513 -0.00220 0.00016 0.00018 0.00034 -2.25479 D43 -1.50125 0.00063 0.00011 -0.00026 -0.00016 -1.50141 D44 2.09563 0.00216 -0.00005 -0.00049 -0.00054 2.09509 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001538 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.936579D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3878 -DE/DX = 0.0008 ! ! R3 R(1,6) 1.3722 -DE/DX = -0.0001 ! ! R4 R(1,15) 2.8752 -DE/DX = -0.0034 ! ! R5 R(3,4) 1.074 -DE/DX = 0.0 ! ! R6 R(3,5) 1.073 -DE/DX = 0.0005 ! ! R7 R(3,14) 2.2269 -DE/DX = -0.0102 ! ! R8 R(5,16) 2.6823 -DE/DX = -0.004 ! ! R9 R(6,7) 1.0723 -DE/DX = 0.0001 ! ! R10 R(6,8) 1.0737 -DE/DX = 0.0003 ! ! R11 R(6,11) 2.2679 -DE/DX = -0.0049 ! ! R12 R(7,9) 2.8551 -DE/DX = -0.0019 ! ! R13 R(8,13) 2.6659 -DE/DX = -0.0016 ! ! R14 R(9,10) 1.076 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3722 -DE/DX = 0.0003 ! ! R16 R(9,14) 1.3878 -DE/DX = 0.0002 ! ! R17 R(11,12) 1.0738 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0723 -DE/DX = 0.0 ! ! R19 R(14,15) 1.073 -DE/DX = 0.0002 ! ! R20 R(14,16) 1.074 -DE/DX = 0.0007 ! ! A1 A(2,1,3) 117.8978 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2283 -DE/DX = 0.0 ! ! A3 A(2,1,15) 86.7497 -DE/DX = -0.0003 ! ! A4 A(3,1,6) 122.3064 -DE/DX = -0.0001 ! ! A5 A(3,1,15) 62.2814 -DE/DX = -0.0018 ! ! A6 A(6,1,15) 109.0638 -DE/DX = 0.0018 ! ! A7 A(1,3,4) 119.9183 -DE/DX = 0.0002 ! ! A8 A(1,3,5) 119.5969 -DE/DX = -0.0017 ! ! A9 A(4,3,5) 115.0548 -DE/DX = 0.0007 ! ! A10 A(3,5,16) 75.3749 -DE/DX = -0.0016 ! ! A11 A(1,6,7) 120.2429 -DE/DX = 0.0003 ! ! A12 A(1,6,8) 120.5136 -DE/DX = 0.0002 ! ! A13 A(7,6,8) 115.4417 -DE/DX = -0.0006 ! ! A14 A(6,7,9) 77.4914 -DE/DX = -0.0008 ! ! A15 A(6,8,13) 71.9147 -DE/DX = -0.0011 ! ! A16 A(7,9,10) 86.8908 -DE/DX = -0.0001 ! ! A17 A(7,9,11) 63.0339 -DE/DX = -0.0006 ! ! A18 A(7,9,14) 108.2897 -DE/DX = 0.0007 ! ! A19 A(10,9,11) 118.205 -DE/DX = -0.0001 ! ! A20 A(10,9,14) 117.9121 -DE/DX = -0.0002 ! ! A21 A(11,9,14) 122.3215 -DE/DX = 0.0002 ! ! A22 A(9,11,12) 120.491 -DE/DX = 0.0001 ! ! A23 A(9,11,13) 120.2839 -DE/DX = -0.0006 ! ! A24 A(12,11,13) 115.4007 -DE/DX = 0.0002 ! ! A25 A(8,13,11) 77.3458 -DE/DX = -0.0006 ! ! A26 A(9,14,15) 119.5861 -DE/DX = 0.0004 ! ! A27 A(9,14,16) 119.9222 -DE/DX = -0.0003 ! ! A28 A(15,14,16) 115.0689 -DE/DX = -0.0008 ! ! A29 A(1,15,14) 75.7326 -DE/DX = -0.001 ! ! A30 A(5,16,14) 71.0623 -DE/DX = -0.0017 ! ! D1 D(2,1,3,4) 14.6132 -DE/DX = 0.0011 ! ! D2 D(2,1,3,5) 167.3329 -DE/DX = -0.0008 ! ! D3 D(6,1,3,4) -179.9269 -DE/DX = 0.0006 ! ! D4 D(6,1,3,5) -27.2072 -DE/DX = -0.0013 ! ! D5 D(15,1,3,4) 84.0866 -DE/DX = -0.0007 ! ! D6 D(15,1,3,5) -123.1937 -DE/DX = -0.0026 ! ! D7 D(2,1,6,7) -169.5911 -DE/DX = 0.0006 ! ! D8 D(2,1,6,8) -12.5449 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 24.9948 -DE/DX = 0.0011 ! ! D10 D(3,1,6,8) -177.959 -DE/DX = 0.0005 ! ! D11 D(15,1,6,7) 93.6651 -DE/DX = -0.0001 ! ! D12 D(15,1,6,8) -109.2888 -DE/DX = -0.0007 ! ! D13 D(2,1,15,14) 178.2194 -DE/DX = 0.0 ! ! D14 D(3,1,15,14) 54.2161 -DE/DX = -0.0009 ! ! D15 D(6,1,15,14) -62.9898 -DE/DX = 0.0002 ! ! D16 D(1,3,5,16) 123.4049 -DE/DX = 0.0029 ! ! D17 D(4,3,5,16) -82.6051 -DE/DX = 0.001 ! ! D18 D(3,5,16,14) -48.1892 -DE/DX = 0.0002 ! ! D19 D(1,6,7,9) -75.0912 -DE/DX = 0.0013 ! ! D20 D(8,6,7,9) 126.7516 -DE/DX = 0.0017 ! ! D21 D(1,6,8,13) 84.7118 -DE/DX = -0.0009 ! ! D22 D(7,6,8,13) -117.1947 -DE/DX = -0.0013 ! ! D23 D(6,7,9,10) -179.4628 -DE/DX = 0.0 ! ! D24 D(6,7,9,11) -55.4968 -DE/DX = 0.0002 ! ! D25 D(6,7,9,14) 62.126 -DE/DX = 0.0001 ! ! D26 D(6,8,13,11) 49.2802 -DE/DX = -0.0003 ! ! D27 D(7,9,11,12) -82.5931 -DE/DX = 0.0002 ! ! D28 D(7,9,11,13) 120.4349 -DE/DX = 0.001 ! ! D29 D(10,9,11,12) -12.5868 -DE/DX = -0.0003 ! ! D30 D(10,9,11,13) -169.5588 -DE/DX = 0.0005 ! ! D31 D(14,9,11,12) -178.0304 -DE/DX = -0.0001 ! ! D32 D(14,9,11,13) 24.9975 -DE/DX = 0.0006 ! ! D33 D(7,9,14,15) -96.3552 -DE/DX = -0.0007 ! ! D34 D(7,9,14,16) 110.9045 -DE/DX = 0.0012 ! ! D35 D(10,9,14,15) 167.3038 -DE/DX = -0.0009 ! ! D36 D(10,9,14,16) 14.5635 -DE/DX = 0.001 ! ! D37 D(11,9,14,15) -27.212 -DE/DX = -0.0011 ! ! D38 D(11,9,14,16) -179.9523 -DE/DX = 0.0008 ! ! D39 D(9,11,13,8) -121.4589 -DE/DX = -0.0008 ! ! D40 D(12,11,13,8) 80.4515 -DE/DX = -0.0001 ! ! D41 D(9,14,15,1) 76.7834 -DE/DX = -0.0005 ! ! D42 D(16,14,15,1) -129.2093 -DE/DX = -0.0022 ! ! D43 D(9,14,16,5) -86.0155 -DE/DX = 0.0006 ! ! D44 D(15,14,16,5) 120.071 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952539 2.231037 -0.229914 2 1 0 -2.246846 2.668108 0.708283 3 6 0 -2.053801 0.853508 -0.364692 4 1 0 -2.625958 0.286387 0.345622 5 1 0 -1.966806 0.408340 -1.337135 6 6 0 -1.236100 3.003249 -1.109304 7 1 0 -1.069308 2.665076 -2.113116 8 1 0 -1.149933 4.062869 -0.959260 9 6 0 0.738789 1.048005 -0.607355 10 1 0 1.031152 0.605944 -1.543822 11 6 0 0.856111 2.408034 -0.467520 12 1 0 1.410290 2.983694 -1.184789 13 1 0 0.736103 2.865013 0.495093 14 6 0 -0.001158 0.272543 0.274161 15 1 0 -0.132985 0.601535 1.286964 16 1 0 -0.066334 -0.789514 0.128562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.387806 2.116912 0.000000 4 H 2.136913 2.438821 1.074028 0.000000 5 H 2.132690 3.060836 1.073028 1.811360 0.000000 6 C 1.372197 2.106549 2.417534 3.380807 2.705438 7 H 2.124838 3.057270 2.703330 3.758552 2.549609 8 H 2.128787 2.435011 3.386811 4.259482 3.763729 9 C 2.963996 3.642754 2.809853 3.579071 2.874369 10 H 3.642759 4.479930 3.311883 4.128749 3.011564 11 C 2.824234 3.328437 3.300714 4.157811 3.567053 12 H 3.575878 4.130129 4.148515 5.090081 4.249757 13 H 2.855934 2.997034 3.545271 4.239706 4.086321 14 C 2.810280 3.312146 2.226880 2.625809 2.545288 15 H 2.875235 3.012309 2.545779 2.683348 3.207198 16 H 3.579106 4.128664 2.625423 2.785023 2.682334 6 7 8 9 10 6 C 0.000000 7 H 1.072296 0.000000 8 H 1.073654 1.814307 0.000000 9 C 2.824025 2.855074 3.574984 0.000000 10 H 3.328109 2.996006 4.129065 1.076041 0.000000 11 C 2.267931 2.545839 2.646602 1.372223 2.106323 12 H 2.647538 2.666780 2.787512 2.128670 2.434409 13 H 2.546131 3.178402 2.665922 2.125303 3.057388 14 C 3.300880 3.544608 4.148202 1.387780 2.117046 15 H 3.567519 4.086006 4.249770 2.132551 3.060815 16 H 4.157609 4.238546 5.089516 2.136885 2.438985 11 12 13 14 15 11 C 0.000000 12 H 1.073766 0.000000 13 H 1.072312 1.814006 0.000000 14 C 2.417710 3.386895 2.704304 0.000000 15 H 2.705544 3.763768 2.550629 1.073025 0.000000 16 H 3.380908 4.259391 3.759497 1.073971 1.811451 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 -1.449097 -0.004131 -0.311191 2 1 0 -1.804954 -0.001206 -1.326681 3 6 0 -1.084488 1.210446 0.252605 4 1 0 -1.375309 2.129594 -0.220814 5 1 0 -0.922695 1.275971 1.311339 6 6 0 -1.105355 -1.206997 0.252616 7 1 0 -0.907537 -1.273584 1.304402 8 1 0 -1.374657 -2.129885 -0.225388 9 6 0 1.448820 -0.003719 0.311186 10 1 0 1.804682 -0.001017 1.326676 11 6 0 1.105598 -1.206794 -0.252558 12 1 0 1.376148 -2.129422 0.225495 13 1 0 0.908117 -1.274375 -1.304361 14 6 0 1.084308 1.210822 -0.252688 15 1 0 0.923051 1.276201 -1.311511 16 1 0 1.374441 2.129967 0.221032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533467 3.5706220 2.2920487 ********************************************************************** 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 -- -11.17191 -11.17116 -11.16853 -11.16778 -11.15372 Alpha occ. eigenvalues -- -11.15369 -1.08721 -1.04110 -0.93695 -0.88120 Alpha occ. eigenvalues -- -0.75684 -0.74718 -0.65280 -0.63822 -0.60267 Alpha occ. eigenvalues -- -0.58037 -0.52982 -0.51461 -0.50319 -0.49469 Alpha occ. eigenvalues -- -0.47849 -0.30809 -0.29270 Alpha virt. eigenvalues -- 0.14738 0.17463 0.28218 0.28792 0.31419 Alpha virt. eigenvalues -- 0.31514 0.32680 0.32956 0.37647 0.38222 Alpha virt. eigenvalues -- 0.38718 0.38799 0.41703 0.53985 0.54093 Alpha virt. eigenvalues -- 0.58441 0.58899 0.87232 0.87939 0.88610 Alpha virt. eigenvalues -- 0.93137 0.98439 1.00170 1.05597 1.07024 Alpha virt. eigenvalues -- 1.07171 1.08014 1.11138 1.13492 1.17600 Alpha virt. eigenvalues -- 1.23678 1.30132 1.30501 1.31656 1.34056 Alpha virt. eigenvalues -- 1.34830 1.38040 1.40314 1.40813 1.43279 Alpha virt. eigenvalues -- 1.46191 1.51605 1.60588 1.63991 1.66319 Alpha virt. eigenvalues -- 1.75513 1.84573 1.96488 2.21687 2.25472 Alpha virt. eigenvalues -- 2.63136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266736 0.405441 0.428471 -0.046082 -0.051807 0.454137 2 H 0.405441 0.463191 -0.040286 -0.002085 0.002165 -0.040903 3 C 0.428471 -0.040286 5.290740 0.389466 0.396090 -0.104381 4 H -0.046082 -0.002085 0.389466 0.471855 -0.023632 0.003020 5 H -0.051807 0.002165 0.396090 -0.023632 0.470342 0.000689 6 C 0.454137 -0.040903 -0.104381 0.003020 0.000689 5.290701 7 H -0.052178 0.002189 0.000490 -0.000010 0.001806 0.398061 8 H -0.046813 -0.002088 0.002958 -0.000057 -0.000012 0.390764 9 C -0.035088 0.000026 -0.033454 0.000441 -0.003031 -0.030973 10 H 0.000027 0.000003 0.000173 -0.000006 0.000232 0.000069 11 C -0.030949 0.000070 -0.016101 0.000113 0.000289 0.078730 12 H 0.000396 -0.000005 0.000101 0.000000 -0.000004 -0.004852 13 H -0.003311 0.000244 0.000277 -0.000004 0.000003 -0.009475 14 C -0.033424 0.000171 0.113758 -0.006584 -0.010574 -0.016103 15 H -0.003023 0.000232 -0.010550 -0.000170 0.000445 0.000289 16 H 0.000441 -0.000006 -0.006586 0.000002 -0.000170 0.000113 7 8 9 10 11 12 1 C -0.052178 -0.046813 -0.035088 0.000027 -0.030949 0.000396 2 H 0.002189 -0.002088 0.000026 0.000003 0.000070 -0.000005 3 C 0.000490 0.002958 -0.033454 0.000173 -0.016101 0.000101 4 H -0.000010 -0.000057 0.000441 -0.000006 0.000113 0.000000 5 H 0.001806 -0.000012 -0.003031 0.000232 0.000289 -0.000004 6 C 0.398061 0.390764 -0.030973 0.000069 0.078730 -0.004852 7 H 0.467188 -0.023339 -0.003318 0.000245 -0.009478 -0.000199 8 H -0.023339 0.469484 0.000396 -0.000005 -0.004865 -0.000034 9 C -0.003318 0.000396 5.266692 0.405450 0.454185 -0.046843 10 H 0.000245 -0.000005 0.405450 0.463194 -0.040945 -0.002095 11 C -0.009478 -0.004865 0.454185 -0.040945 5.290694 0.390750 12 H -0.000199 -0.000034 -0.046843 -0.002095 0.390750 0.469676 13 H 0.000436 -0.000199 -0.052093 0.002189 0.398023 -0.023392 14 C 0.000277 0.000100 0.428434 -0.040265 -0.104330 0.002959 15 H 0.000003 -0.000004 -0.051825 0.002165 0.000685 -0.000012 16 H -0.000004 0.000000 -0.046088 -0.002083 0.003018 -0.000057 13 14 15 16 1 C -0.003311 -0.033424 -0.003023 0.000441 2 H 0.000244 0.000171 0.000232 -0.000006 3 C 0.000277 0.113758 -0.010550 -0.006586 4 H -0.000004 -0.006584 -0.000170 0.000002 5 H 0.000003 -0.010574 0.000445 -0.000170 6 C -0.009475 -0.016103 0.000289 0.000113 7 H 0.000436 0.000277 0.000003 -0.000004 8 H -0.000199 0.000100 -0.000004 0.000000 9 C -0.052093 0.428434 -0.051825 -0.046088 10 H 0.002189 -0.040265 0.002165 -0.002083 11 C 0.398023 -0.104330 0.000685 0.003018 12 H -0.023392 0.002959 -0.000012 -0.000057 13 H 0.467231 0.000490 0.001802 -0.000010 14 C 0.000490 5.290778 0.396107 0.389467 15 H 0.001802 0.396107 0.470291 -0.023617 16 H -0.000010 0.389467 -0.023617 0.471816 Mulliken charges: 1 1 C -0.252975 2 H 0.211639 3 C -0.411165 4 H 0.213733 5 H 0.217168 6 C -0.409885 7 H 0.217833 8 H 0.213714 9 C -0.252912 10 H 0.211653 11 C -0.409889 12 H 0.213613 13 H 0.217790 14 C -0.411263 15 H 0.217183 16 H 0.213763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041335 3 C 0.019736 6 C 0.021662 9 C -0.041258 11 C 0.021513 14 C 0.019683 Electronic spatial extent (au): = 601.8215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0003 Z= 0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8664 YY= -35.6254 ZZ= -36.5483 XY= -0.0025 XZ= 1.8807 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1863 YY= 3.0547 ZZ= 2.1317 XY= -0.0025 XZ= 1.8807 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0050 YYY= -0.3346 ZZZ= -0.0007 XYY= 0.0017 XXY= 0.3788 XXZ= -0.0019 XZZ= 0.0021 YZZ= -0.0221 YYZ= -0.0030 XYZ= -0.0879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.6750 YYYY= -307.8362 ZZZZ= -87.2229 XXXY= -0.0228 XXXZ= 13.6830 YYYX= -0.0073 YYYZ= 0.0150 ZZZX= 2.5820 ZZZY= 0.0023 XXYY= -117.8239 XXZZ= -80.2725 YYZZ= -68.7659 XXYZ= -0.0004 YYXZ= 4.1640 ZZXY= -0.0008 N-N= 2.266515400792D+02 E-N=-9.915553783044D+02 KE= 2.310918046861D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G|C6H10|FV611|11-Mar-2014| 0||# opt=modredundant hf/3-21g geom=connectivity||Chair TS - Frozen Co ordinate Optimisation||0,1|C,-1.9525393655,2.2310365948,-0.2299141269| H,-2.2468463941,2.6681083344,0.7082832622|C,-2.0538009496,0.8535078311 ,-0.3646918854|H,-2.6259580712,0.2863868822,0.3456218908|H,-1.96680583 28,0.4083397332,-1.3371353845|C,-1.236099724,3.00324892,-1.1093035876| H,-1.0693081829,2.6650758587,-2.1131158854|H,-1.1499333461,4.062869083 2,-0.959260315|C,0.7387892761,1.0480054682,-0.607354765|H,1.0311521,0. 605944125,-1.543821956|C,0.8561108111,2.4080344987,-0.4675195163|H,1.4 102898438,2.98369412,-1.1847893909|H,0.7361033449,2.8650125064,0.49509 31108|C,-0.0011581311,0.2725433815,0.2741613203|H,-0.1329854159,0.6015 345747,1.2869643587|H,-0.0663341627,-0.7895143321,0.1285617102||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6131758|RMSD=6.394e-009|RMSF=4.22 0e-003|Dipole=0.0002353,-0.0002273,0.0000352|Quadrupole=-3.2150521,1.7 906439,1.4244082,1.5579167,-1.6951506,0.3705927|PG=C01 [X(C6H10)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 12:47:04 2014.