Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisat ionchairboat\OptimisationFROZEN\qlochairPARTD.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g geom=connectivity -------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.09996 -1.20103 -0.27213 H -1.37328 -2.12813 0.1961 H -1.02262 -1.23514 -1.34125 C -1.40064 0.0083 0.34809 H -1.65358 0.00978 1.39277 C -1.10263 1.20221 -0.27582 H -1.35092 2.13734 0.18984 H -0.99939 1.23272 -1.34242 C 1.01298 -1.21729 0.20393 H 1.4397 -2.13194 -0.17213 H 0.69238 -1.29022 1.22395 C 1.49411 0.00025 -0.31647 H 2.54664 -0.00355 -0.55811 C 1.02845 1.20804 0.20574 H 1.46507 2.1235 -0.15709 H 0.66212 1.28272 1.20827 Add virtual bond connecting atoms C9 and C1 Dist= 4.09D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.13D+00. Add virtual bond connecting atoms H16 and C6 Dist= 4.36D+00. The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.0725 estimate D2E/DX2 ! ! R3 R(1,4) 1.392 estimate D2E/DX2 ! ! R4 R(1,9) 2.166 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0749 estimate D2E/DX2 ! ! R6 R(4,6) 1.3797 estimate D2E/DX2 ! ! R7 R(6,7) 1.0738 estimate D2E/DX2 ! ! R8 R(6,8) 1.072 estimate D2E/DX2 ! ! R9 R(6,14) 2.1848 calc D2E/DXDY, step= 0.0026 ! ! R10 R(6,16) 2.3072 estimate D2E/DX2 ! ! R11 R(9,10) 1.0771 estimate D2E/DX2 ! ! R12 R(9,11) 1.0717 estimate D2E/DX2 ! ! R13 R(9,12) 1.4088 estimate D2E/DX2 ! ! R14 R(12,13) 1.0799 estimate D2E/DX2 ! ! R15 R(12,14) 1.3958 estimate D2E/DX2 ! ! R16 R(14,15) 1.0772 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.1827 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0494 estimate D2E/DX2 ! ! A3 A(2,1,9) 98.3929 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.1693 estimate D2E/DX2 ! ! A5 A(3,1,9) 98.5411 estimate D2E/DX2 ! ! A6 A(4,1,9) 96.8526 estimate D2E/DX2 ! ! A7 A(1,4,5) 119.0177 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.2431 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.2853 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.5022 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.6934 estimate D2E/DX2 ! ! A12 A(4,6,14) 96.5069 estimate D2E/DX2 ! ! A13 A(4,6,16) 84.5216 estimate D2E/DX2 ! ! A14 A(7,6,8) 115.4021 estimate D2E/DX2 ! ! A15 A(7,6,14) 97.3332 estimate D2E/DX2 ! ! A16 A(7,6,16) 82.3874 estimate D2E/DX2 ! ! A17 A(8,6,14) 97.1974 estimate D2E/DX2 ! ! A18 A(8,6,16) 124.425 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.4288 estimate D2E/DX2 ! ! A20 A(1,9,11) 85.2897 estimate D2E/DX2 ! ! A21 A(1,9,12) 104.2103 estimate D2E/DX2 ! ! A22 A(10,9,11) 113.1447 estimate D2E/DX2 ! ! A23 A(10,9,12) 118.0096 estimate D2E/DX2 ! ! A24 A(11,9,12) 120.8341 estimate D2E/DX2 ! ! A25 A(9,12,13) 114.3605 estimate D2E/DX2 ! ! A26 A(9,12,14) 119.7149 estimate D2E/DX2 ! ! A27 A(13,12,14) 114.3246 estimate D2E/DX2 ! ! A28 A(6,14,12) 103.924 estimate D2E/DX2 ! ! A29 A(6,14,15) 108.868 estimate D2E/DX2 ! ! A30 A(12,14,15) 118.3028 estimate D2E/DX2 ! ! A31 A(12,14,16) 121.6787 estimate D2E/DX2 ! ! A32 A(15,14,16) 113.2698 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 16.6162 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -177.2367 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 168.9759 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -24.877 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -87.2325 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 78.9147 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 55.9036 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -56.9419 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -177.5831 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -61.2961 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -174.1417 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 65.2172 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 177.7431 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 64.8975 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -55.7437 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 178.7448 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 23.3703 estimate D2E/DX2 ! ! D18 D(1,4,6,14) -78.7639 estimate D2E/DX2 ! ! D19 D(1,4,6,16) -103.4336 estimate D2E/DX2 ! ! D20 D(5,4,6,7) -15.1449 estimate D2E/DX2 ! ! D21 D(5,4,6,8) -170.5194 estimate D2E/DX2 ! ! D22 D(5,4,6,14) 87.3464 estimate D2E/DX2 ! ! D23 D(5,4,6,16) 62.6767 estimate D2E/DX2 ! ! D24 D(4,6,14,12) 56.3184 estimate D2E/DX2 ! ! D25 D(4,6,14,15) -176.7436 estimate D2E/DX2 ! ! D26 D(7,6,14,12) 178.3072 estimate D2E/DX2 ! ! D27 D(7,6,14,15) -54.7548 estimate D2E/DX2 ! ! D28 D(8,6,14,12) -64.8084 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 62.1296 estimate D2E/DX2 ! ! D30 D(1,9,12,13) -155.0024 estimate D2E/DX2 ! ! D31 D(1,9,12,14) 63.8244 estimate D2E/DX2 ! ! D32 D(10,9,12,13) -34.7329 estimate D2E/DX2 ! ! D33 D(10,9,12,14) -175.9062 estimate D2E/DX2 ! ! D34 D(11,9,12,13) 111.9878 estimate D2E/DX2 ! ! D35 D(11,9,12,14) -29.1854 estimate D2E/DX2 ! ! D36 D(9,12,14,6) -63.7161 estimate D2E/DX2 ! ! D37 D(9,12,14,15) 175.4919 estimate D2E/DX2 ! ! D38 D(9,12,14,16) 26.2231 estimate D2E/DX2 ! ! D39 D(13,12,14,6) 155.0975 estimate D2E/DX2 ! ! D40 D(13,12,14,15) 34.3055 estimate D2E/DX2 ! ! D41 D(13,12,14,16) -114.9632 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099958 -1.201028 -0.272125 2 1 0 -1.373284 -2.128134 0.196099 3 1 0 -1.022618 -1.235138 -1.341253 4 6 0 -1.400638 0.008304 0.348088 5 1 0 -1.653583 0.009779 1.392771 6 6 0 -1.102630 1.202213 -0.275821 7 1 0 -1.350925 2.137343 0.189843 8 1 0 -0.999392 1.232721 -1.342418 9 6 0 1.012977 -1.217294 0.203934 10 1 0 1.439703 -2.131937 -0.172133 11 1 0 0.692385 -1.290217 1.223955 12 6 0 1.494114 0.000245 -0.316471 13 1 0 2.546638 -0.003551 -0.558106 14 6 0 1.028450 1.208045 0.205741 15 1 0 1.465071 2.123500 -0.157094 16 1 0 0.662121 1.282724 1.208266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073995 0.000000 3 H 1.072465 1.812143 0.000000 4 C 1.391962 2.142013 2.131413 0.000000 5 H 2.131768 2.466022 3.069662 1.074870 0.000000 6 C 2.403246 3.374489 2.661246 1.379670 2.123593 7 H 3.379515 4.265540 3.718288 2.135490 2.462756 8 H 2.660597 3.715129 2.467969 2.125560 3.066727 9 C 2.165962 2.554199 2.555693 2.710795 3.166952 10 H 2.706745 2.836988 2.869515 3.594273 4.074836 11 H 2.336387 2.454706 3.086189 2.614200 2.687388 12 C 2.859062 3.607589 2.985011 2.970066 3.581843 13 H 3.848817 4.521998 3.856126 4.049977 4.631193 14 C 3.249940 4.110780 3.545309 2.712952 3.168309 15 H 4.200606 5.124197 4.344108 3.597436 4.073806 16 H 3.386075 4.098940 3.959548 2.572747 2.648947 6 7 8 9 10 6 C 0.000000 7 H 1.073760 0.000000 8 H 1.072016 1.813764 0.000000 9 C 3.249611 4.103879 3.527522 0.000000 10 H 4.194135 5.113255 4.317369 1.077076 0.000000 11 H 3.418130 4.122216 3.976631 1.071700 1.793332 12 C 2.861723 3.594132 2.964648 1.408800 2.137755 13 H 3.853662 4.509307 3.836384 2.099045 2.429878 14 C 2.184820 2.554461 2.551382 2.425389 3.386355 15 H 2.730559 2.837320 2.876118 3.390521 4.255539 16 H 2.307237 2.412450 3.044522 2.716960 3.764312 11 12 13 14 15 11 H 0.000000 12 C 2.163556 0.000000 13 H 2.875674 1.079911 0.000000 14 C 2.718641 1.395825 2.087180 0.000000 15 H 3.762685 2.129426 2.419699 1.077193 0.000000 16 H 2.573166 2.159117 2.885476 1.069967 1.793276 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 1.099958 1.201028 -0.272125 2 1 0 1.373284 2.128134 0.196099 3 1 0 1.022618 1.235138 -1.341253 4 6 0 1.400638 -0.008304 0.348088 5 1 0 1.653583 -0.009779 1.392771 6 6 0 1.102630 -1.202213 -0.275821 7 1 0 1.350925 -2.137343 0.189843 8 1 0 0.999392 -1.232721 -1.342418 9 6 0 -1.012977 1.217294 0.203934 10 1 0 -1.439703 2.131937 -0.172133 11 1 0 -0.692385 1.290217 1.223955 12 6 0 -1.494114 -0.000245 -0.316471 13 1 0 -2.546638 0.003551 -0.558106 14 6 0 -1.028450 -1.208045 0.205741 15 1 0 -1.465071 -2.123500 -0.157094 16 1 0 -0.662121 -1.282724 1.208266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6316440 3.6311056 2.3038781 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 227.3518724342 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= 1.11D-02 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=4724240. 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) = -231.566783637 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17368 -11.17193 -11.17108 -11.17045 -11.16160 Alpha occ. eigenvalues -- -11.14878 -1.09025 -1.03662 -0.94022 -0.87545 Alpha occ. eigenvalues -- -0.76156 -0.74392 -0.65338 -0.62926 -0.60431 Alpha occ. eigenvalues -- -0.57481 -0.53307 -0.52679 -0.50372 -0.50265 Alpha occ. eigenvalues -- -0.45188 -0.30203 -0.28307 Alpha virt. eigenvalues -- 0.13350 0.16208 0.27293 0.28281 0.31299 Alpha virt. eigenvalues -- 0.31974 0.32837 0.34898 0.37640 0.38365 Alpha virt. eigenvalues -- 0.38581 0.39566 0.40992 0.52042 0.53474 Alpha virt. eigenvalues -- 0.57769 0.57877 0.86576 0.89909 0.91116 Alpha virt. eigenvalues -- 0.93398 0.98261 1.00175 1.05709 1.06358 Alpha virt. eigenvalues -- 1.08560 1.10548 1.11088 1.14291 1.17287 Alpha virt. eigenvalues -- 1.21735 1.28382 1.29931 1.32960 1.33994 Alpha virt. eigenvalues -- 1.35333 1.38492 1.39595 1.42347 1.43087 Alpha virt. eigenvalues -- 1.44844 1.45939 1.53686 1.63539 1.66350 Alpha virt. eigenvalues -- 1.74980 1.87439 1.96456 2.19641 2.28757 Alpha virt. eigenvalues -- 2.65231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.314631 0.388507 0.395463 0.420358 -0.038320 -0.112942 2 H 0.388507 0.470884 -0.022294 -0.046375 -0.001785 0.003175 3 H 0.395463 -0.022294 0.452074 -0.050224 0.001978 0.000160 4 C 0.420358 -0.046375 -0.050224 5.324541 0.404479 0.440641 5 H -0.038320 -0.001785 0.001978 0.404479 0.455751 -0.039045 6 C -0.112942 0.003175 0.000160 0.440641 -0.039045 5.326623 7 H 0.003124 -0.000059 -0.000003 -0.047020 -0.001764 0.389568 8 H -0.000004 -0.000002 0.001644 -0.050352 0.001991 0.396510 9 C 0.112643 -0.009313 -0.007736 -0.047471 0.000304 -0.013609 10 H -0.002152 -0.000010 -0.000164 0.001127 -0.000008 0.000092 11 H -0.025726 -0.000628 0.000734 -0.016120 0.000618 0.000291 12 C -0.024391 0.000494 -0.001697 -0.017282 0.000077 -0.023565 13 H 0.000429 -0.000001 0.000011 -0.000003 0.000000 0.000338 14 C -0.012819 0.000108 0.000477 -0.046852 0.000211 0.082245 15 H 0.000079 0.000000 -0.000001 0.001134 -0.000008 -0.001002 16 H 0.000361 -0.000013 -0.000003 -0.018176 0.000687 -0.027021 7 8 9 10 11 12 1 C 0.003124 -0.000004 0.112643 -0.002152 -0.025726 -0.024391 2 H -0.000059 -0.000002 -0.009313 -0.000010 -0.000628 0.000494 3 H -0.000003 0.001644 -0.007736 -0.000164 0.000734 -0.001697 4 C -0.047020 -0.050352 -0.047471 0.001127 -0.016120 -0.017282 5 H -0.001764 0.001991 0.000304 -0.000008 0.000618 0.000077 6 C 0.389568 0.396510 -0.013609 0.000092 0.000291 -0.023565 7 H 0.468945 -0.022033 0.000108 0.000000 -0.000012 0.000487 8 H -0.022033 0.448498 0.000487 -0.000001 -0.000003 -0.001865 9 C 0.000108 0.000487 5.328397 0.388222 0.397471 0.405804 10 H 0.000000 -0.000001 0.388222 0.487599 -0.030564 -0.047750 11 H -0.000012 -0.000003 0.397471 -0.030564 0.498196 -0.053220 12 C 0.000487 -0.001865 0.405804 -0.047750 -0.053220 5.340452 13 H -0.000001 0.000017 -0.048561 -0.002815 0.003290 0.395044 14 C -0.008276 -0.006821 -0.106370 0.003333 -0.000114 0.424238 15 H -0.000014 -0.000174 0.003329 -0.000047 -0.000108 -0.048412 16 H -0.000804 0.000781 0.000143 -0.000102 0.002878 -0.052728 13 14 15 16 1 C 0.000429 -0.012819 0.000079 0.000361 2 H -0.000001 0.000108 0.000000 -0.000013 3 H 0.000011 0.000477 -0.000001 -0.000003 4 C -0.000003 -0.046852 0.001134 -0.018176 5 H 0.000000 0.000211 -0.000008 0.000687 6 C 0.000338 0.082245 -0.001002 -0.027021 7 H -0.000001 -0.008276 -0.000014 -0.000804 8 H 0.000017 -0.006821 -0.000174 0.000781 9 C -0.048561 -0.106370 0.003329 0.000143 10 H -0.002815 0.003333 -0.000047 -0.000102 11 H 0.003290 -0.000114 -0.000108 0.002878 12 C 0.395044 0.424238 -0.048412 -0.052728 13 H 0.473582 -0.049425 -0.002960 0.003310 14 C -0.049425 5.331337 0.388707 0.400412 15 H -0.002960 0.388707 0.486781 -0.030636 16 H 0.003310 0.400412 -0.030636 0.495024 Mulliken charges: 1 1 C -0.419240 2 H 0.217313 3 H 0.229581 4 C -0.252404 5 H 0.214834 6 C -0.422458 7 H 0.217752 8 H 0.231326 9 C -0.403847 10 H 0.203240 11 H 0.223017 12 C -0.295686 13 H 0.227744 14 C -0.400392 15 H 0.203332 16 H 0.225889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027653 4 C -0.037570 6 C 0.026619 9 C 0.022410 12 C -0.067941 14 C 0.028829 Electronic spatial extent (au): = 598.2491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0968 Y= -0.0226 Z= 0.7111 Tot= 0.7180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0568 YY= -36.0875 ZZ= -38.3251 XY= 0.0619 XZ= 0.8202 YZ= -0.0298 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5670 YY= 2.4023 ZZ= 0.1647 XY= 0.0619 XZ= 0.8202 YZ= -0.0298 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0415 YYY= -0.3129 ZZZ= 2.2337 XYY= 0.3904 XXY= 0.2531 XXZ= -0.1254 XZZ= 4.4057 YZZ= -0.0030 YYZ= 0.6037 XYZ= -0.0407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.3675 YYYY= -310.3972 ZZZZ= -84.7946 XXXY= 0.5571 XXXZ= 11.0505 YYYX= 0.2058 YYYZ= -0.1550 ZZZX= -2.0794 ZZZY= -0.0101 XXYY= -116.6840 XXZZ= -84.7599 YYZZ= -68.7179 XXYZ= -0.0362 YYXZ= 3.3063 ZZXY= -0.0447 N-N= 2.273518724342D+02 E-N=-9.928716416457D+02 KE= 2.310553607222D+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 0.018395136 -0.000079914 0.004204069 2 1 0.000014786 0.000004546 0.000006815 3 1 0.000058655 -0.000008756 0.000027441 4 6 -0.003708378 -0.000065109 -0.016293409 5 1 0.000039594 0.000009366 0.000009398 6 6 0.007747829 0.000072566 0.001698963 7 1 -0.000036294 0.000001946 -0.000007884 8 1 0.000022998 -0.000000487 0.000000614 9 6 -0.018410679 0.000280633 -0.004208664 10 1 -0.000008749 0.000015525 -0.000012898 11 1 -0.000025006 -0.000023718 -0.000024838 12 6 0.014037336 -0.000277418 0.061099072 13 1 -0.010321022 0.000063573 -0.044802465 14 6 -0.007809371 0.000014529 -0.001705437 15 1 0.000015168 -0.000011218 -0.000010587 16 1 -0.000012004 0.000003937 0.000019811 ------------------------------------------------------------------- Cartesian Forces: Max 0.061099072 RMS 0.012215831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020023321 RMS 0.004936293 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071094 RMS(Int)= 0.00014472 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098785 -1.201025 -0.271861 2 1 0 -1.371818 -2.128183 0.196430 3 1 0 -1.021416 -1.235153 -1.340987 4 6 0 -1.400024 0.008238 0.348186 5 1 0 -1.653004 0.009699 1.392860 6 6 0 -1.102502 1.202180 -0.275872 7 1 0 -1.351097 2.137280 0.189691 8 1 0 -0.999201 1.232635 -1.342464 9 6 0 1.011771 -1.217194 0.203629 10 1 0 1.438244 -2.131904 -0.172560 11 1 0 0.691150 -1.290137 1.223639 12 6 0 1.493460 0.000268 -0.316557 13 1 0 2.545984 -0.003852 -0.558184 14 6 0 1.028356 1.208188 0.205837 15 1 0 1.465244 2.123556 -0.156894 16 1 0 0.662068 1.282978 1.208383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073995 0.000000 3 H 1.072465 1.812163 0.000000 4 C 1.391949 2.141990 2.131354 0.000000 5 H 2.131738 2.465978 3.069606 1.074870 0.000000 6 C 2.403212 3.374451 2.661135 1.379661 2.123613 7 H 3.379493 4.265519 3.718194 2.135494 2.462797 8 H 2.660603 3.715123 2.467888 2.125583 3.066762 9 C 2.163516 2.551755 2.553431 2.709121 3.165527 10 H 2.704240 2.834188 2.866934 3.592653 4.073428 11 H 2.334166 2.452207 3.084350 2.612510 2.685752 12 C 2.857418 3.606006 2.983340 2.968871 3.580841 13 H 3.847018 4.520110 3.854247 4.048781 4.630146 14 C 3.249189 4.110024 3.544593 2.712411 3.167821 15 H 4.200036 5.123577 4.343556 3.597142 4.073524 16 H 3.385557 4.098385 3.959089 2.572377 2.648552 6 7 8 9 10 6 C 0.000000 7 H 1.073760 0.000000 8 H 1.072016 1.813757 0.000000 9 C 3.248606 4.103149 3.526482 0.000000 10 H 4.193111 5.112493 4.316241 1.077076 0.000000 11 H 3.417216 4.121530 3.975746 1.071700 1.793348 12 C 2.860990 3.593690 2.963878 1.408840 2.137742 13 H 3.853007 4.508991 3.835665 2.099134 2.429897 14 C 2.184636 2.554461 2.551239 2.425439 3.386356 15 H 2.730642 2.837620 2.876248 3.390608 4.255574 16 H 2.307216 2.412551 3.044531 2.717109 3.764422 11 12 13 14 15 11 H 0.000000 12 C 2.163574 0.000000 13 H 2.875732 1.079911 0.000000 14 C 2.718687 1.395810 2.087094 0.000000 15 H 3.762764 2.129470 2.419689 1.077193 0.000000 16 H 2.573324 2.159166 2.885451 1.069981 1.793222 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 1.099093 1.200758 -0.271863 2 1 0 1.372367 2.127845 0.196428 3 1 0 1.021733 1.234906 -1.340989 4 6 0 1.400018 -0.008584 0.348184 5 1 0 1.652997 -0.010110 1.392859 6 6 0 1.102185 -1.202448 -0.275874 7 1 0 1.350537 -2.137613 0.189689 8 1 0 0.998876 -1.232876 -1.342466 9 6 0 -1.011459 1.217475 0.203627 10 1 0 -1.437694 2.132296 -0.172562 11 1 0 -0.690819 1.290335 1.223638 12 6 0 -1.493464 0.000139 -0.316558 13 1 0 -2.545987 0.004532 -0.558186 14 6 0 -1.028674 -1.207902 0.205835 15 1 0 -1.465800 -2.123156 -0.156896 16 1 0 -0.662406 -1.282787 1.208381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6316850 3.6344704 2.3052122 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 227.3911225775 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000015 0.000124 Ang= 0.01 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=4724240. 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) = -231.566858820 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.018624237 -0.000253896 0.004084043 2 1 -0.000041645 0.000005544 -0.000015229 3 1 -0.000019410 -0.000019529 0.000016518 4 6 -0.003833697 0.000257871 -0.016291746 5 1 0.000045713 0.000018418 0.000011457 6 6 0.007536254 -0.000063159 0.001755718 7 1 -0.000019261 0.000003040 0.000000840 8 1 0.000037262 -0.000003250 0.000006742 9 6 -0.018628873 0.000160617 -0.004159280 10 1 -0.000003135 0.000012024 -0.000003324 11 1 0.000134522 -0.000037568 0.000035076 12 6 0.014125810 -0.000042863 0.061073915 13 1 -0.010315899 0.000069910 -0.044779439 14 6 -0.007623865 -0.000099782 -0.001701568 15 1 0.000024128 -0.000016500 -0.000025605 16 1 -0.000042141 0.000009124 -0.000008119 ------------------------------------------------------------------- Cartesian Forces: Max 0.061073915 RMS 0.012222143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020048047 RMS 0.004932024 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00058752 RMS(Int)= 0.00026718 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00026718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099853 -1.201041 -0.272119 2 1 0 -1.373484 -2.128105 0.196010 3 1 0 -1.022345 -1.235133 -1.341235 4 6 0 -1.400238 0.008324 0.348075 5 1 0 -1.653406 0.009912 1.392704 6 6 0 -1.101686 1.202156 -0.275761 7 1 0 -1.349884 2.137324 0.189877 8 1 0 -0.998200 1.232662 -1.342334 9 6 0 1.012868 -1.217382 0.204051 10 1 0 1.439728 -2.131980 -0.171973 11 1 0 0.692486 -1.290300 1.224139 12 6 0 1.493352 0.000266 -0.316585 13 1 0 2.545812 -0.003117 -0.558500 14 6 0 1.027419 1.208042 0.205623 15 1 0 1.463742 2.123578 -0.157363 16 1 0 0.662115 1.282370 1.208664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073995 0.000000 3 H 1.072465 1.812132 0.000000 4 C 1.391917 2.142001 2.131375 0.000000 5 H 2.131775 2.466080 3.069658 1.074870 0.000000 6 C 2.403200 3.374475 2.661185 1.379689 2.123586 7 H 3.379443 4.265498 3.718205 2.135463 2.462681 8 H 2.660565 3.715117 2.467913 2.125588 3.066732 9 C 2.165778 2.554242 2.555448 2.710384 3.166728 10 H 2.706686 2.837180 2.869375 3.593989 4.074726 11 H 2.336500 2.455035 3.086232 2.614078 2.687411 12 C 2.858291 3.607141 2.984099 2.968956 3.581040 13 H 3.848105 4.521697 3.855163 4.048867 4.630421 14 C 3.249185 4.110268 3.544489 2.711666 3.167254 15 H 4.199796 5.123625 4.343169 3.596130 4.072702 16 H 3.385939 4.098838 3.959446 2.572374 2.648520 6 7 8 9 10 6 C 0.000000 7 H 1.073760 0.000000 8 H 1.072016 1.813771 0.000000 9 C 3.248957 4.103273 3.526814 0.000000 10 H 4.193569 5.112712 4.316718 1.077076 0.000000 11 H 3.417761 4.121842 3.976247 1.071700 1.793299 12 C 2.860144 3.592702 2.962902 1.408757 2.137818 13 H 3.851865 4.507550 3.834263 2.099010 2.429996 14 C 2.182854 2.552525 2.549492 2.425468 3.386491 15 H 2.728453 2.835006 2.873856 3.390564 4.255651 16 H 2.306717 2.411849 3.044127 2.716806 3.764124 11 12 13 14 15 11 H 0.000000 12 C 2.163510 0.000000 13 H 2.875666 1.079911 0.000000 14 C 2.718688 1.395893 2.087177 0.000000 15 H 3.762705 2.129479 2.419632 1.077193 0.000000 16 H 2.572896 2.158965 2.885075 1.070076 1.793395 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 1.099878 1.200960 -0.272112 2 1 0 1.373566 2.128007 0.196017 3 1 0 1.022372 1.235057 -1.341229 4 6 0 1.400188 -0.008423 0.348082 5 1 0 1.653356 -0.010027 1.392711 6 6 0 1.101562 -1.202237 -0.275754 7 1 0 1.349703 -2.137420 0.189884 8 1 0 0.998075 -1.232737 -1.342327 9 6 0 -1.012842 1.217432 0.204057 10 1 0 -1.439646 2.132056 -0.171966 11 1 0 -0.692456 1.290330 1.224145 12 6 0 -1.493401 -0.000187 -0.316579 13 1 0 -2.545861 0.003261 -0.558493 14 6 0 -1.027543 -1.207991 0.205630 15 1 0 -1.463923 -2.123501 -0.157356 16 1 0 -0.662244 -1.282342 1.208670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6315418 3.6339447 2.3050322 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 227.3833063378 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000013 -0.000095 Ang= -0.01 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=4724240. 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) = -231.566833491 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 0.018184877 0.000031199 0.004237740 2 1 0.000034798 0.000003180 0.000017896 3 1 0.000074204 -0.000010690 0.000032851 4 6 -0.003804304 -0.000332676 -0.016281890 5 1 0.000046940 0.000002840 0.000009482 6 6 0.007994565 0.000241559 0.001653080 7 1 -0.000083317 0.000003794 -0.000027227 8 1 -0.000045726 0.000001473 -0.000006379 9 6 -0.018221223 0.000411870 -0.004208156 10 1 0.000002190 0.000025420 -0.000026016 11 1 -0.000075391 -0.000034710 -0.000038972 12 6 0.014175914 -0.000478352 0.061030559 13 1 -0.010325982 0.000039223 -0.044791912 14 6 -0.008026142 0.000065862 -0.001584148 15 1 0.000014053 -0.000012724 -0.000007054 16 1 0.000054542 0.000042730 -0.000009854 ------------------------------------------------------------------- Cartesian Forces: Max 0.061030559 RMS 0.012205492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020001736 RMS 0.004928936 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.07045 0.00983 0.01322 0.02111 0.02330 Eigenvalues --- 0.02612 0.02832 0.03523 0.04216 0.04864 Eigenvalues --- 0.05951 0.06385 0.06659 0.07463 0.07750 Eigenvalues --- 0.07996 0.08252 0.08983 0.09419 0.09726 Eigenvalues --- 0.09918 0.11245 0.13235 0.13913 0.15204 Eigenvalues --- 0.15555 0.16534 0.21509 0.33639 0.36005 Eigenvalues --- 0.36336 0.36350 0.36621 0.36730 0.36759 Eigenvalues --- 0.36921 0.36977 0.37017 0.41703 0.44817 Eigenvalues --- 0.46749 0.48304 Eigenvectors required to have negative eigenvalues: R9 R4 D41 D38 D35 1 0.58249 -0.56045 -0.19780 -0.19359 -0.14636 D34 A21 D36 A12 R3 1 -0.14222 0.11530 0.10538 -0.10297 0.10272 RFO step: Lambda0=1.230486512D-04 Lambda=-3.28866465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.06142048 RMS(Int)= 0.00935712 Iteration 2 RMS(Cart)= 0.00981388 RMS(Int)= 0.00205124 Iteration 3 RMS(Cart)= 0.00016027 RMS(Int)= 0.00204148 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00204148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02956 0.00000 0.00000 0.00041 0.00041 2.02997 R2 2.02666 -0.00002 0.00000 -0.00011 -0.00011 2.02656 R3 2.63043 -0.00547 0.00000 -0.00958 -0.01085 2.61958 R4 4.09308 -0.01507 0.00000 -0.16708 -0.16707 3.92600 R5 2.03121 0.00000 0.00000 -0.00016 -0.00016 2.03105 R6 2.60720 -0.00519 0.00000 0.00192 0.00095 2.60815 R7 2.02911 0.00001 0.00000 0.00057 0.00057 2.02969 R8 2.02582 0.00000 0.00000 -0.00033 -0.00033 2.02548 R9 4.12871 -0.00996 0.00000 -0.17859 -0.17765 3.95107 R10 4.36005 0.00543 0.00000 0.05795 0.05631 4.41636 R11 2.03538 -0.00001 0.00000 0.00019 0.00019 2.03556 R12 2.02522 -0.00001 0.00000 0.00107 0.00107 2.02629 R13 2.66225 -0.00054 0.00000 -0.00539 -0.00441 2.65784 R14 2.04074 -0.00003 0.00000 0.00052 0.00052 2.04125 R15 2.63773 -0.00021 0.00000 0.01126 0.01251 2.65023 R16 2.03560 0.00000 0.00000 -0.00002 -0.00002 2.03558 R17 2.02195 -0.00085 0.00000 0.00060 0.00226 2.02421 A1 2.01032 0.00025 0.00000 -0.00332 -0.00345 2.00687 A2 2.09526 0.00127 0.00000 0.00715 0.00644 2.10170 A3 1.71728 -0.00057 0.00000 0.00763 0.00776 1.72504 A4 2.07990 -0.00188 0.00000 -0.01612 -0.01555 2.06435 A5 1.71987 -0.00139 0.00000 -0.00638 -0.00590 1.71396 A6 1.69040 0.00266 0.00000 0.02449 0.02358 1.71398 A7 2.07725 -0.00130 0.00000 -0.00571 -0.00651 2.07074 A8 2.09864 0.00216 0.00000 0.00756 0.00864 2.10728 A9 2.08192 -0.00107 0.00000 -0.00790 -0.00857 2.07335 A10 2.10316 0.00135 0.00000 0.00145 0.00047 2.10363 A11 2.08904 -0.00173 0.00000 -0.01216 -0.01160 2.07745 A12 1.68436 0.00124 0.00000 0.01820 0.01726 1.70162 A13 1.47518 0.00250 0.00000 0.02584 0.02641 1.50159 A14 2.01415 0.00008 0.00000 -0.00317 -0.00337 2.01078 A15 1.69878 0.00031 0.00000 0.00972 0.00943 1.70821 A16 1.43793 0.00000 0.00000 0.00249 0.00310 1.44103 A17 1.69642 -0.00086 0.00000 0.00523 0.00655 1.70297 A18 2.17163 -0.00128 0.00000 0.00512 0.00365 2.17527 A19 1.89244 -0.00588 0.00000 -0.04090 -0.04259 1.84985 A20 1.48859 0.00855 0.00000 0.08030 0.07998 1.56856 A21 1.81881 -0.00328 0.00000 -0.02605 -0.02417 1.79465 A22 1.97475 -0.00101 0.00000 -0.00407 -0.00286 1.97188 A23 2.05966 0.00266 0.00000 -0.00159 -0.00394 2.05572 A24 2.10895 -0.00121 0.00000 0.00232 0.00283 2.11178 A25 1.99597 0.00373 0.00000 0.06392 0.05200 2.04796 A26 2.08942 0.00219 0.00000 0.01839 0.01410 2.10352 A27 1.99534 0.00405 0.00000 0.06645 0.05455 2.04989 A28 1.81382 -0.00410 0.00000 -0.02506 -0.02411 1.78971 A29 1.90010 -0.00533 0.00000 -0.04907 -0.05096 1.84915 A30 2.06477 0.00263 0.00000 -0.00560 -0.00843 2.05634 A31 2.12369 0.00016 0.00000 -0.00184 -0.00121 2.12249 A32 1.97693 -0.00174 0.00000 -0.00801 -0.00719 1.96974 D1 0.29001 0.00098 0.00000 0.01968 0.01964 0.30965 D2 -3.09336 -0.00020 0.00000 -0.00979 -0.01005 -3.10341 D3 2.94919 0.00018 0.00000 -0.00970 -0.00942 2.93977 D4 -0.43419 -0.00100 0.00000 -0.03916 -0.03911 -0.47329 D5 -1.52249 -0.00034 0.00000 -0.00659 -0.00648 -1.52898 D6 1.37732 -0.00152 0.00000 -0.03606 -0.03617 1.34115 D7 0.97570 0.00158 0.00000 0.03817 0.03736 1.01306 D8 -0.99382 0.00015 0.00000 0.01830 0.01858 -0.97525 D9 -3.09941 -0.00053 0.00000 -0.00236 -0.00247 -3.10188 D10 -1.06982 0.00180 0.00000 0.04131 0.04052 -1.02930 D11 -3.03935 0.00037 0.00000 0.02143 0.02173 -3.01761 D12 1.13825 -0.00030 0.00000 0.00078 0.00069 1.13894 D13 3.10220 0.00342 0.00000 0.05345 0.05222 -3.12876 D14 1.13267 0.00199 0.00000 0.03357 0.03343 1.16611 D15 -0.97291 0.00131 0.00000 0.01292 0.01239 -0.96052 D16 3.11969 0.00058 0.00000 0.00675 0.00709 3.12678 D17 0.40789 0.00139 0.00000 0.04438 0.04458 0.45247 D18 -1.37469 0.00206 0.00000 0.03008 0.02938 -1.34531 D19 -1.80526 0.00184 0.00000 0.02546 0.02698 -1.77827 D20 -0.26433 -0.00063 0.00000 -0.02249 -0.02235 -0.28668 D21 -2.97613 0.00017 0.00000 0.01514 0.01514 -2.96099 D22 1.52448 0.00085 0.00000 0.00085 -0.00007 1.52442 D23 1.09391 0.00062 0.00000 -0.00377 -0.00246 1.09145 D24 0.98294 -0.00117 0.00000 -0.00087 0.00012 0.98306 D25 -3.08476 -0.00355 0.00000 -0.05077 -0.04920 -3.13396 D26 3.11205 0.00057 0.00000 0.00678 0.00682 3.11887 D27 -0.95565 -0.00182 0.00000 -0.04312 -0.04250 -0.99815 D28 -1.13112 0.00053 0.00000 0.00662 0.00677 -1.12435 D29 1.08437 -0.00185 0.00000 -0.04329 -0.04255 1.04181 D30 -2.70530 0.02002 0.00000 0.27155 0.27267 -2.43263 D31 1.11395 0.00394 0.00000 0.02901 0.02911 1.14306 D32 -0.60620 0.01158 0.00000 0.19821 0.19914 -0.40706 D33 -3.07014 -0.00451 0.00000 -0.04432 -0.04441 -3.11456 D34 1.95456 0.01212 0.00000 0.19054 0.19069 2.14525 D35 -0.50938 -0.00397 0.00000 -0.05199 -0.05287 -0.56225 D36 -1.11206 -0.00375 0.00000 -0.03893 -0.03923 -1.15129 D37 3.06291 0.00469 0.00000 0.04713 0.04741 3.11032 D38 0.45768 0.00297 0.00000 0.08197 0.08370 0.54138 D39 2.70696 -0.01972 0.00000 -0.28046 -0.28210 2.42486 D40 0.59874 -0.01128 0.00000 -0.19439 -0.19546 0.40329 D41 -2.00649 -0.01300 0.00000 -0.15956 -0.15917 -2.16565 Item Value Threshold Converged? Maximum Force 0.020024 0.000450 NO RMS Force 0.004936 0.000300 NO Maximum Displacement 0.364284 0.001800 NO RMS Displacement 0.069407 0.001200 NO Predicted change in Energy=-2.312724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040729 -1.200905 -0.265209 2 1 0 -1.336818 -2.128255 0.188980 3 1 0 -0.929018 -1.233999 -1.331268 4 6 0 -1.379461 0.008054 0.322405 5 1 0 -1.676526 0.013557 1.355308 6 6 0 -1.041454 1.203690 -0.278496 7 1 0 -1.317462 2.138389 0.172912 8 1 0 -0.907757 1.231992 -1.341588 9 6 0 0.973129 -1.224426 0.244737 10 1 0 1.374605 -2.132128 -0.173831 11 1 0 0.707620 -1.322005 1.279018 12 6 0 1.440083 -0.002071 -0.270970 13 1 0 2.407804 -0.003410 -0.750877 14 6 0 0.980418 1.214520 0.253876 15 1 0 1.388905 2.124151 -0.153598 16 1 0 0.695089 1.310421 1.281876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074213 0.000000 3 H 1.072407 1.810289 0.000000 4 C 1.386222 2.140896 2.116655 0.000000 5 H 2.122553 2.462332 3.054972 1.074787 0.000000 6 C 2.404632 3.377518 2.657686 1.380172 2.118738 7 H 3.379263 4.266718 3.713010 2.136473 2.458028 8 H 2.663693 3.717256 2.466104 2.118820 3.057587 9 C 2.077552 2.481103 2.470232 2.657013 3.128360 10 H 2.590244 2.735592 2.730014 3.522997 4.031331 11 H 2.335814 2.453151 3.082194 2.653313 2.733806 12 C 2.755298 3.527519 2.873068 2.881323 3.515434 13 H 3.682696 4.406868 3.603552 3.936425 4.595438 14 C 3.191984 4.067916 3.486241 2.651280 3.116860 15 H 4.119658 5.062597 4.246981 3.516859 4.016002 16 H 3.422469 4.140961 3.992533 2.630685 2.704035 6 7 8 9 10 6 C 0.000000 7 H 1.074064 0.000000 8 H 1.071839 1.811939 0.000000 9 C 3.198134 4.069458 3.476801 0.000000 10 H 4.120191 5.060116 4.229673 1.077174 0.000000 11 H 3.444451 4.159177 3.999989 1.072265 1.792188 12 C 2.758974 3.518899 2.860329 1.406468 2.133276 13 H 3.684781 4.395259 3.587214 2.130826 2.435553 14 C 2.090814 2.477971 2.472046 2.438974 3.396817 15 H 2.601825 2.726030 2.735311 3.397721 4.256351 16 H 2.337035 2.442477 3.075358 2.752892 3.798943 11 12 13 14 15 11 H 0.000000 12 C 2.163605 0.000000 13 H 2.958004 1.080184 0.000000 14 C 2.749417 1.402444 2.128453 0.000000 15 H 3.793748 2.130074 2.433396 1.077184 0.000000 16 H 2.632457 2.165405 2.965068 1.071165 1.790006 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 1.027676 1.214127 -0.267529 2 1 0 1.307119 2.145355 0.189264 3 1 0 0.926172 1.245530 -1.334659 4 6 0 1.376256 0.009812 0.323851 5 1 0 1.663060 0.008406 1.359664 6 6 0 1.059859 -1.190257 -0.279971 7 1 0 1.343509 -2.121182 0.174489 8 1 0 0.937142 -1.220531 -1.344332 9 6 0 -0.991299 1.211516 0.222323 10 1 0 -1.400375 2.113818 -0.200539 11 1 0 -0.737404 1.312772 1.259163 12 6 0 -1.437127 -0.016933 -0.297584 13 1 0 -2.399953 -0.028307 -0.787107 14 6 0 -0.966905 -1.227316 0.232238 15 1 0 -1.359427 -2.142281 -0.178968 16 1 0 -0.690609 -1.319267 1.263063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925662 3.8805398 2.3988646 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8140254136 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000079 -0.001716 -0.006572 Ang= 0.78 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=4724378. 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) = -231.590674326 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0020 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 0.013814751 -0.000909846 0.000316681 2 1 -0.000844974 0.000401631 0.000317080 3 1 -0.000394269 -0.001638966 -0.000563450 4 6 -0.010854940 -0.000225220 -0.005995842 5 1 -0.000312412 0.000155820 0.000490994 6 6 0.009973326 0.001166402 0.001231633 7 1 -0.001311438 -0.000277439 -0.000074141 8 1 -0.000746979 0.001113969 -0.000626185 9 6 -0.009394291 0.004769516 -0.008003834 10 1 0.000833551 -0.000014817 0.000451119 11 1 -0.001030348 0.001252019 0.000296656 12 6 0.021764850 0.001212637 0.050031524 13 1 -0.018241286 0.000390081 -0.029879511 14 6 -0.002342366 -0.005647735 -0.008685220 15 1 0.000813887 0.000067255 0.000238941 16 1 -0.001727062 -0.001815309 0.000453555 ------------------------------------------------------------------- Cartesian Forces: Max 0.050031524 RMS 0.010164438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013875995 RMS 0.003394614 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07013 0.00997 0.01146 0.01981 0.02239 Eigenvalues --- 0.02373 0.02929 0.03432 0.04514 0.05229 Eigenvalues --- 0.06003 0.06503 0.06647 0.07418 0.07783 Eigenvalues --- 0.08002 0.08258 0.08863 0.09368 0.09581 Eigenvalues --- 0.09803 0.11128 0.13906 0.14398 0.15172 Eigenvalues --- 0.15466 0.16573 0.21415 0.33038 0.36004 Eigenvalues --- 0.36336 0.36350 0.36621 0.36730 0.36759 Eigenvalues --- 0.36921 0.36977 0.37017 0.41499 0.44732 Eigenvalues --- 0.46732 0.48274 Eigenvectors required to have negative eigenvalues: R9 R4 D41 D38 D35 1 0.57544 -0.56601 -0.20187 -0.19125 -0.14823 D34 A21 D36 R10 R3 1 -0.13846 0.11505 0.10876 0.10287 0.10281 RFO step: Lambda0=4.210805263D-05 Lambda=-2.29037138D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04860823 RMS(Int)= 0.02310842 Iteration 2 RMS(Cart)= 0.01763425 RMS(Int)= 0.00307640 Iteration 3 RMS(Cart)= 0.00064670 RMS(Int)= 0.00298708 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00298708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00002 0.00000 0.00023 0.00023 2.03020 R2 2.02656 0.00057 0.00000 0.00298 0.00298 2.02953 R3 2.61958 -0.00053 0.00000 -0.00030 -0.00200 2.61758 R4 3.92600 -0.00619 0.00000 -0.05543 -0.05523 3.87077 R5 2.03105 0.00056 0.00000 0.00297 0.00297 2.03402 R6 2.60815 -0.00061 0.00000 0.00852 0.00702 2.61517 R7 2.02969 0.00006 0.00000 0.00057 0.00057 2.03025 R8 2.02548 0.00056 0.00000 0.00294 0.00294 2.02842 R9 3.95107 -0.00448 0.00000 -0.08399 -0.08350 3.86757 R10 4.41636 0.00253 0.00000 0.03882 0.03790 4.45426 R11 2.03556 0.00015 0.00000 0.00088 0.00088 2.03644 R12 2.02629 0.00043 0.00000 0.00261 0.00261 2.02890 R13 2.65784 -0.00530 0.00000 -0.03143 -0.02990 2.62794 R14 2.04125 -0.00307 0.00000 -0.01668 -0.01668 2.02457 R15 2.65023 -0.00753 0.00000 -0.02860 -0.02691 2.62332 R16 2.03558 0.00028 0.00000 0.00144 0.00144 2.03702 R17 2.02421 0.00069 0.00000 0.00623 0.00689 2.03110 A1 2.00687 -0.00031 0.00000 -0.00827 -0.00837 1.99850 A2 2.10170 -0.00052 0.00000 -0.01168 -0.01278 2.08892 A3 1.72504 0.00122 0.00000 0.01420 0.01501 1.74004 A4 2.06435 0.00041 0.00000 0.00768 0.00876 2.07310 A5 1.71396 -0.00118 0.00000 -0.01601 -0.01594 1.69803 A6 1.71398 0.00076 0.00000 0.02567 0.02451 1.73848 A7 2.07074 0.00061 0.00000 0.00095 -0.00047 2.07027 A8 2.10728 -0.00162 0.00000 -0.01083 -0.00933 2.09795 A9 2.07335 0.00049 0.00000 -0.00207 -0.00341 2.06994 A10 2.10363 -0.00043 0.00000 -0.01297 -0.01470 2.08893 A11 2.07745 -0.00008 0.00000 -0.00136 -0.00045 2.07699 A12 1.70162 0.00127 0.00000 0.03513 0.03401 1.73564 A13 1.50159 0.00125 0.00000 0.03459 0.03394 1.53552 A14 2.01078 -0.00019 0.00000 -0.00786 -0.00820 2.00258 A15 1.70821 0.00107 0.00000 0.01537 0.01603 1.72424 A16 1.44103 0.00103 0.00000 0.01370 0.01431 1.45534 A17 1.70297 -0.00084 0.00000 -0.00216 -0.00186 1.70110 A18 2.17527 -0.00095 0.00000 -0.00533 -0.00579 2.16948 A19 1.84985 -0.00415 0.00000 -0.04825 -0.04976 1.80010 A20 1.56856 0.00446 0.00000 0.05609 0.05569 1.62425 A21 1.79465 -0.00016 0.00000 -0.00936 -0.00640 1.78824 A22 1.97188 0.00006 0.00000 0.00775 0.00891 1.98079 A23 2.05572 0.00102 0.00000 0.00743 0.00523 2.06095 A24 2.11178 -0.00120 0.00000 -0.01389 -0.01345 2.09833 A25 2.04796 0.00150 0.00000 0.05406 0.03600 2.08396 A26 2.10352 0.00207 0.00000 0.01535 0.00754 2.11106 A27 2.04989 0.00112 0.00000 0.05025 0.03205 2.08195 A28 1.78971 -0.00091 0.00000 -0.00683 -0.00424 1.78547 A29 1.84915 -0.00358 0.00000 -0.05405 -0.05516 1.79399 A30 2.05634 0.00109 0.00000 0.00847 0.00614 2.06248 A31 2.12249 -0.00078 0.00000 -0.01834 -0.01744 2.10505 A32 1.96974 0.00024 0.00000 0.00976 0.01059 1.98032 D1 0.30965 0.00111 0.00000 0.01936 0.01910 0.32874 D2 -3.10341 -0.00102 0.00000 -0.03083 -0.03161 -3.13502 D3 2.93977 0.00012 0.00000 -0.00929 -0.00912 2.93065 D4 -0.47329 -0.00200 0.00000 -0.05949 -0.05982 -0.53311 D5 -1.52898 -0.00069 0.00000 -0.01071 -0.01059 -1.53957 D6 1.34115 -0.00281 0.00000 -0.06090 -0.06129 1.27986 D7 1.01306 0.00097 0.00000 0.02329 0.02257 1.03563 D8 -0.97525 0.00003 0.00000 0.00366 0.00400 -0.97124 D9 -3.10188 0.00011 0.00000 0.00438 0.00347 -3.09841 D10 -1.02930 0.00129 0.00000 0.03244 0.03176 -0.99754 D11 -3.01761 0.00035 0.00000 0.01281 0.01319 -3.00442 D12 1.13894 0.00043 0.00000 0.01353 0.01266 1.15160 D13 -3.12876 0.00097 0.00000 0.02202 0.02067 -3.10810 D14 1.16611 0.00002 0.00000 0.00239 0.00210 1.16821 D15 -0.96052 0.00010 0.00000 0.00311 0.00156 -0.95895 D16 3.12678 0.00085 0.00000 0.02037 0.02140 -3.13501 D17 0.45247 0.00256 0.00000 0.07574 0.07610 0.52857 D18 -1.34531 0.00281 0.00000 0.05756 0.05780 -1.28751 D19 -1.77827 0.00291 0.00000 0.06013 0.06065 -1.71762 D20 -0.28668 -0.00126 0.00000 -0.02944 -0.02885 -0.31553 D21 -2.96099 0.00046 0.00000 0.02593 0.02585 -2.93513 D22 1.52442 0.00070 0.00000 0.00774 0.00755 1.53197 D23 1.09145 0.00080 0.00000 0.01032 0.01041 1.10186 D24 0.98306 -0.00019 0.00000 -0.00812 -0.00627 0.97679 D25 -3.13396 -0.00106 0.00000 -0.02686 -0.02528 3.12395 D26 3.11887 -0.00007 0.00000 -0.00917 -0.00824 3.11063 D27 -0.99815 -0.00093 0.00000 -0.02791 -0.02725 -1.02540 D28 -1.12435 -0.00021 0.00000 -0.01440 -0.01361 -1.13796 D29 1.04181 -0.00107 0.00000 -0.03314 -0.03261 1.00920 D30 -2.43263 0.01388 0.00000 0.32863 0.32988 -2.10275 D31 1.14306 0.00185 0.00000 0.01560 0.01620 1.15925 D32 -0.40706 0.00914 0.00000 0.26604 0.26678 -0.14028 D33 -3.11456 -0.00289 0.00000 -0.04699 -0.04691 3.12172 D34 2.14525 0.00896 0.00000 0.27119 0.27114 2.41639 D35 -0.56225 -0.00306 0.00000 -0.04183 -0.04255 -0.60479 D36 -1.15129 -0.00120 0.00000 -0.01509 -0.01562 -1.16691 D37 3.11032 0.00331 0.00000 0.05227 0.05211 -3.12076 D38 0.54138 0.00213 0.00000 0.04906 0.04989 0.59127 D39 2.42486 -0.01333 0.00000 -0.32936 -0.32991 2.09495 D40 0.40329 -0.00882 0.00000 -0.26199 -0.26218 0.14110 D41 -2.16565 -0.01000 0.00000 -0.26520 -0.26439 -2.43005 Item Value Threshold Converged? Maximum Force 0.013876 0.000450 NO RMS Force 0.003395 0.000300 NO Maximum Displacement 0.347197 0.001800 NO RMS Displacement 0.064781 0.001200 NO Predicted change in Energy=-1.794827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003149 -1.198718 -0.266660 2 1 0 -1.322949 -2.121886 0.180198 3 1 0 -0.848067 -1.247893 -1.328249 4 6 0 -1.391468 0.006228 0.295466 5 1 0 -1.735826 0.012156 1.315235 6 6 0 -0.992135 1.201763 -0.275826 7 1 0 -1.293076 2.131508 0.170565 8 1 0 -0.831594 1.243814 -1.336311 9 6 0 0.969400 -1.213437 0.285122 10 1 0 1.340980 -2.122665 -0.158205 11 1 0 0.736328 -1.310286 1.328682 12 6 0 1.431170 -0.002693 -0.219624 13 1 0 2.229042 -0.000939 -0.934605 14 6 0 0.974387 1.204600 0.291161 15 1 0 1.347612 2.116195 -0.146629 16 1 0 0.727773 1.299827 1.332956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074334 0.000000 3 H 1.073983 1.806873 0.000000 4 C 1.385162 2.132335 2.122394 0.000000 5 H 2.122598 2.452123 3.060040 1.076357 0.000000 6 C 2.400524 3.371059 2.670050 1.383887 2.121253 7 H 3.371295 4.253510 3.723551 2.131219 2.449071 8 H 2.671994 3.724134 2.491775 2.123152 3.060280 9 C 2.048324 2.468026 2.430502 2.657328 3.143479 10 H 2.521979 2.685337 2.631759 3.493461 4.024328 11 H 2.362910 2.493658 3.094105 2.707076 2.803672 12 C 2.712673 3.498000 2.823915 2.869264 3.519357 13 H 3.511109 4.284605 3.343419 3.823770 4.558742 14 C 3.161922 4.044203 3.458114 2.652052 3.133034 15 H 4.065604 5.019965 4.187401 3.485680 4.008942 16 H 3.434763 4.152401 4.007015 2.690904 2.779880 6 7 8 9 10 6 C 0.000000 7 H 1.074363 0.000000 8 H 1.073393 1.808768 0.000000 9 C 3.161562 4.039874 3.451190 0.000000 10 H 4.063136 5.014412 4.176265 1.077638 0.000000 11 H 3.445638 4.160008 4.010486 1.073648 1.798998 12 C 2.706710 3.482611 2.814404 1.390648 2.122778 13 H 3.500924 4.263104 3.328404 2.131803 2.427585 14 C 2.046629 2.452568 2.431413 2.418050 3.377427 15 H 2.515412 2.659714 2.631602 3.378743 4.238881 16 H 2.357091 2.475212 3.091885 2.733650 3.783257 11 12 13 14 15 11 H 0.000000 12 C 2.142395 0.000000 13 H 3.010823 1.071355 0.000000 14 C 2.730893 1.388203 2.128377 0.000000 15 H 3.780342 2.121791 2.424889 1.077943 0.000000 16 H 2.610131 2.145188 3.014571 1.074813 1.799952 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 1.017532 1.196698 -0.267365 2 1 0 1.328466 2.119536 0.186380 3 1 0 0.886936 1.245695 -1.332252 4 6 0 1.390920 -0.008639 0.303965 5 1 0 1.711771 -0.014705 1.331371 6 6 0 1.002896 -1.203766 -0.275907 7 1 0 1.292025 -2.133809 0.177612 8 1 0 0.866670 -1.245987 -1.339783 9 6 0 -0.967136 1.214774 0.238990 10 1 0 -1.326989 2.124412 -0.213081 11 1 0 -0.757924 1.311669 1.287589 12 6 0 -1.419133 0.004562 -0.275782 13 1 0 -2.200386 0.003791 -1.008888 14 6 0 -0.976124 -1.203251 0.245793 15 1 0 -1.340659 -2.114426 -0.200117 16 1 0 -0.753640 -1.298452 1.293009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6155428 3.9719546 2.4471217 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 231.2460085455 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000037 -0.000396 0.007495 Ang= 0.86 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=4724578. 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) = -231.608669204 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006366584 -0.001402404 0.000584452 2 1 -0.000109810 -0.000531713 0.000268162 3 1 -0.000710373 -0.000662733 0.000374936 4 6 -0.006744092 -0.000088151 -0.004035910 5 1 -0.000591317 -0.000023953 -0.000862096 6 6 0.005599548 0.001744815 0.001841316 7 1 -0.000957202 0.000510991 -0.000380191 8 1 -0.000721986 0.000704896 0.000125567 9 6 -0.004252168 -0.002607431 -0.004185992 10 1 0.000934380 0.000168348 0.001593440 11 1 -0.001847866 0.000796575 -0.000611531 12 6 0.020366411 -0.000920368 0.026966440 13 1 -0.013519438 -0.000051768 -0.018510055 14 6 -0.003915043 0.004000608 -0.003474073 15 1 0.001169542 -0.000419475 0.001794743 16 1 -0.001067169 -0.001218236 -0.001489208 ------------------------------------------------------------------- Cartesian Forces: Max 0.026966440 RMS 0.006322596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007736821 RMS 0.001973771 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06986 0.00962 0.01136 0.01985 0.02275 Eigenvalues --- 0.02424 0.02946 0.03375 0.04664 0.05357 Eigenvalues --- 0.06026 0.06563 0.06647 0.07474 0.07845 Eigenvalues --- 0.07982 0.08253 0.08780 0.09202 0.09527 Eigenvalues --- 0.09900 0.11150 0.14028 0.14782 0.15363 Eigenvalues --- 0.15847 0.16493 0.21366 0.32687 0.36014 Eigenvalues --- 0.36336 0.36350 0.36622 0.36730 0.36759 Eigenvalues --- 0.36921 0.36977 0.37018 0.41515 0.44713 Eigenvalues --- 0.46759 0.48297 Eigenvectors required to have negative eigenvalues: R9 R4 D41 D38 D35 1 0.57494 -0.56610 -0.20196 -0.19041 -0.14737 D34 A21 D36 R10 R3 1 -0.13634 0.11616 0.11043 0.10559 0.10267 RFO step: Lambda0=4.696796944D-07 Lambda=-1.19832139D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04045638 RMS(Int)= 0.01897976 Iteration 2 RMS(Cart)= 0.01346514 RMS(Int)= 0.00228897 Iteration 3 RMS(Cart)= 0.00039162 RMS(Int)= 0.00224267 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00224267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03020 0.00060 0.00000 0.00295 0.00295 2.03315 R2 2.02953 -0.00044 0.00000 -0.00100 -0.00100 2.02854 R3 2.61758 0.00144 0.00000 0.00567 0.00449 2.62207 R4 3.87077 -0.00161 0.00000 0.01581 0.01594 3.88671 R5 2.03402 -0.00063 0.00000 -0.00191 -0.00191 2.03211 R6 2.61517 0.00156 0.00000 0.00773 0.00650 2.62166 R7 2.03025 0.00055 0.00000 0.00281 0.00281 2.03306 R8 2.02842 -0.00020 0.00000 0.00026 0.00026 2.02867 R9 3.86757 -0.00141 0.00000 0.00454 0.00476 3.87233 R10 4.45426 0.00120 0.00000 0.03222 0.03182 4.48608 R11 2.03644 -0.00048 0.00000 -0.00209 -0.00209 2.03435 R12 2.02890 -0.00027 0.00000 -0.00058 -0.00058 2.02832 R13 2.62794 0.00174 0.00000 -0.00495 -0.00370 2.62424 R14 2.02457 0.00228 0.00000 0.00480 0.00480 2.02937 R15 2.62332 0.00283 0.00000 -0.00278 -0.00161 2.62172 R16 2.03702 -0.00068 0.00000 -0.00284 -0.00284 2.03418 R17 2.03110 -0.00103 0.00000 -0.00225 -0.00207 2.02903 A1 1.99850 -0.00013 0.00000 -0.00628 -0.00641 1.99209 A2 2.08892 0.00007 0.00000 -0.00208 -0.00288 2.08603 A3 1.74004 0.00008 0.00000 0.00513 0.00594 1.74598 A4 2.07310 -0.00031 0.00000 0.00075 0.00179 2.07489 A5 1.69803 -0.00077 0.00000 -0.01510 -0.01503 1.68300 A6 1.73848 0.00134 0.00000 0.02347 0.02215 1.76063 A7 2.07027 -0.00032 0.00000 -0.00735 -0.00817 2.06210 A8 2.09795 0.00016 0.00000 0.00488 0.00608 2.10403 A9 2.06994 -0.00015 0.00000 -0.00583 -0.00670 2.06324 A10 2.08893 0.00015 0.00000 -0.00313 -0.00425 2.08468 A11 2.07699 -0.00048 0.00000 -0.00456 -0.00368 2.07331 A12 1.73564 0.00115 0.00000 0.02723 0.02625 1.76189 A13 1.53552 0.00149 0.00000 0.02977 0.02863 1.56416 A14 2.00258 -0.00031 0.00000 -0.00908 -0.00922 1.99336 A15 1.72424 0.00053 0.00000 0.01358 0.01404 1.73828 A16 1.45534 0.00075 0.00000 0.01565 0.01606 1.47140 A17 1.70110 -0.00044 0.00000 -0.00840 -0.00833 1.69277 A18 2.16948 -0.00089 0.00000 -0.01351 -0.01338 2.15610 A19 1.80010 -0.00138 0.00000 -0.03277 -0.03348 1.76662 A20 1.62425 0.00174 0.00000 0.02119 0.02067 1.64492 A21 1.78824 -0.00082 0.00000 -0.00716 -0.00512 1.78312 A22 1.98079 -0.00015 0.00000 0.00480 0.00515 1.98594 A23 2.06095 0.00098 0.00000 0.01726 0.01586 2.07681 A24 2.09833 -0.00059 0.00000 -0.01219 -0.01158 2.08675 A25 2.08396 -0.00033 0.00000 0.00722 -0.00644 2.07753 A26 2.11106 0.00114 0.00000 0.01300 0.00711 2.11817 A27 2.08195 -0.00005 0.00000 0.00860 -0.00506 2.07688 A28 1.78547 -0.00086 0.00000 -0.00327 -0.00166 1.78381 A29 1.79399 -0.00118 0.00000 -0.02863 -0.02916 1.76483 A30 2.06248 0.00092 0.00000 0.01744 0.01627 2.07874 A31 2.10505 -0.00055 0.00000 -0.01509 -0.01445 2.09059 A32 1.98032 -0.00020 0.00000 0.00514 0.00534 1.98567 D1 0.32874 0.00044 0.00000 0.00064 0.00039 0.32914 D2 -3.13502 -0.00065 0.00000 -0.02929 -0.03004 3.11812 D3 2.93065 -0.00035 0.00000 -0.01665 -0.01648 2.91417 D4 -0.53311 -0.00143 0.00000 -0.04658 -0.04691 -0.58003 D5 -1.53957 -0.00055 0.00000 -0.02001 -0.02020 -1.55976 D6 1.27986 -0.00163 0.00000 -0.04994 -0.05063 1.22922 D7 1.03563 0.00001 0.00000 0.00184 0.00157 1.03720 D8 -0.97124 -0.00009 0.00000 -0.00364 -0.00357 -0.97481 D9 -3.09841 0.00018 0.00000 0.00429 0.00349 -3.09492 D10 -0.99754 0.00033 0.00000 0.01104 0.01072 -0.98682 D11 -3.00442 0.00023 0.00000 0.00556 0.00559 -2.99884 D12 1.15160 0.00049 0.00000 0.01350 0.01264 1.16424 D13 -3.10810 0.00053 0.00000 0.00852 0.00759 -3.10051 D14 1.16821 0.00043 0.00000 0.00304 0.00245 1.17066 D15 -0.95895 0.00069 0.00000 0.01098 0.00951 -0.94945 D16 -3.13501 0.00025 0.00000 0.01953 0.02035 -3.11466 D17 0.52857 0.00170 0.00000 0.05750 0.05777 0.58634 D18 -1.28751 0.00167 0.00000 0.05217 0.05272 -1.23479 D19 -1.71762 0.00196 0.00000 0.05537 0.05579 -1.66183 D20 -0.31553 -0.00087 0.00000 -0.01068 -0.01037 -0.32590 D21 -2.93513 0.00059 0.00000 0.02730 0.02705 -2.90809 D22 1.53197 0.00055 0.00000 0.02197 0.02200 1.55397 D23 1.10186 0.00085 0.00000 0.02517 0.02506 1.12693 D24 0.97679 -0.00086 0.00000 -0.01889 -0.01743 0.95936 D25 3.12395 -0.00067 0.00000 -0.01266 -0.01184 3.11210 D26 3.11063 -0.00021 0.00000 -0.01035 -0.00945 3.10118 D27 -1.02540 -0.00003 0.00000 -0.00412 -0.00387 -1.02927 D28 -1.13796 -0.00052 0.00000 -0.01873 -0.01792 -1.15588 D29 1.00920 -0.00034 0.00000 -0.01250 -0.01234 0.99686 D30 -2.10275 0.00773 0.00000 0.28624 0.28631 -1.81645 D31 1.15925 0.00033 0.00000 0.00750 0.00837 1.16762 D32 -0.14028 0.00595 0.00000 0.24930 0.24902 0.10874 D33 3.12172 -0.00145 0.00000 -0.02944 -0.02891 3.09280 D34 2.41639 0.00635 0.00000 0.26937 0.26862 2.68501 D35 -0.60479 -0.00105 0.00000 -0.00936 -0.00932 -0.61411 D36 -1.16691 -0.00036 0.00000 -0.00526 -0.00590 -1.17282 D37 -3.12076 0.00123 0.00000 0.02400 0.02364 -3.09712 D38 0.59127 0.00094 0.00000 0.00770 0.00784 0.59911 D39 2.09495 -0.00774 0.00000 -0.28358 -0.28365 1.81131 D40 0.14110 -0.00615 0.00000 -0.25432 -0.25410 -0.11299 D41 -2.43005 -0.00643 0.00000 -0.27062 -0.26990 -2.69995 Item Value Threshold Converged? Maximum Force 0.007737 0.000450 NO RMS Force 0.001974 0.000300 NO Maximum Displacement 0.321974 0.001800 NO RMS Displacement 0.052087 0.001200 NO Predicted change in Energy=-8.686509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983451 -1.202224 -0.267938 2 1 0 -1.316176 -2.123900 0.176312 3 1 0 -0.796893 -1.265751 -1.323147 4 6 0 -1.407129 0.006274 0.266193 5 1 0 -1.793255 0.009803 1.269822 6 6 0 -0.969256 1.207492 -0.272336 7 1 0 -1.289229 2.133857 0.171418 8 1 0 -0.788050 1.264908 -1.328901 9 6 0 0.988715 -1.214388 0.315731 10 1 0 1.334239 -2.130036 -0.132735 11 1 0 0.761706 -1.303063 1.361037 12 6 0 1.449573 -0.003879 -0.185005 13 1 0 2.058661 -0.003729 -1.069463 14 6 0 0.993175 1.206063 0.317478 15 1 0 1.343654 2.122485 -0.125310 16 1 0 0.752144 1.293661 1.360120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075895 0.000000 3 H 1.073455 1.804009 0.000000 4 C 1.387540 2.134008 2.125191 0.000000 5 H 2.118843 2.444597 3.056675 1.075349 0.000000 6 C 2.409761 3.379320 2.692739 1.387325 2.119358 7 H 3.378753 4.257845 3.746125 2.132954 2.443796 8 H 2.692688 3.745478 2.530682 2.124087 3.055992 9 C 2.056759 2.481768 2.424243 2.689338 3.185638 10 H 2.500160 2.668379 2.589554 3.498294 4.040705 11 H 2.389414 2.528822 3.104105 2.759871 2.873980 12 C 2.713396 3.503485 2.816789 2.892132 3.554243 13 H 3.366494 4.175716 3.132291 3.714267 4.506627 14 C 3.170112 4.054834 3.464947 2.683949 3.178393 15 H 4.060721 5.019707 4.182930 3.492625 4.031131 16 H 3.448522 4.166421 4.018709 2.741623 2.852279 6 7 8 9 10 6 C 0.000000 7 H 1.075850 0.000000 8 H 1.073528 1.804774 0.000000 9 C 3.169381 4.052234 3.465346 0.000000 10 H 4.057668 5.015563 4.178585 1.076532 0.000000 11 H 3.459338 4.175398 4.028894 1.073341 1.800842 12 C 2.706618 3.492562 2.815187 1.388690 2.129925 13 H 3.357194 4.161421 3.127381 2.128202 2.433810 14 C 2.049151 2.468097 2.426271 2.420456 3.383574 15 H 2.491663 2.649575 2.593884 3.384557 4.252538 16 H 2.373932 2.507218 3.099009 2.727091 3.780099 11 12 13 14 15 11 H 0.000000 12 C 2.133374 0.000000 13 H 3.045930 1.073897 0.000000 14 C 2.727326 1.387353 2.126608 0.000000 15 H 3.779189 2.129837 2.433813 1.076442 0.000000 16 H 2.596741 2.134813 3.048455 1.073718 1.800927 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 1.006222 1.204317 -0.261625 2 1 0 1.319994 2.126962 0.194251 3 1 0 0.859002 1.266955 -1.323090 4 6 0 1.412503 -0.002954 0.288558 5 1 0 1.760936 -0.005146 1.305890 6 6 0 0.997825 -1.205427 -0.265310 7 1 0 1.303186 -2.130848 0.190545 8 1 0 0.856286 -1.263721 -1.327869 9 6 0 -0.986364 1.212092 0.248079 10 1 0 -1.317057 2.126734 -0.213433 11 1 0 -0.798707 1.301747 1.301078 12 6 0 -1.425399 0.000289 -0.268874 13 1 0 -2.001074 -0.001671 -1.175433 14 6 0 -0.985236 -1.208362 0.250903 15 1 0 -1.316817 -2.125795 -0.204177 16 1 0 -0.783056 -1.294947 1.301854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900604 3.9523688 2.4355981 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 230.8562698021 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000078 0.002154 -0.001840 Ang= 0.32 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=4724593. 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) = -231.617180008 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002513999 0.000581547 0.000469076 2 1 0.000322530 0.000430636 0.000219943 3 1 -0.000017445 -0.000231190 -0.000285073 4 6 0.000237186 -0.001034029 -0.001347865 5 1 -0.001156334 0.000051389 0.000036279 6 6 0.002645591 0.000264589 0.000336023 7 1 -0.000160703 -0.000338938 -0.000133889 8 1 0.000275505 0.000415549 -0.000184249 9 6 -0.003099039 0.000236667 -0.001370933 10 1 0.000995024 0.000523829 0.000655712 11 1 -0.000966698 0.000491607 0.000007044 12 6 0.009487987 -0.001514152 0.008017987 13 1 -0.007683918 -0.000001273 -0.006237825 14 6 -0.004973191 0.001389254 -0.000819218 15 1 0.001231184 -0.000562952 0.000663199 16 1 0.000348322 -0.000702533 -0.000026211 ------------------------------------------------------------------- Cartesian Forces: Max 0.009487987 RMS 0.002575710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003751102 RMS 0.000951039 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06967 0.01033 0.01416 0.01727 0.02280 Eigenvalues --- 0.02499 0.02931 0.03402 0.04684 0.05409 Eigenvalues --- 0.05997 0.06471 0.06682 0.07498 0.07912 Eigenvalues --- 0.07984 0.08249 0.08709 0.09055 0.09616 Eigenvalues --- 0.09971 0.11172 0.14145 0.14670 0.15333 Eigenvalues --- 0.15767 0.16585 0.21379 0.32637 0.36013 Eigenvalues --- 0.36336 0.36350 0.36622 0.36731 0.36760 Eigenvalues --- 0.36921 0.36977 0.37018 0.41611 0.44759 Eigenvalues --- 0.46773 0.48370 Eigenvectors required to have negative eigenvalues: R9 R4 D41 D38 D35 1 0.57553 -0.56687 -0.19511 -0.19079 -0.14749 D34 A21 D36 D39 R10 1 -0.14217 0.11663 0.11049 0.10618 0.10475 RFO step: Lambda0=1.590001390D-05 Lambda=-3.71391030D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04492887 RMS(Int)= 0.00273324 Iteration 2 RMS(Cart)= 0.00235515 RMS(Int)= 0.00073124 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00073121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00038 0.00000 -0.00049 -0.00049 2.03265 R2 2.02854 0.00029 0.00000 0.00159 0.00159 2.03013 R3 2.62207 -0.00121 0.00000 0.00126 0.00085 2.62292 R4 3.88671 -0.00236 0.00000 -0.10100 -0.10093 3.78578 R5 2.03211 0.00045 0.00000 0.00185 0.00185 2.03397 R6 2.62166 -0.00013 0.00000 0.00242 0.00209 2.62376 R7 2.03306 -0.00030 0.00000 -0.00018 -0.00018 2.03288 R8 2.02867 0.00025 0.00000 0.00141 0.00141 2.03008 R9 3.87233 -0.00285 0.00000 -0.06580 -0.06555 3.80678 R10 4.48608 0.00091 0.00000 0.03518 0.03471 4.52079 R11 2.03435 -0.00040 0.00000 -0.00209 -0.00209 2.03226 R12 2.02832 0.00017 0.00000 0.00161 0.00161 2.02993 R13 2.62424 -0.00101 0.00000 -0.00618 -0.00585 2.61839 R14 2.02937 0.00078 0.00000 0.00220 0.00220 2.03157 R15 2.62172 0.00071 0.00000 -0.00117 -0.00077 2.62095 R16 2.03418 -0.00035 0.00000 -0.00201 -0.00201 2.03217 R17 2.02903 -0.00027 0.00000 0.00064 0.00108 2.03011 A1 1.99209 0.00009 0.00000 -0.00515 -0.00524 1.98685 A2 2.08603 -0.00017 0.00000 -0.00780 -0.00810 2.07793 A3 1.74598 -0.00008 0.00000 0.00617 0.00646 1.75244 A4 2.07489 0.00005 0.00000 -0.00006 0.00009 2.07498 A5 1.68300 -0.00045 0.00000 -0.00364 -0.00356 1.67944 A6 1.76063 0.00055 0.00000 0.02115 0.02068 1.78131 A7 2.06210 0.00015 0.00000 -0.00009 -0.00031 2.06179 A8 2.10403 -0.00021 0.00000 -0.00370 -0.00348 2.10055 A9 2.06324 0.00005 0.00000 -0.00155 -0.00173 2.06151 A10 2.08468 -0.00014 0.00000 -0.00757 -0.00791 2.07677 A11 2.07331 0.00011 0.00000 0.00119 0.00142 2.07473 A12 1.76189 0.00039 0.00000 0.01423 0.01381 1.77569 A13 1.56416 0.00032 0.00000 0.01413 0.01394 1.57809 A14 1.99336 -0.00006 0.00000 -0.00537 -0.00543 1.98793 A15 1.73828 0.00008 0.00000 0.01133 0.01140 1.74968 A16 1.47140 0.00033 0.00000 0.01491 0.01528 1.48669 A17 1.69277 -0.00032 0.00000 -0.00408 -0.00382 1.68895 A18 2.15610 -0.00053 0.00000 -0.00960 -0.00986 2.14624 A19 1.76662 -0.00030 0.00000 -0.01897 -0.01926 1.74736 A20 1.64492 0.00107 0.00000 0.04323 0.04323 1.68815 A21 1.78312 -0.00071 0.00000 -0.00664 -0.00617 1.77695 A22 1.98594 0.00008 0.00000 0.00120 0.00139 1.98733 A23 2.07681 -0.00001 0.00000 -0.00029 -0.00075 2.07606 A24 2.08675 -0.00007 0.00000 -0.00971 -0.00972 2.07704 A25 2.07753 -0.00036 0.00000 -0.00681 -0.01122 2.06631 A26 2.11817 0.00029 0.00000 -0.00828 -0.01036 2.10781 A27 2.07688 -0.00029 0.00000 -0.00624 -0.01060 2.06628 A28 1.78381 -0.00080 0.00000 -0.01382 -0.01357 1.77024 A29 1.76483 -0.00027 0.00000 -0.01302 -0.01324 1.75159 A30 2.07874 0.00000 0.00000 -0.00157 -0.00213 2.07661 A31 2.09059 -0.00065 0.00000 -0.01205 -0.01197 2.07863 A32 1.98567 0.00018 0.00000 0.00060 0.00053 1.98619 D1 0.32914 -0.00025 0.00000 0.00075 0.00065 0.32978 D2 3.11812 -0.00028 0.00000 -0.01640 -0.01668 3.10144 D3 2.91417 -0.00027 0.00000 -0.02629 -0.02618 2.88799 D4 -0.58003 -0.00030 0.00000 -0.04345 -0.04350 -0.62353 D5 -1.55976 -0.00045 0.00000 -0.01765 -0.01760 -1.57736 D6 1.22922 -0.00048 0.00000 -0.03480 -0.03492 1.19430 D7 1.03720 0.00030 0.00000 0.00300 0.00284 1.04004 D8 -0.97481 0.00000 0.00000 -0.00591 -0.00583 -0.98064 D9 -3.09492 -0.00010 0.00000 -0.00719 -0.00743 -3.10235 D10 -0.98682 0.00033 0.00000 0.00795 0.00783 -0.97900 D11 -2.99884 0.00003 0.00000 -0.00096 -0.00084 -2.99968 D12 1.16424 -0.00006 0.00000 -0.00224 -0.00245 1.16180 D13 -3.10051 0.00027 0.00000 0.00385 0.00359 -3.09692 D14 1.17066 -0.00003 0.00000 -0.00506 -0.00508 1.16558 D15 -0.94945 -0.00012 0.00000 -0.00634 -0.00668 -0.95613 D16 -3.11466 -0.00002 0.00000 0.01857 0.01891 -3.09575 D17 0.58634 0.00018 0.00000 0.04303 0.04314 0.62948 D18 -1.23479 0.00028 0.00000 0.03870 0.03864 -1.19615 D19 -1.66183 0.00055 0.00000 0.04434 0.04474 -1.61709 D20 -0.32590 -0.00003 0.00000 0.00170 0.00186 -0.32404 D21 -2.90809 0.00017 0.00000 0.02615 0.02610 -2.88199 D22 1.55397 0.00027 0.00000 0.02182 0.02160 1.57557 D23 1.12693 0.00054 0.00000 0.02746 0.02770 1.15463 D24 0.95936 0.00008 0.00000 0.00328 0.00374 0.96310 D25 3.11210 -0.00033 0.00000 -0.00870 -0.00841 3.10369 D26 3.10118 0.00008 0.00000 0.00365 0.00389 3.10507 D27 -1.02927 -0.00033 0.00000 -0.00833 -0.00826 -1.03753 D28 -1.15588 -0.00004 0.00000 -0.00045 -0.00022 -1.15610 D29 0.99686 -0.00045 0.00000 -0.01244 -0.01237 0.98449 D30 -1.81645 0.00351 0.00000 0.18904 0.18898 -1.62747 D31 1.16762 0.00082 0.00000 0.03112 0.03151 1.19913 D32 0.10874 0.00267 0.00000 0.16125 0.16111 0.26984 D33 3.09280 -0.00002 0.00000 0.00333 0.00364 3.09644 D34 2.68501 0.00270 0.00000 0.14467 0.14442 2.82943 D35 -0.61411 0.00001 0.00000 -0.01325 -0.01305 -0.62716 D36 -1.17282 -0.00106 0.00000 -0.02729 -0.02759 -1.20040 D37 -3.09712 -0.00018 0.00000 -0.00136 -0.00156 -3.09868 D38 0.59911 0.00069 0.00000 0.02424 0.02430 0.62341 D39 1.81131 -0.00375 0.00000 -0.18520 -0.18510 1.62620 D40 -0.11299 -0.00288 0.00000 -0.15927 -0.15908 -0.27208 D41 -2.69995 -0.00201 0.00000 -0.13367 -0.13322 -2.83317 Item Value Threshold Converged? Maximum Force 0.003751 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.304682 0.001800 NO RMS Displacement 0.045154 0.001200 NO Predicted change in Energy=-2.196531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941546 -1.201525 -0.264557 2 1 0 -1.285504 -2.120216 0.176675 3 1 0 -0.736352 -1.275231 -1.316497 4 6 0 -1.400221 0.004803 0.246235 5 1 0 -1.825432 0.008368 1.235005 6 6 0 -0.937424 1.207175 -0.271319 7 1 0 -1.274962 2.128749 0.169153 8 1 0 -0.737348 1.275812 -1.324562 9 6 0 0.971269 -1.207996 0.330852 10 1 0 1.305791 -2.126116 -0.118253 11 1 0 0.774888 -1.285670 1.384082 12 6 0 1.431368 -0.004942 -0.179872 13 1 0 1.897430 -0.005721 -1.148653 14 6 0 0.983474 1.202304 0.335463 15 1 0 1.328905 2.118696 -0.108771 16 1 0 0.784094 1.279084 1.388291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075634 0.000000 3 H 1.074297 1.801425 0.000000 4 C 1.387991 2.129250 2.126344 0.000000 5 H 2.119855 2.437716 3.056777 1.076329 0.000000 6 C 2.408713 3.375410 2.700956 1.388431 2.120073 7 H 3.374907 4.248985 3.752910 2.129033 2.436201 8 H 2.702315 3.753292 2.551056 2.126563 3.056424 9 C 2.003351 2.439045 2.373658 2.664959 3.180970 10 H 2.434501 2.608031 2.515978 3.463548 4.023914 11 H 2.381436 2.529726 3.094686 2.773286 2.908337 12 C 2.658892 3.461634 2.757637 2.863488 3.550888 13 H 3.204896 4.044584 2.928590 3.580549 4.420603 14 C 3.137533 4.026489 3.438742 2.669077 3.181919 15 H 4.025305 4.988486 4.152424 3.470260 4.026048 16 H 3.444294 4.160107 4.018974 2.774764 2.906517 6 7 8 9 10 6 C 0.000000 7 H 1.075754 0.000000 8 H 1.074273 1.802142 0.000000 9 C 3.136681 4.025613 3.439341 0.000000 10 H 4.020730 4.984653 4.147615 1.075428 0.000000 11 H 3.447700 4.163675 4.023033 1.074193 1.801448 12 C 2.662474 3.463911 2.766582 1.385593 2.125781 13 H 3.205812 4.044335 2.935187 2.119475 2.430604 14 C 2.014461 2.446731 2.392136 2.410334 3.374629 15 H 2.448171 2.618677 2.541260 3.374618 4.244885 16 H 2.392300 2.539279 3.110364 2.709017 3.759950 11 12 13 14 15 11 H 0.000000 12 C 2.125366 0.000000 13 H 3.051739 1.075058 0.000000 14 C 2.707973 1.386947 2.120669 0.000000 15 H 3.758357 2.127297 2.432636 1.075379 0.000000 16 H 2.564774 2.127633 3.053903 1.074287 1.800822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972513 1.201720 -0.254391 2 1 0 1.295934 2.120673 0.201584 3 1 0 0.814848 1.275032 -1.314523 4 6 0 1.408165 -0.004283 0.276913 5 1 0 1.788443 -0.007391 1.283821 6 6 0 0.969563 -1.206983 -0.260563 7 1 0 1.287263 -2.128299 0.194948 8 1 0 0.817120 -1.276013 -1.321723 9 6 0 -0.965164 1.207658 0.254319 10 1 0 -1.279462 2.125518 -0.209680 11 1 0 -0.816416 1.285724 1.315295 12 6 0 -1.401379 0.004280 -0.276213 13 1 0 -1.823365 0.004592 -1.264989 14 6 0 -0.976701 -1.202644 0.259144 15 1 0 -1.301459 -2.119298 -0.199896 16 1 0 -0.824883 -1.279032 1.319903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5997891 4.0737068 2.4886936 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 232.3192474243 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\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000098 0.000957 0.000883 Ang= -0.15 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=4724663. 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) = -231.619140943 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409601 -0.001750449 -0.000919760 2 1 -0.000423995 -0.000237976 -0.000095204 3 1 -0.001051518 -0.000103127 -0.000203535 4 6 -0.001013235 0.001486552 0.001253727 5 1 -0.000479661 -0.000011798 -0.000526474 6 6 -0.001375552 0.000458946 0.000428895 7 1 -0.000324235 0.000223625 -0.000207723 8 1 0.000107990 0.000155216 0.000107919 9 6 -0.001691182 -0.002922382 0.001053957 10 1 0.001125998 -0.000397010 0.000460240 11 1 -0.000163173 -0.000044504 0.000079751 12 6 0.006466391 0.002207854 0.000336422 13 1 -0.001680705 0.000106691 -0.001353502 14 6 0.000026093 0.000649734 -0.000357753 15 1 0.000733101 0.000375224 0.000105718 16 1 -0.000665918 -0.000196596 -0.000162676 ------------------------------------------------------------------- Cartesian Forces: Max 0.006466391 RMS 0.001296884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004197892 RMS 0.000722679 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06952 0.00903 0.01135 0.02072 0.02351 Eigenvalues --- 0.02551 0.02987 0.03479 0.04749 0.05644 Eigenvalues --- 0.06067 0.06441 0.06755 0.07431 0.07877 Eigenvalues --- 0.08003 0.08275 0.08647 0.08985 0.09670 Eigenvalues --- 0.10037 0.11177 0.14203 0.14521 0.15121 Eigenvalues --- 0.15368 0.16665 0.21396 0.32325 0.36013 Eigenvalues --- 0.36338 0.36352 0.36623 0.36731 0.36760 Eigenvalues --- 0.36921 0.36977 0.37018 0.41634 0.44726 Eigenvalues --- 0.46839 0.48385 Eigenvectors required to have negative eigenvalues: R9 R4 D41 D38 D35 1 0.57350 -0.56810 -0.19950 -0.18897 -0.14610 D34 A21 D36 R10 R3 1 -0.13340 0.11657 0.11240 0.10973 0.10299 RFO step: Lambda0=6.752120003D-06 Lambda=-7.51922872D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01808650 RMS(Int)= 0.00042320 Iteration 2 RMS(Cart)= 0.00033835 RMS(Int)= 0.00016785 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 0.00030 0.00000 0.00083 0.00083 2.03348 R2 2.03013 0.00001 0.00000 0.00014 0.00014 2.03027 R3 2.62292 0.00251 0.00000 0.00339 0.00332 2.62625 R4 3.78578 0.00226 0.00000 0.08920 0.08922 3.87500 R5 2.03397 -0.00029 0.00000 -0.00075 -0.00075 2.03321 R6 2.62376 0.00076 0.00000 0.00075 0.00066 2.62442 R7 2.03288 0.00021 0.00000 0.00056 0.00056 2.03344 R8 2.03008 -0.00008 0.00000 0.00024 0.00024 2.03032 R9 3.80678 0.00194 0.00000 0.06322 0.06329 3.87007 R10 4.52079 -0.00029 0.00000 0.01116 0.01105 4.53184 R11 2.03226 0.00050 0.00000 0.00113 0.00113 2.03340 R12 2.02993 0.00011 0.00000 -0.00008 -0.00008 2.02985 R13 2.61839 0.00420 0.00000 0.00938 0.00947 2.62786 R14 2.03157 0.00049 0.00000 0.00224 0.00224 2.03381 R15 2.62095 0.00143 0.00000 0.00115 0.00121 2.62216 R16 2.03217 0.00051 0.00000 0.00121 0.00121 2.03338 R17 2.03011 0.00023 0.00000 -0.00025 -0.00014 2.02996 A1 1.98685 -0.00015 0.00000 0.00045 0.00044 1.98729 A2 2.07793 -0.00012 0.00000 0.00006 0.00000 2.07793 A3 1.75244 0.00023 0.00000 0.00129 0.00134 1.75378 A4 2.07498 -0.00017 0.00000 0.00140 0.00148 2.07646 A5 1.67944 0.00069 0.00000 0.00311 0.00309 1.68253 A6 1.78131 -0.00011 0.00000 -0.00739 -0.00744 1.77386 A7 2.06179 -0.00017 0.00000 0.00032 0.00020 2.06199 A8 2.10055 0.00032 0.00000 0.00358 0.00364 2.10419 A9 2.06151 -0.00011 0.00000 0.00231 0.00219 2.06370 A10 2.07677 -0.00009 0.00000 0.00205 0.00200 2.07878 A11 2.07473 0.00011 0.00000 0.00102 0.00107 2.07580 A12 1.77569 0.00022 0.00000 0.00277 0.00268 1.77838 A13 1.57809 0.00012 0.00000 0.00267 0.00262 1.58071 A14 1.98793 -0.00011 0.00000 -0.00100 -0.00100 1.98693 A15 1.74968 0.00026 0.00000 0.00224 0.00221 1.75189 A16 1.48669 0.00018 0.00000 0.00312 0.00319 1.48988 A17 1.68895 -0.00033 0.00000 -0.00913 -0.00905 1.67989 A18 2.14624 -0.00017 0.00000 -0.00880 -0.00886 2.13738 A19 1.74736 0.00073 0.00000 0.00753 0.00746 1.75482 A20 1.68815 -0.00033 0.00000 -0.01680 -0.01686 1.67129 A21 1.77695 0.00024 0.00000 0.00099 0.00112 1.77807 A22 1.98733 -0.00011 0.00000 0.00248 0.00252 1.98985 A23 2.07606 -0.00028 0.00000 0.00372 0.00360 2.07966 A24 2.07704 0.00004 0.00000 -0.00183 -0.00183 2.07521 A25 2.06631 0.00034 0.00000 -0.00749 -0.00850 2.05781 A26 2.10781 -0.00081 0.00000 -0.00335 -0.00376 2.10405 A27 2.06628 0.00017 0.00000 -0.00932 -0.01031 2.05597 A28 1.77024 0.00085 0.00000 0.00990 0.00992 1.78016 A29 1.75159 0.00038 0.00000 0.00291 0.00281 1.75440 A30 2.07661 -0.00031 0.00000 0.00403 0.00391 2.08053 A31 2.07863 0.00014 0.00000 -0.00201 -0.00200 2.07663 A32 1.98619 0.00016 0.00000 0.00508 0.00505 1.99124 D1 0.32978 0.00017 0.00000 -0.01813 -0.01814 0.31164 D2 3.10144 0.00027 0.00000 0.00093 0.00088 3.10232 D3 2.88799 -0.00069 0.00000 -0.01445 -0.01444 2.87355 D4 -0.62353 -0.00059 0.00000 0.00461 0.00458 -0.61896 D5 -1.57736 0.00001 0.00000 -0.01483 -0.01485 -1.59221 D6 1.19430 0.00011 0.00000 0.00424 0.00417 1.19847 D7 1.04004 -0.00002 0.00000 -0.01084 -0.01086 1.02918 D8 -0.98064 0.00002 0.00000 -0.01076 -0.01073 -0.99137 D9 -3.10235 0.00002 0.00000 -0.00375 -0.00383 -3.10618 D10 -0.97900 -0.00009 0.00000 -0.01237 -0.01240 -0.99140 D11 -2.99968 -0.00005 0.00000 -0.01230 -0.01228 -3.01195 D12 1.16180 -0.00005 0.00000 -0.00528 -0.00537 1.15643 D13 -3.09692 -0.00010 0.00000 -0.01293 -0.01301 -3.10994 D14 1.16558 -0.00006 0.00000 -0.01285 -0.01289 1.15269 D15 -0.95613 -0.00006 0.00000 -0.00584 -0.00598 -0.96211 D16 -3.09575 -0.00014 0.00000 -0.00495 -0.00491 -3.10066 D17 0.62948 0.00007 0.00000 -0.00842 -0.00841 0.62106 D18 -1.19615 0.00028 0.00000 0.00042 0.00037 -1.19578 D19 -1.61709 0.00014 0.00000 0.00002 0.00011 -1.61698 D20 -0.32404 -0.00005 0.00000 0.01370 0.01371 -0.31032 D21 -2.88199 0.00016 0.00000 0.01022 0.01021 -2.87178 D22 1.57557 0.00037 0.00000 0.01907 0.01899 1.59456 D23 1.15463 0.00023 0.00000 0.01866 0.01874 1.17337 D24 0.96310 0.00000 0.00000 -0.00848 -0.00837 0.95472 D25 3.10369 0.00010 0.00000 0.00033 0.00039 3.10408 D26 3.10507 0.00007 0.00000 -0.00449 -0.00446 3.10061 D27 -1.03753 0.00017 0.00000 0.00432 0.00431 -1.03322 D28 -1.15610 -0.00007 0.00000 -0.00740 -0.00735 -1.16345 D29 0.98449 0.00003 0.00000 0.00141 0.00141 0.98590 D30 -1.62747 0.00029 0.00000 0.06835 0.06833 -1.55914 D31 1.19913 -0.00075 0.00000 -0.00547 -0.00541 1.19372 D32 0.26984 0.00121 0.00000 0.07966 0.07964 0.34948 D33 3.09644 0.00017 0.00000 0.00584 0.00590 3.10234 D34 2.82943 0.00051 0.00000 0.08854 0.08846 2.91789 D35 -0.62716 -0.00053 0.00000 0.01471 0.01472 -0.61244 D36 -1.20040 0.00100 0.00000 0.01080 0.01066 -1.18974 D37 -3.09868 0.00010 0.00000 -0.00081 -0.00092 -3.09960 D38 0.62341 0.00006 0.00000 -0.01565 -0.01566 0.60774 D39 1.62620 -0.00001 0.00000 -0.06270 -0.06268 1.56352 D40 -0.27208 -0.00091 0.00000 -0.07431 -0.07426 -0.34634 D41 -2.83317 -0.00095 0.00000 -0.08915 -0.08901 -2.92218 Item Value Threshold Converged? Maximum Force 0.004198 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.061320 0.001800 NO RMS Displacement 0.018078 0.001200 NO Predicted change in Energy=-3.916697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958771 -1.203855 -0.273053 2 1 0 -1.304766 -2.122995 0.166724 3 1 0 -0.754213 -1.275485 -1.325336 4 6 0 -1.411304 0.004121 0.244064 5 1 0 -1.848102 0.003417 1.227340 6 6 0 -0.949369 1.209178 -0.268938 7 1 0 -1.286242 2.130117 0.174091 8 1 0 -0.746286 1.282330 -1.321430 9 6 0 0.997649 -1.209630 0.341104 10 1 0 1.338240 -2.132417 -0.095128 11 1 0 0.780809 -1.276348 1.391021 12 6 0 1.462803 -0.004535 -0.173827 13 1 0 1.872485 -0.006720 -1.169045 14 6 0 1.007252 1.203005 0.335799 15 1 0 1.351913 2.122248 -0.104680 16 1 0 0.786332 1.275144 1.384569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076073 0.000000 3 H 1.074372 1.802116 0.000000 4 C 1.389749 2.131187 2.128891 0.000000 5 H 2.121224 2.437570 3.057505 1.075929 0.000000 6 C 2.413055 3.379273 2.706956 1.388782 2.121420 7 H 3.379726 4.253160 3.758918 2.130821 2.438826 8 H 2.706540 3.758023 2.557830 2.127636 3.057097 9 C 2.050561 2.483095 2.418756 2.699196 3.217948 10 H 2.483977 2.655962 2.574122 3.498547 4.057521 11 H 2.408431 2.562292 3.120079 2.785762 2.928440 12 C 2.704115 3.501897 2.802935 2.904341 3.595194 13 H 3.201867 4.044481 2.921256 3.574950 4.425554 14 C 3.166848 4.054170 3.464829 2.700953 3.222871 15 H 4.053464 5.015346 4.179756 3.499064 4.062489 16 H 3.455219 4.171714 4.027726 2.783138 2.929548 6 7 8 9 10 6 C 0.000000 7 H 1.076052 0.000000 8 H 1.074399 1.801909 0.000000 9 C 3.164437 4.049440 3.466294 0.000000 10 H 4.053347 5.012941 4.184443 1.076028 0.000000 11 H 3.453522 4.166248 4.029422 1.074150 1.803392 12 C 2.701984 3.497862 2.802336 1.390602 2.132977 13 H 3.201791 4.043222 2.922813 2.119642 2.440759 14 C 2.047953 2.479073 2.414041 2.412660 3.379392 15 H 2.481245 2.652855 2.566785 3.380182 4.254697 16 H 2.398145 2.547902 3.109888 2.703253 3.755739 11 12 13 14 15 11 H 0.000000 12 C 2.128702 0.000000 13 H 3.059028 1.076245 0.000000 14 C 2.704064 1.387587 2.115802 0.000000 15 H 3.756825 2.130794 2.436467 1.076020 0.000000 16 H 2.551506 2.126921 3.056772 1.074211 1.804253 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 1.003980 1.197048 -0.258473 2 1 0 1.333624 2.114338 0.197433 3 1 0 0.852360 1.269076 -1.319650 4 6 0 1.422520 -0.013349 0.281125 5 1 0 1.809979 -0.014588 1.284866 6 6 0 0.978879 -1.215871 -0.253515 7 1 0 1.287426 -2.138562 0.206189 8 1 0 0.827812 -1.288632 -1.314749 9 6 0 -0.980430 1.215857 0.257826 10 1 0 -1.293016 2.140425 -0.195275 11 1 0 -0.815536 1.282093 1.317175 12 6 0 -1.427191 0.013316 -0.278900 13 1 0 -1.786958 0.017259 -1.293226 14 6 0 -1.005262 -1.196671 0.253365 15 1 0 -1.333539 -2.114072 -0.203176 16 1 0 -0.837129 -1.269316 1.311847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5871058 3.9558398 2.4422131 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 230.9009786716 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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000167 0.001891 0.003430 Ang= 0.45 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=4724608. 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) = -231.619043348 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274039 0.000522740 0.000667819 2 1 0.000331399 0.000113174 0.000078655 3 1 0.000656126 0.000229306 0.000282687 4 6 0.003094943 -0.000387510 -0.000292112 5 1 0.000002522 0.000069326 -0.000045859 6 6 0.000491767 -0.000033738 -0.000348437 7 1 0.000240704 -0.000137173 0.000091429 8 1 0.000562212 -0.000200251 0.000260294 9 6 -0.001462307 0.001058369 -0.000615767 10 1 -0.000557345 0.000154049 -0.000131200 11 1 0.000575164 -0.000068074 0.000023512 12 6 -0.005760157 -0.001701684 -0.001965577 13 1 0.002052639 -0.000241142 0.000903999 14 6 -0.002113448 0.000583582 0.001018602 15 1 -0.000557554 -0.000130496 -0.000003164 16 1 0.001169297 0.000169522 0.000075120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005760157 RMS 0.001213257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003797849 RMS 0.000700912 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06964 0.00904 0.01269 0.02154 0.02384 Eigenvalues --- 0.02710 0.03058 0.03547 0.04710 0.05899 Eigenvalues --- 0.06431 0.06558 0.06777 0.07502 0.07915 Eigenvalues --- 0.07984 0.08379 0.08810 0.09055 0.09729 Eigenvalues --- 0.10146 0.11329 0.14362 0.14575 0.14960 Eigenvalues --- 0.15359 0.16683 0.21423 0.32539 0.36013 Eigenvalues --- 0.36340 0.36357 0.36623 0.36733 0.36762 Eigenvalues --- 0.36922 0.36978 0.37018 0.41744 0.44961 Eigenvalues --- 0.46927 0.48457 Eigenvectors required to have negative eigenvalues: R9 R4 D41 D38 D35 1 0.57385 -0.56938 -0.19492 -0.18792 -0.14772 D34 A21 D36 R10 D39 1 -0.13786 0.11714 0.11191 0.10554 0.10491 RFO step: Lambda0=4.278760634D-07 Lambda=-5.38257531D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00984106 RMS(Int)= 0.00008084 Iteration 2 RMS(Cart)= 0.00006596 RMS(Int)= 0.00003633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00017 0.00000 -0.00015 -0.00015 2.03333 R2 2.03027 -0.00017 0.00000 -0.00027 -0.00027 2.03000 R3 2.62625 -0.00130 0.00000 -0.00055 -0.00056 2.62568 R4 3.87500 -0.00380 0.00000 -0.05599 -0.05598 3.81902 R5 2.03321 -0.00004 0.00000 -0.00011 -0.00011 2.03310 R6 2.62442 -0.00092 0.00000 0.00048 0.00047 2.62489 R7 2.03344 -0.00016 0.00000 -0.00011 -0.00011 2.03333 R8 2.03032 -0.00016 0.00000 -0.00043 -0.00043 2.02989 R9 3.87007 -0.00302 0.00000 -0.04600 -0.04596 3.82411 R10 4.53184 0.00030 0.00000 -0.00618 -0.00624 4.52559 R11 2.03340 -0.00026 0.00000 -0.00018 -0.00018 2.03322 R12 2.02985 -0.00009 0.00000 0.00019 0.00019 2.03004 R13 2.62786 -0.00186 0.00000 -0.00220 -0.00218 2.62567 R14 2.03381 -0.00005 0.00000 -0.00046 -0.00046 2.03335 R15 2.62216 0.00058 0.00000 0.00277 0.00279 2.62495 R16 2.03338 -0.00029 0.00000 -0.00026 -0.00026 2.03312 R17 2.02996 -0.00033 0.00000 0.00023 0.00029 2.03025 A1 1.98729 0.00014 0.00000 -0.00077 -0.00078 1.98651 A2 2.07793 0.00024 0.00000 0.00007 0.00006 2.07799 A3 1.75378 -0.00029 0.00000 0.00091 0.00092 1.75470 A4 2.07646 -0.00008 0.00000 -0.00198 -0.00197 2.07450 A5 1.68253 -0.00033 0.00000 0.00057 0.00057 1.68310 A6 1.77386 0.00006 0.00000 0.00320 0.00319 1.77705 A7 2.06199 -0.00017 0.00000 0.00024 0.00022 2.06221 A8 2.10419 0.00058 0.00000 -0.00048 -0.00047 2.10373 A9 2.06370 -0.00029 0.00000 -0.00110 -0.00111 2.06258 A10 2.07878 0.00023 0.00000 -0.00073 -0.00074 2.07804 A11 2.07580 -0.00001 0.00000 -0.00070 -0.00069 2.07510 A12 1.77838 -0.00048 0.00000 -0.00135 -0.00138 1.77700 A13 1.58071 -0.00031 0.00000 -0.00097 -0.00096 1.57975 A14 1.98693 0.00009 0.00000 0.00015 0.00015 1.98708 A15 1.75189 -0.00010 0.00000 0.00063 0.00061 1.75250 A16 1.48988 0.00000 0.00000 0.00014 0.00017 1.49005 A17 1.67989 0.00003 0.00000 0.00323 0.00327 1.68316 A18 2.13738 -0.00017 0.00000 0.00300 0.00296 2.14035 A19 1.75482 -0.00034 0.00000 -0.00081 -0.00083 1.75399 A20 1.67129 0.00083 0.00000 0.01227 0.01226 1.68355 A21 1.77807 -0.00066 0.00000 -0.00211 -0.00208 1.77599 A22 1.98985 -0.00009 0.00000 -0.00297 -0.00299 1.98686 A23 2.07966 0.00036 0.00000 -0.00152 -0.00154 2.07812 A24 2.07521 -0.00016 0.00000 -0.00041 -0.00042 2.07479 A25 2.05781 -0.00028 0.00000 0.00448 0.00428 2.06208 A26 2.10405 0.00049 0.00000 0.00018 0.00009 2.10414 A27 2.05597 0.00024 0.00000 0.00643 0.00624 2.06221 A28 1.78016 -0.00098 0.00000 -0.00491 -0.00492 1.77524 A29 1.75440 -0.00038 0.00000 -0.00165 -0.00167 1.75273 A30 2.08053 0.00041 0.00000 -0.00216 -0.00220 2.07833 A31 2.07663 -0.00033 0.00000 -0.00068 -0.00071 2.07592 A32 1.99124 -0.00030 0.00000 -0.00413 -0.00417 1.98707 D1 0.31164 -0.00028 0.00000 0.00589 0.00589 0.31753 D2 3.10232 0.00006 0.00000 0.00142 0.00141 3.10372 D3 2.87355 0.00032 0.00000 0.00067 0.00067 2.87422 D4 -0.61896 0.00066 0.00000 -0.00381 -0.00381 -0.62277 D5 -1.59221 -0.00006 0.00000 0.00264 0.00264 -1.58957 D6 1.19847 0.00027 0.00000 -0.00183 -0.00184 1.19663 D7 1.02918 0.00003 0.00000 0.00250 0.00250 1.03168 D8 -0.99137 -0.00001 0.00000 0.00261 0.00261 -0.98876 D9 -3.10618 0.00006 0.00000 -0.00020 -0.00022 -3.10640 D10 -0.99140 0.00003 0.00000 0.00296 0.00296 -0.98844 D11 -3.01195 -0.00001 0.00000 0.00307 0.00307 -3.00888 D12 1.15643 0.00006 0.00000 0.00025 0.00024 1.15667 D13 -3.10994 0.00021 0.00000 0.00404 0.00403 -3.10590 D14 1.15269 0.00016 0.00000 0.00415 0.00415 1.15684 D15 -0.96211 0.00024 0.00000 0.00134 0.00131 -0.96080 D16 -3.10066 -0.00005 0.00000 0.00097 0.00098 -3.09968 D17 0.62106 -0.00067 0.00000 0.00330 0.00331 0.62437 D18 -1.19578 -0.00040 0.00000 0.00053 0.00050 -1.19528 D19 -1.61698 -0.00024 0.00000 0.00062 0.00067 -1.61631 D20 -0.31032 0.00031 0.00000 -0.00325 -0.00324 -0.31356 D21 -2.87178 -0.00031 0.00000 -0.00092 -0.00092 -2.87270 D22 1.59456 -0.00004 0.00000 -0.00368 -0.00372 1.59084 D23 1.17337 0.00012 0.00000 -0.00360 -0.00356 1.16981 D24 0.95472 -0.00011 0.00000 0.00381 0.00383 0.95856 D25 3.10408 -0.00016 0.00000 -0.00093 -0.00092 3.10316 D26 3.10061 -0.00007 0.00000 0.00276 0.00277 3.10338 D27 -1.03322 -0.00012 0.00000 -0.00197 -0.00198 -1.03520 D28 -1.16345 0.00002 0.00000 0.00388 0.00390 -1.15955 D29 0.98590 -0.00004 0.00000 -0.00085 -0.00086 0.98505 D30 -1.55914 -0.00025 0.00000 -0.02766 -0.02766 -1.58680 D31 1.19372 0.00107 0.00000 0.00532 0.00533 1.19905 D32 0.34948 -0.00096 0.00000 -0.03069 -0.03069 0.31879 D33 3.10234 0.00037 0.00000 0.00229 0.00230 3.10464 D34 2.91789 -0.00078 0.00000 -0.04087 -0.04088 2.87701 D35 -0.61244 0.00055 0.00000 -0.00789 -0.00789 -0.62032 D36 -1.18974 -0.00131 0.00000 -0.00756 -0.00760 -1.19733 D37 -3.09960 -0.00036 0.00000 -0.00136 -0.00138 -3.10098 D38 0.60774 0.00016 0.00000 0.01330 0.01331 0.62105 D39 1.56352 -0.00010 0.00000 0.02497 0.02497 1.58849 D40 -0.34634 0.00085 0.00000 0.03117 0.03119 -0.31515 D41 -2.92218 0.00137 0.00000 0.04583 0.04587 -2.87631 Item Value Threshold Converged? Maximum Force 0.003798 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.035601 0.001800 NO RMS Displacement 0.009850 0.001200 NO Predicted change in Energy=-2.724594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946591 -1.203508 -0.268883 2 1 0 -1.293631 -2.122507 0.170169 3 1 0 -0.742608 -1.275310 -1.321122 4 6 0 -1.402341 0.004291 0.245011 5 1 0 -1.838409 0.005300 1.228548 6 6 0 -0.940031 1.209172 -0.268733 7 1 0 -1.279012 2.130030 0.172709 8 1 0 -0.736902 1.280893 -1.321083 9 6 0 0.981520 -1.209681 0.336538 10 1 0 1.321857 -2.131140 -0.102457 11 1 0 0.777537 -1.279441 1.388934 12 6 0 1.443964 -0.005099 -0.178914 13 1 0 1.877209 -0.007363 -1.163838 14 6 0 0.991346 1.203301 0.335287 15 1 0 1.336285 2.121607 -0.106586 16 1 0 0.788235 1.277030 1.387696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074231 1.801476 0.000000 4 C 1.389451 2.130889 2.127299 0.000000 5 H 2.121051 2.438137 3.056397 1.075873 0.000000 6 C 2.412690 3.379017 2.705393 1.389029 2.120906 7 H 3.379051 4.252563 3.757074 2.130541 2.437663 8 H 2.706169 3.757248 2.556210 2.127246 3.056318 9 C 2.020936 2.457080 2.392647 2.676733 3.197477 10 H 2.456431 2.629672 2.545506 3.478800 4.040202 11 H 2.393061 2.546740 3.107292 2.776400 2.918811 12 C 2.675636 3.478462 2.774738 2.877716 3.571418 13 H 3.194614 4.038271 2.914768 3.569376 4.419218 14 C 3.148548 4.038488 3.448739 2.678715 3.200099 15 H 4.036615 5.000556 4.163645 3.479472 4.042279 16 H 3.450644 4.168139 4.024377 2.779248 2.922650 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074172 1.801758 0.000000 9 C 3.147946 4.036151 3.450166 0.000000 10 H 4.037508 4.999780 4.167194 1.075933 0.000000 11 H 3.448347 4.163303 4.024057 1.074250 1.801644 12 C 2.676930 3.478076 2.777499 1.389447 2.130916 13 H 3.196563 4.039374 2.918545 2.121075 2.438314 14 C 2.023633 2.457597 2.395083 2.413003 3.379254 15 H 2.457732 2.630182 2.545566 3.379305 4.252774 16 H 2.394841 2.545057 3.108624 2.706663 3.757782 11 12 13 14 15 11 H 0.000000 12 C 2.127491 0.000000 13 H 3.056813 1.076003 0.000000 14 C 2.705531 1.389063 2.120811 0.000000 15 H 3.757115 2.130658 2.437805 1.075881 0.000000 16 H 2.556493 2.127934 3.057099 1.074362 1.801819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980517 1.203570 -0.256891 2 1 0 1.306217 2.122847 0.197652 3 1 0 0.826133 1.274948 -1.317572 4 6 0 1.412092 -0.003883 0.278248 5 1 0 1.801504 -0.004401 1.281174 6 6 0 0.974864 -1.209113 -0.256218 7 1 0 1.293091 -2.129694 0.200969 8 1 0 0.821391 -1.281258 -1.316920 9 6 0 -0.973893 1.209186 0.257339 10 1 0 -1.293590 2.130368 -0.197468 11 1 0 -0.819569 1.279370 1.318127 12 6 0 -1.411175 0.004255 -0.278840 13 1 0 -1.797703 0.006028 -1.283019 14 6 0 -0.982743 -1.203801 0.256460 15 1 0 -1.306213 -2.122385 -0.200804 16 1 0 -0.829237 -1.277105 1.317270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5879704 4.0330307 2.4712161 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 231.7321022790 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000099 -0.001101 -0.003435 Ang= -0.41 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=4724635. 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) = -231.619319373 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434381 0.000013085 0.000041116 2 1 -0.000068229 0.000068308 0.000026601 3 1 -0.000081730 -0.000024370 -0.000042290 4 6 -0.000059931 0.000242270 0.000141988 5 1 -0.000076009 0.000013304 -0.000029763 6 6 -0.000215788 -0.000197125 0.000211643 7 1 -0.000134741 -0.000066369 -0.000049331 8 1 0.000111737 0.000013324 -0.000005642 9 6 -0.000613068 0.000143449 -0.000134501 10 1 0.000088211 0.000045311 -0.000032113 11 1 0.000139241 -0.000008522 0.000025943 12 6 0.000260207 0.000276675 0.000007024 13 1 0.000139167 0.000004831 0.000159162 14 6 -0.000084007 -0.000431395 -0.000181216 15 1 0.000124699 -0.000022200 -0.000020527 16 1 0.000035861 -0.000070578 -0.000118094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613068 RMS 0.000168576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396767 RMS 0.000092001 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06967 0.00946 0.01410 0.02068 0.02350 Eigenvalues --- 0.02603 0.03014 0.03540 0.04726 0.05961 Eigenvalues --- 0.06449 0.06553 0.06827 0.07465 0.07898 Eigenvalues --- 0.07977 0.08398 0.08865 0.09083 0.09726 Eigenvalues --- 0.10209 0.11367 0.14439 0.14830 0.15029 Eigenvalues --- 0.15348 0.16675 0.21412 0.32384 0.36014 Eigenvalues --- 0.36340 0.36359 0.36623 0.36733 0.36762 Eigenvalues --- 0.36923 0.36978 0.37018 0.41689 0.44990 Eigenvalues --- 0.46956 0.48442 Eigenvectors required to have negative eigenvalues: R4 R9 D41 D38 D35 1 -0.58691 0.55644 -0.18397 -0.18023 -0.15241 D34 A21 D36 D39 R10 1 -0.14608 0.11726 0.11205 0.10830 0.10491 RFO step: Lambda0=1.814300791D-06 Lambda=-7.01556940D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165911 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00003 0.00000 -0.00008 -0.00008 2.03325 R2 2.03000 0.00003 0.00000 0.00006 0.00006 2.03006 R3 2.62568 0.00002 0.00000 -0.00064 -0.00064 2.62504 R4 3.81902 -0.00015 0.00000 0.00089 0.00089 3.81991 R5 2.03310 0.00000 0.00000 0.00001 0.00001 2.03311 R6 2.62489 -0.00028 0.00000 0.00012 0.00012 2.62500 R7 2.03333 -0.00003 0.00000 -0.00009 -0.00009 2.03324 R8 2.02989 0.00003 0.00000 0.00009 0.00009 2.02998 R9 3.82411 0.00020 0.00000 -0.00577 -0.00577 3.81835 R10 4.52559 -0.00009 0.00000 -0.00345 -0.00345 4.52214 R11 2.03322 0.00000 0.00000 0.00003 0.00003 2.03325 R12 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R13 2.62567 -0.00007 0.00000 -0.00077 -0.00077 2.62491 R14 2.03335 -0.00009 0.00000 -0.00029 -0.00029 2.03306 R15 2.62495 -0.00040 0.00000 -0.00014 -0.00014 2.62481 R16 2.03312 0.00003 0.00000 0.00010 0.00010 2.03322 R17 2.03025 -0.00003 0.00000 -0.00013 -0.00013 2.03012 A1 1.98651 0.00001 0.00000 0.00008 0.00008 1.98659 A2 2.07799 -0.00009 0.00000 -0.00096 -0.00096 2.07703 A3 1.75470 0.00005 0.00000 0.00054 0.00054 1.75524 A4 2.07450 0.00003 0.00000 0.00033 0.00033 2.07482 A5 1.68310 0.00004 0.00000 0.00023 0.00023 1.68333 A6 1.77705 0.00002 0.00000 0.00027 0.00027 1.77733 A7 2.06221 0.00005 0.00000 0.00063 0.00063 2.06284 A8 2.10373 -0.00010 0.00000 -0.00119 -0.00120 2.10253 A9 2.06258 0.00004 0.00000 0.00042 0.00042 2.06300 A10 2.07804 -0.00011 0.00000 -0.00099 -0.00099 2.07705 A11 2.07510 0.00009 0.00000 0.00006 0.00006 2.07516 A12 1.77700 -0.00002 0.00000 0.00099 0.00099 1.77798 A13 1.57975 -0.00007 0.00000 0.00038 0.00038 1.58013 A14 1.98708 0.00002 0.00000 -0.00010 -0.00010 1.98698 A15 1.75250 0.00012 0.00000 0.00086 0.00086 1.75336 A16 1.49005 0.00012 0.00000 0.00084 0.00084 1.49089 A17 1.68316 -0.00009 0.00000 0.00001 0.00000 1.68317 A18 2.14035 -0.00007 0.00000 0.00034 0.00034 2.14068 A19 1.75399 0.00005 0.00000 0.00146 0.00146 1.75545 A20 1.68355 -0.00004 0.00000 -0.00061 -0.00061 1.68294 A21 1.77599 0.00016 0.00000 0.00132 0.00132 1.77731 A22 1.98686 0.00002 0.00000 -0.00013 -0.00013 1.98672 A23 2.07812 -0.00012 0.00000 -0.00116 -0.00116 2.07696 A24 2.07479 -0.00001 0.00000 0.00008 0.00008 2.07487 A25 2.06208 0.00009 0.00000 0.00100 0.00100 2.06308 A26 2.10414 -0.00018 0.00000 -0.00124 -0.00124 2.10290 A27 2.06221 0.00008 0.00000 0.00079 0.00079 2.06300 A28 1.77524 0.00014 0.00000 0.00241 0.00241 1.77765 A29 1.75273 0.00012 0.00000 0.00084 0.00084 1.75357 A30 2.07833 -0.00013 0.00000 -0.00130 -0.00130 2.07702 A31 2.07592 0.00000 0.00000 -0.00081 -0.00081 2.07511 A32 1.98707 0.00007 0.00000 -0.00029 -0.00029 1.98677 D1 0.31753 0.00003 0.00000 -0.00058 -0.00058 0.31695 D2 3.10372 0.00002 0.00000 -0.00097 -0.00097 3.10276 D3 2.87422 -0.00007 0.00000 -0.00158 -0.00158 2.87264 D4 -0.62277 -0.00007 0.00000 -0.00197 -0.00196 -0.62474 D5 -1.58957 0.00000 0.00000 -0.00103 -0.00103 -1.59059 D6 1.19663 -0.00001 0.00000 -0.00141 -0.00141 1.19522 D7 1.03168 0.00005 0.00000 0.00140 0.00140 1.03308 D8 -0.98876 0.00002 0.00000 0.00138 0.00138 -0.98738 D9 -3.10640 0.00000 0.00000 0.00115 0.00115 -3.10525 D10 -0.98844 0.00002 0.00000 0.00114 0.00114 -0.98730 D11 -3.00888 -0.00001 0.00000 0.00112 0.00112 -3.00775 D12 1.15667 -0.00003 0.00000 0.00089 0.00089 1.15756 D13 -3.10590 -0.00003 0.00000 0.00065 0.00065 -3.10525 D14 1.15684 -0.00006 0.00000 0.00064 0.00064 1.15748 D15 -0.96080 -0.00008 0.00000 0.00040 0.00041 -0.96039 D16 -3.09968 -0.00002 0.00000 -0.00109 -0.00109 -3.10078 D17 0.62437 -0.00001 0.00000 0.00083 0.00083 0.62520 D18 -1.19528 0.00007 0.00000 0.00019 0.00019 -1.19509 D19 -1.61631 0.00008 0.00000 0.00012 0.00012 -1.61619 D20 -0.31356 -0.00002 0.00000 -0.00144 -0.00144 -0.31500 D21 -2.87270 -0.00002 0.00000 0.00049 0.00049 -2.87220 D22 1.59084 0.00006 0.00000 -0.00015 -0.00015 1.59069 D23 1.16981 0.00008 0.00000 -0.00022 -0.00022 1.16959 D24 0.95856 0.00011 0.00000 0.00108 0.00108 0.95964 D25 3.10316 0.00006 0.00000 0.00083 0.00083 3.10399 D26 3.10338 0.00003 0.00000 0.00068 0.00068 3.10406 D27 -1.03520 -0.00002 0.00000 0.00043 0.00043 -1.03477 D28 -1.15955 0.00005 0.00000 0.00076 0.00076 -1.15879 D29 0.98505 0.00000 0.00000 0.00051 0.00051 0.98556 D30 -1.58680 -0.00008 0.00000 -0.00559 -0.00559 -1.59239 D31 1.19905 -0.00011 0.00000 -0.00369 -0.00369 1.19536 D32 0.31879 0.00004 0.00000 -0.00343 -0.00343 0.31536 D33 3.10464 0.00002 0.00000 -0.00153 -0.00153 3.10311 D34 2.87701 -0.00014 0.00000 -0.00571 -0.00571 2.87130 D35 -0.62032 -0.00016 0.00000 -0.00381 -0.00381 -0.62413 D36 -1.19733 0.00016 0.00000 0.00227 0.00227 -1.19506 D37 -3.10098 -0.00002 0.00000 0.00020 0.00020 -3.10078 D38 0.62105 0.00007 0.00000 0.00474 0.00474 0.62579 D39 1.58849 0.00014 0.00000 0.00422 0.00421 1.59271 D40 -0.31515 -0.00005 0.00000 0.00214 0.00214 -0.31301 D41 -2.87631 0.00005 0.00000 0.00668 0.00668 -2.86963 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.010446 0.001800 NO RMS Displacement 0.001659 0.001200 NO Predicted change in Energy=-2.597278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947531 -1.202978 -0.268353 2 1 0 -1.294871 -2.121487 0.171385 3 1 0 -0.744753 -1.275243 -1.320825 4 6 0 -1.403069 0.004425 0.245743 5 1 0 -1.839343 0.005851 1.229194 6 6 0 -0.939231 1.208632 -0.268373 7 1 0 -1.278789 2.129488 0.172518 8 1 0 -0.736281 1.279950 -1.320831 9 6 0 0.981583 -1.209138 0.335443 10 1 0 1.323153 -2.129996 -0.103891 11 1 0 0.777931 -1.279636 1.387851 12 6 0 1.444906 -0.004956 -0.179057 13 1 0 1.882737 -0.006744 -1.161782 14 6 0 0.989345 1.202580 0.334376 15 1 0 1.335092 2.120829 -0.107109 16 1 0 0.787548 1.275997 1.386987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075952 0.000000 3 H 1.074262 1.801513 0.000000 4 C 1.389112 2.129962 2.127220 0.000000 5 H 2.121142 2.437411 3.056456 1.075878 0.000000 6 C 2.411625 3.377804 2.704647 1.389092 2.121224 7 H 3.377785 4.251005 3.755989 2.129953 2.437339 8 H 2.705045 3.756129 2.555207 2.127375 3.056583 9 C 2.021407 2.457954 2.393289 2.677190 3.198846 10 H 2.458132 2.632470 2.547110 3.479983 4.042319 11 H 2.392928 2.546568 3.107332 2.776685 2.920235 12 C 2.677123 3.479784 2.777026 2.879498 3.573456 13 H 3.199939 4.043101 2.922001 3.574601 4.423891 14 C 3.146662 4.036537 3.447665 2.677140 3.199116 15 H 4.035351 4.999150 4.163191 3.478677 4.041766 16 H 3.449053 4.166180 4.023558 2.778153 2.922110 6 7 8 9 10 6 C 0.000000 7 H 1.075945 0.000000 8 H 1.074217 1.801699 0.000000 9 C 3.146384 4.035127 3.448168 0.000000 10 H 4.036320 4.998971 4.165327 1.075948 0.000000 11 H 3.447202 4.162842 4.022595 1.074246 1.801575 12 C 2.676730 3.478213 2.777086 1.389041 2.129853 13 H 3.199816 4.042164 2.922351 2.121206 2.437308 14 C 2.020581 2.455563 2.392380 2.411731 3.377806 15 H 2.455738 2.628809 2.543774 3.377795 4.250843 16 H 2.393014 2.544234 3.107145 2.705419 3.756379 11 12 13 14 15 11 H 0.000000 12 C 2.127173 0.000000 13 H 3.056383 1.075847 0.000000 14 C 2.704792 1.388990 2.121109 0.000000 15 H 3.756127 2.129834 2.436969 1.075932 0.000000 16 H 2.555651 2.127311 3.056319 1.074291 1.801629 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979677 1.204133 -0.257110 2 1 0 1.305000 2.123294 0.197841 3 1 0 0.825553 1.275776 -1.317841 4 6 0 1.412813 -0.002431 0.277896 5 1 0 1.803265 -0.002906 1.280423 6 6 0 0.974973 -1.207488 -0.256622 7 1 0 1.295203 -2.127699 0.199800 8 1 0 0.820889 -1.279426 -1.317294 9 6 0 -0.975240 1.207576 0.257065 10 1 0 -1.297551 2.127788 -0.197896 11 1 0 -0.820450 1.278695 1.317719 12 6 0 -1.412548 0.002544 -0.277814 13 1 0 -1.804588 0.003380 -1.279688 14 6 0 -0.979359 -1.204151 0.256531 15 1 0 -1.303008 -2.123051 -0.200092 16 1 0 -0.826217 -1.276949 1.317356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923185 4.0324205 2.4718366 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 231.7674169707 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000309 -0.000560 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321450 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047622 -0.000140106 -0.000005239 2 1 0.000027732 -0.000044954 0.000007750 3 1 0.000017130 0.000001161 0.000024475 4 6 0.000139730 -0.000083673 0.000044674 5 1 -0.000039104 0.000012280 -0.000044623 6 6 0.000115016 0.000242769 0.000160502 7 1 -0.000109368 0.000040767 -0.000082784 8 1 -0.000025980 -0.000005611 -0.000005642 9 6 -0.000002226 -0.000146479 -0.000006094 10 1 -0.000027650 -0.000049662 0.000002588 11 1 -0.000008972 -0.000006532 -0.000013415 12 6 0.000076944 -0.000101531 -0.000041672 13 1 -0.000039871 -0.000011628 -0.000013391 14 6 -0.000146184 0.000262707 -0.000039868 15 1 0.000115734 0.000045676 0.000066320 16 1 -0.000045309 -0.000015186 -0.000053582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262707 RMS 0.000084029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307294 RMS 0.000058206 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06788 0.00577 0.01307 0.01774 0.02300 Eigenvalues --- 0.02426 0.03130 0.03524 0.04740 0.05900 Eigenvalues --- 0.06433 0.06513 0.06834 0.07446 0.07918 Eigenvalues --- 0.07978 0.08452 0.08851 0.09124 0.09759 Eigenvalues --- 0.10230 0.11387 0.14446 0.15032 0.15247 Eigenvalues --- 0.15340 0.16678 0.21383 0.32372 0.36015 Eigenvalues --- 0.36340 0.36361 0.36623 0.36735 0.36766 Eigenvalues --- 0.36924 0.36979 0.37019 0.41756 0.45029 Eigenvalues --- 0.47153 0.48634 Eigenvectors required to have negative eigenvalues: R4 R9 D41 D38 D35 1 -0.59566 0.54420 -0.18154 -0.16778 -0.16002 D34 A21 R10 D36 A20 1 -0.14357 0.11893 0.11166 0.11138 0.10834 RFO step: Lambda0=7.127341710D-09 Lambda=-2.44422265D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122489 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00003 0.00000 0.00014 0.00014 2.03339 R2 2.03006 -0.00002 0.00000 -0.00008 -0.00008 2.02998 R3 2.62504 0.00014 0.00000 0.00039 0.00039 2.62543 R4 3.81991 -0.00008 0.00000 -0.00210 -0.00210 3.81781 R5 2.03311 -0.00002 0.00000 -0.00010 -0.00010 2.03301 R6 2.62500 0.00021 0.00000 0.00074 0.00074 2.62574 R7 2.03324 0.00004 0.00000 0.00015 0.00015 2.03339 R8 2.02998 0.00000 0.00000 0.00001 0.00001 2.02998 R9 3.81835 0.00001 0.00000 -0.00265 -0.00265 3.81570 R10 4.52214 -0.00004 0.00000 -0.00401 -0.00401 4.51813 R11 2.03325 0.00003 0.00000 0.00016 0.00016 2.03340 R12 2.03003 -0.00001 0.00000 -0.00003 -0.00003 2.03000 R13 2.62491 0.00017 0.00000 0.00061 0.00061 2.62552 R14 2.03306 0.00000 0.00000 -0.00005 -0.00005 2.03300 R15 2.62481 0.00031 0.00000 0.00117 0.00117 2.62598 R16 2.03322 0.00005 0.00000 0.00023 0.00023 2.03345 R17 2.03012 -0.00002 0.00000 -0.00006 -0.00006 2.03006 A1 1.98659 0.00000 0.00000 -0.00018 -0.00018 1.98641 A2 2.07703 0.00005 0.00000 0.00015 0.00015 2.07718 A3 1.75524 -0.00002 0.00000 -0.00014 -0.00014 1.75510 A4 2.07482 -0.00002 0.00000 0.00002 0.00002 2.07484 A5 1.68333 -0.00001 0.00000 -0.00018 -0.00018 1.68315 A6 1.77733 0.00000 0.00000 0.00032 0.00032 1.77765 A7 2.06284 -0.00003 0.00000 -0.00021 -0.00021 2.06263 A8 2.10253 0.00011 0.00000 0.00099 0.00099 2.10352 A9 2.06300 -0.00006 0.00000 -0.00050 -0.00050 2.06250 A10 2.07705 0.00004 0.00000 0.00018 0.00018 2.07723 A11 2.07516 -0.00005 0.00000 -0.00059 -0.00059 2.07458 A12 1.77798 -0.00004 0.00000 -0.00008 -0.00008 1.77790 A13 1.58013 -0.00001 0.00000 -0.00013 -0.00013 1.58000 A14 1.98698 -0.00002 0.00000 -0.00049 -0.00049 1.98649 A15 1.75336 0.00007 0.00000 0.00144 0.00144 1.75479 A16 1.49089 0.00007 0.00000 0.00117 0.00117 1.49206 A17 1.68317 0.00002 0.00000 0.00024 0.00024 1.68341 A18 2.14068 0.00002 0.00000 0.00073 0.00073 2.14141 A19 1.75545 -0.00002 0.00000 -0.00009 -0.00009 1.75536 A20 1.68294 -0.00001 0.00000 -0.00002 -0.00002 1.68292 A21 1.77731 -0.00001 0.00000 0.00061 0.00061 1.77791 A22 1.98672 -0.00001 0.00000 -0.00043 -0.00043 1.98630 A23 2.07696 0.00005 0.00000 0.00006 0.00006 2.07702 A24 2.07487 -0.00002 0.00000 0.00006 0.00006 2.07493 A25 2.06308 -0.00003 0.00000 -0.00028 -0.00028 2.06280 A26 2.10290 0.00005 0.00000 0.00098 0.00098 2.10388 A27 2.06300 -0.00002 0.00000 -0.00027 -0.00027 2.06273 A28 1.77765 -0.00003 0.00000 0.00046 0.00046 1.77811 A29 1.75357 0.00008 0.00000 0.00196 0.00196 1.75553 A30 2.07702 0.00002 0.00000 -0.00003 -0.00003 2.07699 A31 2.07511 -0.00001 0.00000 -0.00008 -0.00008 2.07503 A32 1.98677 -0.00003 0.00000 -0.00074 -0.00074 1.98604 D1 0.31695 -0.00004 0.00000 -0.00150 -0.00150 0.31544 D2 3.10276 0.00000 0.00000 -0.00075 -0.00075 3.10201 D3 2.87264 0.00000 0.00000 -0.00159 -0.00159 2.87105 D4 -0.62474 0.00004 0.00000 -0.00084 -0.00084 -0.62557 D5 -1.59059 -0.00003 0.00000 -0.00161 -0.00161 -1.59220 D6 1.19522 0.00001 0.00000 -0.00085 -0.00085 1.19436 D7 1.03308 -0.00002 0.00000 0.00155 0.00155 1.03463 D8 -0.98738 -0.00001 0.00000 0.00202 0.00202 -0.98536 D9 -3.10525 0.00002 0.00000 0.00180 0.00180 -3.10345 D10 -0.98730 -0.00001 0.00000 0.00182 0.00182 -0.98548 D11 -3.00775 0.00001 0.00000 0.00229 0.00229 -3.00547 D12 1.15756 0.00003 0.00000 0.00207 0.00207 1.15963 D13 -3.10525 0.00001 0.00000 0.00178 0.00178 -3.10347 D14 1.15748 0.00003 0.00000 0.00225 0.00225 1.15973 D15 -0.96039 0.00006 0.00000 0.00203 0.00203 -0.95836 D16 -3.10078 -0.00008 0.00000 -0.00156 -0.00156 -3.10234 D17 0.62520 -0.00002 0.00000 0.00024 0.00024 0.62544 D18 -1.19509 0.00000 0.00000 0.00021 0.00021 -1.19488 D19 -1.61619 -0.00001 0.00000 -0.00030 -0.00030 -1.61649 D20 -0.31500 -0.00004 0.00000 -0.00075 -0.00075 -0.31575 D21 -2.87220 0.00002 0.00000 0.00105 0.00105 -2.87115 D22 1.59069 0.00004 0.00000 0.00102 0.00102 1.59171 D23 1.16959 0.00003 0.00000 0.00051 0.00051 1.17010 D24 0.95964 -0.00009 0.00000 -0.00066 -0.00066 0.95897 D25 3.10399 -0.00004 0.00000 0.00019 0.00019 3.10418 D26 3.10406 -0.00003 0.00000 0.00003 0.00003 3.10409 D27 -1.03477 0.00002 0.00000 0.00089 0.00089 -1.03389 D28 -1.15879 -0.00003 0.00000 -0.00010 -0.00010 -1.15890 D29 0.98556 0.00001 0.00000 0.00075 0.00075 0.98631 D30 -1.59239 -0.00001 0.00000 -0.00333 -0.00333 -1.59573 D31 1.19536 0.00000 0.00000 -0.00205 -0.00205 1.19331 D32 0.31536 -0.00002 0.00000 -0.00302 -0.00302 0.31234 D33 3.10311 -0.00001 0.00000 -0.00173 -0.00173 3.10138 D34 2.87130 0.00001 0.00000 -0.00371 -0.00371 2.86759 D35 -0.62413 0.00002 0.00000 -0.00243 -0.00243 -0.62656 D36 -1.19506 0.00001 0.00000 0.00127 0.00127 -1.19379 D37 -3.10078 -0.00008 0.00000 -0.00141 -0.00141 -3.10219 D38 0.62579 -0.00003 0.00000 0.00040 0.00040 0.62619 D39 1.59271 0.00001 0.00000 0.00255 0.00255 1.59525 D40 -0.31301 -0.00008 0.00000 -0.00013 -0.00013 -0.31314 D41 -2.86963 -0.00003 0.00000 0.00167 0.00167 -2.86795 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004134 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-1.218672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947342 -1.203477 -0.267496 2 1 0 -1.294506 -2.121697 0.173159 3 1 0 -0.745243 -1.276724 -1.319989 4 6 0 -1.402485 0.004618 0.245878 5 1 0 -1.839441 0.006497 1.228967 6 6 0 -0.938754 1.209331 -0.268201 7 1 0 -1.279619 2.130255 0.171729 8 1 0 -0.736104 1.280282 -1.320744 9 6 0 0.981187 -1.209874 0.334441 10 1 0 1.322483 -2.130382 -0.106042 11 1 0 0.778371 -1.281823 1.386895 12 6 0 1.444706 -0.004889 -0.178878 13 1 0 1.884816 -0.006403 -1.160554 14 6 0 0.988515 1.203337 0.334040 15 1 0 1.336067 2.121569 -0.106355 16 1 0 0.785778 1.276956 1.386423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076023 0.000000 3 H 1.074221 1.801432 0.000000 4 C 1.389316 2.130296 2.127379 0.000000 5 H 2.121150 2.437395 3.056322 1.075825 0.000000 6 C 2.412823 3.378920 2.706321 1.389481 2.121216 7 H 3.378919 4.251978 3.757431 2.130476 2.437519 8 H 2.706107 3.757262 2.557023 2.127367 3.056290 9 C 2.020295 2.456870 2.392105 2.676700 3.199324 10 H 2.457098 2.631855 2.545170 3.479587 4.043052 11 H 2.391910 2.544673 3.106227 2.777225 2.921925 12 C 2.677006 3.479668 2.777693 2.878716 3.573203 13 H 3.201821 4.044916 2.925123 3.575544 4.424937 14 C 3.146767 4.036572 3.448541 2.676113 3.198539 15 H 4.036813 5.000335 4.165712 3.479255 4.042334 16 H 3.448435 4.165385 4.023677 2.776362 2.920725 6 7 8 9 10 6 C 0.000000 7 H 1.076024 0.000000 8 H 1.074220 1.801482 0.000000 9 C 3.146729 4.036605 3.448130 0.000000 10 H 4.036480 5.000112 4.164842 1.076031 0.000000 11 H 3.448725 4.165840 4.023596 1.074230 1.801380 12 C 2.676413 3.479039 2.776950 1.389365 2.130250 13 H 3.201069 4.043999 2.924113 2.121296 2.437109 14 C 2.019181 2.455596 2.391347 2.413222 3.379185 15 H 2.456253 2.630441 2.544877 3.379165 4.251973 16 H 2.390892 2.543515 3.105623 2.707245 3.758385 11 12 13 14 15 11 H 0.000000 12 C 2.127489 0.000000 13 H 3.056209 1.075818 0.000000 14 C 2.707154 1.389607 2.121470 0.000000 15 H 3.758177 2.130467 2.437360 1.076053 0.000000 16 H 2.558790 2.127788 3.056466 1.074259 1.801270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977462 1.206194 -0.256674 2 1 0 1.301346 2.125561 0.199055 3 1 0 0.823443 1.278596 -1.317328 4 6 0 1.412327 -0.000399 0.277391 5 1 0 1.803911 -0.000735 1.279420 6 6 0 0.976219 -1.206629 -0.256908 7 1 0 1.299415 -2.126416 0.198465 8 1 0 0.822090 -1.278426 -1.317587 9 6 0 -0.976568 1.206858 0.256515 10 1 0 -1.300167 2.126228 -0.199431 11 1 0 -0.822271 1.279654 1.317111 12 6 0 -1.412498 0.000357 -0.277016 13 1 0 -1.807295 0.000318 -1.277776 14 6 0 -0.976563 -1.206364 0.256642 15 1 0 -1.300848 -2.125745 -0.198845 16 1 0 -0.821902 -1.279136 1.317216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890997 4.0352789 2.4714335 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 231.7548190594 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000156 -0.000767 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321685 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143559 0.000159908 -0.000025986 2 1 -0.000006743 0.000036373 0.000003636 3 1 0.000020399 0.000010895 -0.000011903 4 6 -0.000004108 -0.000074097 0.000009466 5 1 -0.000019196 -0.000007010 0.000023335 6 6 0.000130461 -0.000080239 -0.000021735 7 1 -0.000056583 -0.000044216 -0.000019916 8 1 -0.000037539 0.000012626 -0.000032051 9 6 0.000162783 0.000205809 0.000035244 10 1 0.000029290 0.000039367 0.000006242 11 1 -0.000058613 0.000020453 -0.000001463 12 6 0.000106353 -0.000029784 0.000095479 13 1 -0.000121699 0.000006325 -0.000078553 14 6 -0.000072878 -0.000148958 0.000010357 15 1 0.000044609 -0.000058706 0.000002146 16 1 0.000027024 -0.000048744 0.000005702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205809 RMS 0.000071074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221379 RMS 0.000050386 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06949 0.00705 0.01288 0.01760 0.02236 Eigenvalues --- 0.02419 0.03142 0.03486 0.04749 0.05797 Eigenvalues --- 0.06412 0.06493 0.06844 0.07419 0.07917 Eigenvalues --- 0.07979 0.08424 0.08699 0.09151 0.09753 Eigenvalues --- 0.10286 0.11425 0.14450 0.15038 0.15338 Eigenvalues --- 0.15665 0.16694 0.21352 0.32371 0.36019 Eigenvalues --- 0.36341 0.36365 0.36626 0.36737 0.36772 Eigenvalues --- 0.36926 0.36980 0.37019 0.41833 0.45041 Eigenvalues --- 0.47450 0.48815 Eigenvectors required to have negative eigenvalues: R4 R9 D41 D38 R10 1 -0.57445 0.55784 -0.20796 -0.17133 0.13945 D35 A21 A20 D1 D16 1 -0.13471 0.10990 0.10828 0.10513 0.10456 RFO step: Lambda0=1.696363469D-07 Lambda=-1.74806551D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098413 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 -0.00003 0.00000 -0.00004 -0.00004 2.03335 R2 2.02998 0.00001 0.00000 0.00003 0.00003 2.03001 R3 2.62543 -0.00020 0.00000 -0.00012 -0.00012 2.62531 R4 3.81781 0.00012 0.00000 0.00043 0.00043 3.81823 R5 2.03301 0.00003 0.00000 0.00003 0.00003 2.03305 R6 2.62574 -0.00010 0.00000 -0.00025 -0.00025 2.62549 R7 2.03339 -0.00003 0.00000 -0.00005 -0.00005 2.03334 R8 2.02998 0.00003 0.00000 0.00003 0.00003 2.03001 R9 3.81570 -0.00001 0.00000 0.00110 0.00110 3.81680 R10 4.51813 0.00003 0.00000 0.00175 0.00175 4.51988 R11 2.03340 -0.00003 0.00000 -0.00006 -0.00006 2.03335 R12 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R13 2.62552 -0.00022 0.00000 -0.00023 -0.00023 2.62529 R14 2.03300 0.00002 0.00000 0.00005 0.00005 2.03305 R15 2.62598 -0.00020 0.00000 -0.00039 -0.00039 2.62559 R16 2.03345 -0.00004 0.00000 -0.00008 -0.00008 2.03337 R17 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03005 A1 1.98641 0.00001 0.00000 0.00009 0.00009 1.98650 A2 2.07718 -0.00004 0.00000 -0.00003 -0.00003 2.07715 A3 1.75510 0.00002 0.00000 0.00013 0.00013 1.75523 A4 2.07484 0.00003 0.00000 -0.00006 -0.00006 2.07478 A5 1.68315 -0.00002 0.00000 0.00003 0.00003 1.68317 A6 1.77765 0.00000 0.00000 -0.00015 -0.00015 1.77750 A7 2.06263 0.00003 0.00000 0.00018 0.00018 2.06281 A8 2.10352 -0.00007 0.00000 -0.00032 -0.00032 2.10320 A9 2.06250 0.00004 0.00000 0.00028 0.00028 2.06278 A10 2.07723 -0.00006 0.00000 -0.00016 -0.00016 2.07707 A11 2.07458 0.00002 0.00000 0.00017 0.00017 2.07474 A12 1.77790 0.00001 0.00000 0.00005 0.00005 1.77795 A13 1.58000 -0.00002 0.00000 0.00009 0.00009 1.58009 A14 1.98649 0.00000 0.00000 0.00009 0.00009 1.98658 A15 1.75479 0.00003 0.00000 0.00003 0.00003 1.75482 A16 1.49206 0.00004 0.00000 0.00015 0.00015 1.49221 A17 1.68341 0.00002 0.00000 -0.00025 -0.00025 1.68316 A18 2.14141 0.00001 0.00000 -0.00047 -0.00047 2.14094 A19 1.75536 0.00001 0.00000 -0.00004 -0.00004 1.75532 A20 1.68292 -0.00003 0.00000 0.00028 0.00028 1.68320 A21 1.77791 0.00002 0.00000 -0.00033 -0.00033 1.77758 A22 1.98630 0.00002 0.00000 0.00019 0.00019 1.98648 A23 2.07702 -0.00005 0.00000 0.00014 0.00014 2.07716 A24 2.07493 0.00003 0.00000 -0.00026 -0.00026 2.07467 A25 2.06280 0.00003 0.00000 -0.00013 -0.00013 2.06267 A26 2.10388 -0.00006 0.00000 -0.00066 -0.00066 2.10322 A27 2.06273 0.00002 0.00000 -0.00008 -0.00008 2.06265 A28 1.77811 0.00003 0.00000 -0.00017 -0.00017 1.77794 A29 1.75553 0.00000 0.00000 -0.00030 -0.00030 1.75523 A30 2.07699 -0.00005 0.00000 -0.00002 -0.00002 2.07697 A31 2.07503 -0.00003 0.00000 -0.00021 -0.00021 2.07482 A32 1.98604 0.00005 0.00000 0.00025 0.00025 1.98629 D1 0.31544 0.00000 0.00000 -0.00008 -0.00008 0.31536 D2 3.10201 -0.00001 0.00000 0.00042 0.00041 3.10242 D3 2.87105 0.00000 0.00000 -0.00005 -0.00005 2.87100 D4 -0.62557 0.00000 0.00000 0.00045 0.00045 -0.62512 D5 -1.59220 -0.00001 0.00000 -0.00013 -0.00013 -1.59233 D6 1.19436 -0.00002 0.00000 0.00037 0.00037 1.19473 D7 1.03463 0.00002 0.00000 -0.00129 -0.00129 1.03334 D8 -0.98536 0.00000 0.00000 -0.00154 -0.00154 -0.98690 D9 -3.10345 -0.00003 0.00000 -0.00127 -0.00127 -3.10472 D10 -0.98548 0.00000 0.00000 -0.00141 -0.00141 -0.98689 D11 -3.00547 -0.00001 0.00000 -0.00167 -0.00167 -3.00714 D12 1.15963 -0.00004 0.00000 -0.00140 -0.00140 1.15823 D13 -3.10347 -0.00002 0.00000 -0.00132 -0.00132 -3.10479 D14 1.15973 -0.00003 0.00000 -0.00158 -0.00158 1.15815 D15 -0.95836 -0.00006 0.00000 -0.00131 -0.00131 -0.95967 D16 -3.10234 -0.00002 0.00000 0.00026 0.00026 -3.10207 D17 0.62544 0.00003 0.00000 0.00006 0.00006 0.62550 D18 -1.19488 -0.00001 0.00000 0.00027 0.00027 -1.19461 D19 -1.61649 0.00002 0.00000 0.00049 0.00049 -1.61600 D20 -0.31575 -0.00003 0.00000 0.00074 0.00074 -0.31501 D21 -2.87115 0.00003 0.00000 0.00053 0.00053 -2.87062 D22 1.59171 -0.00001 0.00000 0.00074 0.00074 1.59246 D23 1.17010 0.00001 0.00000 0.00097 0.00097 1.17107 D24 0.95897 0.00006 0.00000 0.00001 0.00001 0.95899 D25 3.10418 0.00002 0.00000 -0.00018 -0.00018 3.10400 D26 3.10409 0.00001 0.00000 -0.00013 -0.00013 3.10396 D27 -1.03389 -0.00003 0.00000 -0.00032 -0.00032 -1.03421 D28 -1.15890 0.00003 0.00000 -0.00010 -0.00010 -1.15899 D29 0.98631 -0.00001 0.00000 -0.00029 -0.00029 0.98602 D30 -1.59573 0.00004 0.00000 0.00408 0.00408 -1.59164 D31 1.19331 0.00000 0.00000 0.00132 0.00132 1.19463 D32 0.31234 0.00004 0.00000 0.00387 0.00387 0.31622 D33 3.10138 0.00000 0.00000 0.00111 0.00111 3.10249 D34 2.86759 0.00005 0.00000 0.00405 0.00405 2.87164 D35 -0.62656 0.00002 0.00000 0.00128 0.00128 -0.62528 D36 -1.19379 -0.00002 0.00000 -0.00066 -0.00066 -1.19445 D37 -3.10219 -0.00003 0.00000 -0.00017 -0.00017 -3.10236 D38 0.62619 0.00002 0.00000 -0.00030 -0.00030 0.62589 D39 1.59525 -0.00006 0.00000 -0.00343 -0.00343 1.59182 D40 -0.31314 -0.00006 0.00000 -0.00294 -0.00294 -0.31609 D41 -2.86795 -0.00002 0.00000 -0.00307 -0.00307 -2.87103 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.005496 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-7.891684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947047 -1.203278 -0.267945 2 1 0 -1.294366 -2.121710 0.172093 3 1 0 -0.744370 -1.275928 -1.320385 4 6 0 -1.402552 0.004470 0.245751 5 1 0 -1.840132 0.006010 1.228583 6 6 0 -0.938821 1.209141 -0.268069 7 1 0 -1.279687 2.129891 0.172165 8 1 0 -0.735998 1.280404 -1.320572 9 6 0 0.981366 -1.209477 0.335129 10 1 0 1.322712 -2.130385 -0.104402 11 1 0 0.778244 -1.280242 1.387614 12 6 0 1.444897 -0.005001 -0.179048 13 1 0 1.881907 -0.006807 -1.162135 14 6 0 0.989056 1.202994 0.334168 15 1 0 1.336329 2.121225 -0.106352 16 1 0 0.786890 1.276268 1.386681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074237 1.801480 0.000000 4 C 1.389253 2.130204 2.127300 0.000000 5 H 2.121220 2.437463 3.056354 1.075843 0.000000 6 C 2.412433 3.378568 2.705688 1.389349 2.121286 7 H 3.378514 4.251626 3.756843 2.130240 2.437414 8 H 2.705779 3.756887 2.556346 2.127362 3.056368 9 C 2.020523 2.457174 2.392344 2.676699 3.199456 10 H 2.457250 2.631657 2.545887 3.479551 4.042847 11 H 2.392369 2.545834 3.106707 2.776726 2.921579 12 C 2.676783 3.479558 2.776833 2.878978 3.573928 13 H 3.199078 4.042485 2.921138 3.573505 4.423717 14 C 3.146614 4.036575 3.447806 2.676577 3.199539 15 H 4.036364 5.000058 4.164593 3.479382 4.043030 16 H 3.448547 4.165706 4.023266 2.777202 2.922292 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074234 1.801524 0.000000 9 C 3.146535 4.036123 3.448216 0.000000 10 H 4.036552 4.999892 4.165434 1.076000 0.000000 11 H 3.447699 4.164301 4.022948 1.074239 1.801471 12 C 2.676599 3.479148 2.776985 1.389246 2.130202 13 H 3.199124 4.042463 2.921548 2.121129 2.437433 14 C 2.019762 2.456131 2.391646 2.412483 3.378621 15 H 2.456493 2.630814 2.544769 3.378532 4.251632 16 H 2.391816 2.544496 3.106192 2.706014 3.757089 11 12 13 14 15 11 H 0.000000 12 C 2.127227 0.000000 13 H 3.056293 1.075844 0.000000 14 C 2.705670 1.389400 2.121255 0.000000 15 H 3.756776 2.130236 2.437387 1.076013 0.000000 16 H 2.556525 2.127471 3.056437 1.074255 1.801384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977729 1.205675 -0.256936 2 1 0 1.301974 2.125158 0.198254 3 1 0 0.823395 1.277522 -1.317598 4 6 0 1.412454 -0.000700 0.277570 5 1 0 1.804446 -0.000810 1.279459 6 6 0 0.976089 -1.206757 -0.256566 7 1 0 1.298888 -2.126466 0.199187 8 1 0 0.822003 -1.278823 -1.317246 9 6 0 -0.976351 1.206737 0.256954 10 1 0 -1.299662 2.126603 -0.198120 11 1 0 -0.821964 1.278306 1.317629 12 6 0 -1.412501 0.000875 -0.277530 13 1 0 -1.803912 0.001253 -1.279647 14 6 0 -0.977418 -1.205746 0.256512 15 1 0 -1.301594 -2.125028 -0.199157 16 1 0 -0.823594 -1.278218 1.317224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904101 4.0344112 2.4717736 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 231.7631922123 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000082 0.000150 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322427 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092920 0.000055305 -0.000002588 2 1 -0.000000395 0.000011827 0.000002000 3 1 0.000017064 0.000000704 0.000001560 4 6 -0.000005340 -0.000062867 0.000002423 5 1 0.000007503 -0.000001624 0.000009877 6 6 0.000105091 0.000017404 0.000016613 7 1 -0.000047819 -0.000010320 -0.000029461 8 1 -0.000024961 0.000003543 -0.000013233 9 6 0.000111094 0.000055058 0.000037504 10 1 -0.000009827 0.000009879 -0.000010484 11 1 -0.000016498 -0.000006841 -0.000000998 12 6 -0.000065628 -0.000032148 -0.000028539 13 1 0.000030041 0.000003455 0.000000868 14 6 -0.000034418 -0.000005274 0.000010804 15 1 0.000012646 -0.000014777 0.000001726 16 1 0.000014366 -0.000023324 0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111094 RMS 0.000035034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069751 RMS 0.000015060 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06906 0.00698 0.01468 0.01925 0.02198 Eigenvalues --- 0.02424 0.03133 0.03515 0.04740 0.05742 Eigenvalues --- 0.06416 0.06518 0.06908 0.07414 0.07906 Eigenvalues --- 0.07977 0.08298 0.08650 0.09181 0.09759 Eigenvalues --- 0.10287 0.11415 0.14446 0.15028 0.15343 Eigenvalues --- 0.15940 0.16707 0.21331 0.32372 0.36020 Eigenvalues --- 0.36342 0.36369 0.36628 0.36738 0.36777 Eigenvalues --- 0.36927 0.36981 0.37020 0.41926 0.45059 Eigenvalues --- 0.47689 0.49224 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D41 R10 1 -0.56584 0.56375 -0.16862 -0.16273 0.14978 D34 D35 D1 D16 R15 1 -0.13287 -0.12947 0.11996 0.11346 -0.10972 RFO step: Lambda0=6.804311239D-08 Lambda=-1.20786445D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026763 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R2 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R3 2.62531 -0.00007 0.00000 -0.00003 -0.00003 2.62528 R4 3.81823 0.00005 0.00000 -0.00035 -0.00035 3.81788 R5 2.03305 0.00001 0.00000 0.00002 0.00002 2.03307 R6 2.62549 0.00001 0.00000 -0.00013 -0.00013 2.62536 R7 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R8 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R9 3.81680 -0.00001 0.00000 0.00088 0.00088 3.81768 R10 4.51988 0.00001 0.00000 0.00039 0.00039 4.52026 R11 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R12 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R13 2.62529 -0.00005 0.00000 -0.00001 -0.00001 2.62529 R14 2.03305 0.00001 0.00000 0.00003 0.00003 2.03308 R15 2.62559 -0.00002 0.00000 -0.00022 -0.00022 2.62537 R16 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03334 R17 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03001 A1 1.98650 0.00000 0.00000 0.00001 0.00001 1.98650 A2 2.07715 -0.00001 0.00000 -0.00011 -0.00011 2.07704 A3 1.75523 0.00001 0.00000 0.00000 0.00000 1.75523 A4 2.07478 0.00001 0.00000 0.00002 0.00002 2.07480 A5 1.68317 -0.00001 0.00000 -0.00001 -0.00001 1.68317 A6 1.77750 0.00000 0.00000 0.00016 0.00016 1.77766 A7 2.06281 0.00001 0.00000 0.00003 0.00003 2.06284 A8 2.10320 -0.00001 0.00000 -0.00008 -0.00008 2.10312 A9 2.06278 0.00001 0.00000 0.00004 0.00004 2.06281 A10 2.07707 -0.00002 0.00000 -0.00009 -0.00009 2.07698 A11 2.07474 0.00000 0.00000 0.00003 0.00003 2.07478 A12 1.77795 0.00000 0.00000 -0.00016 -0.00016 1.77779 A13 1.58009 -0.00001 0.00000 -0.00027 -0.00027 1.57982 A14 1.98658 0.00000 0.00000 -0.00001 -0.00001 1.98658 A15 1.75482 0.00002 0.00000 0.00017 0.00017 1.75499 A16 1.49221 0.00003 0.00000 0.00028 0.00028 1.49248 A17 1.68316 0.00002 0.00000 0.00012 0.00012 1.68328 A18 2.14094 0.00001 0.00000 0.00011 0.00011 2.14105 A19 1.75532 0.00000 0.00000 -0.00011 -0.00011 1.75520 A20 1.68320 -0.00002 0.00000 0.00004 0.00004 1.68324 A21 1.77758 0.00000 0.00000 0.00014 0.00014 1.77773 A22 1.98648 0.00000 0.00000 0.00000 0.00000 1.98648 A23 2.07716 -0.00001 0.00000 -0.00017 -0.00017 2.07699 A24 2.07467 0.00001 0.00000 0.00013 0.00013 2.07480 A25 2.06267 0.00002 0.00000 0.00015 0.00015 2.06282 A26 2.10322 -0.00002 0.00000 -0.00004 -0.00004 2.10317 A27 2.06265 0.00000 0.00000 0.00007 0.00007 2.06272 A28 1.77794 0.00001 0.00000 -0.00018 -0.00018 1.77776 A29 1.75523 0.00000 0.00000 0.00027 0.00027 1.75550 A30 2.07697 -0.00001 0.00000 -0.00006 -0.00006 2.07691 A31 2.07482 -0.00002 0.00000 0.00005 0.00005 2.07487 A32 1.98629 0.00002 0.00000 0.00008 0.00008 1.98637 D1 0.31536 0.00000 0.00000 0.00011 0.00011 0.31547 D2 3.10242 0.00000 0.00000 0.00007 0.00007 3.10249 D3 2.87100 0.00001 0.00000 -0.00005 -0.00005 2.87095 D4 -0.62512 0.00001 0.00000 -0.00009 -0.00009 -0.62521 D5 -1.59233 0.00000 0.00000 0.00005 0.00005 -1.59228 D6 1.19473 -0.00001 0.00000 0.00001 0.00001 1.19474 D7 1.03334 0.00000 0.00000 0.00037 0.00037 1.03371 D8 -0.98690 0.00000 0.00000 0.00039 0.00039 -0.98652 D9 -3.10472 -0.00001 0.00000 0.00020 0.00020 -3.10452 D10 -0.98689 0.00000 0.00000 0.00037 0.00037 -0.98652 D11 -3.00714 0.00000 0.00000 0.00038 0.00038 -3.00676 D12 1.15823 -0.00001 0.00000 0.00020 0.00020 1.15843 D13 -3.10479 0.00000 0.00000 0.00031 0.00031 -3.10448 D14 1.15815 0.00000 0.00000 0.00032 0.00032 1.15847 D15 -0.95967 -0.00001 0.00000 0.00014 0.00014 -0.95953 D16 -3.10207 -0.00003 0.00000 -0.00013 -0.00013 -3.10221 D17 0.62550 0.00001 0.00000 -0.00001 -0.00001 0.62548 D18 -1.19461 -0.00001 0.00000 -0.00007 -0.00007 -1.19468 D19 -1.61600 0.00000 0.00000 0.00003 0.00003 -1.61597 D20 -0.31501 -0.00003 0.00000 -0.00018 -0.00018 -0.31519 D21 -2.87062 0.00001 0.00000 -0.00006 -0.00006 -2.87068 D22 1.59246 -0.00001 0.00000 -0.00011 -0.00011 1.59234 D23 1.17107 0.00000 0.00000 -0.00001 -0.00001 1.17106 D24 0.95899 0.00001 0.00000 0.00029 0.00029 0.95928 D25 3.10400 0.00001 0.00000 0.00027 0.00027 3.10427 D26 3.10396 0.00000 0.00000 0.00020 0.00020 3.10416 D27 -1.03421 -0.00001 0.00000 0.00017 0.00017 -1.03403 D28 -1.15899 0.00001 0.00000 0.00026 0.00026 -1.15873 D29 0.98602 0.00000 0.00000 0.00024 0.00024 0.98626 D30 -1.59164 -0.00001 0.00000 -0.00054 -0.00054 -1.59218 D31 1.19463 0.00000 0.00000 0.00002 0.00002 1.19465 D32 0.31622 -0.00002 0.00000 -0.00066 -0.00066 0.31556 D33 3.10249 0.00000 0.00000 -0.00009 -0.00009 3.10240 D34 2.87164 0.00000 0.00000 -0.00072 -0.00072 2.87092 D35 -0.62528 0.00001 0.00000 -0.00016 -0.00016 -0.62544 D36 -1.19445 -0.00001 0.00000 -0.00009 -0.00009 -1.19454 D37 -3.10236 -0.00002 0.00000 -0.00028 -0.00028 -3.10264 D38 0.62589 0.00000 0.00000 -0.00045 -0.00045 0.62544 D39 1.59182 0.00000 0.00000 0.00049 0.00049 1.59231 D40 -0.31609 0.00000 0.00000 0.00030 0.00030 -0.31579 D41 -2.87103 0.00001 0.00000 0.00013 0.00013 -2.87090 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-2.637340D-08 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) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0198 -DE/DX = 0.0 ! ! R10 R(6,16) 2.3918 -DE/DX = 0.0 ! ! R11 R(9,10) 1.076 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3892 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3894 -DE/DX = 0.0 ! ! R16 R(14,15) 1.076 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.818 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0118 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5673 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.876 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4388 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8431 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1902 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5045 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1883 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0074 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8741 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8693 -DE/DX = 0.0 ! ! A13 A(4,6,16) 90.5326 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8228 -DE/DX = 0.0 ! ! A15 A(7,6,14) 100.5439 -DE/DX = 0.0 ! ! A16 A(7,6,16) 85.4971 -DE/DX = 0.0 ! ! A17 A(8,6,14) 96.4378 -DE/DX = 0.0 ! ! A18 A(8,6,16) 122.667 -DE/DX = 0.0 ! ! A19 A(1,9,10) 100.5724 -DE/DX = 0.0 ! ! A20 A(1,9,11) 96.4403 -DE/DX = 0.0 ! ! A21 A(1,9,12) 101.8481 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8171 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.0124 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.8697 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.1823 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.5055 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1812 -DE/DX = 0.0 ! ! A28 A(6,14,12) 101.8685 -DE/DX = 0.0 ! ! A29 A(6,14,15) 100.5672 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.0017 -DE/DX = 0.0 ! ! A31 A(12,14,16) 118.8783 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.8061 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.069 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7558 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.4962 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.817 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2337 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4532 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2062 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.5454 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8873 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.5448 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2964 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.3617 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8916 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.3569 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.985 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7358 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8383 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.4462 -DE/DX = 0.0 ! ! D19 D(1,4,6,16) -92.5899 -DE/DX = 0.0 ! ! D20 D(5,4,6,7) -18.0486 -DE/DX = 0.0 ! ! D21 D(5,4,6,8) -164.4745 -DE/DX = 0.0 ! ! D22 D(5,4,6,14) 91.241 -DE/DX = 0.0 ! ! D23 D(5,4,6,16) 67.0973 -DE/DX = 0.0 ! ! D24 D(4,6,14,12) 54.9458 -DE/DX = 0.0 ! ! D25 D(4,6,14,15) 177.8462 -DE/DX = 0.0 ! ! D26 D(7,6,14,12) 177.844 -DE/DX = 0.0 ! ! D27 D(7,6,14,15) -59.2557 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.4054 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4949 -DE/DX = 0.0 ! ! D30 D(1,9,12,13) -91.1944 -DE/DX = 0.0 ! ! D31 D(1,9,12,14) 68.447 -DE/DX = 0.0 ! ! D32 D(10,9,12,13) 18.118 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) 177.7593 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) 164.5328 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -35.8258 -DE/DX = 0.0 ! ! D36 D(9,12,14,6) -68.437 -DE/DX = 0.0 ! ! D37 D(9,12,14,15) -177.7521 -DE/DX = 0.0 ! ! D38 D(9,12,14,16) 35.8607 -DE/DX = 0.0 ! ! D39 D(13,12,14,6) 91.2046 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) -18.1105 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) -164.4977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947047 -1.203278 -0.267945 2 1 0 -1.294366 -2.121710 0.172093 3 1 0 -0.744370 -1.275928 -1.320385 4 6 0 -1.402552 0.004470 0.245751 5 1 0 -1.840132 0.006010 1.228583 6 6 0 -0.938821 1.209141 -0.268069 7 1 0 -1.279687 2.129891 0.172165 8 1 0 -0.735998 1.280404 -1.320572 9 6 0 0.981366 -1.209477 0.335129 10 1 0 1.322712 -2.130385 -0.104402 11 1 0 0.778244 -1.280242 1.387614 12 6 0 1.444897 -0.005001 -0.179048 13 1 0 1.881907 -0.006807 -1.162135 14 6 0 0.989056 1.202994 0.334168 15 1 0 1.336329 2.121225 -0.106352 16 1 0 0.786890 1.276268 1.386681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074237 1.801480 0.000000 4 C 1.389253 2.130204 2.127300 0.000000 5 H 2.121220 2.437463 3.056354 1.075843 0.000000 6 C 2.412433 3.378568 2.705688 1.389349 2.121286 7 H 3.378514 4.251626 3.756843 2.130240 2.437414 8 H 2.705779 3.756887 2.556346 2.127362 3.056368 9 C 2.020523 2.457174 2.392344 2.676699 3.199456 10 H 2.457250 2.631657 2.545887 3.479551 4.042847 11 H 2.392369 2.545834 3.106707 2.776726 2.921579 12 C 2.676783 3.479558 2.776833 2.878978 3.573928 13 H 3.199078 4.042485 2.921138 3.573505 4.423717 14 C 3.146614 4.036575 3.447806 2.676577 3.199539 15 H 4.036364 5.000058 4.164593 3.479382 4.043030 16 H 3.448547 4.165706 4.023266 2.777202 2.922292 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074234 1.801524 0.000000 9 C 3.146535 4.036123 3.448216 0.000000 10 H 4.036552 4.999892 4.165434 1.076000 0.000000 11 H 3.447699 4.164301 4.022948 1.074239 1.801471 12 C 2.676599 3.479148 2.776985 1.389246 2.130202 13 H 3.199124 4.042463 2.921548 2.121129 2.437433 14 C 2.019762 2.456131 2.391646 2.412483 3.378621 15 H 2.456493 2.630814 2.544769 3.378532 4.251632 16 H 2.391816 2.544496 3.106192 2.706014 3.757089 11 12 13 14 15 11 H 0.000000 12 C 2.127227 0.000000 13 H 3.056293 1.075844 0.000000 14 C 2.705670 1.389400 2.121255 0.000000 15 H 3.756776 2.130236 2.437387 1.076013 0.000000 16 H 2.556525 2.127471 3.056437 1.074255 1.801384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977729 1.205675 -0.256936 2 1 0 1.301974 2.125158 0.198254 3 1 0 0.823395 1.277522 -1.317598 4 6 0 1.412454 -0.000700 0.277570 5 1 0 1.804446 -0.000810 1.279459 6 6 0 0.976089 -1.206757 -0.256566 7 1 0 1.298888 -2.126466 0.199187 8 1 0 0.822003 -1.278823 -1.317246 9 6 0 -0.976351 1.206737 0.256954 10 1 0 -1.299662 2.126603 -0.198120 11 1 0 -0.821964 1.278306 1.317629 12 6 0 -1.412501 0.000875 -0.277530 13 1 0 -1.803912 0.001253 -1.279647 14 6 0 -0.977418 -1.205746 0.256512 15 1 0 -1.301594 -2.125028 -0.199157 16 1 0 -0.823594 -1.278218 1.317224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904101 4.0344112 2.4717736 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03222 -0.95526 -0.87201 Alpha occ. eigenvalues -- -0.76463 -0.74765 -0.65469 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47898 -0.33718 -0.28102 Alpha virt. eigenvalues -- 0.14409 0.20685 0.28001 0.28797 0.30968 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34113 0.37754 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41869 0.53026 0.53981 Alpha virt. eigenvalues -- 0.57307 0.57354 0.88000 0.88842 0.89374 Alpha virt. eigenvalues -- 0.93605 0.97945 0.98261 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12127 1.14699 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28946 1.29572 1.31542 1.33175 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40632 1.41959 1.43377 Alpha virt. eigenvalues -- 1.45973 1.48843 1.61265 1.62739 1.67682 Alpha virt. eigenvalues -- 1.77721 1.95858 2.00063 2.28253 2.30815 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373140 0.387636 0.397086 0.438615 -0.042378 -0.112832 2 H 0.387636 0.471740 -0.024080 -0.044475 -0.002378 0.003385 3 H 0.397086 -0.024080 0.474389 -0.049731 0.002274 0.000557 4 C 0.438615 -0.044475 -0.049731 5.303767 0.407692 0.438278 5 H -0.042378 -0.002378 0.002274 0.407692 0.468727 -0.042380 6 C -0.112832 0.003385 0.000557 0.438278 -0.042380 5.373367 7 H 0.003385 -0.000062 -0.000042 -0.044469 -0.002377 0.387631 8 H 0.000559 -0.000042 0.001854 -0.049712 0.002274 0.397076 9 C 0.093113 -0.010539 -0.020998 -0.055818 0.000215 -0.018456 10 H -0.010538 -0.000292 -0.000563 0.001083 -0.000016 0.000187 11 H -0.020994 -0.000562 0.000959 -0.006391 0.000398 0.000461 12 C -0.055808 0.001083 -0.006394 -0.052689 0.000010 -0.055868 13 H 0.000216 -0.000016 0.000399 0.000010 0.000004 0.000220 14 C -0.018454 0.000187 0.000460 -0.055862 0.000219 0.093499 15 H 0.000187 0.000000 -0.000011 0.001087 -0.000016 -0.010586 16 H 0.000461 -0.000011 -0.000005 -0.006382 0.000397 -0.021040 7 8 9 10 11 12 1 C 0.003385 0.000559 0.093113 -0.010538 -0.020994 -0.055808 2 H -0.000062 -0.000042 -0.010539 -0.000292 -0.000562 0.001083 3 H -0.000042 0.001854 -0.020998 -0.000563 0.000959 -0.006394 4 C -0.044469 -0.049712 -0.055818 0.001083 -0.006391 -0.052689 5 H -0.002377 0.002274 0.000215 -0.000016 0.000398 0.000010 6 C 0.387631 0.397076 -0.018456 0.000187 0.000461 -0.055868 7 H 0.471756 -0.024063 0.000187 0.000000 -0.000011 0.001087 8 H -0.024063 0.474379 0.000460 -0.000011 -0.000005 -0.006389 9 C 0.000187 0.000460 5.373198 0.387639 0.397075 0.438615 10 H 0.000000 -0.000011 0.387639 0.471739 -0.024082 -0.044471 11 H -0.000011 -0.000005 0.397075 -0.024082 0.474415 -0.049737 12 C 0.001087 -0.006389 0.438615 -0.044471 -0.049737 5.303680 13 H -0.000016 0.000399 -0.042409 -0.002379 0.002276 0.407691 14 C -0.010598 -0.021050 -0.112821 0.003385 0.000553 0.438314 15 H -0.000293 -0.000566 0.003386 -0.000062 -0.000042 -0.044469 16 H -0.000566 0.000961 0.000554 -0.000042 0.001854 -0.049689 13 14 15 16 1 C 0.000216 -0.018454 0.000187 0.000461 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000399 0.000460 -0.000011 -0.000005 4 C 0.000010 -0.055862 0.001087 -0.006382 5 H 0.000004 0.000219 -0.000016 0.000397 6 C 0.000220 0.093499 -0.010586 -0.021040 7 H -0.000016 -0.010598 -0.000293 -0.000566 8 H 0.000399 -0.021050 -0.000566 0.000961 9 C -0.042409 -0.112821 0.003386 0.000554 10 H -0.002379 0.003385 -0.000062 -0.000042 11 H 0.002276 0.000553 -0.000042 0.001854 12 C 0.407691 0.438314 -0.044469 -0.049689 13 H 0.468821 -0.042401 -0.002380 0.002274 14 C -0.042401 5.373386 0.387625 0.397049 15 H -0.002380 0.387625 0.471804 -0.024088 16 H 0.002274 0.397049 -0.024088 0.474425 Mulliken charges: 1 1 C -0.433393 2 H 0.218427 3 H 0.223844 4 C -0.225003 5 H 0.207335 6 C -0.433499 7 H 0.218451 8 H 0.223875 9 C -0.433399 10 H 0.218424 11 H 0.223832 12 C -0.224966 13 H 0.207292 14 C -0.433490 15 H 0.218424 16 H 0.223845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008879 4 C -0.017668 6 C 0.008827 9 C 0.008857 12 C -0.017674 14 C 0.008778 Electronic spatial extent (au): = 569.8634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0001 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3787 YY= -35.6403 ZZ= -36.8771 XY= 0.0053 XZ= 2.0254 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3251 ZZ= 2.0883 XY= 0.0053 XZ= 2.0254 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0057 YYY= 0.0043 ZZZ= -0.0011 XYY= -0.0014 XXY= 0.0044 XXZ= 0.0030 XZZ= 0.0009 YZZ= -0.0017 YYZ= 0.0013 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6027 YYYY= -308.2411 ZZZZ= -86.4922 XXXY= 0.0364 XXXZ= 13.2325 YYYX= 0.0117 YYYZ= -0.0100 ZZZX= 2.6537 ZZZY= -0.0029 XXYY= -111.4858 XXZZ= -73.4561 YYZZ= -68.8267 XXYZ= -0.0038 YYXZ= 4.0266 ZZXY= 0.0018 N-N= 2.317631922123D+02 E-N=-1.001866878696D+03 KE= 2.312266109028D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RHF|3-21G|C6H10|QL811|12-Mar-2014|0 ||# opt=(ts,modredundant) freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.9470468711,-1.203277865,-0.267945327|H,-1.29436607 69,-2.1217097083,0.1720927476|H,-0.7443704035,-1.2759283671,-1.3203849 882|C,-1.4025520736,0.004469952,0.245750651|H,-1.8401315985,0.00600998 15,1.2285834299|C,-0.9388213059,1.2091411567,-0.2680693876|H,-1.279686 6591,2.1298906896,0.1721646543|H,-0.7359976743,1.2804041118,-1.3205724 345|C,0.9813657497,-1.2094770826,0.3351292696|H,1.3227116456,-2.130385 0256,-0.1044018153|H,0.7782440335,-1.2802419231,1.3876135173|C,1.44489 72949,-0.0050007037,-0.1790482799|H,1.8819071275,-0.0068072998,-1.1621 347156|C,0.9890563019,1.2029935682,0.3341680213|H,1.336329074,2.121224 8802,-0.1063516452|H,0.7868899158,1.2762680151,1.3866812923||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=1.826e-009|RMSF=3.503e- 005|Dipole=-0.0002208,-0.0000316,0.0000071|Quadrupole=-3.8747346,2.472 0684,1.4026662,0.0208351,-1.7553173,0.0060515|PG=C01 [X(C6H10)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 17:59:27 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9470468711,-1.203277865,-0.267945327 H,0,-1.2943660769,-2.1217097083,0.1720927476 H,0,-0.7443704035,-1.2759283671,-1.3203849882 C,0,-1.4025520736,0.004469952,0.245750651 H,0,-1.8401315985,0.0060099815,1.2285834299 C,0,-0.9388213059,1.2091411567,-0.2680693876 H,0,-1.2796866591,2.1298906896,0.1721646543 H,0,-0.7359976743,1.2804041118,-1.3205724345 C,0,0.9813657497,-1.2094770826,0.3351292696 H,0,1.3227116456,-2.1303850256,-0.1044018153 H,0,0.7782440335,-1.2802419231,1.3876135173 C,0,1.4448972949,-0.0050007037,-0.1790482799 H,0,1.8819071275,-0.0068072998,-1.1621347156 C,0,0.9890563019,1.2029935682,0.3341680213 H,0,1.336329074,2.1212248802,-0.1063516452 H,0,0.7868899158,1.2762680151,1.3866812923 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0198 calculate D2E/DX2 analytically ! ! R10 R(6,16) 2.3918 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3894 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.818 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0118 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5673 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.876 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4388 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8431 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1902 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5045 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1883 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0074 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8741 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8693 calculate D2E/DX2 analytically ! ! A13 A(4,6,16) 90.5326 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8228 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 100.5439 calculate D2E/DX2 analytically ! ! A16 A(7,6,16) 85.4971 calculate D2E/DX2 analytically ! ! A17 A(8,6,14) 96.4378 calculate D2E/DX2 analytically ! ! A18 A(8,6,16) 122.667 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 100.5724 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 96.4403 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 101.8481 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 113.8171 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.0124 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 118.8697 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 118.1823 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 120.5055 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.1812 calculate D2E/DX2 analytically ! ! A28 A(6,14,12) 101.8685 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 100.5672 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 119.0017 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 118.8783 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 113.8061 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.069 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7558 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.4962 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.817 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2337 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4532 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2062 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.5454 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8873 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.5448 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2964 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.3617 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8916 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.3569 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.985 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7358 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8383 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -68.4462 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,16) -92.5899 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,7) -18.0486 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,8) -164.4745 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,14) 91.241 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,16) 67.0973 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,12) 54.9458 calculate D2E/DX2 analytically ! ! D25 D(4,6,14,15) 177.8462 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,12) 177.844 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,15) -59.2557 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -66.4054 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4949 calculate D2E/DX2 analytically ! ! D30 D(1,9,12,13) -91.1944 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,14) 68.447 calculate D2E/DX2 analytically ! ! D32 D(10,9,12,13) 18.118 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,14) 177.7593 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) 164.5328 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) -35.8258 calculate D2E/DX2 analytically ! ! D36 D(9,12,14,6) -68.437 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,15) -177.7521 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,16) 35.8607 calculate D2E/DX2 analytically ! ! D39 D(13,12,14,6) 91.2046 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,15) -18.1105 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,16) -164.4977 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947047 -1.203278 -0.267945 2 1 0 -1.294366 -2.121710 0.172093 3 1 0 -0.744370 -1.275928 -1.320385 4 6 0 -1.402552 0.004470 0.245751 5 1 0 -1.840132 0.006010 1.228583 6 6 0 -0.938821 1.209141 -0.268069 7 1 0 -1.279687 2.129891 0.172165 8 1 0 -0.735998 1.280404 -1.320572 9 6 0 0.981366 -1.209477 0.335129 10 1 0 1.322712 -2.130385 -0.104402 11 1 0 0.778244 -1.280242 1.387614 12 6 0 1.444897 -0.005001 -0.179048 13 1 0 1.881907 -0.006807 -1.162135 14 6 0 0.989056 1.202994 0.334168 15 1 0 1.336329 2.121225 -0.106352 16 1 0 0.786890 1.276268 1.386681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074237 1.801480 0.000000 4 C 1.389253 2.130204 2.127300 0.000000 5 H 2.121220 2.437463 3.056354 1.075843 0.000000 6 C 2.412433 3.378568 2.705688 1.389349 2.121286 7 H 3.378514 4.251626 3.756843 2.130240 2.437414 8 H 2.705779 3.756887 2.556346 2.127362 3.056368 9 C 2.020523 2.457174 2.392344 2.676699 3.199456 10 H 2.457250 2.631657 2.545887 3.479551 4.042847 11 H 2.392369 2.545834 3.106707 2.776726 2.921579 12 C 2.676783 3.479558 2.776833 2.878978 3.573928 13 H 3.199078 4.042485 2.921138 3.573505 4.423717 14 C 3.146614 4.036575 3.447806 2.676577 3.199539 15 H 4.036364 5.000058 4.164593 3.479382 4.043030 16 H 3.448547 4.165706 4.023266 2.777202 2.922292 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074234 1.801524 0.000000 9 C 3.146535 4.036123 3.448216 0.000000 10 H 4.036552 4.999892 4.165434 1.076000 0.000000 11 H 3.447699 4.164301 4.022948 1.074239 1.801471 12 C 2.676599 3.479148 2.776985 1.389246 2.130202 13 H 3.199124 4.042463 2.921548 2.121129 2.437433 14 C 2.019762 2.456131 2.391646 2.412483 3.378621 15 H 2.456493 2.630814 2.544769 3.378532 4.251632 16 H 2.391816 2.544496 3.106192 2.706014 3.757089 11 12 13 14 15 11 H 0.000000 12 C 2.127227 0.000000 13 H 3.056293 1.075844 0.000000 14 C 2.705670 1.389400 2.121255 0.000000 15 H 3.756776 2.130236 2.437387 1.076013 0.000000 16 H 2.556525 2.127471 3.056437 1.074255 1.801384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977729 1.205675 -0.256936 2 1 0 1.301974 2.125158 0.198254 3 1 0 0.823395 1.277522 -1.317598 4 6 0 1.412454 -0.000700 0.277570 5 1 0 1.804446 -0.000810 1.279459 6 6 0 0.976089 -1.206757 -0.256566 7 1 0 1.298888 -2.126466 0.199187 8 1 0 0.822003 -1.278823 -1.317246 9 6 0 -0.976351 1.206737 0.256954 10 1 0 -1.299662 2.126603 -0.198120 11 1 0 -0.821964 1.278306 1.317629 12 6 0 -1.412501 0.000875 -0.277530 13 1 0 -1.803912 0.001253 -1.279647 14 6 0 -0.977418 -1.205746 0.256512 15 1 0 -1.301594 -2.125028 -0.199157 16 1 0 -0.823594 -1.278218 1.317224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904101 4.0344112 2.4717736 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 231.7631922123 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Cope Rearragement Tutorial\Optimisationchairboat\OptimisationFROZEN\qlochairPARTD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322427 A.U. after 1 cycles NFock= 1 Conv=0.46D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.69D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.93D-08 6.78D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-09 1.41D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.86D-10 3.55D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D-12 5.47D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03222 -0.95526 -0.87201 Alpha occ. eigenvalues -- -0.76463 -0.74765 -0.65469 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50792 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47898 -0.33718 -0.28102 Alpha virt. eigenvalues -- 0.14409 0.20685 0.28001 0.28797 0.30968 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34113 0.37754 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38822 0.41869 0.53026 0.53981 Alpha virt. eigenvalues -- 0.57307 0.57354 0.88000 0.88842 0.89374 Alpha virt. eigenvalues -- 0.93605 0.97945 0.98261 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07489 1.09162 1.12127 1.14699 1.20028 Alpha virt. eigenvalues -- 1.26121 1.28946 1.29572 1.31542 1.33175 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40632 1.41959 1.43377 Alpha virt. eigenvalues -- 1.45973 1.48843 1.61265 1.62739 1.67682 Alpha virt. eigenvalues -- 1.77721 1.95858 2.00063 2.28253 2.30815 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373140 0.387636 0.397086 0.438615 -0.042378 -0.112832 2 H 0.387636 0.471740 -0.024080 -0.044475 -0.002378 0.003385 3 H 0.397086 -0.024080 0.474389 -0.049731 0.002274 0.000557 4 C 0.438615 -0.044475 -0.049731 5.303767 0.407692 0.438278 5 H -0.042378 -0.002378 0.002274 0.407692 0.468727 -0.042380 6 C -0.112832 0.003385 0.000557 0.438278 -0.042380 5.373367 7 H 0.003385 -0.000062 -0.000042 -0.044469 -0.002377 0.387631 8 H 0.000559 -0.000042 0.001854 -0.049712 0.002274 0.397076 9 C 0.093113 -0.010539 -0.020998 -0.055818 0.000215 -0.018456 10 H -0.010538 -0.000292 -0.000563 0.001083 -0.000016 0.000187 11 H -0.020994 -0.000562 0.000959 -0.006391 0.000398 0.000461 12 C -0.055808 0.001083 -0.006394 -0.052689 0.000010 -0.055868 13 H 0.000216 -0.000016 0.000399 0.000010 0.000004 0.000220 14 C -0.018454 0.000187 0.000460 -0.055862 0.000219 0.093499 15 H 0.000187 0.000000 -0.000011 0.001087 -0.000016 -0.010586 16 H 0.000461 -0.000011 -0.000005 -0.006382 0.000397 -0.021040 7 8 9 10 11 12 1 C 0.003385 0.000559 0.093113 -0.010538 -0.020994 -0.055808 2 H -0.000062 -0.000042 -0.010539 -0.000292 -0.000562 0.001083 3 H -0.000042 0.001854 -0.020998 -0.000563 0.000959 -0.006394 4 C -0.044469 -0.049712 -0.055818 0.001083 -0.006391 -0.052689 5 H -0.002377 0.002274 0.000215 -0.000016 0.000398 0.000010 6 C 0.387631 0.397076 -0.018456 0.000187 0.000461 -0.055868 7 H 0.471756 -0.024063 0.000187 0.000000 -0.000011 0.001087 8 H -0.024063 0.474379 0.000460 -0.000011 -0.000005 -0.006389 9 C 0.000187 0.000460 5.373198 0.387639 0.397075 0.438615 10 H 0.000000 -0.000011 0.387639 0.471739 -0.024082 -0.044471 11 H -0.000011 -0.000005 0.397075 -0.024082 0.474415 -0.049737 12 C 0.001087 -0.006389 0.438615 -0.044471 -0.049737 5.303680 13 H -0.000016 0.000399 -0.042409 -0.002379 0.002276 0.407691 14 C -0.010598 -0.021050 -0.112821 0.003385 0.000553 0.438314 15 H -0.000293 -0.000566 0.003386 -0.000062 -0.000042 -0.044469 16 H -0.000566 0.000961 0.000554 -0.000042 0.001854 -0.049689 13 14 15 16 1 C 0.000216 -0.018454 0.000187 0.000461 2 H -0.000016 0.000187 0.000000 -0.000011 3 H 0.000399 0.000460 -0.000011 -0.000005 4 C 0.000010 -0.055862 0.001087 -0.006382 5 H 0.000004 0.000219 -0.000016 0.000397 6 C 0.000220 0.093499 -0.010586 -0.021040 7 H -0.000016 -0.010598 -0.000293 -0.000566 8 H 0.000399 -0.021050 -0.000566 0.000961 9 C -0.042409 -0.112821 0.003386 0.000554 10 H -0.002379 0.003385 -0.000062 -0.000042 11 H 0.002276 0.000553 -0.000042 0.001854 12 C 0.407691 0.438314 -0.044469 -0.049689 13 H 0.468821 -0.042401 -0.002380 0.002274 14 C -0.042401 5.373386 0.387625 0.397049 15 H -0.002380 0.387625 0.471804 -0.024088 16 H 0.002274 0.397049 -0.024088 0.474425 Mulliken charges: 1 1 C -0.433393 2 H 0.218427 3 H 0.223844 4 C -0.225003 5 H 0.207335 6 C -0.433499 7 H 0.218451 8 H 0.223875 9 C -0.433399 10 H 0.218424 11 H 0.223832 12 C -0.224966 13 H 0.207292 14 C -0.433490 15 H 0.218424 16 H 0.223845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008879 4 C -0.017668 6 C 0.008827 9 C 0.008857 12 C -0.017674 14 C 0.008778 APT charges: 1 1 C 0.084231 2 H 0.018086 3 H -0.009712 4 C -0.212528 5 H 0.027458 6 C 0.084186 7 H 0.018015 8 H -0.009706 9 C 0.084243 10 H 0.018094 11 H -0.009729 12 C -0.212617 13 H 0.027444 14 C 0.084325 15 H 0.017965 16 H -0.009753 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092604 4 C -0.185071 6 C 0.092495 9 C 0.092608 12 C -0.185174 14 C 0.092537 Electronic spatial extent (au): = 569.8634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0001 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3787 YY= -35.6403 ZZ= -36.8771 XY= 0.0053 XZ= 2.0254 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3251 ZZ= 2.0883 XY= 0.0053 XZ= 2.0254 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0057 YYY= 0.0043 ZZZ= -0.0011 XYY= -0.0014 XXY= 0.0044 XXZ= 0.0030 XZZ= 0.0009 YZZ= -0.0017 YYZ= 0.0013 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6027 YYYY= -308.2411 ZZZZ= -86.4922 XXXY= 0.0364 XXXZ= 13.2325 YYYX= 0.0117 YYYZ= -0.0100 ZZZX= 2.6537 ZZZY= -0.0029 XXYY= -111.4858 XXZZ= -73.4561 YYZZ= -68.8267 XXYZ= -0.0038 YYXZ= 4.0266 ZZXY= 0.0018 N-N= 2.317631922123D+02 E-N=-1.001866878685D+03 KE= 2.312266108996D+02 Exact polarizability: 64.162 0.006 70.938 5.807 -0.004 49.762 Approx polarizability: 63.877 0.004 69.186 7.401 -0.005 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9115 -3.9945 0.0007 0.0008 0.0010 3.3403 Low frequencies --- 4.9652 209.5713 396.1742 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0557702 2.5558903 0.4529771 Diagonal vibrational hyperpolarizability: 0.0517179 -0.0962741 0.0127827 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9115 209.5713 396.1742 Red. masses -- 9.8850 2.2188 6.7671 Frc consts -- 3.8962 0.0574 0.6258 IR Inten -- 5.8757 1.5753 0.0000 Raman Activ -- 0.0007 0.0000 16.8750 Depolar (P) -- 0.2703 0.5545 0.3851 Depolar (U) -- 0.4256 0.7134 0.5560 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.24 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 11 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2814 422.0011 497.0379 Red. masses -- 4.3760 1.9981 1.8038 Frc consts -- 0.4532 0.2096 0.2626 IR Inten -- 0.0009 6.3561 0.0000 Raman Activ -- 17.2055 0.0015 3.8794 Depolar (P) -- 0.7500 0.7479 0.5420 Depolar (U) -- 0.8571 0.8558 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 3 1 0.26 0.23 -0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 1 -0.01 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.25 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.26 -0.23 -0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0875 574.8579 876.2338 Red. masses -- 1.5773 2.6369 1.6019 Frc consts -- 0.2592 0.5134 0.7246 IR Inten -- 1.2915 0.0000 170.8530 Raman Activ -- 0.0000 36.2469 0.0721 Depolar (P) -- 0.7432 0.7495 0.7188 Depolar (U) -- 0.8527 0.8568 0.8364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.33 -0.03 -0.10 3 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.29 0.00 -0.16 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.00 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.33 0.03 -0.10 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.13 0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.03 0.01 10 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.39 0.03 -0.13 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.15 0.04 0.04 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.16 0.00 0.02 13 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.37 0.00 -0.19 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.39 -0.03 -0.13 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.15 -0.04 0.03 10 11 12 A A A Frequencies -- 876.7033 905.4247 909.7169 Red. masses -- 1.3929 1.1818 1.1449 Frc consts -- 0.6308 0.5708 0.5582 IR Inten -- 1.2695 30.1682 0.0058 Raman Activ -- 9.6746 0.0003 0.7392 Depolar (P) -- 0.7219 0.5532 0.7500 Depolar (U) -- 0.8385 0.7123 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 -0.34 -0.02 0.17 -0.42 0.02 0.16 -0.21 -0.11 0.26 3 1 0.15 0.06 -0.04 -0.18 0.03 0.05 0.28 0.20 -0.07 4 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.44 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.33 0.02 0.16 0.42 0.02 -0.16 0.21 -0.11 -0.26 8 1 0.15 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 0.28 -0.02 -0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 11 1 -0.12 0.05 0.03 0.18 0.03 -0.05 0.29 -0.20 -0.07 12 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.39 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.00 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 0.28 0.02 -0.15 -0.42 0.02 0.17 0.20 0.11 -0.25 16 1 -0.12 -0.05 0.03 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1904 1087.0772 1097.1119 Red. masses -- 1.2973 1.9480 1.2737 Frc consts -- 0.7940 1.3563 0.9033 IR Inten -- 3.4763 0.0004 38.3122 Raman Activ -- 0.0000 36.5280 0.0003 Depolar (P) -- 0.6030 0.1281 0.1601 Depolar (U) -- 0.7524 0.2270 0.2759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 0.24 0.29 -0.10 -0.03 0.09 0.01 -0.25 -0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 -0.24 0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4808 1135.2758 1137.4383 Red. masses -- 1.0523 1.7022 1.0261 Frc consts -- 0.7605 1.2926 0.7822 IR Inten -- 0.0000 4.3179 2.7794 Raman Activ -- 3.5608 0.0000 0.0000 Depolar (P) -- 0.7500 0.2447 0.3265 Depolar (U) -- 0.8571 0.3932 0.4923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 3 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.27 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0003 1222.0416 1247.5146 Red. masses -- 1.2569 1.1709 1.2330 Frc consts -- 1.0051 1.0303 1.1306 IR Inten -- 0.0000 0.0000 0.0004 Raman Activ -- 20.9996 12.6525 7.7089 Depolar (P) -- 0.6657 0.0868 0.7500 Depolar (U) -- 0.7993 0.1598 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.35 0.06 0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.06 -0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.40 -0.20 0.00 0.03 0.02 0.01 -0.35 -0.06 0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.06 0.01 0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.2844 1367.8346 1391.4848 Red. masses -- 1.3420 1.4596 1.8713 Frc consts -- 1.2699 1.6090 2.1348 IR Inten -- 6.2197 2.9412 0.0001 Raman Activ -- 0.0008 0.0001 23.8875 Depolar (P) -- 0.7376 0.5618 0.2111 Depolar (U) -- 0.8490 0.7194 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.24 0.03 0.14 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.24 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8690 1414.3654 1575.1909 Red. masses -- 1.3659 1.9612 1.4007 Frc consts -- 1.6042 2.3115 2.0477 IR Inten -- 0.0005 1.1703 4.8972 Raman Activ -- 26.0940 0.0103 0.0000 Depolar (P) -- 0.7500 0.7490 0.0612 Depolar (U) -- 0.8571 0.8565 0.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.04 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 10 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.08 0.20 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9403 1677.6768 1679.4316 Red. masses -- 1.2443 1.4317 1.2230 Frc consts -- 1.8908 2.3741 2.0324 IR Inten -- 0.0000 0.2005 11.5193 Raman Activ -- 18.2834 0.0037 0.0038 Depolar (P) -- 0.7500 0.7467 0.7449 Depolar (U) -- 0.8571 0.8550 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 2 1 -0.07 0.19 -0.29 -0.01 -0.08 0.28 0.07 -0.15 0.33 3 1 0.08 0.26 0.02 -0.11 -0.33 -0.03 -0.08 -0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.30 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 0.11 -0.35 0.03 -0.07 0.33 -0.05 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.31 11 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.05 31 32 33 A A A Frequencies -- 1680.6851 1731.8803 3299.1367 Red. masses -- 1.2185 2.5147 1.0604 Frc consts -- 2.0279 4.4440 6.8002 IR Inten -- 0.0024 0.0000 18.8868 Raman Activ -- 18.7585 3.3115 0.3096 Depolar (P) -- 0.7470 0.7500 0.7383 Depolar (U) -- 0.8552 0.8571 0.8494 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 2 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.10 0.29 0.15 3 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.23 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 6 6 0.01 0.05 0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 7 1 -0.06 -0.15 -0.32 0.03 0.02 0.22 0.12 -0.34 0.18 8 1 0.07 -0.31 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.28 9 6 -0.01 -0.06 -0.04 0.02 0.12 0.03 0.00 0.03 0.01 10 1 0.06 0.15 0.34 -0.03 -0.02 -0.22 0.10 -0.29 0.15 11 1 -0.08 0.33 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.23 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 14 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.12 0.35 0.18 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.28 34 35 36 A A A Frequencies -- 3299.6173 3303.9634 3305.9913 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7924 6.8389 6.8071 IR Inten -- 0.1186 0.0087 42.1804 Raman Activ -- 48.4494 149.7438 0.0247 Depolar (P) -- 0.7499 0.2666 0.3730 Depolar (U) -- 0.8571 0.4210 0.5434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 -0.12 -0.35 -0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 3 1 0.06 -0.01 0.34 0.04 -0.01 0.22 -0.06 0.02 -0.34 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 0.02 0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.10 -0.29 0.15 -0.10 0.30 -0.16 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.30 0.04 0.01 0.24 0.05 0.02 0.33 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.12 0.34 -0.18 0.10 -0.29 0.15 -0.11 0.31 -0.16 11 1 0.06 0.01 0.34 -0.04 -0.01 -0.23 0.06 0.02 0.34 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.01 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.10 0.30 0.16 0.10 0.30 0.15 0.11 0.30 0.16 16 1 -0.05 0.01 -0.30 -0.04 0.01 -0.23 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9255 3319.4942 3372.4220 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0511 7.0355 7.4689 IR Inten -- 26.5578 0.0017 6.2122 Raman Activ -- 0.0178 319.4799 0.0181 Depolar (P) -- 0.1684 0.1421 0.6907 Depolar (U) -- 0.2883 0.2488 0.8171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 2 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 3 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 11 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.37 40 41 42 A A A Frequencies -- 3378.0491 3378.4334 3382.9498 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4933 7.4887 7.4992 IR Inten -- 0.0071 0.0019 43.3307 Raman Activ -- 123.9921 93.8304 0.0194 Depolar (P) -- 0.6456 0.7468 0.6874 Depolar (U) -- 0.7846 0.8551 0.8148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.11 0.32 0.15 0.08 0.23 0.11 -0.09 -0.27 -0.13 3 1 0.07 -0.03 0.40 0.05 -0.02 0.32 -0.06 0.03 -0.37 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 -0.01 0.00 -0.02 -0.07 0.00 -0.16 6 6 -0.01 0.02 -0.03 0.01 -0.02 0.05 0.01 -0.02 0.04 7 1 0.08 -0.23 0.11 -0.11 0.32 -0.15 -0.09 0.27 -0.13 8 1 0.05 0.02 0.28 -0.06 -0.03 -0.43 -0.06 -0.03 -0.37 9 6 0.01 -0.02 0.03 -0.01 0.02 -0.05 0.01 -0.02 0.04 10 1 -0.08 0.25 -0.12 0.11 -0.31 0.15 -0.09 0.27 -0.13 11 1 -0.05 -0.02 -0.30 0.06 0.03 0.42 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 14 6 0.01 0.03 0.05 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.32 -0.16 -0.08 -0.23 -0.11 -0.09 -0.26 -0.13 16 1 -0.07 0.03 -0.40 -0.05 0.02 -0.32 -0.05 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.15467 447.33695 730.14016 X 0.99990 0.00039 0.01383 Y -0.00039 1.00000 -0.00001 Z -0.01383 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19362 0.11863 Rotational constants (GHZ): 4.59041 4.03441 2.47177 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.2 (Joules/Mol) 95.77251 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 570.01 603.25 607.16 715.13 (Kelvin) 759.80 827.09 1260.70 1261.38 1302.70 1308.88 1466.39 1564.06 1578.50 1593.42 1633.41 1636.52 1676.17 1758.24 1794.89 1823.34 1968.01 2002.03 2031.36 2034.95 2266.35 2310.59 2413.80 2416.32 2418.13 2491.79 4746.72 4747.41 4753.66 4756.58 4772.31 4776.01 4852.16 4860.25 4860.81 4867.30 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812753D-57 -57.090041 -131.454678 Total V=0 0.129304D+14 13.111613 30.190606 Vib (Bot) 0.216777D-69 -69.663987 -160.407258 Vib (Bot) 1 0.947889D+00 -0.023242 -0.053518 Vib (Bot) 2 0.451150D+00 -0.345679 -0.795955 Vib (Bot) 3 0.419016D+00 -0.377769 -0.869845 Vib (Bot) 4 0.415450D+00 -0.381481 -0.878392 Vib (Bot) 5 0.331534D+00 -0.479473 -1.104026 Vib (Bot) 6 0.303385D+00 -0.518006 -1.192754 Vib (Bot) 7 0.266442D+00 -0.574398 -1.322600 Vib (V=0) 0.344880D+01 0.537667 1.238025 Vib (V=0) 1 0.157168D+01 0.196364 0.452144 Vib (V=0) 2 0.117345D+01 0.069465 0.159949 Vib (V=0) 3 0.115236D+01 0.061589 0.141813 Vib (V=0) 4 0.115008D+01 0.060727 0.139828 Vib (V=0) 5 0.109993D+01 0.041365 0.095245 Vib (V=0) 6 0.108484D+01 0.035367 0.081436 Vib (V=0) 7 0.106656D+01 0.027986 0.064439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128277D+06 5.108149 11.761947 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092919 0.000055305 -0.000002588 2 1 -0.000000396 0.000011826 0.000002001 3 1 0.000017064 0.000000704 0.000001560 4 6 -0.000005340 -0.000062865 0.000002419 5 1 0.000007502 -0.000001625 0.000009879 6 6 0.000105093 0.000017406 0.000016611 7 1 -0.000047820 -0.000010320 -0.000029461 8 1 -0.000024962 0.000003542 -0.000013231 9 6 0.000111098 0.000055059 0.000037502 10 1 -0.000009827 0.000009878 -0.000010484 11 1 -0.000016499 -0.000006842 -0.000000997 12 6 -0.000065628 -0.000032146 -0.000028540 13 1 0.000030039 0.000003454 0.000000870 14 6 -0.000034416 -0.000005273 0.000010804 15 1 0.000012644 -0.000014779 0.000001727 16 1 0.000014366 -0.000023324 0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111098 RMS 0.000035034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069751 RMS 0.000015060 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07144 0.00610 0.01180 0.01309 0.01584 Eigenvalues --- 0.01948 0.02681 0.02775 0.03610 0.03971 Eigenvalues --- 0.04569 0.05024 0.05201 0.05554 0.06379 Eigenvalues --- 0.06663 0.06705 0.07096 0.07706 0.08459 Eigenvalues --- 0.08695 0.09545 0.10647 0.13231 0.13999 Eigenvalues --- 0.15200 0.17300 0.17712 0.34005 0.37136 Eigenvalues --- 0.38789 0.38937 0.39102 0.39180 0.39270 Eigenvalues --- 0.39380 0.39671 0.39768 0.39825 0.46380 Eigenvalues --- 0.51526 0.54438 Eigenvectors required to have negative eigenvalues: R4 R9 D41 R13 R15 1 -0.55628 0.50382 -0.15388 0.14853 -0.14839 D38 R3 R6 D37 A5 1 -0.14795 0.14726 -0.14663 0.11787 0.11744 Angle between quadratic step and forces= 77.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035666 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R3 2.62531 -0.00007 0.00000 0.00003 0.00003 2.62534 R4 3.81823 0.00005 0.00000 -0.00017 -0.00017 3.81806 R5 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R6 2.62549 0.00001 0.00000 -0.00015 -0.00015 2.62534 R7 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R8 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R9 3.81680 -0.00001 0.00000 0.00127 0.00127 3.81806 R10 4.51988 0.00001 0.00000 0.00082 0.00082 4.52070 R11 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.62529 -0.00005 0.00000 0.00004 0.00004 2.62534 R14 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R15 2.62559 -0.00002 0.00000 -0.00025 -0.00025 2.62534 R16 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03333 R17 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A2 2.07715 -0.00001 0.00000 -0.00007 -0.00007 2.07707 A3 1.75523 0.00001 0.00000 0.00005 0.00005 1.75528 A4 2.07478 0.00001 0.00000 -0.00003 -0.00003 2.07474 A5 1.68317 -0.00001 0.00000 -0.00001 -0.00001 1.68316 A6 1.77750 0.00000 0.00000 0.00013 0.00013 1.77762 A7 2.06281 0.00001 0.00000 0.00002 0.00002 2.06283 A8 2.10320 -0.00001 0.00000 -0.00006 -0.00006 2.10314 A9 2.06278 0.00001 0.00000 0.00005 0.00005 2.06283 A10 2.07707 -0.00002 0.00000 0.00000 0.00000 2.07708 A11 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A12 1.77795 0.00000 0.00000 -0.00033 -0.00033 1.77762 A13 1.58009 -0.00001 0.00000 -0.00056 -0.00056 1.57954 A14 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A15 1.75482 0.00002 0.00000 0.00046 0.00046 1.75528 A16 1.49221 0.00003 0.00000 0.00077 0.00077 1.49297 A17 1.68316 0.00002 0.00000 0.00000 0.00000 1.68316 A18 2.14094 0.00001 0.00000 -0.00003 -0.00003 2.14092 A19 1.75532 0.00000 0.00000 -0.00003 -0.00003 1.75528 A20 1.68320 -0.00002 0.00000 -0.00004 -0.00004 1.68316 A21 1.77758 0.00000 0.00000 0.00004 0.00004 1.77762 A22 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A23 2.07716 -0.00001 0.00000 -0.00008 -0.00008 2.07707 A24 2.07467 0.00001 0.00000 0.00008 0.00008 2.07474 A25 2.06267 0.00002 0.00000 0.00016 0.00016 2.06283 A26 2.10322 -0.00002 0.00000 -0.00008 -0.00008 2.10314 A27 2.06265 0.00000 0.00000 0.00018 0.00018 2.06283 A28 1.77794 0.00001 0.00000 -0.00032 -0.00032 1.77762 A29 1.75523 0.00000 0.00000 0.00006 0.00006 1.75528 A30 2.07697 -0.00001 0.00000 0.00010 0.00010 2.07708 A31 2.07482 -0.00002 0.00000 -0.00007 -0.00007 2.07474 A32 1.98629 0.00002 0.00000 0.00022 0.00022 1.98651 D1 0.31536 0.00000 0.00000 0.00020 0.00020 0.31556 D2 3.10242 0.00000 0.00000 0.00026 0.00026 3.10268 D3 2.87100 0.00001 0.00000 0.00003 0.00003 2.87103 D4 -0.62512 0.00001 0.00000 0.00009 0.00009 -0.62503 D5 -1.59233 0.00000 0.00000 0.00008 0.00008 -1.59224 D6 1.19473 -0.00001 0.00000 0.00014 0.00014 1.19487 D7 1.03334 0.00000 0.00000 0.00027 0.00027 1.03362 D8 -0.98690 0.00000 0.00000 0.00026 0.00026 -0.98664 D9 -3.10472 -0.00001 0.00000 0.00019 0.00019 -3.10453 D10 -0.98689 0.00000 0.00000 0.00025 0.00025 -0.98664 D11 -3.00714 0.00000 0.00000 0.00024 0.00024 -3.00690 D12 1.15823 -0.00001 0.00000 0.00016 0.00016 1.15839 D13 -3.10479 0.00000 0.00000 0.00026 0.00026 -3.10453 D14 1.15815 0.00000 0.00000 0.00025 0.00025 1.15839 D15 -0.95967 -0.00001 0.00000 0.00017 0.00017 -0.95950 D16 -3.10207 -0.00003 0.00000 -0.00061 -0.00061 -3.10268 D17 0.62550 0.00001 0.00000 -0.00047 -0.00047 0.62503 D18 -1.19461 -0.00001 0.00000 -0.00026 -0.00026 -1.19487 D19 -1.61600 0.00000 0.00000 -0.00004 -0.00004 -1.61604 D20 -0.31501 -0.00003 0.00000 -0.00056 -0.00056 -0.31556 D21 -2.87062 0.00001 0.00000 -0.00041 -0.00041 -2.87104 D22 1.59246 -0.00001 0.00000 -0.00021 -0.00021 1.59224 D23 1.17107 0.00000 0.00000 0.00001 0.00001 1.17108 D24 0.95899 0.00001 0.00000 0.00051 0.00051 0.95950 D25 3.10400 0.00001 0.00000 0.00053 0.00053 3.10453 D26 3.10396 0.00000 0.00000 0.00057 0.00057 3.10453 D27 -1.03421 -0.00001 0.00000 0.00059 0.00059 -1.03362 D28 -1.15899 0.00001 0.00000 0.00060 0.00060 -1.15839 D29 0.98602 0.00000 0.00000 0.00062 0.00062 0.98664 D30 -1.59164 -0.00001 0.00000 -0.00060 -0.00060 -1.59224 D31 1.19463 0.00000 0.00000 0.00025 0.00025 1.19487 D32 0.31622 -0.00002 0.00000 -0.00065 -0.00065 0.31556 D33 3.10249 0.00000 0.00000 0.00020 0.00020 3.10268 D34 2.87164 0.00000 0.00000 -0.00061 -0.00060 2.87103 D35 -0.62528 0.00001 0.00000 0.00025 0.00025 -0.62503 D36 -1.19445 -0.00001 0.00000 -0.00042 -0.00042 -1.19487 D37 -3.10236 -0.00002 0.00000 -0.00032 -0.00032 -3.10268 D38 0.62589 0.00000 0.00000 -0.00086 -0.00086 0.62503 D39 1.59182 0.00000 0.00000 0.00042 0.00042 1.59224 D40 -0.31609 0.00000 0.00000 0.00052 0.00052 -0.31556 D41 -2.87103 0.00001 0.00000 -0.00001 -0.00001 -2.87104 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001387 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-5.041731D-08 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) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0198 -DE/DX = 0.0 ! ! R10 R(6,16) 2.3918 -DE/DX = 0.0 ! ! R11 R(9,10) 1.076 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,12) 1.3892 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3894 -DE/DX = 0.0 ! ! R16 R(14,15) 1.076 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.818 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0118 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5673 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.876 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4388 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8431 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1902 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5045 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1883 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0074 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8741 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8693 -DE/DX = 0.0 ! ! A13 A(4,6,16) 90.5326 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8228 -DE/DX = 0.0 ! ! A15 A(7,6,14) 100.5439 -DE/DX = 0.0 ! ! A16 A(7,6,16) 85.4971 -DE/DX = 0.0 ! ! A17 A(8,6,14) 96.4378 -DE/DX = 0.0 ! ! A18 A(8,6,16) 122.667 -DE/DX = 0.0 ! ! A19 A(1,9,10) 100.5724 -DE/DX = 0.0 ! ! A20 A(1,9,11) 96.4403 -DE/DX = 0.0 ! ! A21 A(1,9,12) 101.8481 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8171 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.0124 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.8697 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.1823 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.5055 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1812 -DE/DX = 0.0 ! ! A28 A(6,14,12) 101.8685 -DE/DX = 0.0 ! ! A29 A(6,14,15) 100.5672 -DE/DX = 0.0 ! ! A30 A(12,14,15) 119.0017 -DE/DX = 0.0 ! ! A31 A(12,14,16) 118.8783 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.8061 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.069 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7558 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.4962 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.817 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2337 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4532 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2062 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.5454 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8873 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.5448 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2964 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.3617 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8916 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.3569 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.985 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7358 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8383 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.4462 -DE/DX = 0.0 ! ! D19 D(1,4,6,16) -92.5899 -DE/DX = 0.0 ! ! D20 D(5,4,6,7) -18.0486 -DE/DX = 0.0 ! ! D21 D(5,4,6,8) -164.4745 -DE/DX = 0.0 ! ! D22 D(5,4,6,14) 91.241 -DE/DX = 0.0 ! ! D23 D(5,4,6,16) 67.0973 -DE/DX = 0.0 ! ! D24 D(4,6,14,12) 54.9458 -DE/DX = 0.0 ! ! D25 D(4,6,14,15) 177.8462 -DE/DX = 0.0 ! ! D26 D(7,6,14,12) 177.844 -DE/DX = 0.0 ! ! D27 D(7,6,14,15) -59.2557 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.4054 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4949 -DE/DX = 0.0 ! ! D30 D(1,9,12,13) -91.1944 -DE/DX = 0.0 ! ! D31 D(1,9,12,14) 68.447 -DE/DX = 0.0 ! ! D32 D(10,9,12,13) 18.118 -DE/DX = 0.0 ! ! D33 D(10,9,12,14) 177.7593 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) 164.5328 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) -35.8258 -DE/DX = 0.0 ! ! D36 D(9,12,14,6) -68.437 -DE/DX = 0.0 ! ! D37 D(9,12,14,15) -177.7521 -DE/DX = 0.0 ! ! D38 D(9,12,14,16) 35.8607 -DE/DX = 0.0 ! ! D39 D(13,12,14,6) 91.2046 -DE/DX = 0.0 ! ! D40 D(13,12,14,15) -18.1105 -DE/DX = 0.0 ! ! D41 D(13,12,14,16) -164.4977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RHF|3-21G|C6H10|QL811|12-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.9470468711,-1.203277865,-0.267945327|H,-1.2 943660769,-2.1217097083,0.1720927476|H,-0.7443704035,-1.2759283671,-1. 3203849882|C,-1.4025520736,0.004469952,0.245750651|H,-1.8401315985,0.0 060099815,1.2285834299|C,-0.9388213059,1.2091411567,-0.2680693876|H,-1 .2796866591,2.1298906896,0.1721646543|H,-0.7359976743,1.2804041118,-1. 3205724345|C,0.9813657497,-1.2094770826,0.3351292696|H,1.3227116456,-2 .1303850256,-0.1044018153|H,0.7782440335,-1.2802419231,1.3876135173|C, 1.4448972949,-0.0050007037,-0.1790482799|H,1.8819071275,-0.0068072998, -1.1621347156|C,0.9890563019,1.2029935682,0.3341680213|H,1.336329074,2 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 17:59:32 2014.