Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1144. 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 04-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c ).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.29279 0.51384 -0.03042 H 0.29279 1.58948 -0.03042 C 0.29279 -0.13478 1.19733 H 0.29279 0.41317 2.11897 H 0.29279 -1.20701 1.25866 C 0.29279 -0.13478 -1.25817 H 0.29279 0.41317 -2.17981 H 0.29279 -1.20701 -1.3195 C -1.9011 -1.35699 0.12729 H -2.02831 -2.4206 0.0296 C -1.84577 -0.60081 -1.03598 H -1.92662 -1.05645 -2.00321 H -1.72003 0.46517 -0.99966 C -1.80301 -0.83044 1.40838 H -1.85177 -1.45845 2.27608 H -1.67514 0.22407 1.56682 Add virtual bond connecting atoms H13 and C6 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and H5 Dist= 4.03D+00. Add virtual bond connecting atoms H16 and C3 Dist= 3.84D+00. Add virtual bond connecting atoms H16 and H4 Dist= 3.88D+00. The following ModRedundant input section has been read: B 6 11 F B 3 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,6) 1.3885 estimate D2E/DX2 ! ! R4 R(3,4) 1.0722 estimate D2E/DX2 ! ! R5 R(3,5) 1.074 estimate D2E/DX2 ! ! R6 R(3,14) 2.2183 Frozen ! ! R7 R(3,16) 2.0342 estimate D2E/DX2 ! ! R8 R(4,16) 2.0526 estimate D2E/DX2 ! ! R9 R(5,14) 2.1346 estimate D2E/DX2 ! ! R10 R(6,7) 1.0722 estimate D2E/DX2 ! ! R11 R(6,8) 1.074 estimate D2E/DX2 ! ! R12 R(6,11) 2.2 Frozen ! ! R13 R(6,13) 2.1162 estimate D2E/DX2 ! ! R14 R(9,10) 1.0756 estimate D2E/DX2 ! ! R15 R(9,11) 1.3885 estimate D2E/DX2 ! ! R16 R(9,14) 1.3885 estimate D2E/DX2 ! ! R17 R(11,12) 1.0722 estimate D2E/DX2 ! ! R18 R(11,13) 1.074 estimate D2E/DX2 ! ! R19 R(14,15) 1.0722 estimate D2E/DX2 ! ! R20 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8473 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8473 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.3054 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.4197 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.1212 estimate D2E/DX2 ! ! A6 A(1,3,16) 94.4852 estimate D2E/DX2 ! ! A7 A(4,3,5) 117.4591 estimate D2E/DX2 ! ! A8 A(5,3,16) 99.5405 estimate D2E/DX2 ! ! A9 A(3,5,14) 80.089 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.4197 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.1212 estimate D2E/DX2 ! ! A12 A(1,6,13) 76.0874 estimate D2E/DX2 ! ! A13 A(7,6,8) 117.4591 estimate D2E/DX2 ! ! A14 A(7,6,13) 87.7146 estimate D2E/DX2 ! ! A15 A(8,6,13) 106.859 estimate D2E/DX2 ! ! A16 A(10,9,11) 117.8473 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.8473 estimate D2E/DX2 ! ! A18 A(11,9,14) 124.3054 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.4197 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.1212 estimate D2E/DX2 ! ! A21 A(12,11,13) 117.4591 estimate D2E/DX2 ! ! A22 A(6,13,11) 79.9701 estimate D2E/DX2 ! ! A23 A(5,14,9) 86.431 estimate D2E/DX2 ! ! A24 A(5,14,15) 89.8898 estimate D2E/DX2 ! ! A25 A(5,14,16) 93.822 estimate D2E/DX2 ! ! A26 A(9,14,15) 121.4197 estimate D2E/DX2 ! ! A27 A(9,14,16) 121.1212 estimate D2E/DX2 ! ! A28 A(15,14,16) 117.4591 estimate D2E/DX2 ! ! A29 A(3,16,14) 85.1346 estimate D2E/DX2 ! ! A30 A(4,16,14) 104.1399 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,16) 76.0212 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -180.0 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(6,1,3,16) -103.9788 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -180.0 estimate D2E/DX2 ! ! D9 D(2,1,6,13) -78.4945 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D12 D(3,1,6,13) 101.5055 estimate D2E/DX2 ! ! D13 D(1,3,5,14) -94.6639 estimate D2E/DX2 ! ! D14 D(4,3,5,14) 85.3361 estimate D2E/DX2 ! ! D15 D(16,3,5,14) 6.5282 estimate D2E/DX2 ! ! D16 D(1,3,16,14) 109.6992 estimate D2E/DX2 ! ! D17 D(5,3,16,14) -12.9091 estimate D2E/DX2 ! ! D18 D(3,5,14,9) 108.6982 estimate D2E/DX2 ! ! D19 D(3,5,14,15) -129.806 estimate D2E/DX2 ! ! D20 D(3,5,14,16) -12.2887 estimate D2E/DX2 ! ! D21 D(1,6,13,11) -118.1992 estimate D2E/DX2 ! ! D22 D(7,6,13,11) 118.6139 estimate D2E/DX2 ! ! D23 D(8,6,13,11) 0.5723 estimate D2E/DX2 ! ! D24 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D25 D(10,9,11,13) 180.0 estimate D2E/DX2 ! ! D26 D(14,9,11,12) -180.0 estimate D2E/DX2 ! ! D27 D(14,9,11,13) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,14,5) 87.687 estimate D2E/DX2 ! ! D29 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D30 D(10,9,14,16) 180.0 estimate D2E/DX2 ! ! D31 D(11,9,14,5) -92.313 estimate D2E/DX2 ! ! D32 D(11,9,14,15) 180.0 estimate D2E/DX2 ! ! D33 D(11,9,14,16) 0.0 estimate D2E/DX2 ! ! D34 D(9,11,13,6) 95.1635 estimate D2E/DX2 ! ! D35 D(12,11,13,6) -84.8365 estimate D2E/DX2 ! ! D36 D(5,14,16,3) 6.3783 estimate D2E/DX2 ! ! D37 D(5,14,16,4) -17.5606 estimate D2E/DX2 ! ! D38 D(9,14,16,3) -81.7566 estimate D2E/DX2 ! ! D39 D(9,14,16,4) -105.6956 estimate D2E/DX2 ! ! D40 D(15,14,16,3) 98.2434 estimate D2E/DX2 ! ! D41 D(15,14,16,4) 74.3044 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.292791 0.513837 -0.030420 2 1 0 0.292791 1.589481 -0.030420 3 6 0 0.292791 -0.134777 1.197329 4 1 0 0.292791 0.413171 2.118969 5 1 0 0.292791 -1.207008 1.258664 6 6 0 0.292791 -0.134777 -1.258168 7 1 0 0.292791 0.413171 -2.179808 8 1 0 0.292791 -1.207008 -1.319503 9 6 0 -1.901101 -1.356986 0.127291 10 1 0 -2.028312 -2.420605 0.029599 11 6 0 -1.845771 -0.600811 -1.035982 12 1 0 -1.926623 -1.056446 -2.003209 13 1 0 -1.720031 0.465168 -0.999657 14 6 0 -1.803013 -0.830436 1.408381 15 1 0 -1.851768 -1.458446 2.276076 16 1 0 -1.675137 0.224071 1.566819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801062 8 H 2.150126 3.079300 2.735712 3.801062 2.578166 9 C 2.887562 3.676915 2.729824 3.451580 2.472986 10 H 3.741934 4.633779 3.460653 4.217022 2.893257 11 C 2.612861 3.222108 3.127030 3.944024 3.194733 12 H 3.359090 3.977264 4.002339 4.906926 3.948199 13 H 2.234556 2.500991 3.039430 3.712140 3.456535 14 C 2.875694 3.509778 2.218306 2.538482 2.134623 15 H 3.716040 4.382798 2.741337 2.850748 2.386940 16 H 2.551054 2.878934 2.034216 2.052650 2.452690 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.868179 3.642709 2.632274 0.000000 10 H 3.502980 4.277766 2.946254 1.075644 0.000000 11 C 2.200000 2.628677 2.240827 1.388549 2.116704 12 H 2.516020 2.667725 2.327213 2.151745 2.450220 13 H 2.116179 2.333862 2.636271 2.150126 3.079300 14 C 3.462199 4.337517 3.460571 1.388549 2.116704 15 H 4.340751 5.287437 4.194108 2.151745 2.450220 16 H 3.461512 4.236239 3.775127 2.150126 3.079300 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801062 1.072226 0.000000 16 H 2.735712 3.801062 2.578166 1.073983 1.834422 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 1.249262 0.638719 -0.258002 2 1 0 1.732345 0.899783 -1.182927 3 6 0 0.317197 1.527837 0.260450 4 1 0 0.082280 2.446437 -0.240205 5 1 0 -0.196364 1.319883 1.180478 6 6 0 1.598727 -0.565241 0.339007 7 1 0 2.325823 -1.217862 -0.102677 8 1 0 1.149188 -0.877758 1.262959 9 6 0 -1.264268 -0.696988 0.227866 10 1 0 -1.783219 -1.097324 1.080762 11 6 0 -0.277421 -1.479415 -0.356948 12 1 0 -0.035887 -2.451914 0.024594 13 1 0 0.273550 -1.131498 -1.210661 14 6 0 -1.625260 0.568243 -0.215914 15 1 0 -2.395515 1.132870 0.271499 16 1 0 -1.141623 1.018456 -1.062581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6889998 3.6790633 2.3264994 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 229.1163234707 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= 1.02D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724390. 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) = -231.555607763 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0016 ********************************************************************** 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 -- -11.17902 -11.17290 -11.16679 -11.16589 -11.16178 Alpha occ. eigenvalues -- -11.16019 -1.09823 -1.03485 -0.95639 -0.87495 Alpha occ. eigenvalues -- -0.77375 -0.74606 -0.66118 -0.64459 -0.61270 Alpha occ. eigenvalues -- -0.58828 -0.54209 -0.52666 -0.51586 -0.50311 Alpha occ. eigenvalues -- -0.45163 -0.31687 -0.26397 Alpha virt. eigenvalues -- 0.12026 0.17797 0.27329 0.28462 0.29659 Alpha virt. eigenvalues -- 0.30149 0.32270 0.35753 0.36678 0.37464 Alpha virt. eigenvalues -- 0.38669 0.39428 0.41354 0.53168 0.54604 Alpha virt. eigenvalues -- 0.58486 0.59456 0.85574 0.89832 0.92565 Alpha virt. eigenvalues -- 0.94004 0.99595 1.00663 1.03425 1.05972 Alpha virt. eigenvalues -- 1.06866 1.06980 1.13454 1.16694 1.20097 Alpha virt. eigenvalues -- 1.20786 1.28218 1.30270 1.32590 1.34067 Alpha virt. eigenvalues -- 1.37018 1.37627 1.40310 1.41568 1.43118 Alpha virt. eigenvalues -- 1.48352 1.56711 1.64555 1.66112 1.72218 Alpha virt. eigenvalues -- 1.74045 1.84758 1.98720 2.20228 2.24019 Alpha virt. eigenvalues -- 2.49310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327912 0.404461 0.452050 -0.047477 -0.049253 0.426002 2 H 0.404461 0.450369 -0.037701 -0.001238 0.001746 -0.039843 3 C 0.452050 -0.037701 5.401654 0.394228 0.404064 -0.093057 4 H -0.047477 -0.001238 0.394228 0.462367 -0.019673 0.002320 5 H -0.049253 0.001746 0.404064 -0.019673 0.440761 0.001768 6 C 0.426002 -0.039843 -0.093057 0.002320 0.001768 5.369678 7 H -0.047604 -0.001183 0.002312 -0.000043 0.000000 0.391305 8 H -0.048483 0.001764 0.001547 -0.000004 0.001269 0.398493 9 C -0.028972 0.000111 -0.042470 0.001237 -0.010820 -0.025925 10 H -0.000017 0.000001 0.000258 -0.000012 0.000209 0.000011 11 C -0.059197 0.000102 -0.020448 0.000197 0.000638 0.049004 12 H 0.001279 -0.000012 0.000223 -0.000001 -0.000007 -0.005278 13 H -0.020463 0.000475 0.000492 -0.000008 0.000103 -0.029298 14 C -0.028354 0.000219 0.021244 -0.007777 -0.019332 -0.007757 15 H 0.000744 -0.000005 -0.001633 0.000016 -0.000787 0.000006 16 H -0.009124 0.000305 -0.023691 -0.002690 -0.000189 0.000194 7 8 9 10 11 12 1 C -0.047604 -0.048483 -0.028972 -0.000017 -0.059197 0.001279 2 H -0.001183 0.001764 0.000111 0.000001 0.000102 -0.000012 3 C 0.002312 0.001547 -0.042470 0.000258 -0.020448 0.000223 4 H -0.000043 -0.000004 0.001237 -0.000012 0.000197 -0.000001 5 H 0.000000 0.001269 -0.010820 0.000209 0.000638 -0.000007 6 C 0.391305 0.398493 -0.025925 0.000011 0.049004 -0.005278 7 H 0.454433 -0.019610 0.000737 -0.000004 -0.004249 -0.000167 8 H -0.019610 0.435848 -0.005560 0.000337 -0.015964 -0.001191 9 C 0.000737 -0.005560 5.289541 0.405072 0.430626 -0.046490 10 H -0.000004 0.000337 0.405072 0.451125 -0.038339 -0.001300 11 C -0.004249 -0.015964 0.430626 -0.038339 5.389878 0.391668 12 H -0.000167 -0.001191 -0.046490 -0.001300 0.391668 0.457721 13 H -0.000578 0.001489 -0.050479 0.001794 0.409330 -0.020070 14 C 0.000023 0.000273 0.442671 -0.038628 -0.091057 0.002331 15 H 0.000000 0.000002 -0.046662 -0.001275 0.002242 -0.000041 16 H -0.000001 0.000028 -0.048820 0.001736 0.002059 -0.000006 13 14 15 16 1 C -0.020463 -0.028354 0.000744 -0.009124 2 H 0.000475 0.000219 -0.000005 0.000305 3 C 0.000492 0.021244 -0.001633 -0.023691 4 H -0.000008 -0.007777 0.000016 -0.002690 5 H 0.000103 -0.019332 -0.000787 -0.000189 6 C -0.029298 -0.007757 0.000006 0.000194 7 H -0.000578 0.000023 0.000000 -0.000001 8 H 0.001489 0.000273 0.000002 0.000028 9 C -0.050479 0.442671 -0.046662 -0.048820 10 H 0.001794 -0.038628 -0.001275 0.001736 11 C 0.409330 -0.091057 0.002242 0.002059 12 H -0.020070 0.002331 -0.000041 -0.000006 13 H 0.454089 0.001725 0.000006 0.001296 14 C 0.001725 5.370759 0.391623 0.404886 15 H 0.000006 0.391623 0.458060 -0.020330 16 H 0.001296 0.404886 -0.020330 0.442396 Mulliken charges: 1 1 C -0.273505 2 H 0.220427 3 C -0.459071 4 H 0.218557 5 H 0.249504 6 C -0.437625 7 H 0.224628 8 H 0.249762 9 C -0.263798 10 H 0.219033 11 C -0.446489 12 H 0.221344 13 H 0.250097 14 C -0.442850 15 H 0.218034 16 H 0.251952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053078 3 C 0.008990 6 C 0.036765 9 C -0.044765 11 C 0.024952 14 C 0.027136 Electronic spatial extent (au): = 589.3074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0851 Y= -0.0884 Z= 0.0725 Tot= 0.1425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3735 YY= -38.0377 ZZ= -38.9287 XY= -4.4900 XZ= -4.2669 YZ= -2.8257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9269 YY= 1.4089 ZZ= 0.5179 XY= -4.4900 XZ= -4.2669 YZ= -2.8257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3689 YYY= -0.9483 ZZZ= 0.5690 XYY= -0.6724 XXY= -1.0761 XXZ= 0.7017 XZZ= 0.7150 YZZ= 0.4525 YYZ= -0.0946 XYZ= -0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.4121 YYYY= -315.5523 ZZZZ= -87.1849 XXXY= -21.5080 XXXZ= -23.0686 YYYX= -15.7388 YYYZ= -13.9549 ZZZX= -8.2685 ZZZY= -5.7749 XXYY= -121.8550 XXZZ= -83.0812 YYZZ= -70.3271 XXYZ= -3.5246 YYXZ= -6.8365 ZZXY= -1.9845 N-N= 2.291163234707D+02 E-N=-9.962900375887D+02 KE= 2.311816579165D+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 0.046115804 -0.007679024 0.016044408 2 1 -0.001877904 0.000695735 -0.000251990 3 6 -0.006588904 -0.006209623 -0.016506076 4 1 0.008243706 -0.000004059 -0.000783092 5 1 0.028817909 0.006572597 0.001442411 6 6 -0.029983145 -0.015484520 0.019038365 7 1 0.002438710 -0.000071024 0.000141662 8 1 0.024962409 0.004445471 -0.001241379 9 6 -0.031364014 0.008298564 0.006429285 10 1 0.002266223 -0.000651402 -0.000002464 11 6 0.024192482 0.008628327 0.001379347 12 1 -0.009455714 0.000998052 0.000366344 13 1 -0.036562209 -0.005609527 -0.002549805 14 6 0.011354499 0.011133440 -0.025895235 15 1 0.001964290 -0.000412381 -0.000035774 16 1 -0.034524143 -0.004650627 0.002423993 ------------------------------------------------------------------- Cartesian Forces: Max 0.046115804 RMS 0.015323444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026230469 RMS 0.007558579 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01514 0.01604 0.02027 0.02240 0.02240 Eigenvalues --- 0.02272 0.02644 0.03046 0.03571 0.04160 Eigenvalues --- 0.05341 0.05963 0.06620 0.07984 0.08384 Eigenvalues --- 0.08865 0.10203 0.11937 0.12324 0.12837 Eigenvalues --- 0.14679 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.18342 0.31249 0.32677 0.33845 0.35327 Eigenvalues --- 0.36526 0.36526 0.36731 0.36950 0.36950 Eigenvalues --- 0.36950 0.41151 0.45731 0.47556 0.47572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.10093418D-02 EMin= 1.51374518D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.06154793 RMS(Int)= 0.00251340 Iteration 2 RMS(Cart)= 0.00243708 RMS(Int)= 0.00138935 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00138934 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138934 Iteration 1 RMS(Cart)= 0.00012778 RMS(Int)= 0.00008050 Iteration 2 RMS(Cart)= 0.00004347 RMS(Int)= 0.00008908 Iteration 3 RMS(Cart)= 0.00001680 RMS(Int)= 0.00009731 Iteration 4 RMS(Cart)= 0.00000796 RMS(Int)= 0.00010219 Iteration 5 RMS(Cart)= 0.00000442 RMS(Int)= 0.00010507 Iteration 6 RMS(Cart)= 0.00000263 RMS(Int)= 0.00010680 Iteration 7 RMS(Cart)= 0.00000160 RMS(Int)= 0.00010785 Iteration 8 RMS(Cart)= 0.00000098 RMS(Int)= 0.00010850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00070 0.00000 0.00129 0.00129 2.03396 R2 2.62398 -0.02623 0.00000 -0.03978 -0.03989 2.58408 R3 2.62398 -0.00790 0.00000 -0.01403 -0.01400 2.60998 R4 2.02621 -0.00386 0.00000 -0.00545 -0.00542 2.02079 R5 2.02953 -0.01162 0.00000 -0.02473 -0.02539 2.00415 R6 4.19199 0.00357 0.00000 0.00000 0.00001 4.19200 R7 3.84411 0.01293 0.00000 0.06470 0.06421 3.90832 R8 3.87895 0.01071 0.00000 0.10478 0.10409 3.98303 R9 4.03385 0.01751 0.00000 0.09204 0.09132 4.12517 R10 2.02621 -0.00016 0.00000 -0.00029 -0.00029 2.02592 R11 2.02953 -0.00437 0.00000 -0.00805 -0.00805 2.02148 R12 4.15740 0.00672 0.00000 0.00000 0.00000 4.15739 R13 3.99900 0.02288 0.00000 0.14862 0.14783 4.14683 R14 2.03267 0.00038 0.00000 0.00070 0.00070 2.03337 R15 2.62398 -0.00930 0.00000 -0.01207 -0.01195 2.61203 R16 2.62398 -0.01199 0.00000 -0.01511 -0.01514 2.60884 R17 2.02621 -0.00004 0.00000 -0.00008 -0.00008 2.02614 R18 2.02953 -0.01833 0.00000 -0.04135 -0.04151 1.98802 R19 2.02621 0.00012 0.00000 0.00023 0.00023 2.02644 R20 2.02953 -0.00867 0.00000 -0.02228 -0.02235 2.00718 A1 2.05682 0.00406 0.00000 0.01786 0.01672 2.07354 A2 2.05682 0.00354 0.00000 0.01594 0.01475 2.07158 A3 2.16954 -0.00760 0.00000 -0.03380 -0.03415 2.13539 A4 2.11917 -0.00204 0.00000 -0.00445 -0.00511 2.11407 A5 2.11396 0.00027 0.00000 -0.01030 -0.00997 2.10399 A6 1.64908 -0.00347 0.00000 -0.02181 -0.02144 1.62764 A7 2.05005 0.00177 0.00000 0.01475 0.01409 2.06414 A8 1.73731 0.00505 0.00000 0.03937 0.03953 1.77684 A9 1.39782 -0.00422 0.00000 -0.03796 -0.03788 1.35994 A10 2.11917 -0.00123 0.00000 -0.00092 -0.00539 2.11379 A11 2.11396 0.00200 0.00000 0.00397 -0.00361 2.11035 A12 1.32797 0.01351 0.00000 0.09894 0.09878 1.42676 A13 2.05005 -0.00077 0.00000 -0.00305 -0.00683 2.04322 A14 1.53091 -0.00666 0.00000 -0.02364 -0.02404 1.50687 A15 1.86504 0.01127 0.00000 0.08751 0.08739 1.95243 A16 2.05682 0.00016 0.00000 -0.00012 -0.00074 2.05608 A17 2.05682 -0.00004 0.00000 -0.00087 -0.00150 2.05533 A18 2.16954 -0.00011 0.00000 0.00099 0.00152 2.17106 A19 2.11917 0.00003 0.00000 0.00338 0.00061 2.11978 A20 2.11396 -0.00034 0.00000 -0.00782 -0.00934 2.10463 A21 2.05005 0.00031 0.00000 0.00444 0.00178 2.05183 A22 1.39574 -0.00388 0.00000 -0.06089 -0.06153 1.33421 A23 1.50851 0.00772 0.00000 0.07437 0.07225 1.58076 A24 1.56887 -0.00391 0.00000 -0.03035 -0.02980 1.53908 A25 1.63750 0.00108 0.00000 0.02142 0.02102 1.65852 A26 2.11917 -0.00400 0.00000 -0.01922 -0.01983 2.09934 A27 2.11396 0.00714 0.00000 0.03851 0.03682 2.15078 A28 2.05005 -0.00313 0.00000 -0.01929 -0.01960 2.03045 A29 1.48588 -0.00228 0.00000 -0.02568 -0.02563 1.46025 A30 1.81758 -0.00218 0.00000 -0.02080 -0.02058 1.79701 D1 0.00000 -0.00032 0.00000 -0.01564 -0.01569 -0.01569 D2 3.14159 0.00193 0.00000 0.03234 0.03292 -3.10867 D3 1.32682 -0.00191 0.00000 0.00184 0.00191 1.32873 D4 -3.14159 0.00701 0.00000 0.06423 0.06395 -3.07764 D5 0.00000 0.00926 0.00000 0.11221 0.11256 0.11256 D6 -1.81477 0.00542 0.00000 0.08171 0.08154 -1.73323 D7 0.00000 0.00882 0.00000 0.09758 0.09736 0.09736 D8 3.14159 -0.01318 0.00000 -0.09864 -0.09846 3.04314 D9 -1.36999 0.00745 0.00000 0.05967 0.06022 -1.30977 D10 3.14159 0.00149 0.00000 0.01771 0.01781 -3.12378 D11 0.00000 -0.02051 0.00000 -0.17852 -0.17801 -0.17801 D12 1.77160 0.00012 0.00000 -0.02020 -0.01933 1.75227 D13 -1.65220 0.00136 0.00000 0.00925 0.00906 -1.64313 D14 1.48940 0.00353 0.00000 0.05540 0.05631 1.54570 D15 0.11394 0.00053 0.00000 0.00554 0.00566 0.11960 D16 1.91461 -0.00249 0.00000 -0.02602 -0.02651 1.88810 D17 -0.22531 -0.00291 0.00000 -0.01783 -0.01836 -0.24366 D18 1.89714 0.00493 0.00000 0.02545 0.02693 1.92407 D19 -2.26554 0.00089 0.00000 0.00542 0.00573 -2.25982 D20 -0.21448 -0.00251 0.00000 -0.01548 -0.01584 -0.23032 D21 -2.06296 -0.00458 0.00000 -0.03862 -0.04308 -2.10604 D22 2.07020 -0.00260 0.00000 -0.02451 -0.02536 2.04485 D23 0.00999 -0.00095 0.00000 -0.02387 -0.02028 -0.01030 D24 0.00000 0.00272 0.00000 0.06305 0.06324 0.06324 D25 3.14159 -0.00582 0.00000 -0.06593 -0.06626 3.07534 D26 -3.14159 -0.00258 0.00000 0.02102 0.02152 -3.12007 D27 0.00000 -0.01113 0.00000 -0.10796 -0.10797 -0.10797 D28 1.53043 -0.00414 0.00000 -0.03638 -0.03810 1.49233 D29 0.00000 -0.00463 0.00000 -0.04805 -0.04755 -0.04755 D30 3.14159 0.00149 0.00000 0.03194 0.03304 -3.10856 D31 -1.61117 0.00117 0.00000 0.00566 0.00360 -1.60756 D32 3.14159 0.00068 0.00000 -0.00601 -0.00585 3.13574 D33 0.00000 0.00680 0.00000 0.07397 0.07473 0.07473 D34 1.66092 -0.00875 0.00000 -0.03719 -0.03563 1.62528 D35 -1.48068 -0.01696 0.00000 -0.16123 -0.16021 -1.64089 D36 0.11132 0.00021 0.00000 0.00420 0.00411 0.11543 D37 -0.30649 0.00384 0.00000 0.02642 0.02630 -0.28019 D38 -1.42692 -0.00980 0.00000 -0.09744 -0.09807 -1.52500 D39 -1.84474 -0.00617 0.00000 -0.07522 -0.07588 -1.92061 D40 1.71467 -0.00391 0.00000 -0.02052 -0.02043 1.69424 D41 1.29686 -0.00028 0.00000 0.00170 0.00176 1.29862 Item Value Threshold Converged? Maximum Force 0.026259 0.000450 NO RMS Force 0.007578 0.000300 NO Maximum Displacement 0.233133 0.001800 NO RMS Displacement 0.061156 0.001200 NO Predicted change in Energy=-2.435629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331823 0.519900 0.013106 2 1 0 0.314401 1.595993 -0.001006 3 6 0 0.332909 -0.123280 1.219840 4 1 0 0.331197 0.424523 2.138225 5 1 0 0.379859 -1.181762 1.266490 6 6 0 0.259407 -0.160251 -1.186767 7 1 0 0.276294 0.363274 -2.122169 8 1 0 0.363641 -1.224283 -1.222512 9 6 0 -1.924060 -1.343319 0.084522 10 1 0 -2.038378 -2.409600 -0.003691 11 6 0 -1.893640 -0.599591 -1.080165 12 1 0 -2.037815 -1.056194 -2.039492 13 1 0 -1.843400 0.450586 -1.043530 14 6 0 -1.770506 -0.815638 1.350959 15 1 0 -1.810917 -1.454282 2.211439 16 1 0 -1.680247 0.225526 1.540714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076326 0.000000 3 C 1.367439 2.108722 0.000000 4 H 2.127258 2.439043 1.069356 0.000000 5 H 2.113986 3.053974 1.060549 1.828235 0.000000 6 C 1.381139 2.119775 2.408013 3.376787 2.660163 7 H 2.141732 2.453647 3.377716 4.261188 3.725704 8 H 2.137742 3.073835 2.679223 3.743550 2.489418 9 C 2.926721 3.695616 2.805593 3.525499 2.594454 10 H 3.768303 4.645466 3.513871 4.270239 2.994798 11 C 2.720513 3.295545 3.236420 4.044347 3.318812 12 H 3.508905 4.089308 4.136895 5.025739 4.097613 13 H 2.419273 2.656110 3.191941 3.853974 3.597726 14 C 2.827243 3.462746 2.218311 2.564165 2.182945 15 H 3.649849 4.326207 2.711240 2.850249 2.401394 16 H 2.543358 2.869443 2.068193 2.107730 2.509919 6 7 8 9 10 6 C 0.000000 7 H 1.072072 0.000000 8 H 1.069723 1.826841 0.000000 9 C 2.789866 3.552957 2.637439 0.000000 10 H 3.426231 4.187420 2.942821 1.076013 0.000000 11 C 2.199999 2.592585 2.346449 1.382228 2.110895 12 H 2.609038 2.716031 2.542184 2.146349 2.444625 13 H 2.194409 2.379955 2.776374 2.120638 3.049581 14 C 3.315137 4.200219 3.368134 1.380539 2.108920 15 H 4.184324 5.141995 4.071072 2.132813 2.423050 16 H 3.369011 4.154965 3.730260 2.154348 3.075277 11 12 13 14 15 11 C 0.000000 12 H 1.072185 0.000000 13 H 1.052016 1.816624 0.000000 14 C 2.443809 3.409469 2.709652 0.000000 15 H 3.401764 4.275555 3.771525 1.072345 0.000000 16 H 2.755968 3.819493 2.599151 1.062156 1.813477 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 1.418325 0.189937 -0.266193 2 1 0 1.938221 0.225003 -1.207977 3 6 0 0.884826 1.344825 0.235305 4 1 0 0.989642 2.273473 -0.284453 5 1 0 0.392918 1.347871 1.174870 6 6 0 1.235477 -1.034990 0.345090 7 1 0 1.676443 -1.925822 -0.056539 8 1 0 0.804314 -1.102923 1.321712 9 6 0 -1.434470 -0.233847 0.231466 10 1 0 -2.043208 -0.392571 1.104419 11 6 0 -0.831988 -1.336914 -0.343697 12 1 0 -1.008432 -2.327498 0.026695 13 1 0 -0.276463 -1.241123 -1.231927 14 6 0 -1.269954 1.063638 -0.210524 15 1 0 -1.774427 1.871069 0.282920 16 1 0 -0.712303 1.316622 -1.078395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6261723 3.7169082 2.3304691 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 229.3677363560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983442 0.008941 -0.002546 0.180986 Ang= 20.88 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724420. 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) = -231.579020725 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028339997 0.000539228 0.004832592 2 1 -0.001898396 -0.000332830 -0.000445991 3 6 -0.007335963 -0.003752597 -0.005408470 4 1 0.006789891 -0.000621411 0.002597918 5 1 0.024076622 -0.004057524 0.003683747 6 6 -0.026679386 -0.012903621 -0.000126006 7 1 0.003040218 -0.000540855 -0.000687073 8 1 0.016751861 0.002080497 -0.001643238 9 6 -0.024833739 0.003390778 0.012820542 10 1 0.001910942 -0.000376705 0.000296495 11 6 0.032813930 -0.000043283 -0.001314215 12 1 -0.003829725 0.000375133 0.000377031 13 1 -0.026472865 0.012673925 -0.001271992 14 6 0.006069126 0.000361315 -0.015241123 15 1 0.001850380 -0.000450929 0.000775830 16 1 -0.030592893 0.003658880 0.000753951 ------------------------------------------------------------------- Cartesian Forces: Max 0.032813930 RMS 0.011852485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014873988 RMS 0.004264670 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.34D-02 DEPred=-2.44D-02 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 5.0454D-01 1.4999D+00 Trust test= 9.61D-01 RLast= 5.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01447 0.01728 0.01947 0.02235 0.02243 Eigenvalues --- 0.02324 0.02581 0.02889 0.03938 0.04198 Eigenvalues --- 0.04980 0.06170 0.06585 0.07299 0.08563 Eigenvalues --- 0.09562 0.10412 0.12001 0.12199 0.12818 Eigenvalues --- 0.14744 0.15876 0.15951 0.15991 0.17189 Eigenvalues --- 0.18195 0.31358 0.32785 0.34122 0.36521 Eigenvalues --- 0.36526 0.36686 0.36932 0.36950 0.36950 Eigenvalues --- 0.37609 0.42132 0.45135 0.47379 0.51176 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.12186155D-02 EMin= 1.44696860D-02 Quartic linear search produced a step of 1.07853. Iteration 1 RMS(Cart)= 0.05496293 RMS(Int)= 0.01954897 Iteration 2 RMS(Cart)= 0.01622713 RMS(Int)= 0.00514498 Iteration 3 RMS(Cart)= 0.00030817 RMS(Int)= 0.00513349 Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00513349 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00513349 Iteration 1 RMS(Cart)= 0.00018124 RMS(Int)= 0.00016164 Iteration 2 RMS(Cart)= 0.00007449 RMS(Int)= 0.00017937 Iteration 3 RMS(Cart)= 0.00003754 RMS(Int)= 0.00020167 Iteration 4 RMS(Cart)= 0.00002159 RMS(Int)= 0.00021774 Iteration 5 RMS(Cart)= 0.00001307 RMS(Int)= 0.00022831 Iteration 6 RMS(Cart)= 0.00000803 RMS(Int)= 0.00023506 Iteration 7 RMS(Cart)= 0.00000495 RMS(Int)= 0.00023931 Iteration 8 RMS(Cart)= 0.00000306 RMS(Int)= 0.00024197 Iteration 9 RMS(Cart)= 0.00000189 RMS(Int)= 0.00024362 Iteration 10 RMS(Cart)= 0.00000117 RMS(Int)= 0.00024464 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00024528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03396 -0.00030 0.00139 -0.00249 -0.00110 2.03286 R2 2.58408 -0.00204 -0.04302 0.02731 -0.01601 2.56807 R3 2.60998 0.00300 -0.01510 0.02493 0.00957 2.61955 R4 2.02079 -0.00005 -0.00585 0.01063 0.00361 2.02440 R5 2.00415 -0.00047 -0.02738 0.01036 -0.01743 1.98672 R6 4.19200 0.00282 0.00001 0.00000 0.00000 4.19200 R7 3.90832 0.01134 0.06925 0.12268 0.19155 4.09987 R8 3.98303 0.00827 0.11226 0.08024 0.19207 4.17511 R9 4.12517 0.01314 0.09849 0.13843 0.23455 4.35972 R10 2.02592 0.00038 -0.00031 0.00208 0.00176 2.02769 R11 2.02148 -0.00038 -0.00868 0.00471 -0.00397 2.01751 R12 4.15739 -0.00354 0.00000 0.00000 0.00000 4.15740 R13 4.14683 0.01487 0.15944 0.17347 0.33149 4.47832 R14 2.03337 0.00015 0.00075 0.00014 0.00089 2.03426 R15 2.61203 0.00344 -0.01288 0.01934 0.00675 2.61878 R16 2.60884 -0.01050 -0.01632 -0.03004 -0.04605 2.56279 R17 2.02614 0.00002 -0.00008 0.00015 0.00007 2.02620 R18 1.98802 0.00176 -0.04477 0.03603 -0.00860 1.97942 R19 2.02644 0.00082 0.00024 0.00376 0.00401 2.03045 R20 2.00718 -0.00125 -0.02411 -0.00721 -0.03168 1.97550 A1 2.07354 0.00094 0.01803 -0.01574 -0.00102 2.07252 A2 2.07158 -0.00025 0.01591 -0.02370 -0.01108 2.06050 A3 2.13539 -0.00102 -0.03683 0.03470 -0.00879 2.12659 A4 2.11407 -0.00010 -0.00551 -0.01274 -0.02235 2.09172 A5 2.10399 0.00089 -0.01075 0.03339 0.01596 2.11995 A6 1.62764 -0.00090 -0.02312 0.04129 0.01903 1.64667 A7 2.06414 -0.00092 0.01519 -0.02533 -0.01255 2.05159 A8 1.77684 0.00444 0.04264 0.06239 0.10478 1.88162 A9 1.35994 -0.00450 -0.04085 -0.06492 -0.10501 1.25492 A10 2.11379 0.00041 -0.00581 0.00464 -0.01563 2.09816 A11 2.11035 -0.00129 -0.00389 -0.01840 -0.04934 2.06101 A12 1.42676 0.00027 0.10654 -0.03193 0.07361 1.50037 A13 2.04322 -0.00115 -0.00737 -0.00477 -0.03051 2.01270 A14 1.50687 -0.00051 -0.02593 0.03592 0.00857 1.51544 A15 1.95243 0.01119 0.09425 0.09632 0.19197 2.14440 A16 2.05608 0.00081 -0.00080 0.00828 0.00399 2.06007 A17 2.05533 -0.00016 -0.00161 -0.00141 -0.00662 2.04871 A18 2.17106 -0.00079 0.00164 -0.01099 -0.01408 2.15699 A19 2.11978 -0.00124 0.00065 -0.01711 -0.02715 2.09263 A20 2.10463 0.00161 -0.01007 0.02794 0.00324 2.10787 A21 2.05183 -0.00121 0.00192 -0.02346 -0.03146 2.02037 A22 1.33421 -0.00889 -0.06636 -0.08425 -0.15032 1.18389 A23 1.58076 0.00187 0.07793 -0.00315 0.07212 1.65288 A24 1.53908 -0.00262 -0.03214 -0.01744 -0.04858 1.49050 A25 1.65852 0.00340 0.02267 0.05564 0.07723 1.73575 A26 2.09934 0.00011 -0.02139 0.01643 -0.00568 2.09366 A27 2.15078 0.00063 0.03971 -0.02554 0.00566 2.15644 A28 2.03045 -0.00096 -0.02114 0.00647 -0.01493 2.01551 A29 1.46025 -0.00359 -0.02764 -0.05656 -0.08445 1.37580 A30 1.79701 -0.00415 -0.02219 -0.06518 -0.08610 1.71091 D1 -0.01569 -0.00060 -0.01692 -0.07785 -0.09509 -0.11078 D2 -3.10867 0.00279 0.03551 0.03770 0.07471 -3.03396 D3 1.32873 -0.00209 0.00205 -0.06962 -0.06851 1.26022 D4 -3.07764 0.00427 0.06897 -0.00630 0.06141 -3.01624 D5 0.11256 0.00766 0.12140 0.10926 0.23120 0.34376 D6 -1.73323 0.00278 0.08795 0.00193 0.08799 -1.64524 D7 0.09736 0.00518 0.10501 0.03647 0.13727 0.23463 D8 3.04314 -0.00741 -0.10619 -0.07746 -0.17893 2.86421 D9 -1.30977 0.00572 0.06495 0.01504 0.07907 -1.23070 D10 -3.12378 0.00037 0.01921 -0.03466 -0.01776 -3.14154 D11 -0.17801 -0.01222 -0.19199 -0.14859 -0.33395 -0.51196 D12 1.75227 0.00092 -0.02085 -0.05609 -0.07596 1.67631 D13 -1.64313 -0.00163 0.00978 -0.09439 -0.08861 -1.73174 D14 1.54570 0.00164 0.06073 0.01763 0.07773 1.62343 D15 0.11960 0.00042 0.00611 0.00641 0.01360 0.13320 D16 1.88810 -0.00012 -0.02859 0.03820 0.00644 1.89455 D17 -0.24366 -0.00167 -0.01980 -0.02061 -0.04426 -0.28793 D18 1.92407 -0.00041 0.02905 -0.04097 -0.00879 1.91528 D19 -2.25982 -0.00034 0.00618 -0.02431 -0.01825 -2.27807 D20 -0.23032 -0.00149 -0.01709 -0.01881 -0.03894 -0.26926 D21 -2.10604 0.00074 -0.04646 0.07334 0.01778 -2.08826 D22 2.04485 0.00025 -0.02735 0.07087 0.04504 2.08989 D23 -0.01030 0.00016 -0.02188 0.04760 0.03541 0.02511 D24 0.06324 0.00372 0.06820 0.06024 0.12780 0.19103 D25 3.07534 -0.00424 -0.07146 -0.05867 -0.13027 2.94507 D26 -3.12007 -0.00029 0.02321 -0.05948 -0.03550 3.12761 D27 -0.10797 -0.00825 -0.11645 -0.17838 -0.29357 -0.40154 D28 1.49233 -0.00377 -0.04109 -0.05301 -0.09648 1.39585 D29 -0.04755 -0.00182 -0.05129 -0.03084 -0.08190 -0.12945 D30 -3.10856 0.00160 0.03563 0.00946 0.04705 -3.06151 D31 -1.60756 0.00022 0.00388 0.06645 0.06560 -1.54197 D32 3.13574 0.00216 -0.00631 0.08861 0.08018 -3.06727 D33 0.07473 0.00558 0.08060 0.12891 0.20913 0.28386 D34 1.62528 0.00440 -0.03843 0.16325 0.12766 1.75294 D35 -1.64089 -0.00326 -0.17279 0.04913 -0.12008 -1.76097 D36 0.11543 0.00031 0.00443 0.00538 0.00979 0.12522 D37 -0.28019 0.00165 0.02837 0.01333 0.04063 -0.23956 D38 -1.52500 -0.00428 -0.10578 -0.02429 -0.13230 -1.65730 D39 -1.92061 -0.00294 -0.08184 -0.01634 -0.10147 -2.02208 D40 1.69424 -0.00103 -0.02204 0.01403 -0.00896 1.68528 D41 1.29862 0.00031 0.00190 0.02199 0.02188 1.32050 Item Value Threshold Converged? Maximum Force 0.016277 0.000450 NO RMS Force 0.004255 0.000300 NO Maximum Displacement 0.371640 0.001800 NO RMS Displacement 0.068423 0.001200 NO Predicted change in Energy=-2.252731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394016 0.493020 0.024875 2 1 0 0.330765 1.566834 0.012672 3 6 0 0.343075 -0.151153 1.220380 4 1 0 0.344422 0.413517 2.130742 5 1 0 0.496518 -1.188778 1.291606 6 6 0 0.247524 -0.182454 -1.176723 7 1 0 0.292286 0.352439 -2.105824 8 1 0 0.560305 -1.202250 -1.221460 9 6 0 -1.995777 -1.318344 0.088913 10 1 0 -2.054591 -2.390185 0.008177 11 6 0 -1.914050 -0.580558 -1.081312 12 1 0 -2.086460 -1.056647 -2.026442 13 1 0 -2.030877 0.460285 -1.067881 14 6 0 -1.776800 -0.796758 1.321471 15 1 0 -1.788326 -1.436541 2.184617 16 1 0 -1.771460 0.229175 1.522152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075744 0.000000 3 C 1.358965 2.100045 0.000000 4 H 2.107952 2.411753 1.071267 0.000000 5 H 2.107975 3.042457 1.051325 1.815113 0.000000 6 C 1.386204 2.116978 2.399211 3.362127 2.677188 7 H 2.137753 2.442183 3.364493 4.237327 3.736253 8 H 2.110674 3.040328 2.667317 3.727542 2.513911 9 C 2.999376 3.707137 2.848296 3.555973 2.770342 10 H 3.782701 4.620384 3.497357 4.256911 3.098180 11 C 2.775499 3.293523 3.252198 4.050454 3.436788 12 H 3.572413 4.108968 4.155047 5.035152 4.206979 13 H 2.659943 2.823013 3.353453 3.984399 3.830707 14 C 2.838509 3.426566 2.218310 2.572795 2.307064 15 H 3.626336 4.269444 2.669241 2.823868 2.465637 16 H 2.645891 2.913282 2.169556 2.209371 2.684672 6 7 8 9 10 6 C 0.000000 7 H 1.073006 0.000000 8 H 1.067623 1.808589 0.000000 9 C 2.815046 3.583800 2.874737 0.000000 10 H 3.402617 4.183159 3.124240 1.076485 0.000000 11 C 2.199999 2.605385 2.555108 1.385797 2.116953 12 H 2.633196 2.765911 2.770300 2.133409 2.432903 13 H 2.369826 2.546771 3.082505 2.122010 3.046908 14 C 3.273566 4.165108 3.477497 1.356172 2.083487 15 H 4.125049 5.092866 4.143950 2.109262 2.391072 16 H 3.395535 4.175697 3.874727 2.121158 3.038640 11 12 13 14 15 11 C 0.000000 12 H 1.072220 0.000000 13 H 1.047465 1.795275 0.000000 14 C 2.416392 3.372233 2.711774 0.000000 15 H 3.378581 4.238658 3.773000 1.074465 0.000000 16 H 2.730206 3.787490 2.613232 1.045390 1.792694 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 1.464626 0.054459 -0.271342 2 1 0 1.905566 0.021545 -1.252012 3 6 0 1.030654 1.248774 0.210392 4 1 0 1.222962 2.147380 -0.340188 5 1 0 0.681609 1.348373 1.197069 6 6 0 1.115169 -1.146108 0.327056 7 1 0 1.472832 -2.074274 -0.075346 8 1 0 0.924034 -1.147313 1.377430 9 6 0 -1.488577 -0.080000 0.235385 10 1 0 -2.029360 -0.151040 1.163462 11 6 0 -0.986102 -1.247566 -0.316650 12 1 0 -1.286006 -2.197992 0.078830 13 1 0 -0.609693 -1.259511 -1.294074 14 6 0 -1.148504 1.160291 -0.195001 15 1 0 -1.520188 2.027354 0.319322 16 1 0 -0.685350 1.346379 -1.113533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6596329 3.6181186 2.3051040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5711746866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998562 0.004848 -0.011165 0.052201 Ang= 6.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724407. 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) = -231.601520975 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0010 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 0.002009781 0.005217109 0.002098111 2 1 -0.001171609 0.000413282 0.000622855 3 6 0.000735280 0.005654085 0.001711350 4 1 0.004703979 -0.001923575 0.002881826 5 1 0.014172456 -0.012798839 0.002440037 6 6 -0.020525865 -0.009604302 -0.005664281 7 1 0.000648692 0.000334935 -0.000640117 8 1 0.000030271 -0.004491940 -0.002574961 9 6 -0.002834173 -0.006994803 0.000340793 10 1 0.000069656 0.000276187 -0.001501654 11 6 0.034315963 -0.005302456 -0.009171414 12 1 -0.001388217 -0.000067680 -0.001054143 13 1 -0.012882512 0.017575510 0.000733630 14 6 0.002181740 -0.006642773 0.006750752 15 1 0.000805658 0.000628409 0.000377491 16 1 -0.020871100 0.017726851 0.002649726 ------------------------------------------------------------------- Cartesian Forces: Max 0.034315963 RMS 0.008816830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018216850 RMS 0.004393970 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.25D-02 DEPred=-2.25D-02 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-01 DXNew= 8.4853D-01 2.8456D+00 Trust test= 9.99D-01 RLast= 9.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01537 0.01888 0.01968 0.02252 0.02267 Eigenvalues --- 0.02398 0.02718 0.02852 0.03579 0.04031 Eigenvalues --- 0.04795 0.06176 0.06982 0.07350 0.08845 Eigenvalues --- 0.09499 0.10707 0.11509 0.12044 0.13180 Eigenvalues --- 0.14394 0.14976 0.15590 0.15801 0.16946 Eigenvalues --- 0.17901 0.31473 0.33184 0.34412 0.36526 Eigenvalues --- 0.36532 0.36700 0.36944 0.36950 0.36958 Eigenvalues --- 0.38744 0.42528 0.45037 0.48398 0.52406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.17578574D-03 EMin= 1.53728625D-02 Quartic linear search produced a step of 0.33874. Iteration 1 RMS(Cart)= 0.04591665 RMS(Int)= 0.00453628 Iteration 2 RMS(Cart)= 0.00433081 RMS(Int)= 0.00192766 Iteration 3 RMS(Cart)= 0.00001950 RMS(Int)= 0.00192760 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00192760 Iteration 1 RMS(Cart)= 0.00019099 RMS(Int)= 0.00015144 Iteration 2 RMS(Cart)= 0.00007356 RMS(Int)= 0.00016792 Iteration 3 RMS(Cart)= 0.00003489 RMS(Int)= 0.00018775 Iteration 4 RMS(Cart)= 0.00001943 RMS(Int)= 0.00020170 Iteration 5 RMS(Cart)= 0.00001159 RMS(Int)= 0.00021078 Iteration 6 RMS(Cart)= 0.00000707 RMS(Int)= 0.00021654 Iteration 7 RMS(Cart)= 0.00000434 RMS(Int)= 0.00022015 Iteration 8 RMS(Cart)= 0.00000267 RMS(Int)= 0.00022239 Iteration 9 RMS(Cart)= 0.00000164 RMS(Int)= 0.00022378 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00022464 Iteration 11 RMS(Cart)= 0.00000062 RMS(Int)= 0.00022517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03286 0.00047 -0.00037 0.00190 0.00153 2.03439 R2 2.56807 0.00594 -0.00542 0.01153 0.00578 2.57386 R3 2.61955 0.01142 0.00324 0.02649 0.03004 2.64959 R4 2.02440 0.00123 0.00122 0.00434 0.00419 2.02859 R5 1.98672 0.00970 -0.00590 0.02948 0.02387 2.01059 R6 4.19200 -0.00012 0.00000 0.00000 -0.00002 4.19198 R7 4.09987 0.00777 0.06489 0.10313 0.16976 4.26963 R8 4.17511 0.00578 0.06506 0.12369 0.19027 4.36538 R9 4.35972 0.00543 0.07945 0.09558 0.17655 4.53627 R10 2.02769 0.00075 0.00060 0.00245 0.00304 2.03073 R11 2.01751 0.00441 -0.00134 0.01428 0.01293 2.03045 R12 4.15740 -0.01822 0.00000 0.00000 0.00000 4.15740 R13 4.47832 0.00216 0.11229 0.13004 0.24276 4.72109 R14 2.03426 -0.00017 0.00030 -0.00052 -0.00022 2.03404 R15 2.61878 0.00979 0.00229 0.02339 0.02605 2.64483 R16 2.56279 0.00995 -0.01560 0.02860 0.01279 2.57558 R17 2.02620 0.00118 0.00002 0.00406 0.00408 2.03028 R18 1.97942 0.01410 -0.00291 0.04318 0.04098 2.02040 R19 2.03045 -0.00008 0.00136 -0.00044 0.00092 2.03136 R20 1.97550 0.01314 -0.01073 0.03723 0.02650 2.00200 A1 2.07252 -0.00130 -0.00035 -0.01087 -0.01269 2.05984 A2 2.06050 -0.00154 -0.00375 -0.00481 -0.00953 2.05097 A3 2.12659 0.00279 -0.00298 0.01620 0.01109 2.13768 A4 2.09172 0.00292 -0.00757 0.01107 0.00013 2.09185 A5 2.11995 -0.00156 0.00541 -0.00691 -0.00507 2.11488 A6 1.64667 -0.00161 0.00645 -0.01788 -0.01141 1.63526 A7 2.05159 -0.00160 -0.00425 -0.01308 -0.01887 2.03272 A8 1.88162 0.00413 0.03549 0.04625 0.08092 1.96254 A9 1.25492 -0.00327 -0.03557 -0.04571 -0.08080 1.17413 A10 2.09816 -0.00148 -0.00529 -0.00839 -0.01810 2.08005 A11 2.06101 0.00304 -0.01671 0.02725 0.00290 2.06391 A12 1.50037 -0.00144 0.02494 -0.00754 0.01723 1.51760 A13 2.01270 -0.00113 -0.01034 -0.00928 -0.02516 1.98754 A14 1.51544 -0.00146 0.00290 -0.00762 -0.00427 1.51117 A15 2.14440 0.00147 0.06503 -0.00780 0.05670 2.20109 A16 2.06007 -0.00137 0.00135 -0.01504 -0.01473 2.04534 A17 2.04871 0.00118 -0.00224 0.00954 0.00621 2.05492 A18 2.15699 0.00022 -0.00477 0.01204 0.00553 2.16251 A19 2.09263 0.00068 -0.00920 0.00243 -0.01208 2.08055 A20 2.10787 -0.00243 0.00110 -0.01272 -0.01612 2.09175 A21 2.02037 0.00027 -0.01066 0.00018 -0.01593 2.00444 A22 1.18389 -0.01071 -0.05092 -0.06064 -0.10956 1.07433 A23 1.65288 -0.00282 0.02443 0.00489 0.02864 1.68152 A24 1.49050 -0.00180 -0.01645 -0.02228 -0.03709 1.45342 A25 1.73575 0.00462 0.02616 0.04612 0.07074 1.80650 A26 2.09366 0.00189 -0.00192 0.00583 0.00344 2.09710 A27 2.15644 -0.00182 0.00192 -0.00288 -0.00554 2.15090 A28 2.01551 0.00000 -0.00506 -0.00901 -0.01380 2.00171 A29 1.37580 -0.00565 -0.02861 -0.05378 -0.08139 1.29441 A30 1.71091 -0.00631 -0.02917 -0.05251 -0.08001 1.63090 D1 -0.11078 0.00165 -0.03221 -0.00888 -0.04094 -0.15171 D2 -3.03396 0.00316 0.02531 0.04092 0.06510 -2.96886 D3 1.26022 -0.00022 -0.02321 -0.00070 -0.02445 1.23577 D4 -3.01624 0.00208 0.02080 -0.01067 0.01007 -3.00616 D5 0.34376 0.00359 0.07832 0.03914 0.11612 0.45988 D6 -1.64524 0.00021 0.02981 -0.00249 0.02657 -1.61867 D7 0.23463 0.00116 0.04650 0.02079 0.06560 0.30022 D8 2.86421 0.00177 -0.06061 0.03876 -0.02052 2.84368 D9 -1.23070 0.00351 0.02678 0.03303 0.05837 -1.17234 D10 -3.14154 0.00076 -0.00602 0.02176 0.01440 -3.12714 D11 -0.51196 0.00137 -0.11312 0.03972 -0.07172 -0.58368 D12 1.67631 0.00311 -0.02573 0.03400 0.00717 1.68348 D13 -1.73174 0.00065 -0.03002 0.00711 -0.02370 -1.75544 D14 1.62343 0.00159 0.02633 0.05292 0.07670 1.70013 D15 0.13320 0.00082 0.00461 0.01464 0.01992 0.15312 D16 1.89455 -0.00135 0.00218 -0.03283 -0.03302 1.86153 D17 -0.28793 -0.00024 -0.01499 -0.03200 -0.04980 -0.33772 D18 1.91528 -0.00185 -0.00298 -0.02157 -0.02296 1.89231 D19 -2.27807 0.00008 -0.00618 -0.01703 -0.02322 -2.30128 D20 -0.26926 -0.00023 -0.01319 -0.02992 -0.04508 -0.31435 D21 -2.08826 -0.00170 0.00602 -0.02722 -0.02444 -2.11271 D22 2.08989 -0.00053 0.01526 -0.02044 -0.00489 2.08499 D23 0.02511 0.00146 0.01199 -0.00148 0.01289 0.03800 D24 0.19103 0.00099 0.04329 0.01461 0.05710 0.24813 D25 2.94507 -0.00334 -0.04413 -0.01545 -0.05906 2.88600 D26 3.12761 0.00131 -0.01203 0.05362 0.04100 -3.11457 D27 -0.40154 -0.00302 -0.09945 0.02357 -0.07516 -0.47670 D28 1.39585 -0.00314 -0.03268 -0.02468 -0.05650 1.33935 D29 -0.12945 0.00045 -0.02774 -0.00206 -0.03025 -0.15970 D30 -3.06151 0.00007 0.01594 0.03464 0.05007 -3.01144 D31 -1.54197 -0.00317 0.02222 -0.06078 -0.03805 -1.58002 D32 -3.06727 0.00042 0.02716 -0.03816 -0.01180 -3.07906 D33 0.28386 0.00003 0.07084 -0.00146 0.06852 0.35238 D34 1.75294 0.00404 0.04324 -0.03367 0.00888 1.76182 D35 -1.76097 -0.00001 -0.04068 -0.06191 -0.10164 -1.86261 D36 0.12522 0.00049 0.00332 0.01180 0.01483 0.14005 D37 -0.23956 0.00050 0.01376 0.03010 0.04244 -0.19712 D38 -1.65730 0.00126 -0.04482 -0.02630 -0.07107 -1.72837 D39 -2.02208 0.00127 -0.03437 -0.00800 -0.04345 -2.06553 D40 1.68528 0.00067 -0.00304 0.00731 0.00342 1.68870 D41 1.32050 0.00069 0.00741 0.02560 0.03103 1.35153 Item Value Threshold Converged? Maximum Force 0.013961 0.000450 NO RMS Force 0.003743 0.000300 NO Maximum Displacement 0.229240 0.001800 NO RMS Displacement 0.048621 0.001200 NO Predicted change in Energy=-6.371292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409535 0.466610 0.041290 2 1 0 0.316433 1.538888 0.018582 3 6 0 0.358115 -0.154610 1.252304 4 1 0 0.368915 0.429063 2.153181 5 1 0 0.598448 -1.186191 1.352753 6 6 0 0.239478 -0.224005 -1.167023 7 1 0 0.303715 0.317082 -2.093252 8 1 0 0.595285 -1.235959 -1.228909 9 6 0 -1.985762 -1.304028 0.067866 10 1 0 -2.001358 -2.375685 -0.031534 11 6 0 -1.935090 -0.553000 -1.112056 12 1 0 -2.144172 -1.034585 -2.049421 13 1 0 -2.152186 0.493564 -1.086416 14 6 0 -1.767911 -0.785195 1.309219 15 1 0 -1.765054 -1.428451 2.170457 16 1 0 -1.847821 0.248103 1.528922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076552 0.000000 3 C 1.362026 2.095649 0.000000 4 H 2.112615 2.406445 1.073485 0.000000 5 H 2.118342 3.047228 1.063959 1.817255 0.000000 6 C 1.402101 2.125882 2.423228 3.386297 2.721016 7 H 2.142388 2.439839 3.379083 4.248409 3.771160 8 H 2.132288 3.055122 2.716981 3.776516 2.582144 9 C 2.978811 3.658511 2.866673 3.591190 2.888418 10 H 3.727780 4.549565 3.485473 4.272913 3.176497 11 C 2.804831 3.274705 3.317786 4.115174 3.590965 12 H 3.625751 4.117520 4.235231 5.110746 4.372612 13 H 2.799082 2.899621 3.491612 4.105496 4.041919 14 C 2.813526 3.378105 2.218302 2.598600 2.400489 15 H 3.585171 4.215241 2.640743 2.829219 2.512663 16 H 2.712278 2.937899 2.259392 2.310058 2.841209 6 7 8 9 10 6 C 0.000000 7 H 1.074617 0.000000 8 H 1.074467 1.801121 0.000000 9 C 2.764614 3.541205 2.889301 0.000000 10 H 3.307628 4.100613 3.078186 1.076370 0.000000 11 C 2.200001 2.594616 2.623525 1.399581 2.119929 12 H 2.667855 2.796618 2.866777 2.140233 2.427099 13 H 2.498291 2.660134 3.249638 2.142755 3.060737 14 C 3.236714 4.133213 3.497138 1.362939 2.093269 15 H 4.075244 5.050337 4.142939 2.117801 2.408705 16 H 3.442066 4.213550 3.972007 2.136075 3.056608 11 12 13 14 15 11 C 0.000000 12 H 1.074380 0.000000 13 H 1.069151 1.806288 0.000000 14 C 2.438121 3.388838 2.742619 0.000000 15 H 3.401503 4.255142 3.801478 1.074950 0.000000 16 H 2.761185 3.812826 2.644406 1.059414 1.797011 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 1.448247 -0.176192 -0.281612 2 1 0 1.823539 -0.292317 -1.283927 3 6 0 1.246221 1.087905 0.183532 4 1 0 1.589606 1.928985 -0.388342 5 1 0 1.027807 1.269089 1.208947 6 6 0 0.887605 -1.303863 0.334768 7 1 0 1.092850 -2.278208 -0.069372 8 1 0 0.766434 -1.292504 1.402320 9 6 0 -1.461961 0.151301 0.263133 10 1 0 -1.945831 0.152234 1.224611 11 6 0 -1.201943 -1.093819 -0.320730 12 1 0 -1.682882 -1.969184 0.075154 13 1 0 -0.944635 -1.152380 -1.356802 14 6 0 -0.929209 1.324913 -0.180052 15 1 0 -1.124088 2.240217 0.348870 16 1 0 -0.536562 1.452599 -1.155697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5654341 3.6147180 2.2969292 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 227.2561777053 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996478 0.001800 -0.008523 0.083406 Ang= 9.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724367. 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) = -231.608342407 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.004526520 0.001227265 -0.005248781 2 1 -0.000726947 -0.000055322 -0.000316223 3 6 0.003819165 -0.002840204 -0.001674219 4 1 0.002416610 -0.001629566 0.001157356 5 1 0.006027222 -0.004347452 0.000961551 6 6 -0.016519158 -0.000610516 -0.000881483 7 1 0.000391600 0.000819054 0.000196889 8 1 -0.005756635 -0.001866986 0.000051539 9 6 -0.002187499 -0.001114656 -0.000494544 10 1 0.000474479 0.000123932 -0.000197772 11 6 0.030616934 0.001597340 0.004177910 12 1 0.001998432 -0.000023930 -0.000245306 13 1 -0.002472629 0.002107218 0.000660361 14 6 0.000931409 -0.000102983 0.003341755 15 1 0.000464205 -0.000112245 -0.000653670 16 1 -0.014950668 0.006829052 -0.000835364 ------------------------------------------------------------------- Cartesian Forces: Max 0.030616934 RMS 0.005978606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019372271 RMS 0.003128672 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.82D-03 DEPred=-6.37D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 1.4270D+00 1.6646D+00 Trust test= 1.07D+00 RLast= 5.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01524 0.01704 0.02078 0.02236 0.02268 Eigenvalues --- 0.02290 0.02739 0.02828 0.03808 0.04067 Eigenvalues --- 0.04771 0.06138 0.06849 0.07556 0.09245 Eigenvalues --- 0.09551 0.10815 0.11383 0.11909 0.13171 Eigenvalues --- 0.14054 0.14462 0.15441 0.15769 0.17344 Eigenvalues --- 0.17617 0.31079 0.33335 0.34327 0.36516 Eigenvalues --- 0.36526 0.36575 0.36926 0.36949 0.36958 Eigenvalues --- 0.37371 0.42469 0.45273 0.49272 0.52231 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.31328921D-03 EMin= 1.52411155D-02 Quartic linear search produced a step of 0.29403. Iteration 1 RMS(Cart)= 0.03676370 RMS(Int)= 0.00117809 Iteration 2 RMS(Cart)= 0.00113824 RMS(Int)= 0.00063128 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00063128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063128 Iteration 1 RMS(Cart)= 0.00012631 RMS(Int)= 0.00008957 Iteration 2 RMS(Cart)= 0.00004579 RMS(Int)= 0.00009921 Iteration 3 RMS(Cart)= 0.00002030 RMS(Int)= 0.00011011 Iteration 4 RMS(Cart)= 0.00001086 RMS(Int)= 0.00011750 Iteration 5 RMS(Cart)= 0.00000637 RMS(Int)= 0.00012223 Iteration 6 RMS(Cart)= 0.00000385 RMS(Int)= 0.00012520 Iteration 7 RMS(Cart)= 0.00000235 RMS(Int)= 0.00012705 Iteration 8 RMS(Cart)= 0.00000144 RMS(Int)= 0.00012820 Iteration 9 RMS(Cart)= 0.00000088 RMS(Int)= 0.00012891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03439 0.00001 0.00045 0.00082 0.00127 2.03566 R2 2.57386 0.00362 0.00170 0.00124 0.00317 2.57702 R3 2.64959 -0.00272 0.00883 -0.00882 -0.00019 2.64940 R4 2.02859 0.00032 0.00123 0.00130 0.00148 2.03007 R5 2.01059 0.00239 0.00702 0.00423 0.01160 2.02219 R6 4.19198 -0.00183 0.00000 0.00000 0.00000 4.19198 R7 4.26963 0.00644 0.04992 0.10954 0.16008 4.42971 R8 4.36538 0.00383 0.05595 0.07981 0.13714 4.50252 R9 4.53627 0.00244 0.05191 0.08194 0.13438 4.67065 R10 2.03073 0.00027 0.00090 0.00095 0.00185 2.03258 R11 2.03045 -0.00015 0.00380 -0.00143 0.00238 2.03283 R12 4.15740 -0.01937 0.00000 0.00000 0.00000 4.15740 R13 4.72109 -0.00564 0.07138 0.05427 0.12643 4.84751 R14 2.03404 -0.00011 -0.00006 -0.00026 -0.00032 2.03372 R15 2.64483 -0.00045 0.00766 -0.00662 0.00077 2.64560 R16 2.57558 -0.00154 0.00376 -0.00345 0.00049 2.57607 R17 2.03028 -0.00016 0.00120 -0.00010 0.00110 2.03138 R18 2.02040 0.00425 0.01205 0.00466 0.01622 2.03662 R19 2.03136 -0.00046 0.00027 -0.00179 -0.00152 2.02984 R20 2.00200 0.00316 0.00779 0.00489 0.01324 2.01525 A1 2.05984 0.00019 -0.00373 -0.00121 -0.00476 2.05508 A2 2.05097 -0.00135 -0.00280 -0.00483 -0.00756 2.04341 A3 2.13768 0.00126 0.00326 0.00534 0.00792 2.14560 A4 2.09185 0.00125 0.00004 -0.00981 -0.01134 2.08051 A5 2.11488 0.00027 -0.00149 0.01379 0.01060 2.12548 A6 1.63526 -0.00112 -0.00335 0.00083 -0.00281 1.63245 A7 2.03272 -0.00149 -0.00555 -0.01568 -0.02143 2.01129 A8 1.96254 0.00219 0.02379 0.03923 0.06212 2.02465 A9 1.17413 -0.00208 -0.02376 -0.03675 -0.06010 1.11402 A10 2.08005 -0.00127 -0.00532 -0.00541 -0.01049 2.06956 A11 2.06391 0.00328 0.00085 0.02169 0.02152 2.08544 A12 1.51760 -0.00303 0.00507 -0.01670 -0.01187 1.50573 A13 1.98754 0.00028 -0.00740 0.00775 0.00016 1.98769 A14 1.51117 0.00110 -0.00125 0.01382 0.01253 1.52370 A15 2.20109 -0.00262 0.01667 -0.04154 -0.02454 2.17655 A16 2.04534 0.00122 -0.00433 0.00166 -0.00308 2.04225 A17 2.05492 0.00110 0.00183 0.00712 0.00855 2.06347 A18 2.16251 -0.00249 0.00163 -0.02047 -0.02013 2.14239 A19 2.08055 -0.00070 -0.00355 -0.00060 -0.00463 2.07592 A20 2.09175 -0.00166 -0.00474 -0.01193 -0.01868 2.07306 A21 2.00444 0.00090 -0.00468 0.00498 -0.00023 2.00422 A22 1.07433 -0.00696 -0.03221 -0.02420 -0.05602 1.01832 A23 1.68152 -0.00452 0.00842 -0.03178 -0.02343 1.65809 A24 1.45342 -0.00060 -0.01090 -0.00688 -0.01703 1.43638 A25 1.80650 0.00415 0.02080 0.05135 0.07137 1.87787 A26 2.09710 0.00072 0.00101 -0.00226 -0.00182 2.09528 A27 2.15090 -0.00093 -0.00163 -0.00234 -0.00457 2.14634 A28 2.00171 0.00061 -0.00406 0.00139 -0.00282 1.99889 A29 1.29441 -0.00417 -0.02393 -0.05009 -0.07295 1.22147 A30 1.63090 -0.00504 -0.02353 -0.06406 -0.08605 1.54485 D1 -0.15171 0.00127 -0.01204 -0.02881 -0.04064 -0.19235 D2 -2.96886 0.00141 0.01914 0.01626 0.03516 -2.93370 D3 1.23577 -0.00060 -0.00719 -0.03861 -0.04544 1.19033 D4 -3.00616 0.00109 0.00296 -0.02512 -0.02202 -3.02818 D5 0.45988 0.00123 0.03414 0.01995 0.05379 0.51366 D6 -1.61867 -0.00078 0.00781 -0.03492 -0.02682 -1.64549 D7 0.30022 -0.00042 0.01929 -0.01082 0.00839 0.30861 D8 2.84368 0.00377 -0.00603 0.03458 0.02882 2.87250 D9 -1.17234 -0.00011 0.01716 -0.01785 -0.00052 -1.17286 D10 -3.12714 -0.00001 0.00423 -0.01393 -0.00971 -3.13685 D11 -0.58368 0.00418 -0.02109 0.03146 0.01073 -0.57295 D12 1.68348 0.00030 0.00211 -0.02097 -0.01861 1.66487 D13 -1.75544 -0.00045 -0.00697 -0.04709 -0.05517 -1.81061 D14 1.70013 -0.00079 0.02255 -0.00428 0.01634 1.71647 D15 0.15312 -0.00005 0.00586 -0.00616 -0.00002 0.15310 D16 1.86153 0.00089 -0.00971 0.04013 0.03011 1.89164 D17 -0.33772 0.00037 -0.01464 0.00894 -0.00665 -0.34438 D18 1.89231 -0.00132 -0.00675 0.00828 0.00157 1.89388 D19 -2.30128 -0.00031 -0.00683 0.00787 0.00110 -2.30019 D20 -0.31435 0.00010 -0.01326 0.00669 -0.00724 -0.32158 D21 -2.11271 -0.00073 -0.00719 0.04278 0.03619 -2.07651 D22 2.08499 0.00035 -0.00144 0.04789 0.04686 2.13185 D23 0.03800 -0.00007 0.00379 0.03992 0.04452 0.08252 D24 0.24813 0.00073 0.01679 0.00292 0.01940 0.26753 D25 2.88600 -0.00221 -0.01737 -0.01227 -0.02930 2.85670 D26 -3.11457 0.00001 0.01206 -0.05847 -0.04630 3.12231 D27 -0.47670 -0.00293 -0.02210 -0.07366 -0.09500 -0.57170 D28 1.33935 -0.00243 -0.01661 -0.04423 -0.06021 1.27914 D29 -0.15970 0.00081 -0.00889 -0.01785 -0.02698 -0.18668 D30 -3.01144 -0.00094 0.01472 -0.00447 0.00996 -3.00148 D31 -1.58002 -0.00172 -0.01119 0.01813 0.00766 -1.57235 D32 -3.07906 0.00152 -0.00347 0.04451 0.04089 -3.03818 D33 0.35238 -0.00023 0.02015 0.05789 0.07783 0.43021 D34 1.76182 0.00776 0.00261 0.08262 0.08466 1.84648 D35 -1.86261 0.00453 -0.02989 0.06679 0.03695 -1.82566 D36 0.14005 -0.00004 0.00436 -0.00639 -0.00179 0.13826 D37 -0.19712 -0.00042 0.01248 -0.00836 0.00320 -0.19392 D38 -1.72837 0.00301 -0.02090 -0.00369 -0.02438 -1.75275 D39 -2.06553 0.00263 -0.01278 -0.00566 -0.01939 -2.08493 D40 1.68870 0.00130 0.00100 0.00954 0.01053 1.69923 D41 1.35153 0.00093 0.00912 0.00757 0.01552 1.36705 Item Value Threshold Converged? Maximum Force 0.006363 0.000450 NO RMS Force 0.001924 0.000300 NO Maximum Displacement 0.150820 0.001800 NO RMS Displacement 0.036747 0.001200 NO Predicted change in Energy=-2.734193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412932 0.447313 0.032866 2 1 0 0.300596 1.518637 0.025350 3 6 0 0.350372 -0.189196 1.237287 4 1 0 0.372913 0.393187 2.139713 5 1 0 0.636529 -1.214306 1.348535 6 6 0 0.256951 -0.219356 -1.190582 7 1 0 0.323830 0.351478 -2.099748 8 1 0 0.598687 -1.234728 -1.287635 9 6 0 -2.001064 -1.298714 0.087353 10 1 0 -1.970280 -2.370040 -0.010218 11 6 0 -1.915843 -0.550059 -1.092574 12 1 0 -2.074610 -1.043470 -2.034319 13 1 0 -2.205969 0.487658 -1.070707 14 6 0 -1.792304 -0.757353 1.320908 15 1 0 -1.774539 -1.388987 2.189533 16 1 0 -1.927632 0.279537 1.530201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077224 0.000000 3 C 1.363703 2.094746 0.000000 4 H 2.107922 2.396331 1.074268 0.000000 5 H 2.131186 3.054938 1.070099 1.810936 0.000000 6 C 1.402000 2.121560 2.429853 3.388145 2.753384 7 H 2.136625 2.424632 3.380655 4.239950 3.800015 8 H 2.146506 3.064932 2.744089 3.801025 2.636520 9 C 2.979758 3.638537 2.842997 3.565176 2.924826 10 H 3.690398 4.503327 3.420201 4.212859 3.158700 11 C 2.772104 3.231387 3.270200 4.071339 3.593723 12 H 3.561398 4.055643 4.160977 5.047464 4.338567 13 H 2.842208 2.923547 3.509964 4.119024 4.102342 14 C 2.823710 3.352437 2.218300 2.585024 2.471599 15 H 3.578860 4.176620 2.619450 2.791089 2.559501 16 H 2.783595 2.960565 2.344102 2.382630 2.973128 6 7 8 9 10 6 C 0.000000 7 H 1.075595 0.000000 8 H 1.075725 1.803087 0.000000 9 C 2.810119 3.593281 2.941665 0.000000 10 H 3.313498 4.127437 3.085502 1.076201 0.000000 11 C 2.200001 2.615970 2.613366 1.399991 2.118205 12 H 2.612898 2.775369 2.782200 2.138235 2.422325 13 H 2.565193 2.734474 3.298449 2.138741 3.057225 14 C 3.285799 4.172339 3.570605 1.363199 2.098650 15 H 4.113413 5.082351 4.212682 2.116276 2.416543 16 H 3.524764 4.272094 4.076210 2.139645 3.065121 11 12 13 14 15 11 C 0.000000 12 H 1.074962 0.000000 13 H 1.077733 1.813879 0.000000 14 C 2.425516 3.379217 2.727818 0.000000 15 H 3.390574 4.248570 3.786435 1.074144 0.000000 16 H 2.750877 3.804965 2.624026 1.066423 1.800591 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 1.449920 0.019936 -0.289938 2 1 0 1.800552 -0.022838 -1.307602 3 6 0 1.067220 1.233993 0.199237 4 1 0 1.290231 2.120455 -0.365123 5 1 0 0.888507 1.390300 1.242665 6 6 0 1.085868 -1.193208 0.311186 7 1 0 1.430668 -2.110736 -0.131715 8 1 0 0.971531 -1.241345 1.379733 9 6 0 -1.474917 -0.036506 0.276717 10 1 0 -1.894367 -0.103846 1.265522 11 6 0 -1.025556 -1.227591 -0.305833 12 1 0 -1.332491 -2.164428 0.122738 13 1 0 -0.851475 -1.251696 -1.369140 14 6 0 -1.116427 1.193415 -0.189214 15 1 0 -1.408308 2.077575 0.346373 16 1 0 -0.811494 1.366331 -1.196375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5469023 3.6141937 2.2980150 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9873480201 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997602 -0.003265 -0.005395 -0.068929 Ang= -7.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724424. 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) = -231.611339976 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.004692480 -0.000827399 -0.006388284 2 1 0.000098469 -0.000489925 -0.000350082 3 6 0.004119568 -0.003297171 0.003631887 4 1 0.001527984 -0.001237957 0.000998571 5 1 0.001203858 -0.001363117 -0.001665397 6 6 -0.018900000 0.001569508 0.003880508 7 1 -0.001138337 -0.000178310 0.000201444 8 1 -0.005116209 -0.000533140 0.001736550 9 6 0.005643750 -0.000041139 -0.006330391 10 1 -0.000100873 -0.000051609 0.000987832 11 6 0.020637598 0.003056453 0.000442029 12 1 -0.000545301 0.000754637 0.000071142 13 1 0.003697601 -0.002273098 -0.001006335 14 6 0.003706200 0.002642434 0.005922337 15 1 -0.000554683 -0.000211262 0.000262627 16 1 -0.009587145 0.002481095 -0.002394439 ------------------------------------------------------------------- Cartesian Forces: Max 0.020637598 RMS 0.005021918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017675434 RMS 0.002639006 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.00D-03 DEPred=-2.73D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 2.4000D+00 1.2237D+00 Trust test= 1.10D+00 RLast= 4.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01386 0.01665 0.02156 0.02290 0.02296 Eigenvalues --- 0.02444 0.02728 0.02846 0.03850 0.04050 Eigenvalues --- 0.05143 0.05775 0.06191 0.07583 0.08413 Eigenvalues --- 0.09651 0.10894 0.11418 0.11898 0.13177 Eigenvalues --- 0.13907 0.14235 0.15413 0.15633 0.17457 Eigenvalues --- 0.18643 0.30680 0.33293 0.34264 0.36487 Eigenvalues --- 0.36527 0.36538 0.36933 0.36955 0.36971 Eigenvalues --- 0.37549 0.42668 0.45371 0.49184 0.52272 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.35818468D-03 EMin= 1.38618455D-02 Quartic linear search produced a step of 0.25899. Iteration 1 RMS(Cart)= 0.02546516 RMS(Int)= 0.00062502 Iteration 2 RMS(Cart)= 0.00056604 RMS(Int)= 0.00032718 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00032718 Iteration 1 RMS(Cart)= 0.00003947 RMS(Int)= 0.00004253 Iteration 2 RMS(Cart)= 0.00001850 RMS(Int)= 0.00004727 Iteration 3 RMS(Cart)= 0.00001021 RMS(Int)= 0.00005362 Iteration 4 RMS(Cart)= 0.00000604 RMS(Int)= 0.00005831 Iteration 5 RMS(Cart)= 0.00000365 RMS(Int)= 0.00006140 Iteration 6 RMS(Cart)= 0.00000223 RMS(Int)= 0.00006336 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.00006459 Iteration 8 RMS(Cart)= 0.00000083 RMS(Int)= 0.00006535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03566 -0.00050 0.00033 -0.00157 -0.00124 2.03442 R2 2.57702 0.00305 0.00082 0.01091 0.01195 2.58897 R3 2.64940 -0.00430 -0.00005 -0.01229 -0.01239 2.63701 R4 2.03007 0.00018 0.00038 0.00196 0.00185 2.03192 R5 2.02219 -0.00028 0.00301 0.00353 0.00644 2.02863 R6 4.19198 -0.00331 0.00000 0.00000 0.00000 4.19198 R7 4.42971 0.00333 0.04146 0.09387 0.13538 4.56509 R8 4.50252 0.00329 0.03552 0.11225 0.14850 4.65102 R9 4.67065 -0.00040 0.03480 0.05102 0.08619 4.75683 R10 2.03258 -0.00034 0.00048 -0.00063 -0.00015 2.03243 R11 2.03283 -0.00128 0.00062 -0.00374 -0.00312 2.02970 R12 4.15740 -0.01768 0.00000 0.00000 0.00000 4.15740 R13 4.84751 -0.00796 0.03274 0.00473 0.03770 4.88521 R14 2.03372 -0.00004 -0.00008 -0.00021 -0.00029 2.03343 R15 2.64560 -0.00152 0.00020 -0.00373 -0.00375 2.64185 R16 2.57607 0.00270 0.00013 0.00691 0.00705 2.58313 R17 2.03138 -0.00033 0.00029 -0.00094 -0.00066 2.03073 R18 2.03662 0.00005 0.00420 0.00206 0.00594 2.04256 R19 2.02984 0.00033 -0.00039 0.00092 0.00052 2.03036 R20 2.01525 0.00043 0.00343 0.00268 0.00659 2.02183 A1 2.05508 0.00125 -0.00123 0.00679 0.00575 2.06083 A2 2.04341 -0.00078 -0.00196 -0.00255 -0.00449 2.03892 A3 2.14560 -0.00035 0.00205 -0.00061 0.00115 2.14675 A4 2.08051 0.00186 -0.00294 0.00824 0.00485 2.08535 A5 2.12548 -0.00105 0.00275 -0.00593 -0.00342 2.12206 A6 1.63245 -0.00179 -0.00073 -0.02499 -0.02556 1.60689 A7 2.01129 -0.00049 -0.00555 -0.00540 -0.01105 2.00024 A8 2.02465 0.00156 0.01609 0.02420 0.03969 2.06435 A9 1.11402 -0.00146 -0.01557 -0.02273 -0.03835 1.07567 A10 2.06956 0.00014 -0.00272 0.01393 0.01102 2.08058 A11 2.08544 0.00030 0.00557 0.00194 0.00648 2.09191 A12 1.50573 0.00196 -0.00307 0.00286 -0.00045 1.50528 A13 1.98769 0.00103 0.00004 0.01419 0.01354 2.00124 A14 1.52370 -0.00206 0.00325 -0.00461 -0.00156 1.52214 A15 2.17655 -0.00266 -0.00636 -0.04823 -0.05422 2.12233 A16 2.04225 0.00101 -0.00080 0.00988 0.00911 2.05137 A17 2.06347 -0.00148 0.00222 -0.00271 -0.00046 2.06302 A18 2.14239 0.00074 -0.00521 0.00145 -0.00453 2.13786 A19 2.07592 0.00017 -0.00120 0.00373 0.00281 2.07873 A20 2.07306 0.00017 -0.00484 0.00714 0.00151 2.07457 A21 2.00422 -0.00104 -0.00006 -0.00425 -0.00411 2.00010 A22 1.01832 -0.00516 -0.01451 -0.00200 -0.01657 1.00174 A23 1.65809 -0.00351 -0.00607 -0.02323 -0.02917 1.62892 A24 1.43638 -0.00033 -0.00441 -0.00162 -0.00603 1.43036 A25 1.87787 0.00332 0.01848 0.04784 0.06623 1.94410 A26 2.09528 0.00045 -0.00047 0.00216 0.00136 2.09664 A27 2.14634 -0.00062 -0.00118 -0.01238 -0.01343 2.13291 A28 1.99889 0.00044 -0.00073 0.00394 0.00282 2.00171 A29 1.22147 -0.00317 -0.01889 -0.04201 -0.06049 1.16098 A30 1.54485 -0.00364 -0.02229 -0.05484 -0.07603 1.46882 D1 -0.19235 0.00193 -0.01052 0.00657 -0.00370 -0.19605 D2 -2.93370 0.00108 0.00911 0.01668 0.02576 -2.90794 D3 1.19033 0.00101 -0.01177 0.00841 -0.00302 1.18731 D4 -3.02818 0.00159 -0.00570 -0.00689 -0.01233 -3.04051 D5 0.51366 0.00074 0.01393 0.00322 0.01713 0.53079 D6 -1.64549 0.00066 -0.00694 -0.00506 -0.01165 -1.65715 D7 0.30861 -0.00012 0.00217 -0.00298 -0.00087 0.30774 D8 2.87250 0.00295 0.00746 0.05779 0.06562 2.93812 D9 -1.17286 0.00117 -0.00013 0.00231 0.00245 -1.17040 D10 -3.13685 0.00055 -0.00251 0.01192 0.00932 -3.12752 D11 -0.57295 0.00362 0.00278 0.07269 0.07581 -0.49715 D12 1.66487 0.00184 -0.00482 0.01721 0.01264 1.67752 D13 -1.81061 0.00158 -0.01429 0.00609 -0.00840 -1.81901 D14 1.71647 0.00025 0.00423 0.01289 0.01641 1.73288 D15 0.15310 -0.00041 -0.00001 -0.01279 -0.01275 0.14036 D16 1.89164 -0.00084 0.00780 0.01211 0.01973 1.91137 D17 -0.34438 0.00090 -0.00172 0.02480 0.02312 -0.32126 D18 1.89388 -0.00055 0.00041 0.01209 0.01224 1.90612 D19 -2.30019 0.00027 0.00028 0.01669 0.01701 -2.28317 D20 -0.32158 0.00060 -0.00187 0.01987 0.01820 -0.30338 D21 -2.07651 -0.00123 0.00937 -0.00608 0.00350 -2.07301 D22 2.13185 -0.00140 0.01214 -0.02031 -0.00778 2.12407 D23 0.08252 -0.00032 0.01153 -0.01985 -0.00786 0.07467 D24 0.26753 -0.00002 0.00502 0.00873 0.01369 0.28121 D25 2.85670 -0.00171 -0.00759 0.02030 0.01281 2.86951 D26 3.12231 0.00083 -0.01199 0.04279 0.03078 -3.13010 D27 -0.57170 -0.00087 -0.02460 0.05437 0.02990 -0.54180 D28 1.27914 -0.00168 -0.01559 -0.01273 -0.02828 1.25086 D29 -0.18668 0.00070 -0.00699 0.00238 -0.00455 -0.19123 D30 -3.00148 -0.00039 0.00258 0.02492 0.02742 -2.97406 D31 -1.57235 -0.00292 0.00198 -0.04915 -0.04695 -1.61931 D32 -3.03818 -0.00055 0.01059 -0.03404 -0.02322 -3.06140 D33 0.43021 -0.00164 0.02016 -0.01150 0.00875 0.43896 D34 1.84648 0.00133 0.02192 -0.03390 -0.01234 1.83414 D35 -1.82566 0.00005 0.00957 -0.02052 -0.01115 -1.83681 D36 0.13826 -0.00031 -0.00046 -0.01043 -0.01055 0.12771 D37 -0.19392 -0.00057 0.00083 -0.01144 -0.01110 -0.20502 D38 -1.75275 0.00201 -0.00631 -0.01087 -0.01653 -1.76928 D39 -2.08493 0.00175 -0.00502 -0.01188 -0.01708 -2.10201 D40 1.69923 0.00096 0.00273 0.01064 0.01388 1.71311 D41 1.36705 0.00070 0.00402 0.00963 0.01333 1.38038 Item Value Threshold Converged? Maximum Force 0.004917 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.117750 0.001800 NO RMS Displacement 0.025555 0.001200 NO Predicted change in Energy=-1.395474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408632 0.440231 0.034689 2 1 0 0.290838 1.510319 0.028855 3 6 0 0.357291 -0.207560 1.240797 4 1 0 0.385563 0.364886 2.150557 5 1 0 0.673704 -1.228086 1.344828 6 6 0 0.259416 -0.216316 -1.187583 7 1 0 0.323463 0.350760 -2.099205 8 1 0 0.547586 -1.246902 -1.279664 9 6 0 -1.973190 -1.295293 0.082286 10 1 0 -1.911188 -2.365873 -0.006543 11 6 0 -1.914012 -0.544562 -1.095559 12 1 0 -2.072719 -1.036710 -2.037576 13 1 0 -2.224486 0.490467 -1.070761 14 6 0 -1.795228 -0.738212 1.317799 15 1 0 -1.775157 -1.361599 2.192650 16 1 0 -1.989942 0.296050 1.510393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076567 0.000000 3 C 1.370024 2.103408 0.000000 4 H 2.117335 2.413009 1.075248 0.000000 5 H 2.137758 3.062227 1.073505 1.808254 0.000000 6 C 1.395445 2.112339 2.430367 3.390706 2.758336 7 H 2.137466 2.423691 3.386514 4.250239 3.804837 8 H 2.143187 3.062746 2.732977 3.793485 2.627587 9 C 2.947437 3.605570 2.820718 3.549318 2.933356 10 H 3.641083 4.458143 3.370485 4.169555 3.130883 11 C 2.764408 3.216863 3.275813 4.080737 3.622012 12 H 3.554257 4.042759 4.164153 5.054511 4.361207 13 H 2.856196 2.928500 3.534985 4.147894 4.145842 14 C 2.809287 3.327001 2.218301 2.581891 2.517207 15 H 3.559821 4.147078 2.604835 2.766086 2.594908 16 H 2.819866 2.978483 2.415742 2.461214 3.073339 6 7 8 9 10 6 C 0.000000 7 H 1.075515 0.000000 8 H 1.074071 1.809532 0.000000 9 C 2.785909 3.569735 2.865582 0.000000 10 H 3.275206 4.093042 2.986386 1.076047 0.000000 11 C 2.200001 2.610594 2.566446 1.398005 2.122060 12 H 2.614267 2.769578 2.735802 2.137893 2.432666 13 H 2.585143 2.751229 3.278182 2.140469 3.064212 14 C 3.281901 4.165408 3.534735 1.366932 2.101573 15 H 4.108179 5.075076 4.179145 2.120672 2.421471 16 H 3.549817 4.287660 4.074821 2.138257 3.064821 11 12 13 14 15 11 C 0.000000 12 H 1.074613 0.000000 13 H 1.080876 1.813845 0.000000 14 C 2.424027 3.380036 2.720135 0.000000 15 H 3.391040 4.253106 3.779140 1.074420 0.000000 16 H 2.739229 3.790934 2.599070 1.069908 1.805383 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 1.437028 -0.008996 -0.299349 2 1 0 1.771927 -0.060321 -1.321213 3 6 0 1.089624 1.216709 0.204561 4 1 0 1.326812 2.104780 -0.353318 5 1 0 0.953303 1.373549 1.257761 6 6 0 1.063590 -1.211564 0.302017 7 1 0 1.381137 -2.139702 -0.138954 8 1 0 0.902788 -1.251435 1.363234 9 6 0 -1.449276 -0.008744 0.297837 10 1 0 -1.832568 -0.054518 1.302261 11 6 0 -1.052998 -1.209712 -0.298031 12 1 0 -1.374872 -2.139118 0.134862 13 1 0 -0.908819 -1.238218 -1.368869 14 6 0 -1.091115 1.212108 -0.201904 15 1 0 -1.354338 2.109603 0.326864 16 1 0 -0.846482 1.356571 -1.233403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5309671 3.6460256 2.3146368 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 227.1939691908 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.001158 -0.003649 0.009864 Ang= 1.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. 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) = -231.613125013 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001304262 -0.000758772 -0.004004967 2 1 0.000422914 -0.000084777 0.000686219 3 6 -0.000407867 -0.002112099 0.002593512 4 1 0.001439967 -0.000524288 -0.000236795 5 1 -0.001397539 0.000157321 -0.002527218 6 6 -0.019834252 0.000864782 0.003474840 7 1 -0.000598251 -0.000494300 0.000547690 8 1 -0.001584867 -0.000037403 0.000861330 9 6 0.000586266 0.001679616 -0.006498796 10 1 0.000196121 0.000066127 0.000266505 11 6 0.015721978 0.002139169 0.003254017 12 1 0.000575073 0.000276042 -0.000269619 13 1 0.005081151 -0.004066005 -0.000575770 14 6 0.007709798 0.002363062 0.004777293 15 1 -0.000946780 -0.000070993 -0.000022753 16 1 -0.005659452 0.000602520 -0.002325485 ------------------------------------------------------------------- Cartesian Forces: Max 0.019834252 RMS 0.004399439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013536683 RMS 0.002035518 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.79D-03 DEPred=-1.40D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.4000D+00 9.2062D-01 Trust test= 1.28D+00 RLast= 3.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01059 0.01736 0.02214 0.02289 0.02310 Eigenvalues --- 0.02500 0.02681 0.02808 0.03468 0.04232 Eigenvalues --- 0.04750 0.05422 0.06214 0.07655 0.08396 Eigenvalues --- 0.09846 0.10830 0.11550 0.11880 0.13177 Eigenvalues --- 0.13866 0.14299 0.15596 0.15781 0.17524 Eigenvalues --- 0.18624 0.30354 0.32830 0.34273 0.36524 Eigenvalues --- 0.36536 0.36597 0.36934 0.36961 0.36986 Eigenvalues --- 0.37562 0.42581 0.43841 0.49598 0.52846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.15757292D-03 EMin= 1.05920999D-02 Quartic linear search produced a step of 0.54442. Iteration 1 RMS(Cart)= 0.02740963 RMS(Int)= 0.00066878 Iteration 2 RMS(Cart)= 0.00061814 RMS(Int)= 0.00040743 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00040743 Iteration 1 RMS(Cart)= 0.00005967 RMS(Int)= 0.00008871 Iteration 2 RMS(Cart)= 0.00003564 RMS(Int)= 0.00009871 Iteration 3 RMS(Cart)= 0.00002156 RMS(Int)= 0.00011275 Iteration 4 RMS(Cart)= 0.00001309 RMS(Int)= 0.00012326 Iteration 5 RMS(Cart)= 0.00000796 RMS(Int)= 0.00013020 Iteration 6 RMS(Cart)= 0.00000484 RMS(Int)= 0.00013460 Iteration 7 RMS(Cart)= 0.00000295 RMS(Int)= 0.00013733 Iteration 8 RMS(Cart)= 0.00000179 RMS(Int)= 0.00013901 Iteration 9 RMS(Cart)= 0.00000109 RMS(Int)= 0.00014003 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00014066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03442 -0.00013 -0.00068 -0.00028 -0.00095 2.03346 R2 2.58897 -0.00017 0.00650 0.00189 0.00857 2.59754 R3 2.63701 -0.00326 -0.00674 -0.00914 -0.01572 2.62129 R4 2.03192 -0.00037 0.00101 -0.00164 -0.00076 2.03116 R5 2.02863 -0.00098 0.00350 0.00004 0.00323 2.03186 R6 4.19198 -0.00316 0.00000 0.00000 0.00000 4.19198 R7 4.56509 0.00122 0.07370 0.02897 0.10302 4.66811 R8 4.65102 0.00199 0.08085 0.07985 0.16129 4.81231 R9 4.75683 -0.00195 0.04692 -0.01025 0.03763 4.79446 R10 2.03243 -0.00076 -0.00008 -0.00286 -0.00294 2.02949 R11 2.02970 -0.00046 -0.00170 -0.00054 -0.00224 2.02746 R12 4.15740 -0.01354 0.00000 0.00000 0.00000 4.15740 R13 4.88521 -0.00800 0.02052 -0.06511 -0.04449 4.84072 R14 2.03343 -0.00008 -0.00016 -0.00038 -0.00054 2.03289 R15 2.64185 -0.00439 -0.00204 -0.01373 -0.01594 2.62590 R16 2.58313 0.00213 0.00384 0.00934 0.01301 2.59613 R17 2.03073 0.00002 -0.00036 0.00041 0.00005 2.03077 R18 2.04256 -0.00158 0.00323 -0.00745 -0.00442 2.03814 R19 2.03036 0.00000 0.00028 -0.00028 0.00000 2.03036 R20 2.02183 -0.00029 0.00359 0.00266 0.00664 2.02847 A1 2.06083 0.00018 0.00313 -0.00149 0.00170 2.06253 A2 2.03892 0.00100 -0.00244 0.01425 0.01168 2.05060 A3 2.14675 -0.00118 0.00062 -0.01009 -0.00957 2.13718 A4 2.08535 0.00055 0.00264 0.00127 0.00381 2.08916 A5 2.12206 -0.00073 -0.00186 -0.01207 -0.01332 2.10874 A6 1.60689 -0.00105 -0.01391 -0.01418 -0.02792 1.57897 A7 2.00024 0.00025 -0.00601 0.00774 0.00111 2.00135 A8 2.06435 0.00076 0.02161 -0.00030 0.01992 2.08427 A9 1.07567 -0.00072 -0.02088 0.00458 -0.01672 1.05896 A10 2.08058 -0.00009 0.00600 0.00762 0.01314 2.09371 A11 2.09191 -0.00014 0.00353 -0.00473 -0.00208 2.08983 A12 1.50528 0.00185 -0.00025 0.01521 0.01471 1.51999 A13 2.00124 0.00046 0.00737 0.00497 0.01139 2.01263 A14 1.52214 -0.00131 -0.00085 -0.00237 -0.00353 1.51861 A15 2.12233 -0.00112 -0.02952 -0.02669 -0.05605 2.06628 A16 2.05137 0.00028 0.00496 0.00160 0.00675 2.05812 A17 2.06302 -0.00076 -0.00025 -0.00045 -0.00045 2.06257 A18 2.13786 0.00046 -0.00246 -0.00454 -0.00763 2.13023 A19 2.07873 0.00013 0.00153 0.01158 0.01307 2.09180 A20 2.07457 -0.00001 0.00082 0.00314 0.00353 2.07810 A21 2.00010 -0.00055 -0.00224 0.00465 0.00216 2.00227 A22 1.00174 -0.00320 -0.00902 0.02879 0.01971 1.02146 A23 1.62892 -0.00250 -0.01588 -0.01909 -0.03470 1.59421 A24 1.43036 0.00009 -0.00328 0.01536 0.01187 1.44223 A25 1.94410 0.00231 0.03606 0.02279 0.05827 2.00237 A26 2.09664 0.00001 0.00074 0.00093 0.00144 2.09808 A27 2.13291 -0.00015 -0.00731 -0.01187 -0.01873 2.11417 A28 2.00171 0.00024 0.00153 0.00572 0.00636 2.00807 A29 1.16098 -0.00210 -0.03293 -0.01293 -0.04580 1.11517 A30 1.46882 -0.00231 -0.04139 -0.02803 -0.06851 1.40031 D1 -0.19605 0.00086 -0.00202 -0.01103 -0.01257 -0.20863 D2 -2.90794 0.00060 0.01402 -0.00467 0.00910 -2.89884 D3 1.18731 0.00080 -0.00165 0.01257 0.01132 1.19864 D4 -3.04051 0.00067 -0.00671 -0.02401 -0.03004 -3.07055 D5 0.53079 0.00041 0.00932 -0.01765 -0.00836 0.52243 D6 -1.65715 0.00061 -0.00635 -0.00042 -0.00614 -1.66329 D7 0.30774 0.00021 -0.00047 -0.01417 -0.01463 0.29312 D8 2.93812 0.00084 0.03572 0.00432 0.04036 2.97848 D9 -1.17040 0.00066 0.00134 -0.01917 -0.01756 -1.18796 D10 -3.12752 0.00027 0.00507 -0.00377 0.00118 -3.12635 D11 -0.49715 0.00090 0.04127 0.01472 0.05616 -0.44098 D12 1.67752 0.00072 0.00688 -0.00877 -0.00176 1.67576 D13 -1.81901 0.00096 -0.00457 0.00426 0.00050 -1.81851 D14 1.73288 0.00063 0.00893 0.01153 0.02031 1.75318 D15 0.14036 -0.00048 -0.00694 -0.02647 -0.03328 0.10708 D16 1.91137 -0.00025 0.01074 0.03579 0.04625 1.95762 D17 -0.32126 0.00104 0.01259 0.06081 0.07348 -0.24778 D18 1.90612 0.00012 0.00666 0.03891 0.04551 1.95162 D19 -2.28317 0.00045 0.00926 0.04211 0.05120 -2.23197 D20 -0.30338 0.00078 0.00991 0.05422 0.06528 -0.23810 D21 -2.07301 -0.00121 0.00191 0.01364 0.01546 -2.05755 D22 2.12407 -0.00108 -0.00424 0.00714 0.00326 2.12732 D23 0.07467 -0.00047 -0.00428 0.00980 0.00557 0.08024 D24 0.28121 -0.00025 0.00745 -0.01757 -0.01012 0.27109 D25 2.86951 -0.00127 0.00697 0.02166 0.02888 2.89839 D26 -3.13010 -0.00049 0.01675 -0.03206 -0.01568 3.13741 D27 -0.54180 -0.00151 0.01628 0.00717 0.02333 -0.51848 D28 1.25086 -0.00137 -0.01540 -0.00845 -0.02378 1.22708 D29 -0.19123 -0.00003 -0.00248 -0.01516 -0.01731 -0.20854 D30 -2.97406 -0.00040 0.01493 0.00104 0.01577 -2.95828 D31 -1.61931 -0.00129 -0.02556 0.00584 -0.01927 -1.63857 D32 -3.06140 0.00005 -0.01264 -0.00088 -0.01279 -3.07419 D33 0.43896 -0.00032 0.00476 0.01533 0.02029 0.45925 D34 1.83414 0.00131 -0.00672 -0.00227 -0.00938 1.82476 D35 -1.83681 0.00054 -0.00607 0.03742 0.03103 -1.80578 D36 0.12771 -0.00035 -0.00574 -0.02202 -0.02787 0.09984 D37 -0.20502 -0.00039 -0.00604 -0.02992 -0.03625 -0.24126 D38 -1.76928 0.00124 -0.00900 -0.00722 -0.01507 -1.78435 D39 -2.10201 0.00120 -0.00930 -0.01513 -0.02345 -2.12545 D40 1.71311 0.00093 0.00756 0.00885 0.01702 1.73013 D41 1.38038 0.00089 0.00726 0.00094 0.00864 1.38902 Item Value Threshold Converged? Maximum Force 0.004750 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.090914 0.001800 NO RMS Displacement 0.027603 0.001200 NO Predicted change in Energy=-8.883579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405831 0.447100 0.038308 2 1 0 0.299544 1.517795 0.053327 3 6 0 0.361832 -0.226327 1.235791 4 1 0 0.418431 0.322861 2.158007 5 1 0 0.679974 -1.251160 1.303520 6 6 0 0.254772 -0.194293 -1.182313 7 1 0 0.310096 0.369314 -2.094823 8 1 0 0.499476 -1.235177 -1.270442 9 6 0 -1.965408 -1.299660 0.084017 10 1 0 -1.881863 -2.369819 0.013015 11 6 0 -1.912228 -0.563313 -1.093211 12 1 0 -2.042553 -1.056583 -2.039017 13 1 0 -2.216669 0.471260 -1.078334 14 6 0 -1.800126 -0.716455 1.316869 15 1 0 -1.785076 -1.322434 2.203966 16 1 0 -2.035463 0.318492 1.477281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076063 0.000000 3 C 1.374557 2.108094 0.000000 4 H 2.123374 2.423154 1.074845 0.000000 5 H 2.135417 3.061833 1.075214 1.809998 0.000000 6 C 1.387127 2.111885 2.420685 3.384076 2.734435 7 H 2.136695 2.435913 3.383853 4.254463 3.783053 8 H 2.133460 3.061241 2.705167 3.766738 2.580333 9 C 2.945511 3.615108 2.809746 3.551999 2.913346 10 H 3.628942 4.457993 3.335253 4.140395 3.078930 11 C 2.770320 3.246151 3.272486 4.097279 3.596799 12 H 3.545550 4.060880 4.146657 5.057106 4.315388 13 H 2.850435 2.950800 3.534186 4.176084 4.126803 14 C 2.802646 3.316176 2.218302 2.590306 2.537121 15 H 3.552662 4.127686 2.597697 2.750373 2.625329 16 H 2.836741 2.986340 2.470257 2.546567 3.141273 6 7 8 9 10 6 C 0.000000 7 H 1.073959 0.000000 8 H 1.072887 1.813797 0.000000 9 C 2.784713 3.565212 2.813250 0.000000 10 H 3.275199 4.092739 2.933505 1.075761 0.000000 11 C 2.200001 2.609932 2.509807 1.389568 2.118519 12 H 2.599074 2.751591 2.661676 2.138297 2.441566 13 H 2.561600 2.725470 3.213453 2.133155 3.061841 14 C 3.277372 4.155908 3.500203 1.373815 2.107208 15 H 4.111030 5.072608 4.159123 2.127727 2.430360 16 H 3.547050 4.273659 4.048430 2.136471 3.065075 11 12 13 14 15 11 C 0.000000 12 H 1.074639 0.000000 13 H 1.078539 1.813155 0.000000 14 C 2.417540 3.381778 2.705766 0.000000 15 H 3.385824 4.259094 3.765250 1.074420 0.000000 16 H 2.720330 3.775610 2.566581 1.073421 1.812017 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 1.436982 -0.013334 -0.304425 2 1 0 1.783085 -0.045405 -1.322803 3 6 0 1.090960 1.206932 0.225317 4 1 0 1.348799 2.108205 -0.300532 5 1 0 0.954751 1.328901 1.284872 6 6 0 1.061804 -1.212904 0.282425 7 1 0 1.366193 -2.143839 -0.158137 8 1 0 0.855668 -1.249047 1.334703 9 6 0 -1.444966 -0.000361 0.304053 10 1 0 -1.810270 -0.025176 1.315586 11 6 0 -1.065008 -1.202508 -0.280219 12 1 0 -1.366258 -2.132721 0.165651 13 1 0 -0.914178 -1.241810 -1.347437 14 6 0 -1.081209 1.214340 -0.224673 15 1 0 -1.338516 2.124615 0.284810 16 1 0 -0.870649 1.323281 -1.271587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5499004 3.6504112 2.3228038 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 227.4558930403 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000129 -0.000073 0.002379 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. 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) = -231.614211291 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000350010 -0.000175513 -0.001779145 2 1 0.000469837 0.000106852 0.000318567 3 6 -0.005261855 -0.002759020 0.002564222 4 1 0.000970094 -0.000234627 -0.000172023 5 1 -0.002227235 0.001213066 -0.001689087 6 6 -0.018312700 -0.002190090 0.002588787 7 1 -0.000479400 -0.000157930 -0.000153658 8 1 0.001864740 0.000420426 -0.000307247 9 6 0.000538230 0.001318518 -0.002534775 10 1 0.000068019 -0.000134265 0.000122600 11 6 0.012284693 0.004034937 0.000699203 12 1 0.000064204 -0.000109517 0.000254343 13 1 0.003268713 -0.002974278 -0.000514618 14 6 0.010324951 0.002906306 0.002140220 15 1 -0.001312907 0.000160935 -0.000118022 16 1 -0.002609396 -0.001425800 -0.001419368 ------------------------------------------------------------------- Cartesian Forces: Max 0.018312700 RMS 0.003913173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010566158 RMS 0.001573756 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.09D-03 DEPred=-8.88D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 2.4000D+00 9.1030D-01 Trust test= 1.22D+00 RLast= 3.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00865 0.01743 0.02199 0.02251 0.02291 Eigenvalues --- 0.02428 0.02700 0.02914 0.03132 0.04350 Eigenvalues --- 0.04638 0.05577 0.06592 0.08182 0.08294 Eigenvalues --- 0.10024 0.10831 0.11654 0.11911 0.13284 Eigenvalues --- 0.13883 0.14509 0.15594 0.15840 0.17540 Eigenvalues --- 0.18529 0.30199 0.32516 0.34205 0.36527 Eigenvalues --- 0.36535 0.36821 0.36936 0.36975 0.36987 Eigenvalues --- 0.38053 0.42641 0.43200 0.49573 0.52517 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.83477176D-04 EMin= 8.64707684D-03 Quartic linear search produced a step of 0.42737. Iteration 1 RMS(Cart)= 0.01873086 RMS(Int)= 0.00036377 Iteration 2 RMS(Cart)= 0.00028417 RMS(Int)= 0.00027997 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00027997 Iteration 1 RMS(Cart)= 0.00003565 RMS(Int)= 0.00005141 Iteration 2 RMS(Cart)= 0.00002083 RMS(Int)= 0.00005721 Iteration 3 RMS(Cart)= 0.00001250 RMS(Int)= 0.00006530 Iteration 4 RMS(Cart)= 0.00000756 RMS(Int)= 0.00007134 Iteration 5 RMS(Cart)= 0.00000458 RMS(Int)= 0.00007531 Iteration 6 RMS(Cart)= 0.00000278 RMS(Int)= 0.00007782 Iteration 7 RMS(Cart)= 0.00000169 RMS(Int)= 0.00007937 Iteration 8 RMS(Cart)= 0.00000102 RMS(Int)= 0.00008033 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00008091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 0.00006 -0.00041 0.00015 -0.00026 2.03320 R2 2.59754 0.00026 0.00366 0.00359 0.00736 2.60490 R3 2.62129 -0.00064 -0.00672 -0.00090 -0.00750 2.61379 R4 2.03116 -0.00001 -0.00033 -0.00029 -0.00055 2.03061 R5 2.03186 -0.00159 0.00138 -0.00389 -0.00268 2.02918 R6 4.19198 -0.00413 0.00000 0.00000 0.00000 4.19198 R7 4.66811 -0.00051 0.04403 0.01395 0.05820 4.72631 R8 4.81231 0.00064 0.06893 0.04069 0.10980 4.92211 R9 4.79446 -0.00274 0.01608 -0.01045 0.00625 4.80072 R10 2.02949 0.00002 -0.00126 0.00072 -0.00054 2.02895 R11 2.02746 0.00004 -0.00096 0.00027 -0.00068 2.02678 R12 4.15740 -0.01057 0.00000 0.00000 0.00000 4.15740 R13 4.84072 -0.00524 -0.01901 -0.02222 -0.04111 4.79961 R14 2.03289 0.00013 -0.00023 0.00051 0.00028 2.03317 R15 2.62590 -0.00175 -0.00681 -0.00274 -0.00966 2.61625 R16 2.59613 0.00051 0.00556 0.00081 0.00625 2.60238 R17 2.03077 -0.00018 0.00002 -0.00080 -0.00078 2.02999 R18 2.03814 -0.00219 -0.00189 -0.00808 -0.01008 2.02807 R19 2.03036 -0.00021 0.00000 -0.00066 -0.00066 2.02970 R20 2.02847 -0.00163 0.00284 -0.00437 -0.00136 2.02711 A1 2.06253 0.00003 0.00073 -0.00098 -0.00026 2.06227 A2 2.05060 0.00056 0.00499 0.00203 0.00694 2.05755 A3 2.13718 -0.00061 -0.00409 0.00009 -0.00402 2.13316 A4 2.08916 0.00044 0.00163 0.00228 0.00396 2.09312 A5 2.10874 -0.00083 -0.00569 -0.00440 -0.00970 2.09904 A6 1.57897 -0.00067 -0.01193 -0.00785 -0.01976 1.55921 A7 2.00135 0.00026 0.00047 0.00263 0.00271 2.00406 A8 2.08427 0.00073 0.00852 -0.00500 0.00241 2.08668 A9 1.05896 -0.00087 -0.00714 0.00453 -0.00290 1.05605 A10 2.09371 -0.00008 0.00561 -0.00020 0.00532 2.09903 A11 2.08983 -0.00018 -0.00089 -0.00190 -0.00296 2.08687 A12 1.51999 0.00073 0.00629 0.00795 0.01414 1.53413 A13 2.01263 -0.00019 0.00487 -0.00513 -0.00055 2.01208 A14 1.51861 -0.00117 -0.00151 -0.00706 -0.00872 1.50989 A15 2.06628 0.00141 -0.02396 0.01535 -0.00857 2.05771 A16 2.05812 -0.00003 0.00289 0.00083 0.00382 2.06194 A17 2.06257 -0.00069 -0.00019 -0.00193 -0.00196 2.06061 A18 2.13023 0.00076 -0.00326 0.00344 -0.00018 2.13004 A19 2.09180 -0.00039 0.00558 -0.00241 0.00306 2.09486 A20 2.07810 0.00002 0.00151 0.00456 0.00586 2.08396 A21 2.00227 -0.00005 0.00092 0.00079 0.00148 2.00374 A22 1.02146 -0.00299 0.00843 0.00950 0.01793 1.03938 A23 1.59421 -0.00161 -0.01483 -0.01021 -0.02482 1.56939 A24 1.44223 0.00006 0.00507 0.01393 0.01879 1.46102 A25 2.00237 0.00207 0.02490 0.01103 0.03538 2.03775 A26 2.09808 0.00017 0.00062 -0.00026 0.00029 2.09838 A27 2.11417 -0.00029 -0.00801 -0.00635 -0.01406 2.10011 A28 2.00807 -0.00002 0.00272 0.00177 0.00372 2.01180 A29 1.11517 -0.00181 -0.01957 -0.00621 -0.02591 1.08926 A30 1.40031 -0.00170 -0.02928 -0.01216 -0.04116 1.35915 D1 -0.20863 0.00013 -0.00537 -0.00580 -0.01094 -0.21956 D2 -2.89884 0.00041 0.00389 -0.00777 -0.00403 -2.90287 D3 1.19864 0.00036 0.00484 0.00612 0.01114 1.20978 D4 -3.07055 0.00010 -0.01284 -0.01088 -0.02332 -3.09386 D5 0.52243 0.00038 -0.00357 -0.01285 -0.01641 0.50601 D6 -1.66329 0.00033 -0.00262 0.00104 -0.00124 -1.66453 D7 0.29312 0.00013 -0.00625 -0.00904 -0.01525 0.27787 D8 2.97848 -0.00104 0.01725 -0.02825 -0.01090 2.96758 D9 -1.18796 0.00104 -0.00750 -0.00552 -0.01290 -1.20087 D10 -3.12635 0.00008 0.00050 -0.00445 -0.00398 -3.13033 D11 -0.44098 -0.00109 0.02400 -0.02366 0.00036 -0.44062 D12 1.67576 0.00099 -0.00075 -0.00093 -0.00164 1.67412 D13 -1.81851 0.00071 0.00021 0.00795 0.00879 -1.80971 D14 1.75318 0.00092 0.00868 0.00605 0.01485 1.76803 D15 0.10708 -0.00032 -0.01422 -0.01108 -0.02499 0.08209 D16 1.95762 -0.00060 0.01977 0.01161 0.03132 1.98894 D17 -0.24778 0.00059 0.03140 0.02467 0.05590 -0.19188 D18 1.95162 -0.00011 0.01945 0.01250 0.03200 1.98363 D19 -2.23197 0.00028 0.02188 0.01295 0.03450 -2.19747 D20 -0.23810 0.00042 0.02790 0.02185 0.05078 -0.18732 D21 -2.05755 -0.00063 0.00661 0.00991 0.01653 -2.04101 D22 2.12732 -0.00059 0.00139 0.01019 0.01174 2.13907 D23 0.08024 0.00000 0.00238 0.01686 0.01917 0.09941 D24 0.27109 -0.00017 -0.00433 -0.00412 -0.00846 0.26263 D25 2.89839 -0.00108 0.01234 0.00243 0.01498 2.91336 D26 3.13741 -0.00009 -0.00670 0.00531 -0.00164 3.13577 D27 -0.51848 -0.00101 0.00997 0.01186 0.02179 -0.49669 D28 1.22708 -0.00114 -0.01016 0.00193 -0.00821 1.21887 D29 -0.20854 -0.00027 -0.00740 -0.00826 -0.01543 -0.22397 D30 -2.95828 0.00015 0.00674 0.00579 0.01245 -2.94584 D31 -1.63857 -0.00132 -0.00823 -0.00794 -0.01589 -1.65446 D32 -3.07419 -0.00044 -0.00547 -0.01813 -0.02311 -3.09730 D33 0.45925 -0.00002 0.00867 -0.00408 0.00477 0.46402 D34 1.82476 0.00083 -0.00401 -0.00707 -0.01138 1.81338 D35 -1.80578 -0.00014 0.01326 -0.00183 0.01124 -1.79454 D36 0.09984 -0.00020 -0.01191 -0.00895 -0.02123 0.07861 D37 -0.24126 -0.00026 -0.01549 -0.01129 -0.02697 -0.26824 D38 -1.78435 0.00054 -0.00644 0.00052 -0.00530 -1.78965 D39 -2.12545 0.00048 -0.01002 -0.00183 -0.01104 -2.13649 D40 1.73013 0.00089 0.00727 0.01421 0.02174 1.75187 D41 1.38902 0.00083 0.00369 0.01186 0.01600 1.40503 Item Value Threshold Converged? Maximum Force 0.002884 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.057007 0.001800 NO RMS Displacement 0.018804 0.001200 NO Predicted change in Energy=-2.971976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403854 0.450419 0.041708 2 1 0 0.307221 1.521584 0.071432 3 6 0 0.365747 -0.239536 1.234451 4 1 0 0.446256 0.292694 2.164460 5 1 0 0.673638 -1.267437 1.275165 6 6 0 0.249082 -0.179499 -1.179921 7 1 0 0.294548 0.387318 -2.090651 8 1 0 0.496007 -1.218921 -1.274478 9 6 0 -1.958567 -1.299774 0.087366 10 1 0 -1.867987 -2.370349 0.030410 11 6 0 -1.912957 -0.576934 -1.092526 12 1 0 -2.033455 -1.078144 -2.034987 13 1 0 -2.208664 0.454726 -1.090152 14 6 0 -1.802452 -0.700907 1.317591 15 1 0 -1.802390 -1.295270 2.212217 16 1 0 -2.059311 0.331631 1.453879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075925 0.000000 3 C 1.378451 2.111299 0.000000 4 H 2.129026 2.431103 1.074554 0.000000 5 H 2.131955 3.059717 1.073795 1.810127 0.000000 6 C 1.383159 2.112569 2.417935 3.383301 2.718695 7 H 2.136090 2.441582 3.384423 4.258865 3.769700 8 H 2.127800 3.059000 2.696458 3.756827 2.556283 9 C 2.940457 3.618578 2.800418 3.554356 2.887977 10 H 3.621894 4.458739 3.313555 4.123311 3.037382 11 C 2.776608 3.269215 3.274317 4.114620 3.573965 12 H 3.548188 4.083424 4.141094 5.065917 4.280337 13 H 2.847170 2.969367 3.537425 4.203255 4.107096 14 C 2.796644 3.308035 2.218302 2.600216 2.540429 15 H 3.553316 4.119233 2.602195 2.753239 2.647557 16 H 2.841746 2.987913 2.501057 2.604671 3.171430 6 7 8 9 10 6 C 0.000000 7 H 1.073675 0.000000 8 H 1.072525 1.812934 0.000000 9 C 2.781141 3.559011 2.808218 0.000000 10 H 3.278217 4.096362 2.935470 1.075908 0.000000 11 C 2.200001 2.607510 2.499672 1.384458 2.116446 12 H 2.597821 2.751413 2.645065 2.135207 2.441932 13 H 2.539846 2.696593 3.185956 2.127762 3.058230 14 C 3.273870 4.147017 3.502866 1.377122 2.109067 15 H 4.118262 5.073749 4.176781 2.130588 2.433183 16 H 3.539327 4.255284 4.046948 2.130490 3.059994 11 12 13 14 15 11 C 0.000000 12 H 1.074226 0.000000 13 H 1.073206 1.809172 0.000000 14 C 2.415832 3.381633 2.701430 0.000000 15 H 3.383720 4.259023 3.759414 1.074069 0.000000 16 H 2.707598 3.763019 2.551383 1.072700 1.813255 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 1.436152 -0.017481 -0.307635 2 1 0 1.790882 -0.036491 -1.323223 3 6 0 1.093988 1.200713 0.239226 4 1 0 1.370354 2.110043 -0.262180 5 1 0 0.948146 1.296528 1.298747 6 6 0 1.057147 -1.216772 0.267851 7 1 0 1.349857 -2.147967 -0.179332 8 1 0 0.853540 -1.257915 1.320069 9 6 0 -1.439141 0.008677 0.307427 10 1 0 -1.798635 0.000239 1.321464 11 6 0 -1.076778 -1.197769 -0.266945 12 1 0 -1.376475 -2.122401 0.190440 13 1 0 -0.919085 -1.250247 -1.327205 14 6 0 -1.071921 1.217904 -0.239735 15 1 0 -1.334293 2.135966 0.252148 16 1 0 -0.880974 1.300608 -1.292058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562394 3.6547227 2.3265418 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 227.5970860992 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000136 -0.000297 0.002364 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614607417 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001412510 0.000259713 0.000852460 2 1 0.000146432 0.000101008 0.000114684 3 6 -0.008342209 -0.001270572 0.000473812 4 1 0.000511597 -0.000010808 -0.000206636 5 1 -0.001753267 0.000247688 -0.000807148 6 6 -0.015772578 -0.003378413 0.001358815 7 1 -0.000451453 0.000168837 -0.000144461 8 1 0.001933253 0.000210066 -0.000623752 9 6 -0.000703209 -0.000201403 0.000255945 10 1 0.000068157 -0.000033776 -0.000181953 11 6 0.012365364 0.002201574 -0.000681848 12 1 0.000141599 -0.000292820 0.000049850 13 1 0.001164007 0.000355209 -0.000198638 14 6 0.011260100 0.001956581 -0.000021299 15 1 -0.000846384 0.000123792 0.000025795 16 1 -0.001133920 -0.000436675 -0.000265625 ------------------------------------------------------------------- Cartesian Forces: Max 0.015772578 RMS 0.003646331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009372423 RMS 0.001370545 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.96D-04 DEPred=-2.97D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.4000D+00 6.0189D-01 Trust test= 1.33D+00 RLast= 2.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00691 0.01749 0.02111 0.02232 0.02284 Eigenvalues --- 0.02391 0.02693 0.02927 0.03038 0.04402 Eigenvalues --- 0.04539 0.05600 0.06608 0.08050 0.08313 Eigenvalues --- 0.10081 0.10853 0.11674 0.11951 0.13260 Eigenvalues --- 0.13908 0.14609 0.15612 0.15852 0.17704 Eigenvalues --- 0.18481 0.30134 0.33153 0.34152 0.36527 Eigenvalues --- 0.36538 0.36791 0.36936 0.36984 0.36993 Eigenvalues --- 0.38523 0.42646 0.44188 0.49520 0.52677 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.11156988D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51087 -0.51087 Iteration 1 RMS(Cart)= 0.01598923 RMS(Int)= 0.00021633 Iteration 2 RMS(Cart)= 0.00017806 RMS(Int)= 0.00015601 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015601 Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00002707 Iteration 2 RMS(Cart)= 0.00001105 RMS(Int)= 0.00003012 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00003437 Iteration 4 RMS(Cart)= 0.00000398 RMS(Int)= 0.00003753 Iteration 5 RMS(Cart)= 0.00000241 RMS(Int)= 0.00003960 Iteration 6 RMS(Cart)= 0.00000146 RMS(Int)= 0.00004091 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.00004171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00009 -0.00013 0.00012 -0.00002 2.03319 R2 2.60490 -0.00092 0.00376 -0.00184 0.00198 2.60688 R3 2.61379 0.00073 -0.00383 0.00209 -0.00167 2.61213 R4 2.03061 0.00019 -0.00028 -0.00020 -0.00044 2.03018 R5 2.02918 -0.00017 -0.00137 0.00077 -0.00063 2.02855 R6 4.19198 -0.00443 0.00000 0.00000 0.00000 4.19198 R7 4.72631 -0.00133 0.02973 -0.00247 0.02740 4.75371 R8 4.92211 -0.00023 0.05609 0.01027 0.06645 4.98857 R9 4.80072 -0.00306 0.00319 -0.01565 -0.01215 4.78857 R10 2.02895 0.00019 -0.00027 0.00060 0.00033 2.02928 R11 2.02678 0.00030 -0.00035 0.00083 0.00048 2.02726 R12 4.15740 -0.00937 0.00000 0.00000 0.00000 4.15740 R13 4.79961 -0.00378 -0.02100 -0.01756 -0.03848 4.76113 R14 2.03317 0.00005 0.00014 0.00003 0.00017 2.03335 R15 2.61625 0.00013 -0.00493 0.00162 -0.00337 2.61287 R16 2.60238 -0.00001 0.00319 0.00045 0.00357 2.60596 R17 2.02999 0.00008 -0.00040 0.00040 0.00001 2.03000 R18 2.02807 0.00076 -0.00515 0.00414 -0.00107 2.02699 R19 2.02970 -0.00005 -0.00034 0.00017 -0.00017 2.02953 R20 2.02711 -0.00017 -0.00070 0.00135 0.00070 2.02780 A1 2.06227 0.00007 -0.00013 0.00010 -0.00003 2.06224 A2 2.05755 0.00024 0.00355 0.00087 0.00438 2.06193 A3 2.13316 -0.00036 -0.00206 -0.00221 -0.00427 2.12888 A4 2.09312 0.00004 0.00202 0.00019 0.00226 2.09539 A5 2.09904 -0.00049 -0.00496 -0.00170 -0.00653 2.09251 A6 1.55921 -0.00030 -0.01010 -0.00067 -0.01084 1.54837 A7 2.00406 0.00012 0.00138 0.00252 0.00379 2.00785 A8 2.08668 0.00068 0.00123 -0.00748 -0.00687 2.07981 A9 1.05605 -0.00083 -0.00148 0.00705 0.00542 1.06147 A10 2.09903 -0.00037 0.00272 -0.00331 -0.00056 2.09848 A11 2.08687 0.00018 -0.00151 0.00179 0.00020 2.08707 A12 1.53413 0.00021 0.00723 0.00659 0.01378 1.54791 A13 2.01208 -0.00021 -0.00028 -0.00329 -0.00358 2.00849 A14 1.50989 -0.00097 -0.00446 -0.00687 -0.01137 1.49852 A15 2.05771 0.00154 -0.00438 0.01001 0.00561 2.06333 A16 2.06194 -0.00010 0.00195 -0.00093 0.00109 2.06303 A17 2.06061 -0.00005 -0.00100 0.00147 0.00056 2.06117 A18 2.13004 0.00013 -0.00009 -0.00147 -0.00178 2.12827 A19 2.09486 -0.00028 0.00156 -0.00075 0.00078 2.09564 A20 2.08396 -0.00035 0.00299 -0.00049 0.00241 2.08637 A21 2.00374 0.00025 0.00076 0.00213 0.00280 2.00655 A22 1.03938 -0.00291 0.00916 0.00809 0.01722 1.05661 A23 1.56939 -0.00124 -0.01268 -0.00291 -0.01552 1.55387 A24 1.46102 -0.00008 0.00960 0.00777 0.01732 1.47834 A25 2.03775 0.00178 0.01807 0.00122 0.01892 2.05666 A26 2.09838 0.00002 0.00015 -0.00065 -0.00051 2.09786 A27 2.10011 0.00008 -0.00718 -0.00083 -0.00791 2.09220 A28 2.01180 -0.00026 0.00190 -0.00084 0.00062 2.01242 A29 1.08926 -0.00160 -0.01324 0.00113 -0.01222 1.07704 A30 1.35915 -0.00137 -0.02103 -0.00205 -0.02306 1.33609 D1 -0.21956 -0.00027 -0.00559 -0.00824 -0.01372 -0.23328 D2 -2.90287 0.00053 -0.00206 -0.01137 -0.01351 -2.91638 D3 1.20978 0.00010 0.00569 -0.00113 0.00466 1.21444 D4 -3.09386 -0.00013 -0.01191 -0.00305 -0.01478 -3.10865 D5 0.50601 0.00067 -0.00839 -0.00618 -0.01457 0.49144 D6 -1.66453 0.00025 -0.00063 0.00407 0.00360 -1.66093 D7 0.27787 0.00007 -0.00779 -0.00502 -0.01278 0.26509 D8 2.96758 -0.00098 -0.00557 -0.01788 -0.02343 2.94415 D9 -1.20087 0.00104 -0.00659 -0.00122 -0.00774 -1.20861 D10 -3.13033 -0.00010 -0.00203 -0.01031 -0.01235 3.14050 D11 -0.44062 -0.00115 0.00019 -0.02317 -0.02301 -0.46363 D12 1.67412 0.00087 -0.00084 -0.00651 -0.00732 1.66680 D13 -1.80971 0.00017 0.00449 0.00219 0.00695 -1.80276 D14 1.76803 0.00094 0.00759 -0.00028 0.00737 1.77540 D15 0.08209 -0.00009 -0.01277 -0.00611 -0.01860 0.06349 D16 1.98894 -0.00028 0.01600 0.00914 0.02513 2.01408 D17 -0.19188 0.00026 0.02856 0.01452 0.04277 -0.14911 D18 1.98363 0.00010 0.01635 0.01105 0.02743 2.01106 D19 -2.19747 0.00029 0.01763 0.01025 0.02761 -2.16986 D20 -0.18732 0.00016 0.02594 0.01337 0.03991 -0.14742 D21 -2.04101 -0.00059 0.00845 0.00493 0.01334 -2.02767 D22 2.13907 -0.00027 0.00600 0.00833 0.01437 2.15344 D23 0.09941 0.00021 0.00979 0.01397 0.02381 0.12322 D24 0.26263 -0.00009 -0.00432 -0.00180 -0.00611 0.25653 D25 2.91336 -0.00090 0.00765 0.00081 0.00857 2.92194 D26 3.13577 -0.00019 -0.00084 -0.00558 -0.00653 3.12923 D27 -0.49669 -0.00100 0.01113 -0.00297 0.00814 -0.48854 D28 1.21887 -0.00109 -0.00419 0.00158 -0.00255 1.21632 D29 -0.22397 -0.00026 -0.00788 -0.00577 -0.01355 -0.23752 D30 -2.94584 0.00025 0.00636 0.00077 0.00706 -2.93878 D31 -1.65446 -0.00098 -0.00812 0.00571 -0.00220 -1.65666 D32 -3.09730 -0.00015 -0.01180 -0.00164 -0.01321 -3.11050 D33 0.46402 0.00036 0.00244 0.00490 0.00741 0.47143 D34 1.81338 0.00083 -0.00582 0.00119 -0.00482 1.80856 D35 -1.79454 -0.00008 0.00574 0.00294 0.00860 -1.78594 D36 0.07861 -0.00002 -0.01085 -0.00522 -0.01642 0.06219 D37 -0.26824 -0.00013 -0.01378 -0.00718 -0.02111 -0.28935 D38 -1.78965 0.00024 -0.00271 -0.00163 -0.00409 -1.79374 D39 -2.13649 0.00013 -0.00564 -0.00359 -0.00878 -2.14527 D40 1.75187 0.00067 0.01111 0.00457 0.01569 1.76756 D41 1.40503 0.00056 0.00818 0.00260 0.01100 1.41603 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.043834 0.001800 NO RMS Displacement 0.016000 0.001200 NO Predicted change in Energy=-1.322364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406346 0.454745 0.045427 2 1 0 0.315988 1.526078 0.086408 3 6 0 0.367971 -0.247659 1.232092 4 1 0 0.466924 0.270902 2.167760 5 1 0 0.659493 -1.280585 1.252030 6 6 0 0.244817 -0.166764 -1.178634 7 1 0 0.278742 0.407590 -2.085342 8 1 0 0.506692 -1.201553 -1.285806 9 6 0 -1.959711 -1.303139 0.092790 10 1 0 -1.869868 -2.374389 0.046649 11 6 0 -1.911998 -0.591770 -1.091888 12 1 0 -2.025798 -1.101340 -2.030694 13 1 0 -2.198804 0.441783 -1.100055 14 6 0 -1.803957 -0.690531 1.318403 15 1 0 -1.817509 -1.274327 2.219755 16 1 0 -2.068758 0.342558 1.437067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075917 0.000000 3 C 1.379500 2.112212 0.000000 4 H 2.131142 2.435215 1.074323 0.000000 5 H 2.128696 3.058436 1.073461 1.811838 0.000000 6 C 1.382277 2.114500 2.415225 3.382194 2.705677 7 H 2.135107 2.443133 3.382703 4.259456 3.759383 8 H 2.127340 3.059299 2.696102 3.754573 2.543660 9 C 2.947987 3.630884 2.798240 3.559727 2.864363 10 H 3.631136 4.471374 3.306989 4.117921 3.007827 11 C 2.786287 3.292048 3.273768 4.126593 3.546969 12 H 3.556263 4.107238 4.135780 5.071856 4.244903 13 H 2.845892 2.984555 3.535898 4.220654 4.082735 14 C 2.795991 3.305350 2.218301 2.608191 2.534001 15 H 3.558501 4.116461 2.608802 2.758454 2.659337 16 H 2.841723 2.985300 2.515556 2.639835 3.179967 6 7 8 9 10 6 C 0.000000 7 H 1.073849 0.000000 8 H 1.072778 1.811232 0.000000 9 C 2.787080 3.561113 2.827364 0.000000 10 H 3.293451 4.111121 2.966313 1.076000 0.000000 11 C 2.200001 2.604805 2.501899 1.382674 2.115602 12 H 2.599064 2.755134 2.641667 2.134076 2.441377 13 H 2.519482 2.666494 3.170925 2.127158 3.058423 14 C 3.272156 4.138718 3.518827 1.379012 2.111180 15 H 4.126614 5.075133 4.206681 2.131908 2.436241 16 H 3.529014 4.233480 4.053549 2.127744 3.058533 11 12 13 14 15 11 C 0.000000 12 H 1.074230 0.000000 13 H 1.072639 1.810317 0.000000 14 C 2.414732 3.381484 2.699441 0.000000 15 H 3.382572 4.259065 3.756536 1.073982 0.000000 16 H 2.700585 3.756602 2.542391 1.073068 1.813848 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 1.441021 -0.009529 -0.307055 2 1 0 1.803793 -0.015110 -1.319954 3 6 0 1.087902 1.201492 0.251293 4 1 0 1.373180 2.119106 -0.229096 5 1 0 0.922648 1.274859 1.309418 6 6 0 1.062326 -1.213592 0.256427 7 1 0 1.351994 -2.140215 -0.202500 8 1 0 0.872125 -1.268299 1.310792 9 6 0 -1.442364 0.007817 0.306471 10 1 0 -1.805456 0.008221 1.319358 11 6 0 -1.077068 -1.201184 -0.256257 12 1 0 -1.372033 -2.122916 0.209978 13 1 0 -0.907524 -1.262625 -1.313629 14 6 0 -1.072656 1.213539 -0.251403 15 1 0 -1.347616 2.136053 0.224835 16 1 0 -0.886074 1.279664 -1.306054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637036 3.6461497 2.3242819 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 227.5601260613 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000250 0.000737 -0.001543 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614774027 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000547240 -0.000076362 0.001344724 2 1 -0.000035238 0.000037004 -0.000084648 3 6 -0.009355545 -0.001431800 -0.000020173 4 1 0.000127435 -0.000075017 -0.000068557 5 1 -0.001092025 0.000232670 -0.000088921 6 6 -0.013757278 -0.003806532 0.000240109 7 1 -0.000358057 0.000236822 -0.000075601 8 1 0.001196846 0.000206490 -0.000339049 9 6 0.000012438 -0.000206601 0.001342169 10 1 0.000017965 0.000034449 -0.000177891 11 6 0.012572379 0.003003929 -0.001228641 12 1 0.000067250 -0.000089582 0.000033741 13 1 0.000022752 0.000315857 -0.000202861 14 6 0.010571940 0.001919055 -0.001008472 15 1 -0.000296966 0.000133583 0.000106524 16 1 -0.000241134 -0.000433964 0.000227546 ------------------------------------------------------------------- Cartesian Forces: Max 0.013757278 RMS 0.003494290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009501876 RMS 0.001401995 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.67D-04 DEPred=-1.32D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 2.4000D+00 4.3188D-01 Trust test= 1.26D+00 RLast= 1.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00680 0.01727 0.02021 0.02246 0.02284 Eigenvalues --- 0.02400 0.02694 0.02813 0.03120 0.04401 Eigenvalues --- 0.04444 0.05676 0.06097 0.07705 0.08274 Eigenvalues --- 0.10095 0.10921 0.11666 0.11933 0.13257 Eigenvalues --- 0.13930 0.14639 0.15663 0.15810 0.17697 Eigenvalues --- 0.18483 0.30148 0.33334 0.34038 0.36530 Eigenvalues --- 0.36538 0.36748 0.36937 0.36979 0.36993 Eigenvalues --- 0.38452 0.42691 0.45125 0.49476 0.53079 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.22096235D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45216 -0.55920 0.10704 Iteration 1 RMS(Cart)= 0.00663480 RMS(Int)= 0.00004651 Iteration 2 RMS(Cart)= 0.00003832 RMS(Int)= 0.00002452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002452 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03319 0.00004 0.00002 0.00003 0.00005 2.03324 R2 2.60688 -0.00081 0.00011 -0.00141 -0.00130 2.60558 R3 2.61213 0.00107 0.00005 0.00176 0.00181 2.61394 R4 2.03018 0.00036 -0.00014 -0.00017 -0.00032 2.02986 R5 2.02855 -0.00023 0.00000 -0.00181 -0.00178 2.02677 R6 4.19198 -0.00497 0.00000 0.00000 0.00000 4.19198 R7 4.75371 -0.00157 0.00616 0.00039 0.00656 4.76027 R8 4.98857 -0.00069 0.01829 -0.00096 0.01736 5.00592 R9 4.78857 -0.00292 -0.00616 -0.00562 -0.01178 4.77679 R10 2.02928 0.00018 0.00021 0.00037 0.00058 2.02986 R11 2.02726 0.00013 0.00029 -0.00002 0.00027 2.02752 R12 4.15740 -0.00950 0.00000 0.00000 0.00000 4.15740 R13 4.76113 -0.00282 -0.01300 0.00433 -0.00867 4.75246 R14 2.03335 -0.00003 0.00005 -0.00012 -0.00007 2.03328 R15 2.61287 0.00100 -0.00049 0.00174 0.00124 2.61412 R16 2.60596 -0.00055 0.00095 -0.00144 -0.00050 2.60546 R17 2.03000 0.00001 0.00009 -0.00015 -0.00006 2.02994 R18 2.02699 0.00036 0.00059 -0.00229 -0.00170 2.02529 R19 2.02953 0.00002 0.00000 0.00010 0.00009 2.02963 R20 2.02780 -0.00026 0.00046 -0.00168 -0.00124 2.02657 A1 2.06224 0.00009 0.00002 -0.00037 -0.00034 2.06190 A2 2.06193 -0.00024 0.00124 -0.00171 -0.00046 2.06147 A3 2.12888 0.00015 -0.00150 0.00206 0.00055 2.12944 A4 2.09539 0.00022 0.00060 0.00113 0.00173 2.09712 A5 2.09251 -0.00061 -0.00191 0.00076 -0.00118 2.09133 A6 1.54837 -0.00029 -0.00279 -0.00022 -0.00304 1.54533 A7 2.00785 -0.00002 0.00142 0.00004 0.00149 2.00934 A8 2.07981 0.00101 -0.00336 -0.00326 -0.00662 2.07319 A9 1.06147 -0.00115 0.00276 0.00245 0.00522 1.06669 A10 2.09848 -0.00035 -0.00082 -0.00185 -0.00267 2.09580 A11 2.08707 0.00021 0.00041 0.00018 0.00048 2.08755 A12 1.54791 -0.00024 0.00472 -0.00014 0.00455 1.55246 A13 2.00849 -0.00006 -0.00156 -0.00100 -0.00254 2.00595 A14 1.49852 -0.00082 -0.00421 -0.00444 -0.00863 1.48990 A15 2.06333 0.00139 0.00345 0.00994 0.01335 2.07668 A16 2.06303 -0.00009 0.00008 -0.00161 -0.00151 2.06151 A17 2.06117 -0.00007 0.00047 -0.00011 0.00037 2.06154 A18 2.12827 0.00018 -0.00078 0.00235 0.00154 2.12981 A19 2.09564 -0.00009 0.00003 -0.00025 -0.00022 2.09542 A20 2.08637 -0.00041 0.00046 0.00197 0.00242 2.08880 A21 2.00655 0.00009 0.00111 -0.00033 0.00079 2.00734 A22 1.05661 -0.00342 0.00587 -0.00203 0.00382 1.06043 A23 1.55387 -0.00122 -0.00436 -0.00150 -0.00587 1.54800 A24 1.47834 -0.00041 0.00582 0.00058 0.00644 1.48477 A25 2.05666 0.00191 0.00477 0.00074 0.00548 2.06214 A26 2.09786 0.00021 -0.00026 0.00044 0.00018 2.09804 A27 2.09220 -0.00002 -0.00207 0.00128 -0.00081 2.09139 A28 2.01242 -0.00026 -0.00012 -0.00160 -0.00170 2.01071 A29 1.07704 -0.00176 -0.00275 -0.00022 -0.00297 1.07408 A30 1.33609 -0.00145 -0.00602 0.00030 -0.00575 1.33034 D1 -0.23328 -0.00022 -0.00503 -0.00155 -0.00658 -0.23986 D2 -2.91638 0.00077 -0.00567 -0.00635 -0.01203 -2.92841 D3 1.21444 -0.00003 0.00092 -0.00254 -0.00162 1.21282 D4 -3.10865 -0.00020 -0.00419 -0.00120 -0.00539 -3.11404 D5 0.49144 0.00080 -0.00483 -0.00600 -0.01085 0.48060 D6 -1.66093 0.00000 0.00176 -0.00219 -0.00043 -1.66136 D7 0.26509 0.00000 -0.00415 -0.00232 -0.00647 0.25863 D8 2.94415 -0.00051 -0.00943 -0.00909 -0.01852 2.92563 D9 -1.20861 0.00106 -0.00212 0.00277 0.00065 -1.20796 D10 3.14050 0.00002 -0.00516 -0.00247 -0.00763 3.13287 D11 -0.46363 -0.00049 -0.01044 -0.00924 -0.01969 -0.48332 D12 1.66680 0.00108 -0.00313 0.00262 -0.00051 1.66629 D13 -1.80276 0.00010 0.00220 0.00321 0.00539 -1.79737 D14 1.77540 0.00098 0.00174 -0.00162 0.00010 1.77549 D15 0.06349 0.00001 -0.00573 0.00097 -0.00474 0.05875 D16 2.01408 -0.00057 0.00801 -0.00284 0.00517 2.01925 D17 -0.14911 -0.00001 0.01336 -0.00247 0.01082 -0.13829 D18 2.01106 -0.00022 0.00898 -0.00191 0.00706 2.01812 D19 -2.16986 0.00016 0.00879 -0.00133 0.00743 -2.16243 D20 -0.14742 -0.00007 0.01261 -0.00273 0.00988 -0.13753 D21 -2.02767 -0.00042 0.00426 0.00333 0.00754 -2.02013 D22 2.15344 -0.00015 0.00524 0.00487 0.01009 2.16353 D23 0.12322 0.00012 0.00871 0.00668 0.01550 0.13871 D24 0.25653 -0.00009 -0.00186 -0.00413 -0.00598 0.25055 D25 2.92194 -0.00105 0.00227 -0.00093 0.00136 2.92329 D26 3.12923 -0.00001 -0.00278 -0.00146 -0.00424 3.12500 D27 -0.48854 -0.00097 0.00135 0.00174 0.00310 -0.48544 D28 1.21632 -0.00129 -0.00027 -0.00155 -0.00178 1.21453 D29 -0.23752 -0.00007 -0.00448 -0.00130 -0.00578 -0.24331 D30 -2.93878 0.00018 0.00186 -0.00123 0.00062 -2.93816 D31 -1.65666 -0.00136 0.00071 -0.00399 -0.00325 -1.65991 D32 -3.11050 -0.00015 -0.00350 -0.00374 -0.00725 -3.11775 D33 0.47143 0.00011 0.00284 -0.00367 -0.00084 0.47059 D34 1.80856 0.00094 -0.00096 -0.00115 -0.00211 1.80645 D35 -1.78594 -0.00001 0.00269 0.00188 0.00457 -1.78137 D36 0.06219 0.00006 -0.00515 0.00118 -0.00402 0.05817 D37 -0.28935 -0.00011 -0.00666 0.00159 -0.00508 -0.29443 D38 -1.79374 0.00030 -0.00128 0.00173 0.00043 -1.79331 D39 -2.14527 0.00014 -0.00279 0.00215 -0.00064 -2.14591 D40 1.76756 0.00043 0.00477 0.00135 0.00608 1.77364 D41 1.41603 0.00027 0.00326 0.00177 0.00501 1.42104 Item Value Threshold Converged? Maximum Force 0.000902 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.027012 0.001800 NO RMS Displacement 0.006633 0.001200 NO Predicted change in Energy=-3.488495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406473 0.453660 0.046960 2 1 0 0.315781 1.524889 0.090553 3 6 0 0.368959 -0.250834 1.231616 4 1 0 0.474134 0.263399 2.168799 5 1 0 0.650198 -1.285724 1.245923 6 6 0 0.243079 -0.164941 -1.179408 7 1 0 0.269923 0.415334 -2.082939 8 1 0 0.520986 -1.194793 -1.294850 9 6 0 -1.959254 -1.302160 0.096056 10 1 0 -1.869498 -2.373488 0.052476 11 6 0 -1.912670 -0.595199 -1.092069 12 1 0 -2.022073 -1.109452 -2.028804 13 1 0 -2.197393 0.437930 -1.106348 14 6 0 -1.804373 -0.686376 1.319891 15 1 0 -1.823880 -1.266934 2.223282 16 1 0 -2.069822 0.346290 1.434825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075945 0.000000 3 C 1.378814 2.111408 0.000000 4 H 2.131426 2.436297 1.074155 0.000000 5 H 2.126587 3.057165 1.072519 1.811761 0.000000 6 C 1.383237 2.115092 2.415835 3.383394 2.702616 7 H 2.134616 2.440755 3.382287 4.259351 3.757597 8 H 2.128607 3.059105 2.701334 3.758376 2.545682 9 C 2.946520 3.628777 2.795596 3.559300 2.851615 10 H 3.629441 4.469255 3.302533 4.113953 2.992728 11 C 2.788533 3.295355 3.274741 4.131257 3.537136 12 H 3.556677 4.110595 4.133352 5.073031 4.230360 13 H 2.847892 2.988327 3.539299 4.230143 4.075897 14 C 2.794257 3.300911 2.218300 2.610423 2.527767 15 H 3.559676 4.113510 2.612356 2.761478 2.660197 16 H 2.840727 2.981151 2.519027 2.649019 3.177681 6 7 8 9 10 6 C 0.000000 7 H 1.074155 0.000000 8 H 1.072919 1.810146 0.000000 9 C 2.787534 3.559078 2.845652 0.000000 10 H 3.295178 4.112743 2.986473 1.075964 0.000000 11 C 2.200001 2.601291 2.514621 1.383331 2.115221 12 H 2.597015 2.753389 2.648229 2.134505 2.439834 13 H 2.514895 2.653656 3.176618 2.128473 3.058506 14 C 3.272682 4.134697 3.535909 1.378750 2.111145 15 H 4.130981 5.075193 4.228576 2.131820 2.436995 16 H 3.527758 4.225380 4.066736 2.126480 3.057484 11 12 13 14 15 11 C 0.000000 12 H 1.074197 0.000000 13 H 1.071739 1.809987 0.000000 14 C 2.416111 3.382329 2.702807 0.000000 15 H 3.383883 4.259615 3.759323 1.074032 0.000000 16 H 2.701164 3.757418 2.546023 1.072413 1.812358 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 1.440609 -0.003351 -0.307180 2 1 0 1.802216 -0.004642 -1.320539 3 6 0 1.083685 1.204311 0.254323 4 1 0 1.369240 2.125073 -0.219455 5 1 0 0.908958 1.270637 1.310433 6 6 0 1.066084 -1.211459 0.252775 7 1 0 1.354554 -2.134250 -0.215254 8 1 0 0.893711 -1.274999 1.309848 9 6 0 -1.441240 0.005408 0.306703 10 1 0 -1.803740 0.006673 1.319763 11 6 0 -1.074957 -1.205401 -0.253104 12 1 0 -1.364375 -2.125906 0.218920 13 1 0 -0.904129 -1.271789 -1.309056 14 6 0 -1.075561 1.210710 -0.254080 15 1 0 -1.357475 2.133703 0.217250 16 1 0 -0.890679 1.274198 -1.308527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608116 3.6473995 2.3239224 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 227.5478664888 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000169 -0.000234 -0.001547 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614818106 A.U. after 10 cycles NFock= 10 Conv=0.81D-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 0.000366283 0.000095331 0.000823450 2 1 -0.000086205 0.000032669 -0.000086418 3 6 -0.009413541 -0.001258325 -0.000144082 4 1 -0.000025990 -0.000020269 -0.000007914 5 1 -0.000467197 -0.000319427 0.000135637 6 6 -0.013269285 -0.003103923 0.000246427 7 1 -0.000170618 0.000172105 0.000043977 8 1 0.000211336 -0.000040676 -0.000063795 9 6 -0.000350549 -0.000192413 0.000855274 10 1 0.000013685 -0.000002979 -0.000102870 11 6 0.014064882 0.002183229 -0.000825344 12 1 -0.000208004 -0.000092215 0.000075556 13 1 -0.000437284 0.000841090 -0.000055642 14 6 0.009801767 0.001514774 -0.001174126 15 1 0.000092307 0.000022484 0.000034763 16 1 -0.000121589 0.000168544 0.000245108 ------------------------------------------------------------------- Cartesian Forces: Max 0.014064882 RMS 0.003482897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009765348 RMS 0.001411400 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.41D-05 DEPred=-3.49D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 2.4000D+00 1.7459D-01 Trust test= 1.26D+00 RLast= 5.82D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00712 0.01579 0.02236 0.02276 0.02326 Eigenvalues --- 0.02389 0.02618 0.02710 0.03100 0.03987 Eigenvalues --- 0.04395 0.05279 0.05723 0.07955 0.08268 Eigenvalues --- 0.10087 0.10875 0.11676 0.11805 0.13326 Eigenvalues --- 0.13963 0.14648 0.15639 0.15809 0.17830 Eigenvalues --- 0.18481 0.30165 0.32991 0.33972 0.36529 Eigenvalues --- 0.36539 0.36815 0.36950 0.36971 0.36990 Eigenvalues --- 0.40652 0.42755 0.43931 0.49527 0.52803 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.09123721D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10230 0.14421 -0.47737 0.23085 Iteration 1 RMS(Cart)= 0.00293408 RMS(Int)= 0.00007040 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00006986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006986 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00001095 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00001194 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00004 0.00006 0.00006 0.00012 2.03336 R2 2.60558 -0.00057 -0.00134 -0.00013 -0.00150 2.60408 R3 2.61394 0.00058 0.00151 0.00041 0.00189 2.61583 R4 2.02986 0.00040 -0.00001 -0.00001 -0.00004 2.02982 R5 2.02677 0.00037 0.00028 0.00007 0.00039 2.02716 R6 4.19198 -0.00490 0.00000 0.00000 0.00002 4.19200 R7 4.76027 -0.00159 -0.00601 0.00225 -0.00379 4.75649 R8 5.00592 -0.00071 -0.00719 0.00128 -0.00591 5.00001 R9 4.77679 -0.00271 -0.00564 -0.00252 -0.00830 4.76849 R10 2.02986 0.00005 0.00026 0.00002 0.00029 2.03014 R11 2.02752 0.00010 0.00030 0.00006 0.00036 2.02788 R12 4.15740 -0.00977 0.00000 0.00000 0.00000 4.15740 R13 4.75246 -0.00299 -0.00088 0.00123 0.00030 4.75276 R14 2.03328 0.00001 -0.00003 0.00003 0.00000 2.03328 R15 2.61412 0.00049 0.00153 0.00001 0.00156 2.61568 R16 2.60546 -0.00061 -0.00061 -0.00099 -0.00158 2.60388 R17 2.02994 0.00000 0.00018 -0.00020 -0.00003 2.02991 R18 2.02529 0.00126 0.00189 0.00016 0.00207 2.02737 R19 2.02963 0.00002 0.00012 -0.00003 0.00010 2.02972 R20 2.02657 0.00036 0.00036 -0.00004 0.00028 2.02685 A1 2.06190 0.00022 0.00002 0.00021 0.00023 2.06213 A2 2.06147 -0.00025 -0.00057 -0.00066 -0.00121 2.06025 A3 2.12944 0.00003 -0.00007 0.00045 0.00038 2.12982 A4 2.09712 0.00013 -0.00018 0.00068 0.00047 2.09759 A5 2.09133 -0.00045 0.00051 0.00086 0.00129 2.09262 A6 1.54533 -0.00035 0.00158 -0.00074 0.00084 1.54617 A7 2.00934 -0.00009 0.00046 -0.00024 0.00029 2.00963 A8 2.07319 0.00107 -0.00293 -0.00167 -0.00433 2.06886 A9 1.06669 -0.00119 0.00254 0.00113 0.00374 1.07042 A10 2.09580 -0.00038 -0.00164 -0.00040 -0.00206 2.09374 A11 2.08755 0.00029 0.00078 -0.00018 0.00053 2.08808 A12 1.55246 -0.00016 0.00060 0.00008 0.00067 1.55313 A13 2.00595 0.00007 -0.00102 0.00089 -0.00011 2.00584 A14 1.48990 -0.00061 -0.00167 -0.00154 -0.00319 1.48671 A15 2.07668 0.00067 0.00473 0.00063 0.00532 2.08200 A16 2.06151 0.00008 -0.00077 -0.00043 -0.00122 2.06030 A17 2.06154 -0.00003 0.00063 0.00023 0.00083 2.06237 A18 2.12981 -0.00004 -0.00024 0.00031 0.00015 2.12996 A19 2.09542 -0.00016 -0.00054 -0.00208 -0.00261 2.09281 A20 2.08880 -0.00047 -0.00051 -0.00042 -0.00091 2.08788 A21 2.00734 0.00007 0.00043 -0.00118 -0.00071 2.00663 A22 1.06043 -0.00345 0.00050 -0.00055 -0.00006 1.06036 A23 1.54800 -0.00122 0.00131 -0.00100 0.00025 1.54826 A24 1.48477 -0.00054 0.00059 -0.00078 -0.00012 1.48465 A25 2.06214 0.00182 -0.00294 0.00161 -0.00121 2.06093 A26 2.09804 0.00009 -0.00018 0.00021 0.00004 2.09808 A27 2.09139 0.00007 0.00121 0.00036 0.00151 2.09291 A28 2.01071 -0.00016 -0.00088 -0.00047 -0.00114 2.00957 A29 1.07408 -0.00170 0.00267 -0.00101 0.00171 1.07579 A30 1.33034 -0.00139 0.00323 -0.00147 0.00173 1.33207 D1 -0.23986 -0.00010 -0.00153 -0.00043 -0.00200 -0.24186 D2 -2.92841 0.00095 -0.00363 -0.00362 -0.00722 -2.93563 D3 1.21282 0.00005 -0.00159 -0.00140 -0.00302 1.20980 D4 -3.11404 -0.00005 0.00119 -0.00035 0.00077 -3.11327 D5 0.48060 0.00099 -0.00091 -0.00353 -0.00445 0.47615 D6 -1.66136 0.00010 0.00113 -0.00132 -0.00025 -1.66161 D7 0.25863 0.00010 -0.00029 -0.00161 -0.00192 0.25671 D8 2.92563 0.00007 -0.00515 -0.00065 -0.00582 2.91981 D9 -1.20796 0.00087 0.00114 0.00009 0.00122 -1.20674 D10 3.13287 0.00012 -0.00291 -0.00157 -0.00448 3.12839 D11 -0.48332 0.00010 -0.00777 -0.00061 -0.00838 -0.49169 D12 1.66629 0.00090 -0.00148 0.00013 -0.00134 1.66495 D13 -1.79737 0.00006 0.00024 0.00134 0.00144 -1.79593 D14 1.77549 0.00099 -0.00160 -0.00190 -0.00356 1.77193 D15 0.05875 0.00005 0.00070 -0.00031 0.00026 0.05902 D16 2.01925 -0.00045 -0.00051 0.00063 0.00011 2.01936 D17 -0.13829 -0.00004 -0.00125 0.00065 -0.00052 -0.13881 D18 2.01812 -0.00017 0.00010 0.00074 0.00082 2.01894 D19 -2.16243 0.00010 -0.00040 0.00113 0.00084 -2.16159 D20 -0.13753 -0.00009 -0.00087 0.00042 -0.00073 -0.13827 D21 -2.02013 -0.00051 0.00024 0.00208 0.00228 -2.01785 D22 2.16353 -0.00019 0.00186 0.00239 0.00421 2.16773 D23 0.13871 -0.00003 0.00303 0.00213 0.00523 0.14394 D24 0.25055 0.00013 -0.00017 0.00661 0.00645 0.25699 D25 2.92329 -0.00120 -0.00121 -0.00255 -0.00379 2.91950 D26 3.12500 0.00014 -0.00166 0.00714 0.00552 3.13052 D27 -0.48544 -0.00119 -0.00270 -0.00202 -0.00472 -0.49016 D28 1.21453 -0.00128 0.00108 0.00015 0.00125 1.21578 D29 -0.24331 0.00007 -0.00037 0.00166 0.00124 -0.24206 D30 -2.93816 0.00011 -0.00107 0.00154 0.00047 -2.93769 D31 -1.65991 -0.00131 0.00279 -0.00028 0.00247 -1.65744 D32 -3.11775 0.00004 0.00134 0.00123 0.00247 -3.11528 D33 0.47059 0.00009 0.00064 0.00111 0.00169 0.47228 D34 1.80645 0.00121 0.00122 0.00151 0.00282 1.80926 D35 -1.78137 -0.00011 -0.00001 -0.00746 -0.00743 -1.78880 D36 0.05817 0.00008 0.00044 -0.00013 0.00043 0.05860 D37 -0.29443 -0.00010 0.00050 -0.00051 0.00006 -0.29437 D38 -1.79331 0.00032 0.00026 -0.00024 -0.00009 -1.79341 D39 -2.14591 0.00014 0.00032 -0.00061 -0.00047 -2.14638 D40 1.77364 0.00031 -0.00053 -0.00051 -0.00108 1.77256 D41 1.42104 0.00012 -0.00047 -0.00089 -0.00145 1.41959 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.014763 0.001800 NO RMS Displacement 0.002934 0.001200 NO Predicted change in Energy=-9.413836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407891 0.453746 0.047583 2 1 0 0.315474 1.524894 0.091134 3 6 0 0.369134 -0.250823 1.231231 4 1 0 0.473451 0.262558 2.168951 5 1 0 0.645371 -1.287269 1.245849 6 6 0 0.244613 -0.164166 -1.180274 7 1 0 0.268745 0.419317 -2.081993 8 1 0 0.528798 -1.192127 -1.299013 9 6 0 -1.960382 -1.302458 0.097299 10 1 0 -1.873291 -2.374016 0.053967 11 6 0 -1.910635 -0.596815 -1.092443 12 1 0 -2.026604 -1.113630 -2.026961 13 1 0 -2.196441 0.437131 -1.108175 14 6 0 -1.804243 -0.686135 1.319764 15 1 0 -1.824033 -1.265843 2.223756 16 1 0 -2.067277 0.347236 1.435288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076009 0.000000 3 C 1.378020 2.110893 0.000000 4 H 2.130974 2.436344 1.074133 0.000000 5 H 2.126822 3.057852 1.072726 1.812081 0.000000 6 C 1.384235 2.115283 2.416271 3.384046 2.703338 7 H 2.134396 2.438640 3.381807 4.258756 3.758832 8 H 2.129986 3.059447 2.704382 3.761110 2.549306 9 C 2.948803 3.629528 2.796137 3.558730 2.847691 10 H 3.633190 4.471417 3.304901 4.114836 2.990863 11 C 2.789068 3.295158 3.273609 4.130264 3.532351 12 H 3.561905 4.115029 4.135191 5.074430 4.228579 13 H 2.849315 2.988526 3.539529 4.230644 4.073189 14 C 2.794871 3.300209 2.218310 2.609411 2.523377 15 H 3.560083 4.112636 2.612537 2.759971 2.656071 16 H 2.839634 2.978444 2.517024 2.645889 3.172688 6 7 8 9 10 6 C 0.000000 7 H 1.074306 0.000000 8 H 1.073109 1.810369 0.000000 9 C 2.791040 3.561296 2.856200 0.000000 10 H 3.300350 4.117446 2.999575 1.075965 0.000000 11 C 2.199999 2.600275 2.519504 1.384158 2.115206 12 H 2.603227 2.760721 2.658223 2.133663 2.437691 13 H 2.515055 2.650619 3.180853 2.129567 3.059011 14 C 3.274210 4.134157 3.543600 1.377916 2.110912 15 H 4.132844 5.075328 4.236879 2.131138 2.436895 16 H 3.528106 4.222968 4.072547 2.126765 3.057922 11 12 13 14 15 11 C 0.000000 12 H 1.074183 0.000000 13 H 1.072836 1.810489 0.000000 14 C 2.416204 3.381237 2.703781 0.000000 15 H 3.384121 4.258262 3.760394 1.074082 0.000000 16 H 2.702812 3.758051 2.548326 1.072561 1.811870 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 1.441660 0.002877 -0.306419 2 1 0 1.802056 0.003264 -1.320277 3 6 0 1.078827 1.207876 0.255070 4 1 0 1.359929 2.130439 -0.217815 5 1 0 0.898244 1.273211 1.310467 6 6 0 1.071927 -1.208384 0.252377 7 1 0 1.362879 -2.128316 -0.220071 8 1 0 0.905981 -1.276083 1.310413 9 6 0 -1.442927 0.000987 0.305624 10 1 0 -1.808341 0.000575 1.317638 11 6 0 -1.069482 -1.209602 -0.251965 12 1 0 -1.362696 -2.129409 0.219044 13 1 0 -0.898603 -1.276422 -1.308995 14 6 0 -1.080186 1.206577 -0.254399 15 1 0 -1.365687 2.128851 0.216296 16 1 0 -0.892672 1.271897 -1.308420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607393 3.6446533 2.3223470 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 227.5057756870 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000117 0.000174 -0.001918 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614828085 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 -0.000022888 -0.000049568 0.000368148 2 1 -0.000012978 -0.000003476 -0.000014163 3 6 -0.008969238 -0.001613446 0.000086187 4 1 -0.000017107 -0.000029706 0.000003179 5 1 -0.000224180 -0.000052621 0.000073951 6 6 -0.013714741 -0.003031398 0.000347830 7 1 -0.000044068 0.000028900 0.000060361 8 1 -0.000080506 0.000009804 0.000037850 9 6 0.000091809 -0.000063519 0.000406982 10 1 0.000008948 -0.000015351 0.000006200 11 6 0.013749708 0.002929363 -0.000654524 12 1 0.000171656 0.000026087 -0.000106774 13 1 -0.000155933 0.000093186 -0.000045168 14 6 0.009202053 0.001737041 -0.000663163 15 1 0.000137499 -0.000011088 0.000017904 16 1 -0.000120034 0.000045790 0.000075201 ------------------------------------------------------------------- Cartesian Forces: Max 0.013749708 RMS 0.003437449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010287662 RMS 0.001459358 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -9.98D-06 DEPred=-9.41D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 2.4000D+00 8.0132D-02 Trust test= 1.06D+00 RLast= 2.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00693 0.01539 0.02223 0.02267 0.02307 Eigenvalues --- 0.02409 0.02691 0.02865 0.03208 0.03576 Eigenvalues --- 0.04402 0.05038 0.05918 0.08007 0.08466 Eigenvalues --- 0.10093 0.10928 0.11649 0.11749 0.13310 Eigenvalues --- 0.13975 0.14738 0.15583 0.15843 0.17833 Eigenvalues --- 0.18512 0.30194 0.32273 0.33936 0.36531 Eigenvalues --- 0.36538 0.36818 0.36949 0.36984 0.37025 Eigenvalues --- 0.40322 0.41734 0.43396 0.49523 0.52683 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.32835339D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73251 0.41113 -0.12489 -0.10978 0.09103 Iteration 1 RMS(Cart)= 0.00102290 RMS(Int)= 0.00003589 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00003587 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000702 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00000 0.00000 0.00002 0.00002 2.03338 R2 2.60408 -0.00046 -0.00042 -0.00038 -0.00081 2.60327 R3 2.61583 0.00034 0.00041 0.00014 0.00053 2.61635 R4 2.02982 0.00041 0.00001 -0.00004 -0.00004 2.02978 R5 2.02716 0.00001 -0.00013 0.00015 0.00004 2.02720 R6 4.19200 -0.00488 0.00000 0.00000 0.00000 4.19200 R7 4.75649 -0.00145 -0.00283 0.00222 -0.00063 4.75586 R8 5.00001 -0.00060 -0.00467 0.00241 -0.00228 4.99773 R9 4.76849 -0.00255 -0.00027 -0.00176 -0.00209 4.76640 R10 2.03014 -0.00004 0.00006 -0.00009 -0.00003 2.03012 R11 2.02788 -0.00003 0.00001 -0.00003 -0.00002 2.02786 R12 4.15740 -0.01029 0.00000 0.00000 0.00000 4.15740 R13 4.75276 -0.00310 0.00169 0.00129 0.00297 4.75574 R14 2.03328 0.00002 -0.00003 0.00007 0.00004 2.03331 R15 2.61568 0.00047 0.00058 0.00012 0.00071 2.61639 R16 2.60388 -0.00038 -0.00015 -0.00049 -0.00063 2.60325 R17 2.02991 0.00006 0.00007 0.00005 0.00012 2.03003 R18 2.02737 0.00049 0.00010 0.00027 0.00038 2.02775 R19 2.02972 0.00002 0.00005 0.00001 0.00005 2.02977 R20 2.02685 0.00010 -0.00012 0.00027 0.00014 2.02699 A1 2.06213 0.00018 -0.00009 0.00029 0.00020 2.06233 A2 2.06025 -0.00023 -0.00029 0.00003 -0.00025 2.06000 A3 2.12982 0.00007 0.00026 -0.00035 -0.00009 2.12973 A4 2.09759 0.00024 -0.00019 0.00042 0.00021 2.09780 A5 2.09262 -0.00062 0.00025 0.00006 0.00028 2.09290 A6 1.54617 -0.00039 0.00093 -0.00009 0.00086 1.54703 A7 2.00963 -0.00003 -0.00004 0.00003 0.00002 2.00965 A8 2.06886 0.00117 -0.00014 -0.00119 -0.00119 2.06767 A9 1.07042 -0.00127 0.00012 0.00079 0.00094 1.07136 A10 2.09374 -0.00035 -0.00033 -0.00017 -0.00052 2.09322 A11 2.08808 0.00031 0.00020 -0.00004 0.00014 2.08823 A12 1.55313 -0.00009 -0.00055 0.00035 -0.00021 1.55292 A13 2.00584 0.00005 -0.00035 0.00065 0.00031 2.00615 A14 1.48671 -0.00060 0.00019 -0.00081 -0.00061 1.48611 A15 2.08200 0.00053 0.00138 -0.00059 0.00078 2.08277 A16 2.06030 0.00019 -0.00022 0.00010 -0.00013 2.06017 A17 2.06237 -0.00021 0.00002 0.00004 0.00005 2.06241 A18 2.12996 0.00003 0.00017 -0.00029 -0.00009 2.12987 A19 2.09281 0.00002 0.00040 0.00008 0.00050 2.09331 A20 2.08788 -0.00040 0.00010 0.00037 0.00049 2.08837 A21 2.00663 -0.00009 0.00022 -0.00014 0.00011 2.00674 A22 1.06036 -0.00368 -0.00074 -0.00057 -0.00132 1.05905 A23 1.54826 -0.00133 0.00106 -0.00044 0.00060 1.54886 A24 1.48465 -0.00059 -0.00043 -0.00122 -0.00163 1.48303 A25 2.06093 0.00186 -0.00176 0.00143 -0.00025 2.06068 A26 2.09808 0.00015 -0.00002 0.00010 0.00009 2.09817 A27 2.09291 0.00000 0.00061 0.00015 0.00073 2.09364 A28 2.00957 -0.00008 -0.00027 -0.00016 -0.00032 2.00925 A29 1.07579 -0.00176 0.00125 -0.00099 0.00028 1.07607 A30 1.33207 -0.00145 0.00203 -0.00123 0.00079 1.33287 D1 -0.24186 0.00004 0.00033 -0.00001 0.00029 -0.24157 D2 -2.93563 0.00109 0.00032 -0.00134 -0.00101 -2.93664 D3 1.20980 0.00015 -0.00035 0.00013 -0.00024 1.20956 D4 -3.11327 0.00001 0.00086 0.00011 0.00094 -3.11233 D5 0.47615 0.00105 0.00085 -0.00121 -0.00036 0.47579 D6 -1.66161 0.00011 0.00018 0.00025 0.00041 -1.66121 D7 0.25671 0.00018 0.00073 -0.00059 0.00013 0.25684 D8 2.91981 0.00021 -0.00055 0.00062 0.00006 2.91987 D9 -1.20674 0.00090 0.00080 0.00012 0.00091 -1.20583 D10 3.12839 0.00028 0.00023 -0.00068 -0.00045 3.12795 D11 -0.49169 0.00031 -0.00105 0.00053 -0.00052 -0.49221 D12 1.66495 0.00100 0.00030 0.00004 0.00033 1.66528 D13 -1.79593 0.00012 -0.00028 0.00074 0.00040 -1.79553 D14 1.77193 0.00104 -0.00025 -0.00061 -0.00088 1.77105 D15 0.05902 0.00003 0.00118 -0.00023 0.00087 0.05989 D16 2.01936 -0.00061 -0.00167 0.00011 -0.00156 2.01779 D17 -0.13881 -0.00002 -0.00259 0.00048 -0.00204 -0.14085 D18 2.01894 -0.00029 -0.00160 0.00067 -0.00094 2.01800 D19 -2.16159 0.00005 -0.00178 0.00092 -0.00080 -2.16239 D20 -0.13827 -0.00006 -0.00226 0.00030 -0.00210 -0.14037 D21 -2.01785 -0.00063 -0.00078 0.00012 -0.00067 -2.01853 D22 2.16773 -0.00033 -0.00048 0.00028 -0.00022 2.16752 D23 0.14394 -0.00013 -0.00047 0.00009 -0.00036 0.14358 D24 0.25699 -0.00010 -0.00193 -0.00025 -0.00217 0.25482 D25 2.91950 -0.00121 0.00001 0.00044 0.00043 2.91993 D26 3.13052 -0.00008 -0.00206 -0.00087 -0.00290 3.12761 D27 -0.49016 -0.00119 -0.00012 -0.00018 -0.00030 -0.49046 D28 1.21578 -0.00138 0.00011 -0.00140 -0.00129 1.21449 D29 -0.24206 0.00010 -0.00001 0.00028 0.00025 -0.24182 D30 -2.93769 -0.00003 -0.00104 0.00008 -0.00095 -2.93864 D31 -1.65744 -0.00145 0.00028 -0.00078 -0.00053 -1.65797 D32 -3.11528 0.00002 0.00015 0.00090 0.00100 -3.11428 D33 0.47228 -0.00010 -0.00087 0.00070 -0.00019 0.47209 D34 1.80926 0.00120 -0.00011 -0.00002 -0.00008 1.80918 D35 -1.78880 0.00018 0.00178 0.00069 0.00249 -1.78630 D36 0.05860 0.00006 0.00093 -0.00009 0.00092 0.05952 D37 -0.29437 -0.00011 0.00131 -0.00016 0.00120 -0.29317 D38 -1.79341 0.00047 0.00049 -0.00068 -0.00024 -1.79365 D39 -2.14638 0.00030 0.00087 -0.00074 0.00004 -2.14634 D40 1.77256 0.00029 -0.00052 -0.00093 -0.00147 1.77110 D41 1.41959 0.00012 -0.00014 -0.00100 -0.00118 1.41840 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.003559 0.001800 NO RMS Displacement 0.001024 0.001200 YES Predicted change in Energy=-2.120189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407977 0.453417 0.047564 2 1 0 0.315361 1.524594 0.090266 3 6 0 0.369053 -0.250268 1.231232 4 1 0 0.472732 0.263493 2.168792 5 1 0 0.644546 -1.286921 1.246633 6 6 0 0.244346 -0.165346 -1.180132 7 1 0 0.268287 0.418060 -2.081889 8 1 0 0.528549 -1.193331 -1.298512 9 6 0 -1.960435 -1.302246 0.097293 10 1 0 -1.872249 -2.373707 0.053301 11 6 0 -1.911351 -0.595782 -1.092428 12 1 0 -2.024720 -1.112114 -2.027603 13 1 0 -2.197774 0.438205 -1.108105 14 6 0 -1.804137 -0.686535 1.319669 15 1 0 -1.822447 -1.266694 2.223435 16 1 0 -2.067167 0.346775 1.436447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 C 1.377591 2.110645 0.000000 4 H 2.130697 2.436270 1.074112 0.000000 5 H 2.126619 3.057804 1.072746 1.812093 0.000000 6 C 1.384515 2.115384 2.416080 3.383985 2.703198 7 H 2.134323 2.438214 3.381359 4.258400 3.758668 8 H 2.130315 3.059619 2.704517 3.761336 2.549505 9 C 2.948593 3.629094 2.796246 3.558504 2.847305 10 H 3.632092 4.470319 3.304535 4.114494 2.989883 11 C 2.789208 3.294390 3.273991 4.130104 3.532915 12 H 3.560228 4.112612 4.134360 5.073390 4.228021 13 H 2.850568 2.988676 3.540493 4.230860 4.074264 14 C 2.794850 3.300423 2.218310 2.609155 2.522269 15 H 3.559211 4.112411 2.611562 2.759040 2.653414 16 H 2.840194 2.979245 2.516692 2.644683 3.171494 6 7 8 9 10 6 C 0.000000 7 H 1.074291 0.000000 8 H 1.073098 1.810524 0.000000 9 C 2.790236 3.560266 2.855727 0.000000 10 H 3.298210 4.115203 2.997418 1.075983 0.000000 11 C 2.199999 2.599563 2.520445 1.384535 2.115477 12 H 2.600623 2.757220 2.656568 2.134353 2.438242 13 H 2.516627 2.651437 3.182924 2.130372 3.059686 14 C 3.273672 4.133481 3.543041 1.377583 2.110658 15 H 4.131449 5.073990 4.235171 2.130912 2.436686 16 H 3.528717 4.223519 4.073041 2.126969 3.058122 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 H 1.073039 1.810777 0.000000 14 C 2.416184 3.381421 2.704455 0.000000 15 H 3.384225 4.258654 3.761211 1.074110 0.000000 16 H 2.703313 3.758962 2.549541 1.072637 1.811773 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 1.441622 0.001458 -0.306420 2 1 0 1.801615 0.000593 -1.320434 3 6 0 1.080320 1.206815 0.254235 4 1 0 1.361782 2.128878 -0.219363 5 1 0 0.899286 1.273125 1.309513 6 6 0 1.070174 -1.209243 0.253141 7 1 0 1.359906 -2.129521 -0.219346 8 1 0 0.904428 -1.276374 1.311234 9 6 0 -1.442711 0.002388 0.305809 10 1 0 -1.806813 0.001765 1.318316 11 6 0 -1.070847 -1.208628 -0.252844 12 1 0 -1.362254 -2.128679 0.218952 13 1 0 -0.900849 -1.275637 -1.310211 14 6 0 -1.079047 1.207542 -0.253733 15 1 0 -1.362367 2.129975 0.218029 16 1 0 -0.891796 1.273886 -1.307814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5605592 3.6452291 2.3226779 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 227.5117755447 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000063 0.000505 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614830182 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 -0.000075281 -0.000017208 0.000045096 2 1 0.000011640 -0.000010907 -0.000008495 3 6 -0.008862264 -0.001771728 0.000306346 4 1 -0.000000767 -0.000025062 0.000016606 5 1 -0.000179199 -0.000021149 0.000065854 6 6 -0.013865640 -0.002783252 0.000459172 7 1 0.000011199 -0.000001199 0.000020822 8 1 -0.000104553 -0.000000237 0.000040401 9 6 0.000038335 0.000034015 0.000041877 10 1 -0.000002177 0.000003047 -0.000003345 11 6 0.014111493 0.002833815 -0.000583743 12 1 -0.000024771 0.000015460 -0.000007578 13 1 -0.000094906 -0.000055134 -0.000002510 14 6 0.009068531 0.001825888 -0.000394402 15 1 0.000101449 -0.000015159 -0.000003147 16 1 -0.000133089 -0.000011190 0.000007047 ------------------------------------------------------------------- Cartesian Forces: Max 0.014111493 RMS 0.003462069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010280658 RMS 0.001454364 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.10D-06 DEPred=-2.12D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-03 DXNew= 2.4000D+00 2.6888D-02 Trust test= 9.89D-01 RLast= 8.96D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00686 0.01583 0.02152 0.02270 0.02320 Eigenvalues --- 0.02416 0.02702 0.02885 0.03336 0.03794 Eigenvalues --- 0.04437 0.04812 0.05721 0.07923 0.08292 Eigenvalues --- 0.10155 0.11139 0.11665 0.11928 0.13329 Eigenvalues --- 0.13998 0.14793 0.15563 0.15818 0.18214 Eigenvalues --- 0.18525 0.30194 0.32636 0.33949 0.36533 Eigenvalues --- 0.36547 0.36796 0.36965 0.36977 0.37040 Eigenvalues --- 0.41716 0.42185 0.43954 0.49505 0.52703 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.37409715D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20320 -0.15598 -0.05449 -0.01068 0.01795 Iteration 1 RMS(Cart)= 0.00054603 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000264 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00001 0.00001 -0.00003 -0.00002 2.03336 R2 2.60327 -0.00019 -0.00026 -0.00002 -0.00029 2.60298 R3 2.61635 0.00023 0.00021 0.00007 0.00028 2.61663 R4 2.02978 0.00042 0.00000 -0.00001 -0.00001 2.02977 R5 2.02720 -0.00003 0.00005 -0.00006 -0.00001 2.02718 R6 4.19200 -0.00484 0.00000 0.00000 0.00000 4.19200 R7 4.75586 -0.00144 -0.00085 0.00184 0.00100 4.75685 R8 4.99773 -0.00058 -0.00206 0.00224 0.00017 4.99790 R9 4.76640 -0.00248 -0.00051 -0.00150 -0.00202 4.76438 R10 2.03012 -0.00002 0.00000 -0.00004 -0.00004 2.03007 R11 2.02786 -0.00003 0.00000 -0.00008 -0.00008 2.02778 R12 4.15740 -0.01028 0.00000 0.00000 0.00000 4.15739 R13 4.75574 -0.00325 0.00137 0.00081 0.00219 4.75792 R14 2.03331 0.00000 0.00000 -0.00001 0.00000 2.03331 R15 2.61639 0.00022 0.00027 0.00001 0.00028 2.61668 R16 2.60325 -0.00023 -0.00026 0.00000 -0.00027 2.60299 R17 2.03003 0.00000 0.00002 0.00002 0.00004 2.03007 R18 2.02775 0.00046 0.00021 -0.00012 0.00008 2.02783 R19 2.02977 0.00000 0.00002 0.00001 0.00002 2.02980 R20 2.02699 0.00003 0.00004 0.00004 0.00008 2.02707 A1 2.06233 0.00015 0.00006 0.00000 0.00005 2.06238 A2 2.06000 -0.00024 -0.00018 -0.00002 -0.00020 2.05980 A3 2.12973 0.00010 0.00007 0.00012 0.00020 2.12992 A4 2.09780 0.00024 0.00001 0.00020 0.00021 2.09801 A5 2.09290 -0.00060 0.00024 0.00019 0.00044 2.09333 A6 1.54703 -0.00043 0.00043 0.00004 0.00047 1.54750 A7 2.00965 -0.00004 -0.00006 -0.00008 -0.00014 2.00951 A8 2.06767 0.00118 -0.00027 -0.00102 -0.00128 2.06639 A9 1.07136 -0.00128 0.00023 0.00067 0.00090 1.07227 A10 2.09322 -0.00030 -0.00017 0.00001 -0.00016 2.09306 A11 2.08823 0.00029 0.00005 -0.00005 0.00001 2.08823 A12 1.55292 -0.00007 -0.00029 0.00024 -0.00005 1.55287 A13 2.00615 0.00002 0.00014 0.00023 0.00037 2.00652 A14 1.48611 -0.00053 -0.00001 0.00000 -0.00001 1.48610 A15 2.08277 0.00047 0.00021 -0.00066 -0.00045 2.08232 A16 2.06017 0.00015 -0.00009 -0.00015 -0.00025 2.05992 A17 2.06241 -0.00021 0.00004 -0.00001 0.00003 2.06244 A18 2.12987 0.00008 0.00001 0.00015 0.00016 2.13003 A19 2.09331 -0.00004 -0.00004 -0.00001 -0.00005 2.09326 A20 2.08837 -0.00045 0.00000 -0.00003 -0.00003 2.08834 A21 2.00674 -0.00005 -0.00007 -0.00019 -0.00025 2.00649 A22 1.05905 -0.00361 -0.00061 -0.00037 -0.00098 1.05807 A23 1.54886 -0.00132 0.00046 -0.00054 -0.00008 1.54878 A24 1.48303 -0.00056 -0.00069 -0.00081 -0.00151 1.48152 A25 2.06068 0.00185 -0.00049 0.00119 0.00070 2.06138 A26 2.09817 0.00016 0.00003 0.00009 0.00012 2.09829 A27 2.09364 -0.00004 0.00037 -0.00002 0.00034 2.09398 A28 2.00925 -0.00007 -0.00012 0.00001 -0.00010 2.00915 A29 1.07607 -0.00175 0.00038 -0.00083 -0.00044 1.07563 A30 1.33287 -0.00144 0.00070 -0.00099 -0.00029 1.33258 D1 -0.24157 0.00006 0.00026 0.00018 0.00044 -0.24113 D2 -2.93664 0.00108 -0.00022 -0.00061 -0.00082 -2.93746 D3 1.20956 0.00015 -0.00026 0.00052 0.00026 1.20981 D4 -3.11233 0.00002 0.00053 -0.00026 0.00027 -3.11206 D5 0.47579 0.00104 0.00006 -0.00105 -0.00099 0.47480 D6 -1.66121 0.00011 0.00001 0.00008 0.00009 -1.66112 D7 0.25684 0.00020 0.00021 -0.00056 -0.00035 0.25649 D8 2.91987 0.00022 0.00029 -0.00004 0.00025 2.92012 D9 -1.20583 0.00083 0.00038 -0.00070 -0.00033 -1.20615 D10 3.12795 0.00030 -0.00002 -0.00012 -0.00015 3.12780 D11 -0.49221 0.00031 0.00006 0.00040 0.00045 -0.49176 D12 1.66528 0.00093 0.00014 -0.00026 -0.00012 1.66516 D13 -1.79553 0.00016 -0.00002 0.00045 0.00044 -1.79509 D14 1.77105 0.00105 -0.00048 -0.00036 -0.00084 1.77021 D15 0.05989 0.00002 0.00056 -0.00012 0.00043 0.06032 D16 2.01779 -0.00060 -0.00080 0.00013 -0.00067 2.01712 D17 -0.14085 -0.00001 -0.00129 0.00021 -0.00106 -0.14191 D18 2.01800 -0.00032 -0.00070 0.00008 -0.00061 2.01738 D19 -2.16239 0.00004 -0.00067 0.00030 -0.00037 -2.16275 D20 -0.14037 -0.00005 -0.00125 0.00006 -0.00120 -0.14157 D21 -2.01853 -0.00060 -0.00032 0.00042 0.00011 -2.01842 D22 2.16752 -0.00033 -0.00018 0.00044 0.00026 2.16778 D23 0.14358 -0.00013 -0.00037 0.00029 -0.00008 0.14350 D24 0.25482 0.00002 0.00002 0.00049 0.00050 0.25532 D25 2.91993 -0.00127 -0.00026 -0.00009 -0.00035 2.91958 D26 3.12761 0.00005 -0.00018 0.00042 0.00024 3.12785 D27 -0.49046 -0.00124 -0.00045 -0.00016 -0.00062 -0.49108 D28 1.21449 -0.00134 -0.00014 -0.00074 -0.00089 1.21361 D29 -0.24182 0.00011 0.00039 0.00053 0.00092 -0.24089 D30 -2.93864 -0.00001 -0.00030 0.00032 0.00002 -2.93862 D31 -1.65797 -0.00143 0.00007 -0.00065 -0.00058 -1.65855 D32 -3.11428 0.00002 0.00061 0.00062 0.00123 -3.11305 D33 0.47209 -0.00010 -0.00009 0.00041 0.00032 0.47241 D34 1.80918 0.00127 0.00022 0.00016 0.00038 1.80956 D35 -1.78630 0.00005 -0.00003 -0.00035 -0.00038 -1.78668 D36 0.05952 0.00005 0.00053 0.00000 0.00054 0.06005 D37 -0.29317 -0.00012 0.00066 -0.00001 0.00066 -0.29252 D38 -1.79365 0.00049 0.00002 -0.00014 -0.00013 -1.79378 D39 -2.14634 0.00031 0.00015 -0.00015 -0.00001 -2.14635 D40 1.77110 0.00032 -0.00067 -0.00036 -0.00104 1.77006 D41 1.41840 0.00015 -0.00054 -0.00037 -0.00091 1.41749 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002413 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-6.597294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408098 0.453220 0.047546 2 1 0 0.315776 1.524422 0.089958 3 6 0 0.368982 -0.250118 1.231237 4 1 0 0.472371 0.263671 2.168805 5 1 0 0.643384 -1.287044 1.247188 6 6 0 0.244511 -0.165621 -1.180282 7 1 0 0.268530 0.417904 -2.081931 8 1 0 0.528185 -1.193731 -1.298487 9 6 0 -1.960156 -1.302010 0.097305 10 1 0 -1.871273 -2.373400 0.053050 11 6 0 -1.911309 -0.595426 -1.092530 12 1 0 -2.024672 -1.111806 -2.027702 13 1 0 -2.198702 0.438337 -1.108271 14 6 0 -1.804179 -0.686518 1.319675 15 1 0 -1.821170 -1.266892 2.223343 16 1 0 -2.067806 0.346613 1.437057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 C 1.377440 2.110531 0.000000 4 H 2.130681 2.436312 1.074105 0.000000 5 H 2.126739 3.057916 1.072738 1.812000 0.000000 6 C 1.384662 2.115381 2.416208 3.384169 2.703572 7 H 2.134338 2.437974 3.381336 4.258415 3.759042 8 H 2.130417 3.059616 2.704673 3.761549 2.549988 9 C 2.948208 3.628862 2.795919 3.558041 2.846203 10 H 3.631163 4.469627 3.303815 4.113786 2.988249 11 C 2.789100 3.294229 3.273967 4.129926 3.532573 12 H 3.560102 4.112405 4.134340 5.073247 4.227781 13 H 2.851586 2.989638 3.541225 4.231356 4.074626 14 C 2.794903 3.300708 2.218310 2.608939 2.521200 15 H 3.558443 4.112093 2.610531 2.757885 2.650907 16 H 2.841163 2.980500 2.517219 2.644776 3.171031 6 7 8 9 10 6 C 0.000000 7 H 1.074267 0.000000 8 H 1.073057 1.810683 0.000000 9 C 2.790012 3.560087 2.855136 0.000000 10 H 3.297262 4.114400 2.995943 1.075982 0.000000 11 C 2.199999 2.599511 2.520222 1.384685 2.115455 12 H 2.600495 2.757124 2.656228 2.134477 2.438172 13 H 2.517785 2.652483 3.183668 2.130522 3.059697 14 C 3.273874 4.133618 3.542875 1.377442 2.110548 15 H 4.130920 5.073537 4.234160 2.130866 2.436604 16 H 3.529825 4.224551 4.073700 2.127083 3.058197 11 12 13 14 15 11 C 0.000000 12 H 1.074265 0.000000 13 H 1.073084 1.810685 0.000000 14 C 2.416300 3.381482 2.704787 0.000000 15 H 3.384377 4.258738 3.761648 1.074123 0.000000 16 H 2.703838 3.759441 2.550342 1.072678 1.811760 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 1.441547 0.001723 -0.306377 2 1 0 1.801692 0.000659 -1.320324 3 6 0 1.080089 1.207011 0.253952 4 1 0 1.361083 2.129123 -0.219814 5 1 0 0.898062 1.273780 1.309023 6 6 0 1.070386 -1.209177 0.253310 7 1 0 1.360326 -2.129292 -0.219315 8 1 0 0.904254 -1.276200 1.311308 9 6 0 -1.442382 0.002186 0.305905 10 1 0 -1.805678 0.001253 1.318699 11 6 0 -1.070554 -1.208888 -0.253020 12 1 0 -1.361759 -2.128991 0.218845 13 1 0 -0.901658 -1.275954 -1.310604 14 6 0 -1.079376 1.207396 -0.253598 15 1 0 -1.361673 2.129747 0.218965 16 1 0 -0.892910 1.274372 -1.307818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600686 3.6457385 2.3227818 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 227.5133897952 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000038 -0.000088 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614831124 A.U. after 9 cycles NFock= 9 Conv=0.23D-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 -0.000029046 -0.000009380 -0.000057756 2 1 0.000019395 -0.000002506 0.000003888 3 6 -0.008862505 -0.001803312 0.000361516 4 1 0.000012374 -0.000004196 0.000008505 5 1 -0.000118577 -0.000003458 0.000030194 6 6 -0.014030466 -0.002725445 0.000581861 7 1 0.000038127 -0.000016996 -0.000001455 8 1 -0.000066697 -0.000010441 0.000015936 9 6 0.000003039 0.000029662 -0.000060583 10 1 0.000001068 -0.000003336 0.000009132 11 6 0.014119382 0.002813908 -0.000547790 12 1 -0.000021639 0.000004701 0.000010936 13 1 -0.000032637 -0.000058182 0.000013840 14 6 0.009024606 0.001841284 -0.000322783 15 1 0.000044132 -0.000022574 -0.000019756 16 1 -0.000100555 -0.000029728 -0.000025685 ------------------------------------------------------------------- Cartesian Forces: Max 0.014119382 RMS 0.003473445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010286365 RMS 0.001452007 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -9.43D-07 DEPred=-6.60D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.70D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00731 0.01637 0.01744 0.02257 0.02309 Eigenvalues --- 0.02395 0.02642 0.02793 0.03012 0.03771 Eigenvalues --- 0.04210 0.04585 0.05640 0.07073 0.08152 Eigenvalues --- 0.10148 0.11199 0.11707 0.12158 0.13339 Eigenvalues --- 0.14064 0.14876 0.15666 0.15826 0.18250 Eigenvalues --- 0.18549 0.30189 0.32754 0.33968 0.36532 Eigenvalues --- 0.36551 0.36814 0.36959 0.36990 0.37058 Eigenvalues --- 0.41846 0.43228 0.45676 0.49506 0.53209 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.23935037D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07559 -1.20263 0.07966 0.04849 -0.00111 Iteration 1 RMS(Cart)= 0.00077216 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00000 -0.00003 0.00001 -0.00002 2.03334 R2 2.60298 -0.00016 -0.00014 0.00001 -0.00012 2.60286 R3 2.61663 0.00017 0.00014 -0.00009 0.00005 2.61668 R4 2.02977 0.00042 -0.00001 0.00000 -0.00001 2.02976 R5 2.02718 -0.00004 -0.00004 0.00003 -0.00001 2.02717 R6 4.19200 -0.00480 0.00000 0.00000 -0.00001 4.19199 R7 4.75685 -0.00145 0.00134 0.00090 0.00223 4.75909 R8 4.99790 -0.00057 0.00078 0.00199 0.00277 5.00067 R9 4.76438 -0.00244 -0.00153 -0.00134 -0.00286 4.76152 R10 2.03007 -0.00001 -0.00006 0.00001 -0.00005 2.03002 R11 2.02778 -0.00001 -0.00010 0.00004 -0.00006 2.02773 R12 4.15739 -0.01029 0.00000 0.00000 0.00000 4.15740 R13 4.75792 -0.00331 0.00195 -0.00012 0.00183 4.75976 R14 2.03331 0.00000 -0.00001 0.00003 0.00003 2.03334 R15 2.61668 0.00015 0.00014 -0.00009 0.00006 2.61673 R16 2.60299 -0.00020 -0.00013 -0.00003 -0.00017 2.60282 R17 2.03007 -0.00001 0.00003 -0.00003 0.00000 2.03007 R18 2.02783 0.00048 -0.00006 0.00010 0.00004 2.02788 R19 2.02980 -0.00001 0.00001 -0.00002 -0.00001 2.02979 R20 2.02707 0.00001 0.00005 0.00003 0.00008 2.02715 A1 2.06238 0.00015 0.00002 0.00004 0.00005 2.06244 A2 2.05980 -0.00022 -0.00013 0.00013 0.00001 2.05981 A3 2.12992 0.00008 0.00021 -0.00016 0.00005 2.12997 A4 2.09801 0.00022 0.00018 -0.00005 0.00013 2.09814 A5 2.09333 -0.00060 0.00037 -0.00002 0.00035 2.09369 A6 1.54750 -0.00044 0.00036 0.00022 0.00058 1.54808 A7 2.00951 -0.00002 -0.00017 0.00007 -0.00010 2.00941 A8 2.06639 0.00119 -0.00103 -0.00083 -0.00186 2.06453 A9 1.07227 -0.00128 0.00068 0.00060 0.00128 1.07354 A10 2.09306 -0.00030 -0.00001 0.00002 0.00001 2.09307 A11 2.08823 0.00029 -0.00004 -0.00001 -0.00005 2.08819 A12 1.55287 -0.00006 -0.00006 0.00028 0.00023 1.55310 A13 2.00652 0.00000 0.00036 -0.00007 0.00029 2.00680 A14 1.48610 -0.00052 0.00021 0.00031 0.00052 1.48662 A15 2.08232 0.00048 -0.00082 -0.00045 -0.00127 2.08106 A16 2.05992 0.00017 -0.00020 0.00017 -0.00002 2.05989 A17 2.06244 -0.00021 -0.00002 -0.00002 -0.00003 2.06241 A18 2.13003 0.00006 0.00018 -0.00018 0.00000 2.13003 A19 2.09326 -0.00006 0.00001 -0.00006 -0.00005 2.09321 A20 2.08834 -0.00045 -0.00005 0.00010 0.00004 2.08838 A21 2.00649 -0.00004 -0.00025 0.00010 -0.00015 2.00633 A22 1.05807 -0.00359 -0.00088 0.00005 -0.00082 1.05725 A23 1.54878 -0.00131 -0.00018 -0.00009 -0.00027 1.54850 A24 1.48152 -0.00053 -0.00140 -0.00009 -0.00149 1.48003 A25 2.06138 0.00182 0.00085 0.00067 0.00152 2.06290 A26 2.09829 0.00014 0.00011 -0.00022 -0.00010 2.09818 A27 2.09398 -0.00004 0.00020 -0.00024 -0.00004 2.09394 A28 2.00915 -0.00006 -0.00001 0.00023 0.00022 2.00937 A29 1.07563 -0.00172 -0.00060 -0.00040 -0.00100 1.07463 A30 1.33258 -0.00141 -0.00050 -0.00051 -0.00101 1.33156 D1 -0.24113 0.00006 0.00052 -0.00003 0.00050 -0.24063 D2 -2.93746 0.00108 -0.00043 -0.00004 -0.00047 -2.93793 D3 1.20981 0.00016 0.00045 0.00081 0.00126 1.21108 D4 -3.11206 0.00003 0.00013 -0.00010 0.00003 -3.11203 D5 0.47480 0.00105 -0.00082 -0.00012 -0.00094 0.47386 D6 -1.66112 0.00012 0.00006 0.00074 0.00079 -1.66032 D7 0.25649 0.00023 -0.00031 -0.00004 -0.00035 0.25614 D8 2.92012 0.00020 0.00052 -0.00021 0.00031 2.92042 D9 -1.20615 0.00084 -0.00052 -0.00056 -0.00108 -1.20724 D10 3.12780 0.00031 0.00010 0.00002 0.00012 3.12792 D11 -0.49176 0.00028 0.00093 -0.00015 0.00078 -0.49098 D12 1.66516 0.00093 -0.00011 -0.00050 -0.00061 1.66455 D13 -1.79509 0.00016 0.00036 0.00016 0.00052 -1.79458 D14 1.77021 0.00107 -0.00062 0.00017 -0.00045 1.76976 D15 0.06032 0.00002 0.00034 -0.00018 0.00015 0.06048 D16 2.01712 -0.00059 -0.00052 0.00024 -0.00028 2.01684 D17 -0.14191 0.00000 -0.00085 0.00040 -0.00045 -0.14236 D18 2.01738 -0.00030 -0.00057 0.00017 -0.00040 2.01698 D19 -2.16275 0.00003 -0.00033 -0.00003 -0.00036 -2.16311 D20 -0.14157 -0.00004 -0.00098 0.00029 -0.00068 -0.14225 D21 -2.01842 -0.00061 0.00010 -0.00023 -0.00013 -2.01855 D22 2.16778 -0.00035 0.00012 -0.00020 -0.00008 2.16770 D23 0.14350 -0.00013 -0.00027 -0.00021 -0.00048 0.14301 D24 0.25532 0.00002 0.00050 0.00004 0.00055 0.25587 D25 2.91958 -0.00127 -0.00025 0.00039 0.00014 2.91971 D26 3.12785 0.00005 0.00036 -0.00008 0.00028 3.12813 D27 -0.49108 -0.00124 -0.00040 0.00026 -0.00013 -0.49121 D28 1.21361 -0.00132 -0.00085 -0.00035 -0.00120 1.21241 D29 -0.24089 0.00009 0.00089 -0.00021 0.00068 -0.24021 D30 -2.93862 -0.00002 0.00012 0.00031 0.00043 -2.93818 D31 -1.65855 -0.00140 -0.00068 -0.00026 -0.00093 -1.65948 D32 -3.11305 0.00000 0.00107 -0.00012 0.00095 -3.11211 D33 0.47241 -0.00010 0.00029 0.00041 0.00070 0.47311 D34 1.80956 0.00127 0.00028 -0.00015 0.00013 1.80970 D35 -1.78668 0.00005 -0.00037 0.00014 -0.00023 -1.78692 D36 0.06005 0.00005 0.00044 -0.00010 0.00033 0.06039 D37 -0.29252 -0.00012 0.00055 -0.00005 0.00050 -0.29202 D38 -1.79378 0.00049 -0.00010 -0.00031 -0.00041 -1.79420 D39 -2.14635 0.00032 0.00001 -0.00026 -0.00025 -2.14660 D40 1.77006 0.00034 -0.00087 0.00030 -0.00057 1.76949 D41 1.41749 0.00017 -0.00076 0.00035 -0.00041 1.41708 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003060 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-5.423479D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408426 0.453231 0.047479 2 1 0 0.317186 1.524523 0.089679 3 6 0 0.368876 -0.249841 1.231237 4 1 0 0.472518 0.263933 2.168782 5 1 0 0.641764 -1.287155 1.247589 6 6 0 0.244497 -0.165684 -1.180297 7 1 0 0.268997 0.417674 -2.082010 8 1 0 0.526897 -1.194157 -1.298117 9 6 0 -1.959714 -1.301937 0.097244 10 1 0 -1.869758 -2.373246 0.052843 11 6 0 -1.911392 -0.595142 -1.092520 12 1 0 -2.024616 -1.111490 -2.027726 13 1 0 -2.199684 0.438396 -1.108195 14 6 0 -1.804227 -0.686527 1.319619 15 1 0 -1.819930 -1.267233 2.223091 16 1 0 -2.069270 0.346256 1.437263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.377374 2.110496 0.000000 4 H 2.130697 2.436367 1.074103 0.000000 5 H 2.126889 3.058045 1.072732 1.811937 0.000000 6 C 1.384689 2.115400 2.416205 3.384213 2.703729 7 H 2.134345 2.437964 3.381295 4.258438 3.759206 8 H 2.130388 3.059603 2.704503 3.761433 2.549993 9 C 2.948080 3.629491 2.795564 3.557944 2.844503 10 H 3.630306 4.469528 3.302869 4.113170 2.985759 11 C 2.789308 3.295016 3.273943 4.130028 3.531799 12 H 3.560130 4.112907 4.134258 5.073278 4.227072 13 H 2.852725 2.991523 3.541768 4.231983 4.074442 14 C 2.795214 3.301801 2.218307 2.609218 2.519686 15 H 3.557928 4.112495 2.609546 2.757305 2.648006 16 H 2.842872 2.983198 2.518400 2.646239 3.170759 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.073027 1.810800 0.000000 9 C 2.789575 3.559967 2.853398 0.000000 10 H 3.296063 4.113526 2.993209 1.075995 0.000000 11 C 2.199999 2.599804 2.519195 1.384715 2.115477 12 H 2.600300 2.757163 2.655067 2.134475 2.438191 13 H 2.518756 2.653890 3.183637 2.130594 3.059769 14 C 3.273855 4.133836 3.541803 1.377355 2.110459 15 H 4.130171 5.073108 4.232239 2.130720 2.436335 16 H 3.530895 4.225858 4.073728 2.127015 3.058122 11 12 13 14 15 11 C 0.000000 12 H 1.074265 0.000000 13 H 1.073107 1.810617 0.000000 14 C 2.416247 3.381403 2.704832 0.000000 15 H 3.384280 4.258592 3.761762 1.074117 0.000000 16 H 2.703878 3.759411 2.550461 1.072720 1.811917 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 1.441775 0.001549 -0.306210 2 1 0 1.802951 0.000263 -1.319778 3 6 0 1.080143 1.206920 0.253665 4 1 0 1.361449 2.128985 -0.220002 5 1 0 0.896569 1.274074 1.308438 6 6 0 1.070155 -1.209264 0.253426 7 1 0 1.360379 -2.129453 -0.218820 8 1 0 0.902692 -1.275911 1.311208 9 6 0 -1.442026 0.002307 0.306052 10 1 0 -1.804314 0.001333 1.319221 11 6 0 -1.070702 -1.208778 -0.253257 12 1 0 -1.361856 -2.128871 0.218659 13 1 0 -0.902721 -1.275852 -1.311010 14 6 0 -1.079385 1.207453 -0.253607 15 1 0 -1.360559 2.129720 0.219778 16 1 0 -0.894347 1.274594 -1.308112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601274 3.6459370 2.3228862 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 227.5170453962 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000003 0.000046 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614831827 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 -0.000001386 -0.000002070 -0.000083849 2 1 0.000016271 0.000000872 0.000008498 3 6 -0.008913075 -0.001836980 0.000404674 4 1 0.000010344 0.000007292 0.000004514 5 1 -0.000038906 0.000025040 0.000001483 6 6 -0.014124764 -0.002736443 0.000625606 7 1 0.000043312 -0.000023222 -0.000021144 8 1 -0.000000569 -0.000000951 -0.000012289 9 6 -0.000026054 0.000017458 -0.000104096 10 1 0.000001194 0.000002820 0.000001184 11 6 0.014093478 0.002801982 -0.000559382 12 1 -0.000015937 -0.000002211 0.000009476 13 1 0.000008815 -0.000055902 0.000029907 14 6 0.008987098 0.001851246 -0.000280693 15 1 -0.000008212 -0.000006064 -0.000007203 16 1 -0.000031609 -0.000042868 -0.000016687 ------------------------------------------------------------------- Cartesian Forces: Max 0.014124764 RMS 0.003480499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010269252 RMS 0.001448605 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -7.03D-07 DEPred=-5.42D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.27D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00687 0.01364 0.01708 0.02246 0.02311 Eigenvalues --- 0.02405 0.02622 0.02765 0.02951 0.03796 Eigenvalues --- 0.04165 0.04560 0.05784 0.06605 0.08178 Eigenvalues --- 0.10170 0.11169 0.11790 0.11973 0.13336 Eigenvalues --- 0.14085 0.14880 0.15630 0.15889 0.18378 Eigenvalues --- 0.18710 0.30192 0.32533 0.33984 0.36533 Eigenvalues --- 0.36554 0.36844 0.36959 0.36996 0.37068 Eigenvalues --- 0.41971 0.43439 0.45327 0.49637 0.52904 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.08967167D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49469 -0.74312 0.14009 0.09983 0.00852 Iteration 1 RMS(Cart)= 0.00031439 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 -0.00001 0.00000 -0.00001 2.03333 R2 2.60286 -0.00014 0.00011 0.00002 0.00014 2.60299 R3 2.61668 0.00018 -0.00012 0.00003 -0.00009 2.61659 R4 2.02976 0.00042 0.00001 0.00002 0.00002 2.02978 R5 2.02717 -0.00006 -0.00001 -0.00006 -0.00007 2.02710 R6 4.19199 -0.00478 0.00000 0.00000 0.00000 4.19199 R7 4.75909 -0.00147 0.00096 0.00006 0.00102 4.76010 R8 5.00067 -0.00059 0.00162 0.00010 0.00173 5.00239 R9 4.76152 -0.00238 -0.00062 -0.00040 -0.00101 4.76050 R10 2.03002 0.00001 -0.00001 0.00002 0.00001 2.03003 R11 2.02773 0.00000 -0.00001 0.00000 -0.00001 2.02772 R12 4.15740 -0.01027 0.00000 0.00000 0.00000 4.15740 R13 4.75976 -0.00334 0.00004 0.00013 0.00017 4.75993 R14 2.03334 0.00000 0.00001 -0.00001 0.00000 2.03333 R15 2.61673 0.00014 -0.00013 0.00000 -0.00013 2.61660 R16 2.60282 -0.00015 0.00007 0.00010 0.00017 2.60299 R17 2.03007 -0.00001 -0.00002 0.00002 0.00000 2.03006 R18 2.02788 0.00048 -0.00006 -0.00005 -0.00011 2.02777 R19 2.02979 0.00000 -0.00002 0.00001 -0.00001 2.02978 R20 2.02715 0.00000 0.00000 -0.00006 -0.00005 2.02709 A1 2.06244 0.00014 -0.00001 -0.00004 -0.00005 2.06238 A2 2.05981 -0.00022 0.00009 0.00000 0.00010 2.05990 A3 2.12997 0.00009 -0.00002 0.00006 0.00004 2.13001 A4 2.09814 0.00022 -0.00001 0.00000 -0.00002 2.09812 A5 2.09369 -0.00061 0.00003 0.00001 0.00004 2.09372 A6 1.54808 -0.00046 0.00007 0.00016 0.00023 1.54831 A7 2.00941 -0.00002 -0.00002 0.00001 0.00000 2.00940 A8 2.06453 0.00121 -0.00044 -0.00023 -0.00067 2.06386 A9 1.07354 -0.00130 0.00027 0.00017 0.00045 1.07399 A10 2.09307 -0.00030 0.00012 0.00003 0.00014 2.09321 A11 2.08819 0.00030 -0.00004 0.00000 -0.00004 2.08814 A12 1.55310 -0.00007 0.00014 -0.00003 0.00011 1.55321 A13 2.00680 -0.00002 0.00002 -0.00018 -0.00017 2.00664 A14 1.48662 -0.00052 0.00035 0.00026 0.00061 1.48723 A15 2.08106 0.00053 -0.00064 0.00013 -0.00052 2.08054 A16 2.05989 0.00016 0.00007 -0.00008 0.00000 2.05989 A17 2.06241 -0.00021 -0.00004 0.00000 -0.00003 2.06237 A18 2.13003 0.00006 -0.00003 0.00005 0.00002 2.13005 A19 2.09321 -0.00006 -0.00004 0.00008 0.00003 2.09325 A20 2.08838 -0.00046 -0.00002 -0.00013 -0.00015 2.08823 A21 2.00633 -0.00002 -0.00002 0.00006 0.00004 2.00638 A22 1.05725 -0.00357 -0.00002 -0.00006 -0.00008 1.05717 A23 1.54850 -0.00130 -0.00018 0.00007 -0.00012 1.54839 A24 1.48003 -0.00050 -0.00018 0.00001 -0.00018 1.47986 A25 2.06290 0.00179 0.00062 0.00007 0.00069 2.06359 A26 2.09818 0.00015 -0.00009 0.00002 -0.00007 2.09811 A27 2.09394 -0.00003 -0.00020 -0.00001 -0.00021 2.09373 A28 2.00937 -0.00008 0.00018 -0.00007 0.00011 2.00948 A29 1.07463 -0.00170 -0.00043 -0.00003 -0.00046 1.07417 A30 1.33156 -0.00139 -0.00053 0.00002 -0.00051 1.33105 D1 -0.24063 0.00005 0.00012 0.00008 0.00020 -0.24043 D2 -2.93793 0.00109 0.00014 0.00003 0.00017 -2.93776 D3 1.21108 0.00014 0.00061 0.00020 0.00081 1.21189 D4 -3.11203 0.00002 -0.00016 0.00000 -0.00016 -3.11219 D5 0.47386 0.00106 -0.00014 -0.00005 -0.00019 0.47367 D6 -1.66032 0.00011 0.00033 0.00012 0.00045 -1.65987 D7 0.25614 0.00023 -0.00008 0.00009 0.00000 0.25614 D8 2.92042 0.00016 0.00013 -0.00033 -0.00019 2.92023 D9 -1.20724 0.00085 -0.00056 -0.00019 -0.00076 -1.20799 D10 3.12792 0.00032 0.00018 0.00016 0.00034 3.12826 D11 -0.49098 0.00024 0.00040 -0.00025 0.00015 -0.49083 D12 1.66455 0.00094 -0.00029 -0.00012 -0.00042 1.66413 D13 -1.79458 0.00016 0.00009 0.00003 0.00012 -1.79446 D14 1.76976 0.00108 0.00011 -0.00002 0.00009 1.76985 D15 0.06048 0.00001 -0.00013 0.00007 -0.00006 0.06042 D16 2.01684 -0.00060 0.00020 -0.00014 0.00005 2.01689 D17 -0.14236 0.00001 0.00027 -0.00017 0.00009 -0.14227 D18 2.01698 -0.00030 0.00005 -0.00014 -0.00009 2.01689 D19 -2.16311 0.00004 -0.00001 -0.00013 -0.00014 -2.16325 D20 -0.14225 -0.00003 0.00019 -0.00020 0.00000 -0.14225 D21 -2.01855 -0.00062 -0.00004 -0.00014 -0.00017 -2.01873 D22 2.16770 -0.00036 -0.00012 -0.00015 -0.00027 2.16743 D23 0.14301 -0.00013 -0.00022 -0.00011 -0.00033 0.14268 D24 0.25587 0.00002 0.00033 -0.00001 0.00032 0.25619 D25 2.91971 -0.00127 0.00014 0.00002 0.00016 2.91987 D26 3.12813 0.00004 0.00035 -0.00010 0.00024 3.12837 D27 -0.49121 -0.00124 0.00016 -0.00008 0.00008 -0.49113 D28 1.21241 -0.00129 -0.00024 -0.00006 -0.00030 1.21210 D29 -0.24021 0.00007 0.00007 -0.00011 -0.00004 -0.24025 D30 -2.93818 -0.00002 0.00031 0.00007 0.00037 -2.93781 D31 -1.65948 -0.00137 -0.00028 0.00005 -0.00023 -1.65972 D32 -3.11211 -0.00002 0.00003 0.00000 0.00004 -3.11207 D33 0.47311 -0.00010 0.00027 0.00017 0.00045 0.47356 D34 1.80970 0.00128 -0.00004 0.00004 -0.00001 1.80969 D35 -1.78692 0.00005 -0.00023 0.00007 -0.00016 -1.78708 D36 0.06039 0.00004 -0.00007 0.00009 0.00002 0.06041 D37 -0.29202 -0.00013 -0.00005 0.00013 0.00008 -0.29193 D38 -1.79420 0.00049 -0.00014 -0.00005 -0.00019 -1.79439 D39 -2.14660 0.00032 -0.00012 0.00000 -0.00013 -2.14673 D40 1.76949 0.00035 0.00014 0.00009 0.00023 1.76972 D41 1.41708 0.00018 0.00016 0.00014 0.00030 1.41738 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001512 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-1.098276D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3774 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3847 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0741 -DE/DX = 0.0004 ! ! R5 R(3,5) 1.0727 -DE/DX = -0.0001 ! ! R6 R(3,14) 2.2183 -DE/DX = -0.0048 ! ! R7 R(3,16) 2.5184 -DE/DX = -0.0015 ! ! R8 R(4,16) 2.6462 -DE/DX = -0.0006 ! ! R9 R(5,14) 2.5197 -DE/DX = -0.0024 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.073 -DE/DX = 0.0 ! ! R12 R(6,11) 2.2 -DE/DX = -0.0103 ! ! R13 R(6,13) 2.5188 -DE/DX = -0.0033 ! ! R14 R(9,10) 1.076 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3847 -DE/DX = 0.0001 ! ! R16 R(9,14) 1.3774 -DE/DX = -0.0001 ! ! R17 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0731 -DE/DX = 0.0005 ! ! R19 R(14,15) 1.0741 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1688 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 118.0182 -DE/DX = -0.0002 ! ! A3 A(3,1,6) 122.0384 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 120.2143 -DE/DX = 0.0002 ! ! A5 A(1,3,5) 119.9595 -DE/DX = -0.0006 ! ! A6 A(1,3,16) 88.6985 -DE/DX = -0.0005 ! ! A7 A(4,3,5) 115.1307 -DE/DX = 0.0 ! ! A8 A(5,3,16) 118.2887 -DE/DX = 0.0012 ! ! A9 A(3,5,14) 61.5095 -DE/DX = -0.0013 ! ! A10 A(1,6,7) 119.9241 -DE/DX = -0.0003 ! ! A11 A(1,6,8) 119.6443 -DE/DX = 0.0003 ! ! A12 A(1,6,13) 88.9859 -DE/DX = -0.0001 ! ! A13 A(7,6,8) 114.9814 -DE/DX = 0.0 ! ! A14 A(7,6,13) 85.1769 -DE/DX = -0.0005 ! ! A15 A(8,6,13) 119.2359 -DE/DX = 0.0005 ! ! A16 A(10,9,11) 118.0233 -DE/DX = 0.0002 ! ! A17 A(10,9,14) 118.1671 -DE/DX = -0.0002 ! ! A18 A(11,9,14) 122.0415 -DE/DX = 0.0001 ! ! A19 A(9,11,12) 119.9323 -DE/DX = -0.0001 ! ! A20 A(9,11,13) 119.6553 -DE/DX = -0.0005 ! ! A21 A(12,11,13) 114.9545 -DE/DX = 0.0 ! ! A22 A(6,13,11) 60.576 -DE/DX = -0.0036 ! ! A23 A(5,14,9) 88.7227 -DE/DX = -0.0013 ! ! A24 A(5,14,15) 84.7997 -DE/DX = -0.0005 ! ! A25 A(5,14,16) 118.1956 -DE/DX = 0.0018 ! ! A26 A(9,14,15) 120.217 -DE/DX = 0.0002 ! ! A27 A(9,14,16) 119.9741 -DE/DX = 0.0 ! ! A28 A(15,14,16) 115.1285 -DE/DX = -0.0001 ! ! A29 A(3,16,14) 61.5717 -DE/DX = -0.0017 ! ! A30 A(4,16,14) 76.293 -DE/DX = -0.0014 ! ! D1 D(2,1,3,4) -13.7872 -DE/DX = 0.0001 ! ! D2 D(2,1,3,5) -168.3309 -DE/DX = 0.0011 ! ! D3 D(2,1,3,16) 69.3895 -DE/DX = 0.0001 ! ! D4 D(6,1,3,4) -178.3062 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 27.1502 -DE/DX = 0.0011 ! ! D6 D(6,1,3,16) -95.1294 -DE/DX = 0.0001 ! ! D7 D(2,1,6,7) 14.6756 -DE/DX = 0.0002 ! ! D8 D(2,1,6,8) 167.3279 -DE/DX = 0.0002 ! ! D9 D(2,1,6,13) -69.1696 -DE/DX = 0.0009 ! ! D10 D(3,1,6,7) 179.2168 -DE/DX = 0.0003 ! ! D11 D(3,1,6,8) -28.1309 -DE/DX = 0.0002 ! ! D12 D(3,1,6,13) 95.3716 -DE/DX = 0.0009 ! ! D13 D(1,3,5,14) -102.8216 -DE/DX = 0.0002 ! ! D14 D(4,3,5,14) 101.3999 -DE/DX = 0.0011 ! ! D15 D(16,3,5,14) 3.4651 -DE/DX = 0.0 ! ! D16 D(1,3,16,14) 115.5564 -DE/DX = -0.0006 ! ! D17 D(5,3,16,14) -8.1568 -DE/DX = 0.0 ! ! D18 D(3,5,14,9) 115.5647 -DE/DX = -0.0003 ! ! D19 D(3,5,14,15) -123.9371 -DE/DX = 0.0 ! ! D20 D(3,5,14,16) -8.1503 -DE/DX = 0.0 ! ! D21 D(1,6,13,11) -115.6545 -DE/DX = -0.0006 ! ! D22 D(7,6,13,11) 124.2001 -DE/DX = -0.0004 ! ! D23 D(8,6,13,11) 8.1939 -DE/DX = -0.0001 ! ! D24 D(10,9,11,12) 14.6602 -DE/DX = 0.0 ! ! D25 D(10,9,11,13) 167.2873 -DE/DX = -0.0013 ! ! D26 D(14,9,11,12) 179.2287 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) -28.1442 -DE/DX = -0.0012 ! ! D28 D(10,9,14,5) 69.4658 -DE/DX = -0.0013 ! ! D29 D(10,9,14,15) -13.7633 -DE/DX = 0.0001 ! ! D30 D(10,9,14,16) -168.3454 -DE/DX = 0.0 ! ! D31 D(11,9,14,5) -95.0815 -DE/DX = -0.0014 ! ! D32 D(11,9,14,15) -178.3105 -DE/DX = 0.0 ! ! D33 D(11,9,14,16) 27.1073 -DE/DX = -0.0001 ! ! D34 D(9,11,13,6) 103.6879 -DE/DX = 0.0013 ! ! D35 D(12,11,13,6) -102.3829 -DE/DX = 0.0 ! ! D36 D(5,14,16,3) 3.4601 -DE/DX = 0.0 ! ! D37 D(5,14,16,4) -16.7314 -DE/DX = -0.0001 ! ! D38 D(9,14,16,3) -102.7999 -DE/DX = 0.0005 ! ! D39 D(9,14,16,4) -122.9913 -DE/DX = 0.0003 ! ! D40 D(15,14,16,3) 101.3842 -DE/DX = 0.0004 ! ! D41 D(15,14,16,4) 81.1927 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408426 0.453231 0.047479 2 1 0 0.317186 1.524523 0.089679 3 6 0 0.368876 -0.249841 1.231237 4 1 0 0.472518 0.263933 2.168782 5 1 0 0.641764 -1.287155 1.247589 6 6 0 0.244497 -0.165684 -1.180297 7 1 0 0.268997 0.417674 -2.082010 8 1 0 0.526897 -1.194157 -1.298117 9 6 0 -1.959714 -1.301937 0.097244 10 1 0 -1.869758 -2.373246 0.052843 11 6 0 -1.911392 -0.595142 -1.092520 12 1 0 -2.024616 -1.111490 -2.027726 13 1 0 -2.199684 0.438396 -1.108195 14 6 0 -1.804227 -0.686527 1.319619 15 1 0 -1.819930 -1.267233 2.223091 16 1 0 -2.069270 0.346256 1.437263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.377374 2.110496 0.000000 4 H 2.130697 2.436367 1.074103 0.000000 5 H 2.126889 3.058045 1.072732 1.811937 0.000000 6 C 1.384689 2.115400 2.416205 3.384213 2.703729 7 H 2.134345 2.437964 3.381295 4.258438 3.759206 8 H 2.130388 3.059603 2.704503 3.761433 2.549993 9 C 2.948080 3.629491 2.795564 3.557944 2.844503 10 H 3.630306 4.469528 3.302869 4.113170 2.985759 11 C 2.789308 3.295016 3.273943 4.130028 3.531799 12 H 3.560130 4.112907 4.134258 5.073278 4.227072 13 H 2.852725 2.991523 3.541768 4.231983 4.074442 14 C 2.795214 3.301801 2.218307 2.609218 2.519686 15 H 3.557928 4.112495 2.609546 2.757305 2.648006 16 H 2.842872 2.983198 2.518400 2.646239 3.170759 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.073027 1.810800 0.000000 9 C 2.789575 3.559967 2.853398 0.000000 10 H 3.296063 4.113526 2.993209 1.075995 0.000000 11 C 2.199999 2.599804 2.519195 1.384715 2.115477 12 H 2.600300 2.757163 2.655067 2.134475 2.438191 13 H 2.518756 2.653890 3.183637 2.130594 3.059769 14 C 3.273855 4.133836 3.541803 1.377355 2.110459 15 H 4.130171 5.073108 4.232239 2.130720 2.436335 16 H 3.530895 4.225858 4.073728 2.127015 3.058122 11 12 13 14 15 11 C 0.000000 12 H 1.074265 0.000000 13 H 1.073107 1.810617 0.000000 14 C 2.416247 3.381403 2.704832 0.000000 15 H 3.384280 4.258592 3.761762 1.074117 0.000000 16 H 2.703878 3.759411 2.550461 1.072720 1.811917 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 1.441775 0.001549 -0.306210 2 1 0 1.802951 0.000263 -1.319778 3 6 0 1.080143 1.206920 0.253665 4 1 0 1.361449 2.128985 -0.220002 5 1 0 0.896569 1.274074 1.308438 6 6 0 1.070155 -1.209264 0.253426 7 1 0 1.360379 -2.129453 -0.218820 8 1 0 0.902692 -1.275911 1.311208 9 6 0 -1.442026 0.002307 0.306052 10 1 0 -1.804314 0.001333 1.319221 11 6 0 -1.070702 -1.208778 -0.253257 12 1 0 -1.361856 -2.128871 0.218659 13 1 0 -0.902721 -1.275852 -1.311010 14 6 0 -1.079385 1.207453 -0.253607 15 1 0 -1.360559 2.129720 0.219778 16 1 0 -0.894347 1.274594 -1.308112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601274 3.6459370 2.3228862 ********************************************************************** 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 -- -11.17099 -11.17023 -11.16941 -11.16874 -11.15305 Alpha occ. eigenvalues -- -11.15303 -1.08910 -1.03978 -0.93944 -0.87977 Alpha occ. eigenvalues -- -0.75786 -0.74719 -0.65306 -0.63717 -0.60321 Alpha occ. eigenvalues -- -0.57916 -0.52964 -0.51289 -0.50400 -0.49588 Alpha occ. eigenvalues -- -0.47951 -0.30378 -0.29899 Alpha virt. eigenvalues -- 0.15594 0.17010 0.28185 0.28798 0.31332 Alpha virt. eigenvalues -- 0.31877 0.32714 0.32979 0.37690 0.38184 Alpha virt. eigenvalues -- 0.38739 0.38756 0.41742 0.53984 0.53994 Alpha virt. eigenvalues -- 0.58280 0.58686 0.87474 0.88058 0.88584 Alpha virt. eigenvalues -- 0.93195 0.98243 0.99747 1.06118 1.07132 Alpha virt. eigenvalues -- 1.07215 1.08283 1.11531 1.13291 1.18188 Alpha virt. eigenvalues -- 1.24180 1.30042 1.30363 1.31638 1.33914 Alpha virt. eigenvalues -- 1.34756 1.38098 1.40379 1.41040 1.43293 Alpha virt. eigenvalues -- 1.46205 1.51153 1.60746 1.64644 1.65786 Alpha virt. eigenvalues -- 1.75735 1.85988 1.97120 2.23042 2.26072 Alpha virt. eigenvalues -- 2.65661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271622 0.405809 0.447297 -0.046357 -0.051811 0.435328 2 H 0.405809 0.464015 -0.040992 -0.002131 0.002197 -0.040689 3 C 0.447297 -0.040992 5.301620 0.390076 0.397562 -0.105715 4 H -0.046357 -0.002131 0.390076 0.470378 -0.023548 0.003037 5 H -0.051811 0.002197 0.397562 -0.023548 0.468774 0.000539 6 C 0.435328 -0.040689 -0.105715 0.003037 0.000539 5.301283 7 H -0.046021 -0.002126 0.003065 -0.000058 -0.000015 0.389501 8 H -0.051639 0.002185 0.000635 -0.000016 0.001811 0.396631 9 C -0.037808 0.000026 -0.034873 0.000481 -0.003702 -0.036041 10 H 0.000026 0.000003 0.000104 -0.000007 0.000263 0.000156 11 C -0.036073 0.000154 -0.016722 0.000117 0.000312 0.104775 12 H 0.000505 -0.000007 0.000123 0.000000 -0.000005 -0.006827 13 H -0.003550 0.000257 0.000316 -0.000005 0.000002 -0.011753 14 C -0.034925 0.000105 0.087994 -0.005997 -0.011196 -0.016720 15 H 0.000481 -0.000007 -0.005979 -0.000050 -0.000241 0.000117 16 H -0.003721 0.000265 -0.011249 -0.000242 0.000504 0.000313 7 8 9 10 11 12 1 C -0.046021 -0.051639 -0.037808 0.000026 -0.036073 0.000505 2 H -0.002126 0.002185 0.000026 0.000003 0.000154 -0.000007 3 C 0.003065 0.000635 -0.034873 0.000104 -0.016722 0.000123 4 H -0.000058 -0.000016 0.000481 -0.000007 0.000117 0.000000 5 H -0.000015 0.001811 -0.003702 0.000263 0.000312 -0.000005 6 C 0.389501 0.396631 -0.036041 0.000156 0.104775 -0.006827 7 H 0.471435 -0.023622 0.000505 -0.000007 -0.006848 -0.000031 8 H -0.023622 0.470200 -0.003538 0.000256 -0.011727 -0.000225 9 C 0.000505 -0.003538 5.271470 0.405809 0.435342 -0.046001 10 H -0.000007 0.000256 0.405809 0.463959 -0.040667 -0.002127 11 C -0.006848 -0.011727 0.435342 -0.040667 5.301242 0.389492 12 H -0.000031 -0.000225 -0.046001 -0.002127 0.389492 0.471473 13 H -0.000225 0.000509 -0.051619 0.002184 0.396628 -0.023656 14 C 0.000124 0.000317 0.447304 -0.040991 -0.105681 0.003064 15 H 0.000000 -0.000005 -0.046350 -0.002129 0.003035 -0.000058 16 H -0.000005 0.000002 -0.051794 0.002196 0.000546 -0.000015 13 14 15 16 1 C -0.003550 -0.034925 0.000481 -0.003721 2 H 0.000257 0.000105 -0.000007 0.000265 3 C 0.000316 0.087994 -0.005979 -0.011249 4 H -0.000005 -0.005997 -0.000050 -0.000242 5 H 0.000002 -0.011196 -0.000241 0.000504 6 C -0.011753 -0.016720 0.000117 0.000313 7 H -0.000225 0.000124 0.000000 -0.000005 8 H 0.000509 0.000317 -0.000005 0.000002 9 C -0.051619 0.447304 -0.046350 -0.051794 10 H 0.002184 -0.040991 -0.002129 0.002196 11 C 0.396628 -0.105681 0.003035 0.000546 12 H -0.023656 0.003064 -0.000058 -0.000015 13 H 0.470279 0.000635 -0.000016 0.001809 14 C 0.000635 5.301560 0.390081 0.397577 15 H -0.000016 0.390081 0.470353 -0.023549 16 H 0.001809 0.397577 -0.023549 0.468765 Mulliken charges: 1 1 C -0.249163 2 H 0.210934 3 C -0.413264 4 H 0.214321 5 H 0.218554 6 C -0.413936 7 H 0.214328 8 H 0.218225 9 C -0.249211 10 H 0.210974 11 C -0.413926 12 H 0.214294 13 H 0.218205 14 C -0.413249 15 H 0.214315 16 H 0.218599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038229 3 C 0.019611 6 C 0.018617 9 C -0.038237 11 C 0.018574 14 C 0.019665 Electronic spatial extent (au): = 595.9952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0020 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9583 YY= -35.6220 ZZ= -36.5957 XY= 0.0027 XZ= -1.9011 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2329 YY= 3.1034 ZZ= 2.1296 XY= 0.0027 XZ= -1.9011 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0098 YYY= 0.1653 ZZZ= 0.0008 XYY= -0.0007 XXY= -0.1657 XXZ= 0.0104 XZZ= 0.0053 YZZ= 0.0110 YYZ= -0.0030 XYZ= -0.0375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.9336 YYYY= -307.7685 ZZZZ= -87.1196 XXXY= 0.0185 XXXZ= -13.5893 YYYX= 0.0065 YYYZ= 0.0059 ZZZX= -2.5943 ZZZY= 0.0023 XXYY= -116.6907 XXZZ= -79.0352 YYZZ= -68.7580 XXYZ= 0.0051 YYXZ= -4.1375 ZZXY= 0.0027 N-N= 2.275170453962D+02 E-N=-9.933029579095D+02 KE= 2.311109926761D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RHF|3-21G|C6H10|DSB113|04-Mar-2016 |0||# opt=modredundant freq hf/3-21g geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.4084258497,0.4532313378,0.04747 91939|H,0.3171862927,1.5245225003,0.0896785944|C,0.3688764519,-0.24984 13111,1.2312371412|H,0.4725175106,0.2639329887,2.1687824463|H,0.641764 3056,-1.2871547757,1.2475893052|C,0.2444967004,-0.165683846,-1.1802966 604|H,0.2689967086,0.4176739119,-2.0820099433|H,0.5268968741,-1.194156 5745,-1.2981174089|C,-1.9597135988,-1.301937336,0.0972444196|H,-1.8697 577966,-2.3732457654,0.0528427452|C,-1.9113919993,-0.5951420213,-1.092 5201327|H,-2.0246159005,-1.11149007,-2.0277263271|H,-2.1996844429,0.43 83959792,-1.1081947785|C,-1.8042271909,-0.6865269478,1.3196191425|H,-1 .8199295046,-1.2672328812,2.2230913065|H,-2.06927009,0.3462556511,1.43 72630261||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6148318|RMSD=8.92 1e-009|RMSF=3.480e-003|Dipole=0.0000906,0.0000164,0.0007932|Quadrupole =-4.002146,1.7062767,2.2958693,-1.1452997,0.2616946,0.0328972|PG=C01 [ X(C6H10)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 18:48:28 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 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=2,75=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4084258497,0.4532313378,0.0474791939 H,0,0.3171862927,1.5245225003,0.0896785944 C,0,0.3688764519,-0.2498413111,1.2312371412 H,0,0.4725175106,0.2639329887,2.1687824463 H,0,0.6417643056,-1.2871547757,1.2475893052 C,0,0.2444967004,-0.165683846,-1.1802966604 H,0,0.2689967086,0.4176739119,-2.0820099433 H,0,0.5268968741,-1.1941565745,-1.2981174089 C,0,-1.9597135988,-1.301937336,0.0972444196 H,0,-1.8697577966,-2.3732457654,0.0528427452 C,0,-1.9113919993,-0.5951420213,-1.0925201327 H,0,-2.0246159005,-1.11149007,-2.0277263271 H,0,-2.1996844429,0.4383959792,-1.1081947785 C,0,-1.8042271909,-0.6865269478,1.3196191425 H,0,-1.8199295046,-1.2672328812,2.2230913065 H,0,-2.06927009,0.3462556511,1.4372630261 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) 1.3774 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3847 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0741 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0727 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2183 frozen, calculate D2E/DX2 analyt! ! R7 R(3,16) 2.5184 calculate D2E/DX2 analytically ! ! R8 R(4,16) 2.6462 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.5197 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.073 calculate D2E/DX2 analytically ! ! R12 R(6,11) 2.2 frozen, calculate D2E/DX2 analyt! ! R13 R(6,13) 2.5188 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3847 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.3774 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0731 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0741 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0727 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1688 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.0182 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.0384 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.2143 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.9595 calculate D2E/DX2 analytically ! ! A6 A(1,3,16) 88.6985 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 115.1307 calculate D2E/DX2 analytically ! ! A8 A(5,3,16) 118.2887 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 61.5095 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.9241 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.6443 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 88.9859 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.9814 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 85.1769 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 119.2359 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.0233 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1671 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 122.0415 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 119.9323 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 119.6553 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 114.9545 calculate D2E/DX2 analytically ! ! A22 A(6,13,11) 60.576 calculate D2E/DX2 analytically ! ! A23 A(5,14,9) 88.7227 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 84.7997 calculate D2E/DX2 analytically ! ! A25 A(5,14,16) 118.1956 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 120.217 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 119.9741 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 115.1285 calculate D2E/DX2 analytically ! ! A29 A(3,16,14) 61.5717 calculate D2E/DX2 analytically ! ! A30 A(4,16,14) 76.293 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -13.7872 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -168.3309 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) 69.3895 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -178.3062 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 27.1502 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,16) -95.1294 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 14.6756 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 167.3279 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -69.1696 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 179.2168 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -28.1309 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) 95.3716 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) -102.8216 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) 101.3999 calculate D2E/DX2 analytically ! ! D15 D(16,3,5,14) 3.4651 calculate D2E/DX2 analytically ! ! D16 D(1,3,16,14) 115.5564 calculate D2E/DX2 analytically ! ! D17 D(5,3,16,14) -8.1568 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,9) 115.5647 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,15) -123.9371 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,16) -8.1503 calculate D2E/DX2 analytically ! ! D21 D(1,6,13,11) -115.6545 calculate D2E/DX2 analytically ! ! D22 D(7,6,13,11) 124.2001 calculate D2E/DX2 analytically ! ! D23 D(8,6,13,11) 8.1939 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,12) 14.6602 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,13) 167.2873 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) 179.2287 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) -28.1442 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,5) 69.4658 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,15) -13.7633 calculate D2E/DX2 analytically ! ! D30 D(10,9,14,16) -168.3454 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,5) -95.0815 calculate D2E/DX2 analytically ! ! D32 D(11,9,14,15) -178.3105 calculate D2E/DX2 analytically ! ! D33 D(11,9,14,16) 27.1073 calculate D2E/DX2 analytically ! ! D34 D(9,11,13,6) 103.6879 calculate D2E/DX2 analytically ! ! D35 D(12,11,13,6) -102.3829 calculate D2E/DX2 analytically ! ! D36 D(5,14,16,3) 3.4601 calculate D2E/DX2 analytically ! ! D37 D(5,14,16,4) -16.7314 calculate D2E/DX2 analytically ! ! D38 D(9,14,16,3) -102.7999 calculate D2E/DX2 analytically ! ! D39 D(9,14,16,4) -122.9913 calculate D2E/DX2 analytically ! ! D40 D(15,14,16,3) 101.3842 calculate D2E/DX2 analytically ! ! D41 D(15,14,16,4) 81.1927 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408426 0.453231 0.047479 2 1 0 0.317186 1.524523 0.089679 3 6 0 0.368876 -0.249841 1.231237 4 1 0 0.472518 0.263933 2.168782 5 1 0 0.641764 -1.287155 1.247589 6 6 0 0.244497 -0.165684 -1.180297 7 1 0 0.268997 0.417674 -2.082010 8 1 0 0.526897 -1.194157 -1.298117 9 6 0 -1.959714 -1.301937 0.097244 10 1 0 -1.869758 -2.373246 0.052843 11 6 0 -1.911392 -0.595142 -1.092520 12 1 0 -2.024616 -1.111490 -2.027726 13 1 0 -2.199684 0.438396 -1.108195 14 6 0 -1.804227 -0.686527 1.319619 15 1 0 -1.819930 -1.267233 2.223091 16 1 0 -2.069270 0.346256 1.437263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.377374 2.110496 0.000000 4 H 2.130697 2.436367 1.074103 0.000000 5 H 2.126889 3.058045 1.072732 1.811937 0.000000 6 C 1.384689 2.115400 2.416205 3.384213 2.703729 7 H 2.134345 2.437964 3.381295 4.258438 3.759206 8 H 2.130388 3.059603 2.704503 3.761433 2.549993 9 C 2.948080 3.629491 2.795564 3.557944 2.844503 10 H 3.630306 4.469528 3.302869 4.113170 2.985759 11 C 2.789308 3.295016 3.273943 4.130028 3.531799 12 H 3.560130 4.112907 4.134258 5.073278 4.227072 13 H 2.852725 2.991523 3.541768 4.231983 4.074442 14 C 2.795214 3.301801 2.218307 2.609218 2.519686 15 H 3.557928 4.112495 2.609546 2.757305 2.648006 16 H 2.842872 2.983198 2.518400 2.646239 3.170759 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.073027 1.810800 0.000000 9 C 2.789575 3.559967 2.853398 0.000000 10 H 3.296063 4.113526 2.993209 1.075995 0.000000 11 C 2.199999 2.599804 2.519195 1.384715 2.115477 12 H 2.600300 2.757163 2.655067 2.134475 2.438191 13 H 2.518756 2.653890 3.183637 2.130594 3.059769 14 C 3.273855 4.133836 3.541803 1.377355 2.110459 15 H 4.130171 5.073108 4.232239 2.130720 2.436335 16 H 3.530895 4.225858 4.073728 2.127015 3.058122 11 12 13 14 15 11 C 0.000000 12 H 1.074265 0.000000 13 H 1.073107 1.810617 0.000000 14 C 2.416247 3.381403 2.704832 0.000000 15 H 3.384280 4.258592 3.761762 1.074117 0.000000 16 H 2.703878 3.759411 2.550461 1.072720 1.811917 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 1.441775 0.001549 -0.306210 2 1 0 1.802951 0.000263 -1.319778 3 6 0 1.080143 1.206920 0.253665 4 1 0 1.361449 2.128985 -0.220002 5 1 0 0.896569 1.274074 1.308438 6 6 0 1.070155 -1.209264 0.253426 7 1 0 1.360379 -2.129453 -0.218820 8 1 0 0.902692 -1.275911 1.311208 9 6 0 -1.442026 0.002307 0.306052 10 1 0 -1.804314 0.001333 1.319221 11 6 0 -1.070702 -1.208778 -0.253257 12 1 0 -1.361856 -2.128871 0.218659 13 1 0 -0.902721 -1.275852 -1.311010 14 6 0 -1.079385 1.207453 -0.253607 15 1 0 -1.360559 2.129720 0.219778 16 1 0 -0.894347 1.274594 -1.308112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601274 3.6459370 2.3228862 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 227.5170453962 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: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\(c).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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614831827 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0022 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=4700449. 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= 2.97D+01 4.36D+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= 3.12D+00 5.72D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.37D-01 1.73D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.76D-03 2.05D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.66D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.26D-06 8.95D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 9.52D-07 4.82D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.17D-08 5.00D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.13D-10 4.57D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-11 1.00D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.07D-13 1.52D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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= 1.56D+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=4700817. 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= 7.58D-02 1.38D-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= 4.96D-03 2.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-07 1.32D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-09 8.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-12 5.09D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 64.89 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 -- -11.17099 -11.17023 -11.16941 -11.16874 -11.15305 Alpha occ. eigenvalues -- -11.15303 -1.08910 -1.03978 -0.93944 -0.87977 Alpha occ. eigenvalues -- -0.75786 -0.74719 -0.65306 -0.63717 -0.60321 Alpha occ. eigenvalues -- -0.57916 -0.52964 -0.51289 -0.50400 -0.49588 Alpha occ. eigenvalues -- -0.47951 -0.30378 -0.29899 Alpha virt. eigenvalues -- 0.15594 0.17010 0.28185 0.28798 0.31332 Alpha virt. eigenvalues -- 0.31877 0.32714 0.32979 0.37690 0.38184 Alpha virt. eigenvalues -- 0.38739 0.38756 0.41742 0.53984 0.53994 Alpha virt. eigenvalues -- 0.58280 0.58686 0.87474 0.88058 0.88584 Alpha virt. eigenvalues -- 0.93195 0.98243 0.99747 1.06118 1.07132 Alpha virt. eigenvalues -- 1.07215 1.08283 1.11531 1.13291 1.18188 Alpha virt. eigenvalues -- 1.24180 1.30042 1.30363 1.31638 1.33914 Alpha virt. eigenvalues -- 1.34756 1.38098 1.40379 1.41040 1.43293 Alpha virt. eigenvalues -- 1.46205 1.51153 1.60746 1.64644 1.65786 Alpha virt. eigenvalues -- 1.75735 1.85988 1.97120 2.23042 2.26072 Alpha virt. eigenvalues -- 2.65661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271622 0.405809 0.447297 -0.046357 -0.051811 0.435328 2 H 0.405809 0.464015 -0.040992 -0.002131 0.002197 -0.040689 3 C 0.447297 -0.040992 5.301620 0.390076 0.397562 -0.105715 4 H -0.046357 -0.002131 0.390076 0.470378 -0.023548 0.003037 5 H -0.051811 0.002197 0.397562 -0.023548 0.468774 0.000539 6 C 0.435328 -0.040689 -0.105715 0.003037 0.000539 5.301283 7 H -0.046021 -0.002126 0.003065 -0.000058 -0.000015 0.389501 8 H -0.051639 0.002185 0.000635 -0.000016 0.001811 0.396631 9 C -0.037808 0.000026 -0.034873 0.000481 -0.003702 -0.036041 10 H 0.000026 0.000003 0.000104 -0.000007 0.000263 0.000156 11 C -0.036073 0.000154 -0.016722 0.000117 0.000312 0.104775 12 H 0.000505 -0.000007 0.000123 0.000000 -0.000005 -0.006827 13 H -0.003550 0.000257 0.000316 -0.000005 0.000002 -0.011753 14 C -0.034925 0.000105 0.087994 -0.005997 -0.011196 -0.016720 15 H 0.000481 -0.000007 -0.005979 -0.000050 -0.000241 0.000117 16 H -0.003721 0.000265 -0.011249 -0.000242 0.000504 0.000313 7 8 9 10 11 12 1 C -0.046021 -0.051639 -0.037808 0.000026 -0.036073 0.000505 2 H -0.002126 0.002185 0.000026 0.000003 0.000154 -0.000007 3 C 0.003065 0.000635 -0.034873 0.000104 -0.016722 0.000123 4 H -0.000058 -0.000016 0.000481 -0.000007 0.000117 0.000000 5 H -0.000015 0.001811 -0.003702 0.000263 0.000312 -0.000005 6 C 0.389501 0.396631 -0.036041 0.000156 0.104775 -0.006827 7 H 0.471435 -0.023622 0.000505 -0.000007 -0.006848 -0.000031 8 H -0.023622 0.470200 -0.003538 0.000256 -0.011727 -0.000225 9 C 0.000505 -0.003538 5.271470 0.405809 0.435342 -0.046001 10 H -0.000007 0.000256 0.405809 0.463959 -0.040667 -0.002127 11 C -0.006848 -0.011727 0.435342 -0.040667 5.301242 0.389492 12 H -0.000031 -0.000225 -0.046001 -0.002127 0.389492 0.471473 13 H -0.000225 0.000509 -0.051619 0.002184 0.396628 -0.023656 14 C 0.000124 0.000317 0.447304 -0.040991 -0.105681 0.003064 15 H 0.000000 -0.000005 -0.046350 -0.002129 0.003035 -0.000058 16 H -0.000005 0.000002 -0.051794 0.002196 0.000546 -0.000015 13 14 15 16 1 C -0.003550 -0.034925 0.000481 -0.003721 2 H 0.000257 0.000105 -0.000007 0.000265 3 C 0.000316 0.087994 -0.005979 -0.011249 4 H -0.000005 -0.005997 -0.000050 -0.000242 5 H 0.000002 -0.011196 -0.000241 0.000504 6 C -0.011753 -0.016720 0.000117 0.000313 7 H -0.000225 0.000124 0.000000 -0.000005 8 H 0.000509 0.000317 -0.000005 0.000002 9 C -0.051619 0.447304 -0.046350 -0.051794 10 H 0.002184 -0.040991 -0.002129 0.002196 11 C 0.396628 -0.105681 0.003035 0.000546 12 H -0.023656 0.003064 -0.000058 -0.000015 13 H 0.470279 0.000635 -0.000016 0.001809 14 C 0.000635 5.301560 0.390081 0.397577 15 H -0.000016 0.390081 0.470353 -0.023549 16 H 0.001809 0.397577 -0.023549 0.468765 Mulliken charges: 1 1 C -0.249163 2 H 0.210934 3 C -0.413264 4 H 0.214321 5 H 0.218554 6 C -0.413936 7 H 0.214328 8 H 0.218225 9 C -0.249211 10 H 0.210974 11 C -0.413926 12 H 0.214294 13 H 0.218205 14 C -0.413249 15 H 0.214315 16 H 0.218599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038229 3 C 0.019611 6 C 0.018617 9 C -0.038237 11 C 0.018574 14 C 0.019665 APT charges: 1 1 C -0.163115 2 H 0.022793 3 C 0.063448 4 H 0.011152 5 H -0.004631 6 C 0.071340 7 H 0.006480 8 H -0.007465 9 C -0.163049 10 H 0.022800 11 C 0.071403 12 H 0.006424 13 H -0.007531 14 C 0.063329 15 H 0.011193 16 H -0.004570 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.140323 3 C 0.069968 6 C 0.070355 9 C -0.140249 11 C 0.070297 14 C 0.069952 Electronic spatial extent (au): = 595.9952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0020 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9583 YY= -35.6220 ZZ= -36.5957 XY= 0.0027 XZ= -1.9011 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2329 YY= 3.1034 ZZ= 2.1296 XY= 0.0027 XZ= -1.9011 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0098 YYY= 0.1653 ZZZ= 0.0008 XYY= -0.0007 XXY= -0.1657 XXZ= 0.0104 XZZ= 0.0053 YZZ= 0.0110 YYZ= -0.0030 XYZ= -0.0375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.9336 YYYY= -307.7685 ZZZZ= -87.1196 XXXY= 0.0185 XXXZ= -13.5893 YYYX= 0.0065 YYYZ= 0.0059 ZZZX= -2.5943 ZZZY= 0.0023 XXYY= -116.6907 XXZZ= -79.0352 YYZZ= -68.7580 XXYZ= 0.0051 YYXZ= -4.1375 ZZXY= 0.0027 N-N= 2.275170453962D+02 E-N=-9.933029578451D+02 KE= 2.311109926560D+02 Exact polarizability: 69.020 0.005 74.539 -1.723 0.002 51.116 Approx polarizability: 64.340 0.005 74.263 -4.702 0.002 46.344 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 --- -758.4140 0.0002 0.0003 0.0008 3.8310 58.1097 Low frequencies --- 71.6251 201.6590 300.9018 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.9727811 2.2559302 0.4726611 Diagonal vibrational hyperpolarizability: 0.0706329 -4.0908772 0.0026659 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 -- -758.4140 201.5375 300.8899 Red. masses -- 10.1697 2.3076 6.2969 Frc consts -- 3.4464 0.0552 0.3359 IR Inten -- 0.1816 1.3985 0.0063 Raman Activ -- 1.3410 0.0087 77.8377 Depolar (P) -- 0.2286 0.4170 0.2395 Depolar (U) -- 0.3721 0.5885 0.3865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.19 0.00 0.01 2 1 0.01 0.05 0.00 0.00 0.22 0.00 0.22 0.00 0.02 3 6 0.43 -0.06 0.05 -0.04 -0.03 0.16 0.32 0.01 0.04 4 1 0.05 0.01 -0.03 -0.02 0.05 0.33 0.27 0.01 0.02 5 1 -0.18 -0.04 -0.07 -0.14 -0.20 0.15 0.18 0.00 0.01 6 6 -0.44 -0.07 -0.06 0.04 -0.03 -0.16 0.31 -0.01 0.04 7 1 -0.04 0.01 0.03 0.01 0.05 -0.33 0.26 -0.01 0.01 8 1 0.17 -0.04 0.06 0.15 -0.20 -0.15 0.19 0.00 0.01 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.19 0.00 -0.01 10 1 -0.01 0.05 0.00 0.00 0.22 0.00 -0.22 0.00 -0.02 11 6 0.44 -0.07 0.06 -0.04 -0.03 0.16 -0.31 -0.01 -0.04 12 1 0.04 0.01 -0.03 -0.01 0.05 0.33 -0.26 -0.01 -0.01 13 1 -0.17 -0.04 -0.06 -0.15 -0.20 0.15 -0.19 0.00 -0.01 14 6 -0.43 -0.06 -0.05 0.04 -0.03 -0.16 -0.32 0.01 -0.04 15 1 -0.05 0.01 0.03 0.02 0.05 -0.33 -0.27 0.01 -0.02 16 1 0.18 -0.04 0.07 0.14 -0.20 -0.15 -0.18 0.00 -0.01 4 5 6 A A A Frequencies -- 375.7616 406.9255 496.2452 Red. masses -- 4.2988 1.9147 1.8518 Frc consts -- 0.3576 0.1868 0.2687 IR Inten -- 0.0257 4.9732 0.0004 Raman Activ -- 25.7012 0.0114 8.3717 Depolar (P) -- 0.7500 0.7475 0.7476 Depolar (U) -- 0.8571 0.8555 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.00 0.12 0.00 0.11 0.03 0.00 0.12 2 1 -0.03 0.10 -0.01 0.46 0.00 0.23 0.15 0.00 0.15 3 6 0.20 0.16 0.03 -0.06 0.03 -0.05 -0.01 0.09 -0.07 4 1 0.21 0.13 -0.03 0.04 0.00 -0.07 0.05 -0.03 -0.28 5 1 0.27 0.21 0.04 -0.26 0.14 -0.09 -0.02 0.35 -0.09 6 6 -0.19 0.16 -0.03 -0.06 -0.03 -0.05 -0.01 -0.09 -0.07 7 1 -0.19 0.13 0.03 0.03 0.01 -0.07 0.04 0.03 -0.28 8 1 -0.24 0.21 -0.04 -0.26 -0.13 -0.09 -0.01 -0.35 -0.09 9 6 -0.01 -0.12 0.00 0.12 0.00 0.11 -0.03 0.00 -0.12 10 1 -0.03 -0.10 -0.01 0.45 0.00 0.23 -0.15 0.00 -0.15 11 6 -0.19 -0.16 -0.03 -0.06 0.03 -0.05 0.01 -0.09 0.07 12 1 -0.19 -0.13 0.03 0.03 -0.01 -0.07 -0.04 0.03 0.28 13 1 -0.24 -0.21 -0.04 -0.26 0.13 -0.09 0.01 -0.35 0.09 14 6 0.20 -0.16 0.03 -0.06 -0.03 -0.05 0.01 0.09 0.07 15 1 0.21 -0.13 -0.03 0.04 0.00 -0.07 -0.05 -0.03 0.28 16 1 0.27 -0.21 0.04 -0.26 -0.14 -0.09 0.02 0.35 0.09 7 8 9 A A A Frequencies -- 501.9922 518.3397 840.8782 Red. masses -- 1.6766 2.4232 1.1482 Frc consts -- 0.2489 0.3836 0.4784 IR Inten -- 4.0671 0.0066 20.1284 Raman Activ -- 0.0071 33.9048 0.1768 Depolar (P) -- 0.7247 0.5430 0.6211 Depolar (U) -- 0.8404 0.7038 0.7663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.09 0.20 0.00 -0.04 -0.01 0.05 -0.01 2 1 -0.24 0.00 0.03 0.54 0.00 0.08 0.04 0.08 0.01 3 6 0.03 0.08 -0.02 -0.06 -0.05 -0.07 -0.01 -0.03 -0.02 4 1 0.01 -0.04 -0.27 -0.03 0.02 0.07 -0.36 0.03 -0.11 5 1 0.14 0.33 -0.02 -0.18 -0.15 -0.09 -0.24 -0.01 -0.07 6 6 0.04 -0.08 -0.02 -0.05 0.05 -0.07 0.02 -0.04 0.01 7 1 0.01 0.04 -0.28 -0.03 -0.02 0.07 0.46 0.02 0.16 8 1 0.15 -0.33 -0.02 -0.16 0.15 -0.08 0.19 0.01 0.05 9 6 -0.07 0.00 0.09 -0.21 0.00 0.04 0.01 0.05 0.01 10 1 -0.23 0.00 0.03 -0.55 0.00 -0.08 -0.03 0.08 -0.01 11 6 0.04 0.08 -0.02 0.05 0.05 0.07 -0.02 -0.04 -0.01 12 1 0.01 -0.03 -0.28 0.03 -0.02 -0.07 -0.45 0.02 -0.15 13 1 0.15 0.33 -0.02 0.16 0.15 0.08 -0.20 0.01 -0.05 14 6 0.03 -0.08 -0.02 0.06 -0.05 0.07 0.02 -0.03 0.02 15 1 0.01 0.04 -0.27 0.03 0.02 -0.07 0.38 0.03 0.12 16 1 0.14 -0.33 -0.02 0.18 -0.16 0.09 0.23 0.00 0.06 10 11 12 A A A Frequencies -- 841.0196 844.3672 868.1614 Red. masses -- 1.4453 1.3430 1.0877 Frc consts -- 0.6023 0.5641 0.4830 IR Inten -- 60.9183 0.4609 0.0509 Raman Activ -- 0.0191 12.6833 0.5068 Depolar (P) -- 0.7480 0.7093 0.7500 Depolar (U) -- 0.8559 0.8299 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.01 -0.11 -0.01 -0.04 -0.01 -0.01 0.00 2 1 -0.23 0.00 -0.12 0.31 -0.01 0.11 0.01 0.03 0.01 3 6 -0.03 -0.02 0.01 0.01 0.03 -0.02 -0.01 -0.02 0.03 4 1 -0.43 0.02 -0.15 0.43 0.00 0.17 -0.23 -0.07 -0.20 5 1 0.19 0.04 0.04 -0.16 -0.04 -0.05 0.30 0.13 0.08 6 6 -0.03 0.02 0.00 0.01 -0.03 -0.02 0.01 -0.02 -0.04 7 1 -0.35 -0.02 -0.10 0.29 -0.01 0.12 0.29 -0.07 0.22 8 1 0.13 -0.02 0.03 -0.19 0.04 -0.05 -0.34 0.14 -0.08 9 6 0.13 0.00 0.01 0.10 -0.01 0.04 -0.01 0.01 0.00 10 1 -0.24 0.00 -0.12 -0.31 -0.01 -0.11 0.00 -0.03 0.01 11 6 -0.04 -0.02 0.00 -0.01 -0.02 0.02 0.01 0.02 -0.04 12 1 -0.39 0.02 -0.12 -0.28 -0.01 -0.12 0.28 0.07 0.22 13 1 0.13 0.02 0.03 0.19 0.04 0.05 -0.34 -0.14 -0.08 14 6 -0.03 0.02 0.01 -0.01 0.03 0.02 -0.01 0.02 0.03 15 1 -0.42 -0.01 -0.15 -0.42 0.00 -0.17 -0.23 0.07 -0.20 16 1 0.20 -0.04 0.05 0.16 -0.04 0.04 0.30 -0.13 0.08 13 14 15 A A A Frequencies -- 965.2546 1082.0864 1084.1799 Red. masses -- 1.1890 1.0957 1.0713 Frc consts -- 0.6527 0.7559 0.7419 IR Inten -- 10.3870 0.0354 0.3336 Raman Activ -- 0.0643 2.3556 0.1779 Depolar (P) -- 0.6578 0.7500 0.7024 Depolar (U) -- 0.7936 0.8571 0.8252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 1 -0.01 -0.11 0.00 0.01 0.25 0.00 -0.01 -0.21 -0.01 3 6 -0.01 0.01 -0.06 -0.02 -0.02 0.04 0.01 0.02 -0.03 4 1 0.16 0.07 0.17 0.21 -0.19 -0.17 -0.17 0.18 0.17 5 1 -0.36 -0.16 -0.11 -0.16 0.30 -0.01 0.24 -0.29 0.04 6 6 0.01 0.01 0.07 0.01 -0.01 -0.04 -0.02 0.01 0.03 7 1 -0.18 0.08 -0.18 -0.22 -0.18 0.15 0.21 0.16 -0.13 8 1 0.37 -0.17 0.12 0.18 0.29 0.01 -0.22 -0.28 -0.03 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 0.01 -0.11 0.00 0.01 -0.25 0.00 0.01 -0.22 0.01 11 6 -0.01 0.01 -0.07 0.01 0.01 -0.04 0.02 0.01 -0.03 12 1 0.19 0.08 0.18 -0.21 0.17 0.14 -0.21 0.16 0.14 13 1 -0.37 -0.17 -0.12 0.18 -0.29 0.01 0.22 -0.28 0.03 14 6 0.01 0.01 0.06 -0.02 0.02 0.04 -0.01 0.02 0.03 15 1 -0.16 0.07 -0.17 0.21 0.18 -0.16 0.17 0.18 -0.18 16 1 0.36 -0.16 0.12 -0.16 -0.29 -0.01 -0.24 -0.29 -0.04 16 17 18 A A A Frequencies -- 1098.1892 1108.0206 1125.8544 Red. masses -- 1.5374 1.2920 1.4013 Frc consts -- 1.0924 0.9346 1.0465 IR Inten -- 0.0020 63.2031 0.0764 Raman Activ -- 22.4502 0.0028 34.4662 Depolar (P) -- 0.7368 0.6777 0.1534 Depolar (U) -- 0.8484 0.8079 0.2660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.01 -0.05 0.00 -0.02 0.01 0.00 -0.03 2 1 0.31 -0.02 0.14 0.45 -0.01 0.17 -0.09 0.01 -0.07 3 6 0.05 -0.07 0.01 -0.01 -0.07 0.01 0.03 0.09 0.00 4 1 -0.30 -0.09 -0.21 -0.05 -0.16 -0.18 -0.25 0.23 0.11 5 1 -0.18 0.04 -0.04 0.27 0.06 0.05 -0.30 -0.04 -0.05 6 6 0.05 0.07 0.02 -0.01 0.07 0.01 0.03 -0.09 0.00 7 1 -0.23 0.12 -0.23 -0.01 0.17 -0.18 -0.28 -0.24 0.11 8 1 -0.23 -0.09 -0.05 0.24 -0.07 0.04 -0.30 0.05 -0.05 9 6 0.09 0.00 0.01 -0.05 0.00 -0.02 -0.01 0.00 0.03 10 1 -0.31 -0.02 -0.14 0.44 0.01 0.17 0.09 0.01 0.07 11 6 -0.05 0.08 -0.02 -0.01 -0.07 0.01 -0.03 -0.09 0.00 12 1 0.23 0.12 0.23 -0.01 -0.17 -0.18 0.28 -0.24 -0.12 13 1 0.23 -0.09 0.05 0.24 0.07 0.04 0.30 0.05 0.05 14 6 -0.05 -0.07 -0.01 -0.01 0.07 0.01 -0.03 0.09 0.00 15 1 0.30 -0.09 0.21 -0.05 0.16 -0.18 0.25 0.23 -0.12 16 1 0.18 0.04 0.04 0.26 -0.06 0.05 0.30 -0.05 0.05 19 20 21 A A A Frequencies -- 1139.6840 1170.0689 1183.2091 Red. masses -- 1.5480 1.2479 1.2067 Frc consts -- 1.1847 1.0066 0.9953 IR Inten -- 4.3262 0.4583 0.0179 Raman Activ -- 0.0053 9.6175 9.9803 Depolar (P) -- 0.7478 0.7500 0.3894 Depolar (U) -- 0.8557 0.8571 0.5606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.06 0.00 0.01 0.00 0.03 0.00 0.04 2 1 0.39 0.01 0.09 0.01 -0.02 0.00 -0.42 -0.01 -0.12 3 6 0.03 0.09 0.02 -0.07 0.02 -0.02 0.01 -0.05 -0.02 4 1 -0.33 0.22 0.06 0.35 -0.04 0.11 0.15 -0.10 -0.04 5 1 -0.01 -0.02 0.02 0.36 -0.03 0.07 -0.33 0.01 -0.10 6 6 0.03 -0.09 0.02 0.06 0.01 0.02 0.01 0.05 -0.02 7 1 -0.32 -0.23 0.07 -0.33 -0.06 -0.08 0.17 0.11 -0.05 8 1 -0.01 0.02 0.03 -0.30 -0.03 -0.05 -0.32 -0.01 -0.09 9 6 -0.04 0.00 -0.06 0.00 -0.01 0.00 -0.03 0.00 -0.04 10 1 0.39 -0.01 0.09 0.01 0.02 0.00 0.42 -0.01 0.12 11 6 0.03 0.09 0.02 0.06 -0.01 0.02 -0.01 0.05 0.03 12 1 -0.32 0.23 0.07 -0.33 0.06 -0.08 -0.17 0.11 0.04 13 1 -0.01 -0.02 0.03 -0.30 0.03 -0.05 0.31 -0.01 0.09 14 6 0.03 -0.09 0.02 -0.07 -0.02 -0.02 -0.01 -0.05 0.02 15 1 -0.33 -0.22 0.06 0.35 0.04 0.11 -0.16 -0.10 0.04 16 1 -0.01 0.02 0.02 0.36 0.03 0.07 0.32 0.00 0.09 22 23 24 A A A Frequencies -- 1191.2232 1369.8699 1398.7739 Red. masses -- 1.4429 1.5402 2.0421 Frc consts -- 1.2063 1.7029 2.3540 IR Inten -- 2.1979 2.5958 0.1043 Raman Activ -- 0.3227 0.2274 16.0296 Depolar (P) -- 0.7492 0.3504 0.0985 Depolar (U) -- 0.8566 0.5189 0.1794 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.01 0.10 -0.02 -0.06 0.02 0.16 2 1 0.04 0.01 -0.01 0.00 0.54 -0.03 -0.04 0.12 0.18 3 6 -0.06 0.06 -0.02 -0.02 -0.05 -0.05 0.03 -0.02 -0.10 4 1 0.16 0.09 0.16 0.15 -0.11 -0.04 -0.07 0.06 0.05 5 1 0.36 -0.07 0.07 0.14 -0.12 -0.02 0.15 -0.45 -0.05 6 6 -0.08 -0.06 -0.02 0.01 -0.05 0.07 0.03 0.01 -0.08 7 1 0.23 -0.08 0.18 -0.11 -0.06 0.01 -0.12 -0.09 0.06 8 1 0.41 0.07 0.08 -0.19 -0.25 0.03 0.09 0.36 -0.04 9 6 0.04 0.00 0.00 -0.01 0.10 0.02 0.06 0.02 -0.16 10 1 0.05 -0.01 0.00 0.00 0.54 0.03 0.04 0.12 -0.18 11 6 -0.08 0.07 -0.02 -0.01 -0.05 -0.07 -0.03 0.01 0.08 12 1 0.23 0.09 0.18 0.11 -0.06 -0.01 0.12 -0.09 -0.06 13 1 0.42 -0.08 0.08 0.19 -0.25 -0.03 -0.09 0.37 0.04 14 6 -0.06 -0.06 -0.02 0.02 -0.05 0.05 -0.03 -0.02 0.10 15 1 0.16 -0.10 0.16 -0.15 -0.11 0.04 0.07 0.06 -0.05 16 1 0.37 0.07 0.08 -0.14 -0.12 0.02 -0.15 -0.45 0.05 25 26 27 A A A Frequencies -- 1409.0953 1421.1224 1580.8026 Red. masses -- 1.9449 1.3953 1.3694 Frc consts -- 2.2753 1.6603 2.0162 IR Inten -- 2.2358 0.3529 8.5007 Raman Activ -- 6.3312 34.7803 0.0721 Depolar (P) -- 0.7500 0.7500 0.0753 Depolar (U) -- 0.8571 0.8571 0.1400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.14 0.02 -0.06 -0.05 0.00 0.12 0.00 2 1 -0.03 -0.27 0.17 0.01 -0.60 -0.06 0.00 -0.48 0.00 3 6 0.02 0.00 -0.05 -0.03 0.05 0.07 -0.02 -0.01 0.02 4 1 -0.13 0.09 0.05 0.06 0.02 0.04 0.11 -0.19 -0.23 5 1 0.07 -0.28 -0.03 -0.09 0.31 0.06 0.01 -0.17 0.03 6 6 0.05 0.04 -0.10 0.01 0.03 -0.02 0.02 -0.01 -0.03 7 1 -0.16 -0.05 0.00 0.03 0.05 -0.05 -0.11 -0.19 0.22 8 1 0.12 0.45 -0.07 0.03 0.06 -0.03 0.00 -0.15 -0.03 9 6 -0.06 0.03 0.14 0.02 0.06 -0.05 0.00 0.12 0.00 10 1 -0.03 0.27 0.16 0.01 0.60 -0.06 0.00 -0.48 0.00 11 6 0.05 -0.04 -0.10 0.01 -0.03 -0.02 -0.02 -0.01 0.03 12 1 -0.15 0.05 0.00 0.03 -0.05 -0.05 0.11 -0.19 -0.22 13 1 0.12 -0.45 -0.07 0.03 -0.06 -0.03 0.00 -0.15 0.03 14 6 0.02 0.00 -0.05 -0.03 -0.05 0.07 0.02 -0.01 -0.02 15 1 -0.13 -0.08 0.05 0.06 -0.02 0.04 -0.11 -0.19 0.23 16 1 0.06 0.28 -0.03 -0.09 -0.31 0.06 -0.01 -0.17 -0.03 28 29 30 A A A Frequencies -- 1604.5309 1676.4547 1679.9138 Red. masses -- 1.2118 1.3997 1.2463 Frc consts -- 1.8381 2.3178 2.0722 IR Inten -- 0.0089 0.0036 9.4418 Raman Activ -- 28.6926 3.8343 0.0757 Depolar (P) -- 0.7500 0.7361 0.7488 Depolar (U) -- 0.8571 0.8480 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.01 0.08 -0.01 -0.02 0.00 0.02 2 1 0.00 0.28 0.00 0.01 -0.20 -0.02 -0.01 0.01 0.03 3 6 0.00 -0.01 -0.02 -0.02 -0.03 0.00 0.01 -0.06 -0.03 4 1 -0.08 0.19 0.30 0.04 -0.02 0.05 -0.07 0.15 0.31 5 1 0.06 0.28 -0.02 0.05 0.11 0.00 0.06 0.32 -0.05 6 6 0.00 -0.01 0.02 0.01 -0.09 0.04 0.01 0.06 -0.04 7 1 0.07 0.19 -0.29 0.03 0.15 -0.42 -0.07 -0.15 0.33 8 1 -0.06 0.26 0.02 -0.11 0.47 0.05 0.06 -0.34 -0.05 9 6 0.00 0.09 0.00 -0.01 0.08 0.01 -0.02 0.01 0.02 10 1 0.00 -0.28 0.00 -0.01 -0.20 0.02 -0.01 -0.02 0.03 11 6 0.00 0.01 0.02 -0.01 -0.09 -0.04 0.01 -0.07 -0.04 12 1 0.07 -0.19 -0.29 -0.02 0.15 0.40 -0.07 0.16 0.34 13 1 -0.06 -0.26 0.02 0.11 0.46 -0.05 0.06 0.35 -0.05 14 6 0.00 0.01 -0.02 0.02 -0.03 0.00 0.01 0.05 -0.03 15 1 -0.08 -0.20 0.30 -0.04 -0.01 -0.07 -0.07 -0.15 0.30 16 1 0.06 -0.28 -0.02 -0.05 0.12 0.00 0.05 -0.30 -0.05 31 32 33 A A A Frequencies -- 1682.7375 1751.0598 3308.4272 Red. masses -- 1.3163 2.7775 1.0756 Frc consts -- 2.1961 5.0177 6.9365 IR Inten -- 0.0040 0.0231 22.7770 Raman Activ -- 10.5942 42.2585 0.1398 Depolar (P) -- 0.7389 0.7500 0.7216 Depolar (U) -- 0.8498 0.8571 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.02 0.00 -0.22 -0.01 0.02 0.00 -0.05 2 1 0.01 0.12 -0.03 0.00 0.36 -0.01 -0.20 0.00 0.55 3 6 0.00 0.09 0.04 -0.02 0.13 0.04 0.00 -0.02 0.00 4 1 0.05 -0.17 -0.41 0.03 -0.01 -0.23 0.06 0.19 -0.10 5 1 -0.09 -0.44 0.06 -0.04 -0.33 0.07 -0.02 0.00 0.10 6 6 -0.02 -0.02 0.02 0.02 0.11 -0.03 0.00 0.02 0.00 7 1 0.06 0.10 -0.16 -0.01 0.01 0.18 0.07 -0.22 -0.12 8 1 0.00 0.12 0.03 0.03 -0.29 -0.06 -0.02 0.00 0.13 9 6 -0.02 -0.05 0.02 0.00 0.22 -0.01 0.02 0.00 -0.05 10 1 -0.01 0.12 0.03 0.00 -0.36 -0.01 -0.20 0.00 0.56 11 6 0.02 -0.02 -0.02 0.02 -0.11 -0.03 0.00 -0.02 0.00 12 1 -0.06 0.10 0.17 -0.01 -0.01 0.18 0.07 0.23 -0.12 13 1 0.01 0.13 -0.03 0.03 0.29 -0.06 -0.02 0.00 0.13 14 6 0.00 0.09 -0.05 -0.02 -0.13 0.04 0.00 0.02 0.00 15 1 -0.06 -0.17 0.42 0.03 0.01 -0.23 0.06 -0.20 -0.11 16 1 0.09 -0.45 -0.06 -0.04 0.33 0.07 -0.02 0.00 0.10 34 35 36 A A A Frequencies -- 3309.5448 3316.0948 3319.9434 Red. masses -- 1.0780 1.0593 1.0563 Frc consts -- 6.9571 6.8630 6.8595 IR Inten -- 0.0841 1.4891 32.6825 Raman Activ -- 92.7990 35.3465 10.2610 Depolar (P) -- 0.7497 0.7480 0.0816 Depolar (U) -- 0.8570 0.8558 0.1509 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.21 0.00 0.59 -0.03 0.00 0.08 0.02 0.00 -0.06 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.03 0.01 4 1 0.05 0.18 -0.10 0.08 0.27 -0.15 -0.09 -0.29 0.16 5 1 -0.02 0.00 0.08 -0.05 0.01 0.26 0.06 -0.01 -0.30 6 6 0.00 0.02 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 7 1 0.06 -0.20 -0.11 -0.10 0.33 0.18 0.11 -0.35 -0.19 8 1 -0.02 0.00 0.11 0.06 0.02 -0.36 -0.07 -0.02 0.39 9 6 -0.02 0.00 0.05 0.00 -0.01 -0.01 0.00 0.00 -0.01 10 1 0.21 0.00 -0.57 -0.03 0.00 0.09 -0.03 0.00 0.07 11 6 0.00 0.02 0.00 0.00 0.03 0.02 0.00 0.03 0.02 12 1 -0.06 -0.20 0.11 -0.11 -0.35 0.19 -0.10 -0.33 0.18 13 1 0.02 0.00 -0.11 0.07 -0.02 -0.39 0.07 -0.02 -0.37 14 6 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 0.02 -0.01 15 1 -0.05 0.17 0.09 0.09 -0.29 -0.16 0.08 -0.26 -0.14 16 1 0.02 0.00 -0.08 -0.05 -0.01 0.28 -0.05 -0.01 0.26 37 38 39 A A A Frequencies -- 3323.2884 3327.6908 3394.5447 Red. masses -- 1.0712 1.0680 1.1160 Frc consts -- 6.9702 6.9677 7.5764 IR Inten -- 30.7968 0.7217 5.9175 Raman Activ -- 1.0399 360.3833 8.2863 Depolar (P) -- 0.7252 0.0777 0.6486 Depolar (U) -- 0.8407 0.1442 0.7869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.12 0.00 -0.32 -0.10 0.00 0.28 -0.01 0.00 0.03 3 6 0.00 -0.03 -0.02 0.00 0.03 0.02 -0.01 -0.02 0.03 4 1 0.08 0.29 -0.16 -0.09 -0.31 0.16 0.06 0.21 -0.10 5 1 -0.07 0.02 0.35 0.07 -0.02 -0.38 0.05 -0.02 -0.26 6 6 0.00 0.02 -0.01 0.00 -0.02 0.02 0.01 -0.03 -0.05 7 1 0.06 -0.20 -0.10 -0.06 0.21 0.11 -0.10 0.33 0.16 8 1 -0.05 -0.01 0.26 0.05 0.01 -0.28 -0.07 -0.03 0.40 9 6 -0.01 0.00 0.03 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.12 0.00 -0.33 0.10 0.00 -0.28 0.01 0.00 -0.03 11 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 -0.03 0.05 12 1 0.05 0.18 -0.10 0.06 0.20 -0.10 0.12 0.38 -0.19 13 1 -0.05 0.01 0.25 -0.05 0.01 0.27 0.08 -0.03 -0.46 14 6 0.00 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.02 -0.03 15 1 0.09 -0.31 -0.17 0.09 -0.30 -0.16 -0.07 0.22 0.11 16 1 -0.07 -0.02 0.37 -0.07 -0.02 0.37 -0.05 -0.02 0.28 40 41 42 A A A Frequencies -- 3398.4930 3399.9992 3403.3729 Red. masses -- 1.1148 1.1159 1.1139 Frc consts -- 7.5860 7.6001 7.6019 IR Inten -- 2.7520 0.3093 36.1570 Raman Activ -- 96.1339 124.1839 6.7593 Depolar (P) -- 0.7492 0.6719 0.7488 Depolar (U) -- 0.8566 0.8038 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 1 0.01 0.00 -0.02 0.04 0.00 -0.11 -0.04 0.00 0.12 3 6 0.01 0.02 -0.04 -0.01 -0.02 0.05 0.02 0.03 -0.05 4 1 -0.07 -0.25 0.12 0.09 0.32 -0.16 -0.10 -0.35 0.17 5 1 -0.06 0.02 0.31 0.07 -0.03 -0.39 -0.08 0.03 0.45 6 6 -0.02 0.03 0.05 -0.01 0.02 0.03 0.01 -0.02 -0.03 7 1 0.11 -0.35 -0.17 0.07 -0.24 -0.12 -0.06 0.21 0.10 8 1 0.07 0.03 -0.44 0.05 0.02 -0.29 -0.04 -0.02 0.27 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.02 0.00 -0.04 -0.04 0.00 0.11 -0.04 0.00 0.12 11 6 -0.01 -0.03 0.05 0.01 0.01 -0.03 0.01 0.01 -0.03 12 1 0.11 0.35 -0.17 -0.05 -0.18 0.09 -0.06 -0.18 0.09 13 1 0.07 -0.03 -0.44 -0.04 0.02 0.22 -0.04 0.02 0.24 14 6 0.01 -0.01 -0.02 0.02 -0.03 -0.05 0.01 -0.03 -0.05 15 1 -0.05 0.15 0.08 -0.11 0.37 0.19 -0.10 0.34 0.17 16 1 -0.04 -0.01 0.20 -0.09 -0.03 0.46 -0.08 -0.03 0.44 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 395.76552 495.00066 776.93915 X 0.99993 0.00013 -0.01156 Y -0.00013 1.00000 0.00001 Z 0.01156 -0.00001 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21885 0.17498 0.11148 Rotational constants (GHZ): 4.56013 3.64594 2.32289 1 imaginary frequencies ignored. Zero-point vibrational energy 397277.7 (Joules/Mol) 94.95165 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 289.97 432.91 540.64 585.47 713.99 (Kelvin) 722.25 745.77 1209.83 1210.04 1214.85 1249.09 1388.78 1556.88 1559.89 1580.05 1594.19 1619.85 1639.75 1683.47 1702.37 1713.90 1970.93 2012.52 2027.37 2044.68 2274.42 2308.56 2412.04 2417.02 2421.08 2519.38 4760.08 4761.69 4771.11 4776.65 4781.46 4787.80 4883.99 4889.67 4891.83 4896.69 Zero-point correction= 0.151315 (Hartree/Particle) Thermal correction to Energy= 0.156972 Thermal correction to Enthalpy= 0.157916 Thermal correction to Gibbs Free Energy= 0.122512 Sum of electronic and zero-point Energies= -231.463517 Sum of electronic and thermal Energies= -231.457860 Sum of electronic and thermal Enthalpies= -231.456916 Sum of electronic and thermal Free Energies= -231.492319 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.501 21.859 74.513 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.523 Vibrational 96.724 15.898 8.861 Vibration 1 0.638 1.838 2.119 Vibration 2 0.693 1.672 1.412 Vibration 3 0.747 1.522 1.056 Vibration 4 0.772 1.455 0.938 Vibration 5 0.852 1.258 0.668 Vibration 6 0.857 1.246 0.653 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.444927D-56 -56.351711 -129.754609 Total V=0 0.177113D+14 13.248252 30.505227 Vib (Bot) 0.109001D-68 -68.962570 -158.792186 Vib (Bot) 1 0.988788D+00 -0.004897 -0.011276 Vib (Bot) 2 0.631731D+00 -0.199468 -0.459292 Vib (Bot) 3 0.482592D+00 -0.316420 -0.728584 Vib (Bot) 4 0.435776D+00 -0.360737 -0.830627 Vib (Bot) 5 0.332295D+00 -0.478476 -1.101731 Vib (Bot) 6 0.326822D+00 -0.485688 -1.118338 Vib (Bot) 7 0.311879D+00 -0.506013 -1.165139 Vib (V=0) 0.433903D+01 0.637392 1.467650 Vib (V=0) 1 0.160802D+01 0.206291 0.475002 Vib (V=0) 2 0.130566D+01 0.115829 0.266707 Vib (V=0) 3 0.119491D+01 0.077334 0.178068 Vib (V=0) 4 0.116325D+01 0.065673 0.151218 Vib (V=0) 5 0.110035D+01 0.041531 0.095628 Vib (V=0) 6 0.109734D+01 0.040340 0.092887 Vib (V=0) 7 0.108930D+01 0.037146 0.085531 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139657D+06 5.145062 11.846943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001392 -0.000002067 -0.000083841 2 1 0.000016271 0.000000867 0.000008498 3 6 -0.008913066 -0.001836972 0.000404670 4 1 0.000010344 0.000007290 0.000004512 5 1 -0.000038907 0.000025039 0.000001484 6 6 -0.014124767 -0.002736440 0.000625602 7 1 0.000043314 -0.000023225 -0.000021143 8 1 -0.000000569 -0.000000952 -0.000012290 9 6 -0.000026059 0.000017460 -0.000104085 10 1 0.000001195 0.000002816 0.000001184 11 6 0.014093487 0.002801989 -0.000559383 12 1 -0.000015938 -0.000002213 0.000009473 13 1 0.000008814 -0.000055903 0.000029907 14 6 0.008987093 0.001851248 -0.000280698 15 1 -0.000008210 -0.000006066 -0.000007202 16 1 -0.000031608 -0.000042870 -0.000016688 ------------------------------------------------------------------- Cartesian Forces: Max 0.014124767 RMS 0.003480499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010269255 RMS 0.001448605 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00567 0.00951 0.01484 0.01619 0.01810 Eigenvalues --- 0.02032 0.02176 0.02457 0.02727 0.03010 Eigenvalues --- 0.03621 0.04172 0.04359 0.05598 0.06833 Eigenvalues --- 0.07568 0.09146 0.09525 0.10384 0.11233 Eigenvalues --- 0.11736 0.12156 0.14558 0.15395 0.17685 Eigenvalues --- 0.19893 0.31113 0.33528 0.36278 0.38467 Eigenvalues --- 0.38813 0.38989 0.39678 0.39845 0.39911 Eigenvalues --- 0.40139 0.42371 0.47268 0.52530 0.57083 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 59.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045987 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R2 2.60286 -0.00014 0.00000 0.00017 0.00017 2.60303 R3 2.61668 0.00018 0.00000 -0.00013 -0.00013 2.61656 R4 2.02976 0.00042 0.00000 0.00002 0.00002 2.02978 R5 2.02717 -0.00006 0.00000 -0.00010 -0.00010 2.02707 R6 4.19199 -0.00478 0.00000 0.00000 0.00000 4.19199 R7 4.75909 -0.00147 0.00000 0.00111 0.00111 4.76020 R8 5.00067 -0.00059 0.00000 0.00186 0.00186 5.00253 R9 4.76152 -0.00238 0.00000 -0.00131 -0.00131 4.76021 R10 2.03002 0.00001 0.00000 0.00002 0.00002 2.03005 R11 2.02773 0.00000 0.00000 0.00002 0.00002 2.02774 R12 4.15740 -0.01027 0.00000 0.00000 0.00000 4.15740 R13 4.75976 -0.00334 0.00000 0.00012 0.00012 4.75988 R14 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R15 2.61673 0.00014 0.00000 -0.00018 -0.00018 2.61656 R16 2.60282 -0.00015 0.00000 0.00021 0.00021 2.60303 R17 2.03007 -0.00001 0.00000 -0.00002 -0.00002 2.03005 R18 2.02788 0.00048 0.00000 -0.00013 -0.00013 2.02774 R19 2.02979 0.00000 0.00000 -0.00001 -0.00001 2.02978 R20 2.02715 0.00000 0.00000 -0.00007 -0.00007 2.02707 A1 2.06244 0.00014 0.00000 -0.00007 -0.00007 2.06237 A2 2.05981 -0.00022 0.00000 0.00014 0.00014 2.05995 A3 2.12997 0.00009 0.00000 0.00002 0.00002 2.12999 A4 2.09814 0.00022 0.00000 -0.00008 -0.00008 2.09806 A5 2.09369 -0.00061 0.00000 0.00003 0.00003 2.09372 A6 1.54808 -0.00046 0.00000 0.00045 0.00045 1.54853 A7 2.00941 -0.00002 0.00000 0.00003 0.00003 2.00944 A8 2.06453 0.00121 0.00000 -0.00086 -0.00086 2.06366 A9 1.07354 -0.00130 0.00000 0.00058 0.00058 1.07413 A10 2.09307 -0.00030 0.00000 0.00020 0.00020 2.09327 A11 2.08819 0.00030 0.00000 -0.00006 -0.00006 2.08812 A12 1.55310 -0.00007 0.00000 -0.00007 -0.00007 1.55303 A13 2.00680 -0.00002 0.00000 -0.00033 -0.00033 2.00647 A14 1.48662 -0.00052 0.00000 0.00101 0.00101 1.48763 A15 2.08106 0.00053 0.00000 -0.00041 -0.00041 2.08065 A16 2.05989 0.00016 0.00000 0.00005 0.00005 2.05995 A17 2.06241 -0.00021 0.00000 -0.00004 -0.00004 2.06237 A18 2.13003 0.00006 0.00000 -0.00004 -0.00004 2.12999 A19 2.09321 -0.00006 0.00000 0.00006 0.00006 2.09327 A20 2.08838 -0.00046 0.00000 -0.00026 -0.00026 2.08812 A21 2.00633 -0.00002 0.00000 0.00013 0.00013 2.00647 A22 1.05725 -0.00357 0.00000 -0.00006 -0.00006 1.05719 A23 1.54850 -0.00130 0.00000 0.00003 0.00003 1.54853 A24 1.48003 -0.00050 0.00000 -0.00013 -0.00013 1.47990 A25 2.06290 0.00179 0.00000 0.00075 0.00075 2.06366 A26 2.09818 0.00015 0.00000 -0.00012 -0.00012 2.09806 A27 2.09394 -0.00003 0.00000 -0.00022 -0.00022 2.09372 A28 2.00937 -0.00008 0.00000 0.00006 0.00006 2.00943 A29 1.07463 -0.00170 0.00000 -0.00050 -0.00050 1.07413 A30 1.33156 -0.00139 0.00000 -0.00046 -0.00046 1.33110 D1 -0.24063 0.00005 0.00000 0.00029 0.00029 -0.24034 D2 -2.93793 0.00109 0.00000 0.00035 0.00035 -2.93758 D3 1.21108 0.00014 0.00000 0.00107 0.00107 1.21215 D4 -3.11203 0.00002 0.00000 -0.00014 -0.00014 -3.11217 D5 0.47386 0.00106 0.00000 -0.00008 -0.00008 0.47378 D6 -1.66032 0.00011 0.00000 0.00064 0.00064 -1.65968 D7 0.25614 0.00023 0.00000 0.00022 0.00022 0.25636 D8 2.92042 0.00016 0.00000 -0.00033 -0.00033 2.92009 D9 -1.20724 0.00085 0.00000 -0.00089 -0.00089 -1.20812 D10 3.12792 0.00032 0.00000 0.00062 0.00062 3.12854 D11 -0.49098 0.00024 0.00000 0.00007 0.00007 -0.49091 D12 1.66455 0.00094 0.00000 -0.00049 -0.00049 1.66406 D13 -1.79458 0.00016 0.00000 0.00007 0.00007 -1.79450 D14 1.76976 0.00108 0.00000 0.00015 0.00015 1.76992 D15 0.06048 0.00001 0.00000 0.00006 0.00006 0.06054 D16 2.01684 -0.00060 0.00000 -0.00016 -0.00016 2.01668 D17 -0.14236 0.00001 0.00000 -0.00020 -0.00020 -0.14256 D18 2.01698 -0.00030 0.00000 -0.00030 -0.00030 2.01668 D19 -2.16311 0.00004 0.00000 -0.00042 -0.00042 -2.16353 D20 -0.14225 -0.00003 0.00000 -0.00031 -0.00031 -0.14256 D21 -2.01855 -0.00062 0.00000 -0.00057 -0.00057 -2.01912 D22 2.16770 -0.00036 0.00000 -0.00071 -0.00071 2.16699 D23 0.14301 -0.00013 0.00000 -0.00083 -0.00083 0.14218 D24 0.25587 0.00002 0.00000 0.00050 0.00050 0.25637 D25 2.91971 -0.00127 0.00000 0.00038 0.00038 2.92009 D26 3.12813 0.00004 0.00000 0.00041 0.00041 3.12854 D27 -0.49121 -0.00124 0.00000 0.00030 0.00030 -0.49091 D28 1.21241 -0.00129 0.00000 -0.00025 -0.00025 1.21215 D29 -0.24021 0.00007 0.00000 -0.00013 -0.00013 -0.24035 D30 -2.93818 -0.00002 0.00000 0.00060 0.00060 -2.93759 D31 -1.65948 -0.00137 0.00000 -0.00019 -0.00019 -1.65967 D32 -3.11211 -0.00002 0.00000 -0.00006 -0.00006 -3.11217 D33 0.47311 -0.00010 0.00000 0.00067 0.00067 0.47378 D34 1.80970 0.00128 0.00000 -0.00009 -0.00009 1.80960 D35 -1.78692 0.00005 0.00000 -0.00022 -0.00022 -1.78714 D36 0.06039 0.00004 0.00000 0.00015 0.00015 0.06054 D37 -0.29202 -0.00013 0.00000 0.00031 0.00031 -0.29171 D38 -1.79420 0.00049 0.00000 -0.00030 -0.00030 -1.79450 D39 -2.14660 0.00032 0.00000 -0.00014 -0.00014 -2.14675 D40 1.76949 0.00035 0.00000 0.00043 0.00043 1.76992 D41 1.41708 0.00018 0.00000 0.00059 0.00059 1.41767 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001857 0.001800 NO RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-1.589872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RHF|3-21G|C6H10|DSB113|04-Mar-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.4084258497,0.4532313378,0.0474791939|H,0.31 71862927,1.5245225003,0.0896785944|C,0.3688764519,-0.2498413111,1.2312 371412|H,0.4725175106,0.2639329887,2.1687824463|H,0.6417643056,-1.2871 547757,1.2475893052|C,0.2444967004,-0.165683846,-1.1802966604|H,0.2689 967086,0.4176739119,-2.0820099433|H,0.5268968741,-1.1941565745,-1.2981 174089|C,-1.9597135988,-1.301937336,0.0972444196|H,-1.8697577966,-2.37 32457654,0.0528427452|C,-1.9113919993,-0.5951420213,-1.0925201327|H,-2 .0246159005,-1.11149007,-2.0277263271|H,-2.1996844429,0.4383959792,-1. 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THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 18:48:38 2016.