Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10576. 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 08-Dec-2015 ****************************************** %chk=D:\Transition states\Tut part 2\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 0.01128 0.29211 -0.25659 H 0.01069 1.36757 -0.27641 C 0.03954 -0.33377 0.98258 H 0.06019 0.23107 1.89373 H 0.04152 -1.40469 1.06364 C -0.01628 -0.37902 -1.47187 H -0.03753 0.15185 -2.40321 H -0.01708 -1.4522 -1.51342 C -2.15477 -0.58961 -0.39879 H -2.16911 -1.66514 -0.39255 C -2.11473 0.06564 0.82478 H -2.09848 -0.47723 1.74928 H -2.09887 1.13809 0.87988 C -2.17751 0.05224 -1.62988 H -2.20838 -0.50068 -2.54802 H -2.16479 1.12402 -1.6974 Add virtual bond connecting atoms C9 and C1 Dist= 4.43D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.15D+00. Add virtual bond connecting atoms H12 and C3 Dist= 4.30D+00. Add virtual bond connecting atoms H12 and H4 Dist= 4.30D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.18D+00. The following ModRedundant input section has been read: B 3 11 F B 6 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(1,9) 2.3429 estimate D2E/DX2 ! ! R5 R(3,4) 1.0722 estimate D2E/DX2 ! ! R6 R(3,5) 1.074 estimate D2E/DX2 ! ! R7 R(3,11) 2.1967 Frozen ! ! R8 R(3,12) 2.2759 estimate D2E/DX2 ! ! R9 R(4,12) 2.2765 estimate D2E/DX2 ! ! R10 R(6,7) 1.0722 estimate D2E/DX2 ! ! R11 R(6,8) 1.074 estimate D2E/DX2 ! ! R12 R(6,14) 2.2095 Frozen ! ! R13 R(9,10) 1.0756 estimate D2E/DX2 ! ! R14 R(9,11) 1.3885 estimate D2E/DX2 ! ! R15 R(9,14) 1.3885 estimate D2E/DX2 ! ! R16 R(11,12) 1.0722 estimate D2E/DX2 ! ! R17 R(11,13) 1.074 estimate D2E/DX2 ! ! R18 R(14,15) 1.0722 estimate D2E/DX2 ! ! R19 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(2,1,9) 112.002 estimate D2E/DX2 ! ! A4 A(3,1,6) 124.3054 estimate D2E/DX2 ! ! A5 A(3,1,9) 84.4539 estimate D2E/DX2 ! ! A6 A(6,1,9) 75.324 estimate D2E/DX2 ! ! A7 A(1,3,4) 121.4197 estimate D2E/DX2 ! ! A8 A(1,3,5) 121.1212 estimate D2E/DX2 ! ! A9 A(1,3,11) 80.4433 estimate D2E/DX2 ! ! A10 A(1,3,12) 108.0553 estimate D2E/DX2 ! ! A11 A(4,3,5) 117.4591 estimate D2E/DX2 ! ! A12 A(4,3,11) 89.0917 estimate D2E/DX2 ! ! A13 A(5,3,11) 100.8674 estimate D2E/DX2 ! ! A14 A(5,3,12) 85.0349 estimate D2E/DX2 ! ! A15 A(1,6,7) 121.4197 estimate D2E/DX2 ! ! A16 A(1,6,8) 121.1212 estimate D2E/DX2 ! ! A17 A(1,6,14) 89.2929 estimate D2E/DX2 ! ! A18 A(7,6,8) 117.4591 estimate D2E/DX2 ! ! A19 A(7,6,14) 79.7385 estimate D2E/DX2 ! ! A20 A(8,6,14) 101.0426 estimate D2E/DX2 ! ! A21 A(1,9,10) 112.8463 estimate D2E/DX2 ! ! A22 A(1,9,11) 75.0652 estimate D2E/DX2 ! ! A23 A(1,9,14) 83.9725 estimate D2E/DX2 ! ! A24 A(10,9,11) 117.8473 estimate D2E/DX2 ! ! A25 A(10,9,14) 117.8473 estimate D2E/DX2 ! ! A26 A(11,9,14) 124.3054 estimate D2E/DX2 ! ! A27 A(3,11,9) 90.3309 estimate D2E/DX2 ! ! A28 A(3,11,13) 99.404 estimate D2E/DX2 ! ! A29 A(9,11,12) 121.4197 estimate D2E/DX2 ! ! A30 A(9,11,13) 121.1212 estimate D2E/DX2 ! ! A31 A(12,11,13) 117.4591 estimate D2E/DX2 ! ! A32 A(4,12,11) 84.9262 estimate D2E/DX2 ! ! A33 A(6,14,9) 80.2327 estimate D2E/DX2 ! ! A34 A(6,14,15) 89.3551 estimate D2E/DX2 ! ! A35 A(6,14,16) 100.8181 estimate D2E/DX2 ! ! A36 A(9,14,15) 121.4197 estimate D2E/DX2 ! ! A37 A(9,14,16) 121.1212 estimate D2E/DX2 ! ! A38 A(15,14,16) 117.4591 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(2,1,3,11) 83.0106 estimate D2E/DX2 ! ! D4 D(2,1,3,12) 84.8089 estimate D2E/DX2 ! ! D5 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D7 D(6,1,3,11) -96.9894 estimate D2E/DX2 ! ! D8 D(6,1,3,12) -95.1911 estimate D2E/DX2 ! ! D9 D(9,1,3,4) -111.9873 estimate D2E/DX2 ! ! D10 D(9,1,3,5) 68.0127 estimate D2E/DX2 ! ! D11 D(9,1,3,11) -28.9766 estimate D2E/DX2 ! ! D12 D(9,1,3,12) -27.1783 estimate D2E/DX2 ! ! D13 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D14 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D15 D(2,1,6,14) -77.5079 estimate D2E/DX2 ! ! D16 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D18 D(3,1,6,14) 102.4921 estimate D2E/DX2 ! ! D19 D(9,1,6,7) 107.4358 estimate D2E/DX2 ! ! D20 D(9,1,6,8) -72.5642 estimate D2E/DX2 ! ! D21 D(9,1,6,14) 29.9279 estimate D2E/DX2 ! ! D22 D(2,1,9,10) 179.2801 estimate D2E/DX2 ! ! D23 D(2,1,9,11) -66.3751 estimate D2E/DX2 ! ! D24 D(2,1,9,14) 61.5561 estimate D2E/DX2 ! ! D25 D(3,1,9,10) -62.8838 estimate D2E/DX2 ! ! D26 D(3,1,9,11) 51.4609 estimate D2E/DX2 ! ! D27 D(3,1,9,14) 179.3921 estimate D2E/DX2 ! ! D28 D(6,1,9,10) 64.7623 estimate D2E/DX2 ! ! D29 D(6,1,9,11) 179.1071 estimate D2E/DX2 ! ! D30 D(6,1,9,14) -52.9617 estimate D2E/DX2 ! ! D31 D(1,3,11,9) 54.4513 estimate D2E/DX2 ! ! D32 D(1,3,11,13) -67.2073 estimate D2E/DX2 ! ! D33 D(4,3,11,9) 176.5497 estimate D2E/DX2 ! ! D34 D(4,3,11,13) 54.8912 estimate D2E/DX2 ! ! D35 D(5,3,11,9) -65.6396 estimate D2E/DX2 ! ! D36 D(5,3,11,13) 172.7018 estimate D2E/DX2 ! ! D37 D(11,4,12,3) 59.7813 estimate D2E/DX2 ! ! D38 D(1,6,14,9) -55.7247 estimate D2E/DX2 ! ! D39 D(1,6,14,15) -177.7938 estimate D2E/DX2 ! ! D40 D(1,6,14,16) 64.3446 estimate D2E/DX2 ! ! D41 D(7,6,14,9) -177.8688 estimate D2E/DX2 ! ! D42 D(7,6,14,15) 60.0621 estimate D2E/DX2 ! ! D43 D(7,6,14,16) -57.7995 estimate D2E/DX2 ! ! D44 D(8,6,14,9) 65.8919 estimate D2E/DX2 ! ! D45 D(8,6,14,15) -56.1772 estimate D2E/DX2 ! ! D46 D(8,6,14,16) -174.0388 estimate D2E/DX2 ! ! D47 D(1,9,11,3) -29.4804 estimate D2E/DX2 ! ! D48 D(1,9,11,12) -108.2734 estimate D2E/DX2 ! ! D49 D(1,9,11,13) 71.7266 estimate D2E/DX2 ! ! D50 D(10,9,11,3) 78.793 estimate D2E/DX2 ! ! D51 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D52 D(10,9,11,13) 180.0 estimate D2E/DX2 ! ! D53 D(14,9,11,3) -101.207 estimate D2E/DX2 ! ! D54 D(14,9,11,12) -180.0 estimate D2E/DX2 ! ! D55 D(14,9,11,13) 0.0 estimate D2E/DX2 ! ! D56 D(1,9,14,6) 29.4995 estimate D2E/DX2 ! ! D57 D(1,9,14,15) 112.6916 estimate D2E/DX2 ! ! D58 D(1,9,14,16) -67.3084 estimate D2E/DX2 ! ! D59 D(10,9,14,6) -83.1921 estimate D2E/DX2 ! ! D60 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D61 D(10,9,14,16) 180.0 estimate D2E/DX2 ! ! D62 D(11,9,14,6) 96.8079 estimate D2E/DX2 ! ! D63 D(11,9,14,15) 180.0 estimate D2E/DX2 ! ! D64 D(11,9,14,16) 0.0 estimate D2E/DX2 ! ! D65 D(9,11,12,4) 108.9599 estimate D2E/DX2 ! ! D66 D(13,11,12,4) -71.0401 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 0.011278 0.292109 -0.256592 2 1 0 0.010688 1.367571 -0.276408 3 6 0 0.039542 -0.333768 0.982579 4 1 0 0.060192 0.231072 1.893730 5 1 0 0.041524 -1.404686 1.063640 6 6 0 -0.016275 -0.379022 -1.471867 7 1 0 -0.037526 0.151848 -2.403206 8 1 0 -0.017081 -1.452200 -1.513423 9 6 0 -2.154769 -0.589608 -0.398786 10 1 0 -2.169108 -1.665138 -0.392551 11 6 0 -2.114734 0.065635 0.824783 12 1 0 -2.098476 -0.477228 1.749284 13 1 0 -2.098872 1.138087 0.879881 14 6 0 -2.177512 0.052241 -1.629875 15 1 0 -2.208379 -0.500677 -2.548024 16 1 0 -2.164786 1.124024 -1.697405 --------------------------------------------------------------------- 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 2.342948 2.921426 2.605499 3.291686 2.761657 10 H 2.933153 3.736619 2.922612 3.713822 2.659929 11 C 2.395953 2.724899 2.196663 2.429057 2.620753 12 H 3.011060 3.457641 2.275860 2.276488 2.431026 13 H 2.541650 2.416591 2.598023 2.551887 3.328778 14 C 2.595042 2.889668 3.448079 4.177929 3.781770 15 H 3.287255 3.684406 4.188814 5.040937 4.350105 16 H 2.739211 2.609834 3.763845 4.317886 4.345750 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 2.401876 3.008351 2.560506 0.000000 10 H 2.730148 3.447872 2.435758 1.075644 0.000000 11 C 3.142586 3.839550 3.488722 1.388549 2.116704 12 H 3.836798 4.678294 3.990994 2.151745 2.450220 13 H 3.488488 4.000060 4.095283 2.150126 3.079300 14 C 2.209502 2.277609 2.635216 1.388549 2.116704 15 H 2.445043 2.271423 2.603379 2.151745 2.450220 16 H 2.631751 2.443055 3.359080 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 0.549421 0.927204 0.451238 2 1 0 0.538236 0.919583 1.526797 3 6 0 1.664935 0.404603 -0.189530 4 1 0 2.491562 0.004967 0.364226 5 1 0 1.731475 0.385863 -1.261286 6 6 0 -0.552603 1.458998 -0.205120 7 1 0 -1.390627 1.850869 0.336934 8 1 0 -0.596844 1.492932 -1.277655 9 6 0 -0.557305 -0.930228 -0.451262 10 1 0 -0.564963 -0.929833 -1.526879 11 6 0 0.557642 -1.454366 0.189238 12 1 0 1.387237 -1.847443 -0.364775 13 1 0 0.620744 -1.480932 1.261037 14 6 0 -1.663016 -0.406566 0.205433 15 1 0 -2.500413 -0.013086 -0.336423 16 1 0 -1.710851 -0.380788 1.278041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7586333 4.0555881 2.6060487 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 234.2122955829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724710. 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) = -231.527633846 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0009 ********************************************************************** 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 -- -11.17927 -11.17884 -11.16110 -11.16061 -11.15424 Alpha occ. eigenvalues -- -11.15353 -1.11132 -1.02210 -0.95624 -0.87120 Alpha occ. eigenvalues -- -0.76552 -0.76111 -0.65031 -0.63761 -0.61386 Alpha occ. eigenvalues -- -0.58563 -0.54687 -0.51488 -0.51427 -0.49735 Alpha occ. eigenvalues -- -0.49348 -0.28479 -0.25667 Alpha virt. eigenvalues -- 0.12597 0.20776 0.26148 0.26568 0.27239 Alpha virt. eigenvalues -- 0.30045 0.32062 0.33641 0.36419 0.37968 Alpha virt. eigenvalues -- 0.38062 0.38133 0.43785 0.52591 0.55070 Alpha virt. eigenvalues -- 0.57266 0.62001 0.87562 0.88060 0.92470 Alpha virt. eigenvalues -- 0.94216 0.96698 1.01417 1.03775 1.06717 Alpha virt. eigenvalues -- 1.06914 1.08940 1.10018 1.15550 1.18935 Alpha virt. eigenvalues -- 1.22735 1.29330 1.30048 1.32770 1.35253 Alpha virt. eigenvalues -- 1.35320 1.38449 1.41610 1.41989 1.42724 Alpha virt. eigenvalues -- 1.47850 1.56196 1.58569 1.65991 1.76336 Alpha virt. eigenvalues -- 1.82635 1.85310 2.09994 2.20982 2.33692 Alpha virt. eigenvalues -- 2.63201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460644 0.405959 0.472707 -0.046049 -0.050871 0.490022 2 H 0.405959 0.448326 -0.039429 -0.001296 0.001830 -0.037511 3 C 0.472707 -0.039429 5.344339 0.391912 0.395736 -0.093504 4 H -0.046049 -0.001296 0.391912 0.449781 -0.020354 0.002434 5 H -0.050871 0.001830 0.395736 -0.020354 0.456899 0.001870 6 C 0.490022 -0.037511 -0.093504 0.002434 0.001870 5.415333 7 H -0.045965 -0.001359 0.002436 -0.000044 0.000009 0.395890 8 H -0.052737 0.001865 0.001592 0.000013 0.001425 0.399936 9 C -0.196399 0.000754 -0.067457 0.000988 -0.000119 -0.109717 10 H 0.000781 0.000031 0.000902 0.000025 0.000607 0.000328 11 C -0.110280 0.000216 0.029133 -0.008116 -0.007486 -0.032182 12 H -0.001154 0.000091 -0.010914 -0.001986 -0.000475 0.000265 13 H -0.002591 0.000422 -0.009499 0.000002 0.000414 0.000834 14 C -0.068679 0.000824 -0.009380 0.000003 0.000219 0.025237 15 H 0.000954 0.000030 -0.000001 0.000000 0.000001 -0.007328 16 H -0.000266 0.000665 0.000227 0.000000 0.000004 -0.007182 7 8 9 10 11 12 1 C -0.045965 -0.052737 -0.196399 0.000781 -0.110280 -0.001154 2 H -0.001359 0.001865 0.000754 0.000031 0.000216 0.000091 3 C 0.002436 0.001592 -0.067457 0.000902 0.029133 -0.010914 4 H -0.000044 0.000013 0.000988 0.000025 -0.008116 -0.001986 5 H 0.000009 0.001425 -0.000119 0.000607 -0.007486 -0.000475 6 C 0.395890 0.399936 -0.109717 0.000328 -0.032182 0.000265 7 H 0.455457 -0.020059 -0.001313 0.000088 0.000264 -0.000001 8 H -0.020059 0.466424 -0.002049 0.000396 0.000812 -0.000006 9 C -0.001313 -0.002049 5.457411 0.406005 0.484288 -0.045721 10 H 0.000088 0.000396 0.406005 0.447940 -0.037534 -0.001371 11 C 0.000264 0.000812 0.484288 -0.037534 5.422507 0.395627 12 H -0.000001 -0.000006 -0.045721 -0.001371 0.395627 0.454541 13 H -0.000008 -0.000003 -0.052678 0.001861 0.400212 -0.019967 14 C -0.010660 -0.008152 0.477970 -0.039202 -0.093687 0.002440 15 H -0.001959 0.000041 -0.045876 -0.001309 0.002427 -0.000044 16 H -0.000428 0.000366 -0.050951 0.001829 0.001872 0.000009 13 14 15 16 1 C -0.002591 -0.068679 0.000954 -0.000266 2 H 0.000422 0.000824 0.000030 0.000665 3 C -0.009499 -0.009380 -0.000001 0.000227 4 H 0.000002 0.000003 0.000000 0.000000 5 H 0.000414 0.000219 0.000001 0.000004 6 C 0.000834 0.025237 -0.007328 -0.007182 7 H -0.000008 -0.010660 -0.001959 -0.000428 8 H -0.000003 -0.008152 0.000041 0.000366 9 C -0.052678 0.477970 -0.045876 -0.050951 10 H 0.001861 -0.039202 -0.001309 0.001829 11 C 0.400212 -0.093687 0.002427 0.001872 12 H -0.019967 0.002440 -0.000044 0.000009 13 H 0.466900 0.001671 0.000013 0.001415 14 C 0.001671 5.341582 0.391706 0.395552 15 H 0.000013 0.391706 0.449218 -0.020440 16 H 0.001415 0.395552 -0.020440 0.457283 Mulliken charges: 1 1 C -0.256076 2 H 0.218582 3 C -0.408801 4 H 0.232687 5 H 0.220292 6 C -0.444724 7 H 0.227652 8 H 0.210137 9 C -0.255135 10 H 0.218624 11 C -0.448074 12 H 0.228665 13 H 0.211001 14 C -0.407443 15 H 0.232566 16 H 0.220045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037494 3 C 0.044179 6 C -0.006935 9 C -0.036511 11 C -0.008407 14 C 0.045169 Electronic spatial extent (au): = 553.3889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0054 Y= -0.0030 Z= 0.0000 Tot= 0.0062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5234 YY= -46.6642 ZZ= -35.6380 XY= -4.5734 XZ= -0.5724 YZ= -0.6148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0852 YY= -7.0557 ZZ= 3.9705 XY= -4.5734 XZ= -0.5724 YZ= -0.6148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1114 YYY= 0.0221 ZZZ= -0.0100 XYY= -0.0083 XXY= -0.0081 XXZ= -0.0223 XZZ= 0.0264 YZZ= -0.0061 YYZ= -0.1248 XYZ= -0.0454 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.8981 YYYY= -349.6642 ZZZZ= -91.9193 XXXY= -20.2922 XXXZ= 1.0473 YYYX= -17.6409 YYYZ= -1.0614 ZZZX= -1.4169 ZZZY= -1.6341 XXYY= -115.7860 XXZZ= -72.3365 YYZZ= -67.0333 XXYZ= -0.3406 YYXZ= -2.2699 ZZXY= -2.1596 N-N= 2.342122955829D+02 E-N=-1.006656812746D+03 KE= 2.313185356842D+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 0.116971164 -0.007902170 -0.007095922 2 1 -0.000767648 -0.001154549 0.000136454 3 6 -0.024721558 0.026716873 -0.027725519 4 1 0.011286290 -0.000158731 -0.001195938 5 1 0.004404934 0.001163590 0.000010315 6 6 -0.008119173 0.029686779 0.017288016 7 1 0.016675551 0.000212137 0.000847375 8 1 0.004307924 0.001766027 -0.001404612 9 6 -0.115546026 0.008160430 0.003494456 10 1 0.000778661 0.001120337 -0.000129783 11 6 0.010708517 -0.027956223 -0.015151064 12 1 -0.017178187 -0.000043459 -0.000746061 13 1 -0.005619384 -0.001827033 0.001484371 14 6 0.021653762 -0.028881871 0.029039122 15 1 -0.010710840 0.000231008 0.001278337 16 1 -0.004123987 -0.001133143 -0.000129548 ------------------------------------------------------------------- Cartesian Forces: Max 0.116971164 RMS 0.026910334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048635674 RMS 0.009245015 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 --- 0.01124 0.02225 0.02807 0.03318 0.03409 Eigenvalues --- 0.03690 0.03877 0.04082 0.04426 0.04548 Eigenvalues --- 0.04727 0.05039 0.05483 0.06419 0.07353 Eigenvalues --- 0.07706 0.08006 0.08243 0.08363 0.08573 Eigenvalues --- 0.08726 0.08941 0.10187 0.11254 0.13476 Eigenvalues --- 0.15710 0.33198 0.34350 0.36526 0.36526 Eigenvalues --- 0.36731 0.36731 0.36731 0.36731 0.36950 Eigenvalues --- 0.36950 0.38445 0.41381 0.42565 0.43734 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.71595016D-02 EMin= 1.12392312D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.03274466 RMS(Int)= 0.00148390 Iteration 2 RMS(Cart)= 0.00128586 RMS(Int)= 0.00070378 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00070378 Iteration 1 RMS(Cart)= 0.00014682 RMS(Int)= 0.00009023 Iteration 2 RMS(Cart)= 0.00004216 RMS(Int)= 0.00009940 Iteration 3 RMS(Cart)= 0.00001609 RMS(Int)= 0.00010800 Iteration 4 RMS(Cart)= 0.00000815 RMS(Int)= 0.00011316 Iteration 5 RMS(Cart)= 0.00000457 RMS(Int)= 0.00011618 Iteration 6 RMS(Cart)= 0.00000262 RMS(Int)= 0.00011794 Iteration 7 RMS(Cart)= 0.00000150 RMS(Int)= 0.00011897 Iteration 8 RMS(Cart)= 0.00000086 RMS(Int)= 0.00011956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00116 0.00000 -0.00179 -0.00179 2.03088 R2 2.62398 -0.02153 0.00000 -0.03121 -0.03096 2.59302 R3 2.62398 -0.02538 0.00000 -0.03308 -0.03384 2.59014 R4 4.42753 0.04864 0.00000 0.22193 0.21909 4.64662 R5 2.02621 -0.00401 0.00000 -0.00393 -0.00405 2.02217 R6 2.02953 -0.00115 0.00000 -0.00177 -0.00177 2.02776 R7 4.15109 0.01096 0.00000 0.00000 0.00001 4.15110 R8 4.30075 0.01470 0.00000 0.05491 0.05475 4.35550 R9 4.30194 0.00961 0.00000 0.05907 0.05869 4.36063 R10 2.02621 -0.00096 0.00000 -0.00147 -0.00147 2.02474 R11 2.02953 -0.00171 0.00000 -0.00264 -0.00264 2.02689 R12 4.17535 0.03034 0.00000 0.00000 0.00000 4.17535 R13 2.03267 -0.00113 0.00000 -0.00175 -0.00175 2.03092 R14 2.62398 -0.02320 0.00000 -0.02899 -0.02920 2.59477 R15 2.62398 -0.02752 0.00000 -0.03801 -0.03758 2.58640 R16 2.02621 -0.00952 0.00000 -0.01504 -0.01504 2.01117 R17 2.02953 -0.00183 0.00000 -0.00282 -0.00282 2.02671 R18 2.02621 -0.00091 0.00000 -0.00139 -0.00139 2.02482 R19 2.02953 -0.00117 0.00000 -0.00180 -0.00180 2.02773 A1 2.05682 0.00206 0.00000 0.00221 0.00216 2.05898 A2 2.05682 -0.00155 0.00000 -0.00752 -0.00729 2.04954 A3 1.95480 -0.00144 0.00000 0.00783 0.00815 1.96295 A4 2.16954 -0.00050 0.00000 0.00531 0.00317 2.17271 A5 1.47400 -0.01185 0.00000 -0.05382 -0.05347 1.42053 A6 1.31465 0.00648 0.00000 -0.00411 -0.00506 1.30959 A7 2.11917 -0.00097 0.00000 0.00124 0.00054 2.11971 A8 2.11396 0.00097 0.00000 0.00110 0.00038 2.11434 A9 1.40400 0.01500 0.00000 0.06304 0.06358 1.46758 A10 1.88592 0.01131 0.00000 0.05591 0.05620 1.94213 A11 2.05005 0.00000 0.00000 -0.00233 -0.00254 2.04750 A12 1.55494 -0.00152 0.00000 0.00898 0.00892 1.56386 A13 1.76047 -0.00772 0.00000 -0.02119 -0.02139 1.73908 A14 1.48414 -0.00385 0.00000 -0.01067 -0.01070 1.47344 A15 2.11917 0.00017 0.00000 0.00166 0.00001 2.11918 A16 2.11396 0.00107 0.00000 -0.00115 -0.00172 2.11224 A17 1.55846 -0.00088 0.00000 0.02843 0.02844 1.58690 A18 2.05005 -0.00124 0.00000 -0.00051 -0.00048 2.04957 A19 1.39170 0.01730 0.00000 0.05977 0.06023 1.45193 A20 1.76353 -0.00850 0.00000 -0.02771 -0.02795 1.73557 A21 1.96954 -0.00200 0.00000 0.00825 0.00856 1.97810 A22 1.31013 0.00108 0.00000 -0.01539 -0.01600 1.29413 A23 1.46560 -0.00794 0.00000 -0.05306 -0.05314 1.41246 A24 2.05682 -0.00010 0.00000 -0.00035 -0.00020 2.05662 A25 2.05682 0.00158 0.00000 -0.00224 -0.00248 2.05434 A26 2.16954 -0.00148 0.00000 0.00258 -0.00007 2.16947 A27 1.57657 0.00317 0.00000 0.02867 0.02872 1.60529 A28 1.73493 -0.00575 0.00000 -0.01985 -0.02015 1.71478 A29 2.11917 0.00227 0.00000 0.01068 0.01018 2.12935 A30 2.11396 0.00176 0.00000 0.00156 0.00117 2.11513 A31 2.05005 -0.00403 0.00000 -0.01224 -0.01228 2.03777 A32 1.48224 0.00006 0.00000 -0.01738 -0.01743 1.46481 A33 1.40032 0.01457 0.00000 0.07520 0.07591 1.47624 A34 1.55954 0.00483 0.00000 0.02477 0.02428 1.58382 A35 1.75961 -0.01121 0.00000 -0.03628 -0.03615 1.72346 A36 2.11917 0.00119 0.00000 0.00404 0.00195 2.12113 A37 2.11396 -0.00124 0.00000 -0.00444 -0.00477 2.10919 A38 2.05005 0.00005 0.00000 0.00040 0.00026 2.05031 D1 0.00000 -0.00726 0.00000 -0.04685 -0.04701 -0.04701 D2 3.14159 0.00038 0.00000 0.01581 0.01596 -3.12564 D3 1.44881 0.00070 0.00000 0.00370 0.00339 1.45220 D4 1.48019 -0.00246 0.00000 -0.00705 -0.00710 1.47309 D5 3.14159 0.00119 0.00000 0.02150 0.02209 -3.11951 D6 0.00000 0.00884 0.00000 0.08417 0.08505 0.08505 D7 -1.69278 0.00915 0.00000 0.07206 0.07249 -1.62030 D8 -1.66140 0.00600 0.00000 0.06131 0.06200 -1.59940 D9 -1.95455 0.00043 0.00000 -0.02744 -0.02859 -1.98314 D10 1.18705 0.00807 0.00000 0.03522 0.03438 1.22143 D11 -0.50574 0.00839 0.00000 0.02311 0.02181 -0.48393 D12 -0.47435 0.00523 0.00000 0.01236 0.01132 -0.46303 D13 0.00000 0.00682 0.00000 0.05162 0.05168 0.05168 D14 3.14159 -0.00265 0.00000 -0.02143 -0.02132 3.12028 D15 -1.35277 -0.01304 0.00000 -0.03660 -0.03685 -1.38961 D16 3.14159 -0.00164 0.00000 -0.01674 -0.01708 3.12451 D17 0.00000 -0.01111 0.00000 -0.08979 -0.09007 -0.09007 D18 1.78882 -0.02149 0.00000 -0.10496 -0.10560 1.68322 D19 1.87511 0.00841 0.00000 0.05940 0.05937 1.93448 D20 -1.26648 -0.00105 0.00000 -0.01365 -0.01362 -1.28011 D21 0.52234 -0.01144 0.00000 -0.02882 -0.02915 0.49319 D22 3.12903 0.00046 0.00000 0.00506 0.00501 3.13404 D23 -1.15846 0.00093 0.00000 -0.00142 -0.00166 -1.16012 D24 1.07436 0.00229 0.00000 0.02897 0.02898 1.10334 D25 -1.09753 -0.00227 0.00000 -0.01356 -0.01325 -1.11078 D26 0.89816 -0.00180 0.00000 -0.02004 -0.01991 0.87825 D27 3.13098 -0.00044 0.00000 0.01034 0.01072 -3.14148 D28 1.13032 -0.00011 0.00000 0.01536 0.01546 1.14577 D29 3.12601 0.00036 0.00000 0.00888 0.00879 3.13479 D30 -0.92436 0.00172 0.00000 0.03926 0.03942 -0.88493 D31 0.95035 0.00496 0.00000 0.02013 0.01855 0.96890 D32 -1.17299 0.00317 0.00000 0.01502 0.01417 -1.15882 D33 3.08137 0.00242 0.00000 0.01168 0.01138 3.09275 D34 0.95803 0.00062 0.00000 0.00657 0.00700 0.96503 D35 -1.14563 0.00146 0.00000 0.00940 0.00879 -1.13683 D36 3.01422 -0.00034 0.00000 0.00429 0.00441 3.01863 D37 1.04338 -0.00308 0.00000 -0.02512 -0.02556 1.01782 D38 -0.97258 -0.00115 0.00000 -0.00077 0.00168 -0.97090 D39 -3.10309 0.00041 0.00000 0.00942 0.00970 -3.09338 D40 1.12303 0.00033 0.00000 0.00701 0.00803 1.13105 D41 -3.10440 0.00069 0.00000 0.01150 0.01215 -3.09225 D42 1.04828 0.00226 0.00000 0.02169 0.02017 1.06845 D43 -1.00879 0.00218 0.00000 0.01928 0.01849 -0.99030 D44 1.15003 -0.00115 0.00000 0.00143 0.00282 1.15285 D45 -0.98048 0.00042 0.00000 0.01162 0.01084 -0.96964 D46 -3.03755 0.00034 0.00000 0.00921 0.00916 -3.02839 D47 -0.51453 0.00758 0.00000 0.01861 0.01887 -0.49566 D48 -1.88973 0.00103 0.00000 -0.03435 -0.03486 -1.92459 D49 1.25187 0.00300 0.00000 0.01316 0.01312 1.26499 D50 1.37520 0.00583 0.00000 0.02081 0.02118 1.39637 D51 0.00000 -0.00073 0.00000 -0.03215 -0.03255 -0.03255 D52 3.14159 0.00125 0.00000 0.01536 0.01543 -3.12616 D53 -1.76640 0.01637 0.00000 0.10196 0.10288 -1.66352 D54 -3.14159 0.00982 0.00000 0.04899 0.04915 -3.09244 D55 0.00000 0.01180 0.00000 0.09650 0.09713 0.09713 D56 0.51486 -0.01077 0.00000 -0.03183 -0.03025 0.48461 D57 1.96684 0.00398 0.00000 0.04465 0.04571 2.01254 D58 -1.17475 -0.00632 0.00000 -0.03391 -0.03301 -1.20776 D59 -1.45198 -0.00447 0.00000 -0.01292 -0.01241 -1.46439 D60 0.00000 0.01028 0.00000 0.06355 0.06355 0.06355 D61 3.14159 -0.00002 0.00000 -0.01500 -0.01517 3.12642 D62 1.68962 -0.01502 0.00000 -0.09407 -0.09402 1.59560 D63 3.14159 -0.00027 0.00000 -0.01759 -0.01806 3.12354 D64 0.00000 -0.01057 0.00000 -0.09615 -0.09677 -0.09677 D65 1.90171 0.00300 0.00000 0.04144 0.04203 1.94374 D66 -1.23988 0.00109 0.00000 -0.00440 -0.00394 -1.24382 Item Value Threshold Converged? Maximum Force 0.036480 0.000450 NO RMS Force 0.008662 0.000300 NO Maximum Displacement 0.156868 0.001800 NO RMS Displacement 0.033745 0.001200 NO Predicted change in Energy=-3.074483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066131 0.301716 -0.268521 2 1 0 0.084402 1.376099 -0.286926 3 6 0 0.029610 -0.320490 0.953922 4 1 0 0.062301 0.238216 1.865985 5 1 0 0.024789 -1.390681 1.031986 6 6 0 0.003046 -0.349429 -1.472968 7 1 0 0.020195 0.187718 -2.399885 8 1 0 0.001525 -1.420860 -1.522716 9 6 0 -2.218013 -0.601414 -0.383252 10 1 0 -2.252119 -1.675543 -0.373226 11 6 0 -2.131875 0.048613 0.823162 12 1 0 -2.128298 -0.477463 1.748306 13 1 0 -2.108629 1.119518 0.876611 14 6 0 -2.171200 0.022402 -1.600587 15 1 0 -2.226286 -0.531125 -2.516375 16 1 0 -2.149872 1.092986 -1.669755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074697 0.000000 3 C 1.372167 2.102647 0.000000 4 H 2.135454 2.435220 1.070084 0.000000 5 H 2.134768 3.065641 1.073045 1.830373 0.000000 6 C 1.370643 2.095415 2.427208 3.390789 2.712835 7 H 2.134905 2.425071 3.392107 4.266377 3.777447 8 H 2.131771 3.058926 2.710229 3.773530 2.554987 9 C 2.458886 3.036603 2.630354 3.311175 2.766949 10 H 3.048737 3.844386 2.967116 3.746075 2.690739 11 C 2.467197 2.811832 2.196668 2.436768 2.601225 12 H 3.080621 3.531842 2.304832 2.307546 2.445989 13 H 2.590310 2.495804 2.579082 2.543323 3.297986 14 C 2.618791 2.940399 3.389198 4.129434 3.708047 15 H 3.316873 3.734599 4.144441 5.003458 4.289177 16 H 2.738656 2.642793 3.692119 4.257441 4.265813 6 7 8 9 10 6 C 0.000000 7 H 1.071446 0.000000 8 H 1.072586 1.832293 0.000000 9 C 2.486782 3.114340 2.626066 0.000000 10 H 2.837919 3.569664 2.542657 1.074717 0.000000 11 C 3.160465 3.877987 3.494838 1.373095 2.102027 12 H 3.864664 4.718684 4.015686 2.137043 2.439596 13 H 3.483892 4.016910 4.082039 2.135610 3.065135 14 C 2.209501 2.338465 2.609560 1.368665 2.096660 15 H 2.468124 2.361564 2.596561 2.134296 2.429701 16 H 2.598913 2.462071 3.312032 2.128550 3.058790 11 12 13 14 15 11 C 0.000000 12 H 1.064265 0.000000 13 H 1.072490 1.819502 0.000000 14 C 2.424210 3.386265 2.709998 0.000000 15 H 3.390798 4.266144 3.775026 1.071491 0.000000 16 H 2.702902 3.761638 2.546839 1.073028 1.833123 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654071 0.944840 0.419794 2 1 0 0.672188 0.989129 1.493425 3 6 0 1.661076 0.260655 -0.213195 4 1 0 2.466889 -0.180656 0.335431 5 1 0 1.700877 0.196549 -1.283583 6 6 0 -0.418564 1.512221 -0.217539 7 1 0 -1.186187 2.023194 0.328041 8 1 0 -0.485815 1.518031 -1.287999 9 6 0 -0.662698 -0.954227 -0.420316 10 1 0 -0.696249 -1.007581 -1.493184 11 6 0 0.423686 -1.503047 0.215259 12 1 0 1.200927 -1.995260 -0.319795 13 1 0 0.505476 -1.492328 1.284572 14 6 0 -1.659918 -0.263940 0.213955 15 1 0 -2.480537 0.160366 -0.328855 16 1 0 -1.683477 -0.190456 1.284204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6497612 4.0977574 2.5792256 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 234.0809306109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998976 0.014633 -0.006750 0.042270 Ang= 5.19 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=4724684. 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) = -231.559460841 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0005 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 0.088342535 0.004427580 -0.005316137 2 1 0.000288134 0.000511948 0.000953157 3 6 -0.026211521 0.017742937 -0.012853812 4 1 0.010616276 0.000170048 0.000832880 5 1 0.004199373 0.000300841 0.000554909 6 6 -0.016258866 0.018732543 0.001805789 7 1 0.014341401 -0.000570501 -0.000128859 8 1 0.004007966 0.000291614 -0.001777549 9 6 -0.085438406 -0.004840795 0.006858748 10 1 -0.000365588 -0.000503039 0.000233452 11 6 0.018122306 -0.016642101 -0.005681786 12 1 -0.016872689 -0.003242383 0.004745277 13 1 -0.005167166 -0.000026873 0.000904440 14 6 0.023692811 -0.016825502 0.010139036 15 1 -0.009066304 0.000712447 0.000110966 16 1 -0.004230261 -0.000238764 -0.001380512 ------------------------------------------------------------------- Cartesian Forces: Max 0.088342535 RMS 0.020103515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036047337 RMS 0.005872021 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= -3.18D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D-01 1.3392D+00 Trust test= 1.04D+00 RLast= 4.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.596 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05771458 RMS(Int)= 0.01494751 Iteration 2 RMS(Cart)= 0.01283244 RMS(Int)= 0.00407819 Iteration 3 RMS(Cart)= 0.00008651 RMS(Int)= 0.00407739 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00407739 Iteration 1 RMS(Cart)= 0.00083473 RMS(Int)= 0.00055072 Iteration 2 RMS(Cart)= 0.00024903 RMS(Int)= 0.00060771 Iteration 3 RMS(Cart)= 0.00010356 RMS(Int)= 0.00066566 Iteration 4 RMS(Cart)= 0.00005527 RMS(Int)= 0.00070242 Iteration 5 RMS(Cart)= 0.00003164 RMS(Int)= 0.00072463 Iteration 6 RMS(Cart)= 0.00001830 RMS(Int)= 0.00073782 Iteration 7 RMS(Cart)= 0.00001059 RMS(Int)= 0.00074557 Iteration 8 RMS(Cart)= 0.00000612 RMS(Int)= 0.00075009 Iteration 9 RMS(Cart)= 0.00000354 RMS(Int)= 0.00075272 Iteration 10 RMS(Cart)= 0.00000204 RMS(Int)= 0.00075425 Iteration 11 RMS(Cart)= 0.00000118 RMS(Int)= 0.00075513 Iteration 12 RMS(Cart)= 0.00000068 RMS(Int)= 0.00075564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 0.00050 -0.00358 0.00000 -0.00358 2.02730 R2 2.59302 -0.00371 -0.06191 0.00000 -0.05997 2.53305 R3 2.59014 -0.00620 -0.06767 0.00000 -0.07068 2.51946 R4 4.64662 0.03605 0.43818 0.00000 0.42155 5.06817 R5 2.02217 -0.00118 -0.00809 0.00000 -0.00862 2.01355 R6 2.02776 -0.00028 -0.00355 0.00000 -0.00355 2.02421 R7 4.15110 0.00558 0.00002 0.00000 0.00000 4.15110 R8 4.35550 0.01112 0.10950 0.00000 0.10755 4.46305 R9 4.36063 0.00746 0.11738 0.00000 0.11439 4.47502 R10 2.02474 0.00006 -0.00295 0.00000 -0.00295 2.02179 R11 2.02689 -0.00021 -0.00528 0.00000 -0.00528 2.02161 R12 4.17535 0.01935 0.00000 0.00000 0.00000 4.17535 R13 2.03092 0.00052 -0.00350 0.00000 -0.00350 2.02742 R14 2.59477 -0.00711 -0.05841 0.00000 -0.05880 2.53598 R15 2.58640 -0.00482 -0.07515 0.00000 -0.07158 2.51482 R16 2.01117 -0.00178 -0.03009 0.00000 -0.02953 1.98163 R17 2.02671 -0.00009 -0.00564 0.00000 -0.00564 2.02107 R18 2.02482 0.00000 -0.00278 0.00000 -0.00278 2.02205 R19 2.02773 -0.00023 -0.00361 0.00000 -0.00361 2.02412 A1 2.05898 0.00084 0.00432 0.00000 0.00448 2.06346 A2 2.04954 -0.00083 -0.01458 0.00000 -0.01266 2.03688 A3 1.96295 0.00134 0.01629 0.00000 0.01816 1.98111 A4 2.17271 -0.00039 0.00634 0.00000 -0.00802 2.16468 A5 1.42053 -0.00974 -0.10694 0.00000 -0.10548 1.31505 A6 1.30959 0.00354 -0.01012 0.00000 -0.01609 1.29350 A7 2.11971 -0.00031 0.00108 0.00000 -0.00353 2.11618 A8 2.11434 0.00033 0.00075 0.00000 -0.00352 2.11082 A9 1.46758 0.01107 0.12716 0.00000 0.13043 1.59801 A10 1.94213 0.00964 0.11241 0.00000 0.11454 2.05666 A11 2.04750 -0.00038 -0.00509 0.00000 -0.00630 2.04120 A12 1.56386 -0.00071 0.01784 0.00000 0.01731 1.58117 A13 1.73908 -0.00489 -0.04277 0.00000 -0.04357 1.69551 A14 1.47344 -0.00296 -0.02140 0.00000 -0.02156 1.45188 A15 2.11918 0.00009 0.00002 0.00000 -0.01018 2.10900 A16 2.11224 0.00059 -0.00344 0.00000 -0.00657 2.10567 A17 1.58690 -0.00061 0.05688 0.00000 0.05700 1.64390 A18 2.04957 -0.00118 -0.00097 0.00000 -0.00088 2.04869 A19 1.45193 0.01241 0.12046 0.00000 0.12269 1.57462 A20 1.73557 -0.00473 -0.05591 0.00000 -0.05666 1.67891 A21 1.97810 0.00087 0.01712 0.00000 0.01857 1.99667 A22 1.29413 -0.00003 -0.03200 0.00000 -0.03561 1.25852 A23 1.41246 -0.00719 -0.10628 0.00000 -0.10733 1.30513 A24 2.05662 -0.00011 -0.00040 0.00000 0.00032 2.05694 A25 2.05434 0.00096 -0.00497 0.00000 -0.00590 2.04844 A26 2.16947 -0.00139 -0.00013 0.00000 -0.01712 2.15235 A27 1.60529 0.00243 0.05743 0.00000 0.05801 1.66330 A28 1.71478 -0.00348 -0.04029 0.00000 -0.04148 1.67330 A29 2.12935 0.00152 0.02036 0.00000 0.01647 2.14582 A30 2.11513 0.00088 0.00234 0.00000 0.00014 2.11528 A31 2.03777 -0.00252 -0.02456 0.00000 -0.02428 2.01349 A32 1.46481 -0.00153 -0.03486 0.00000 -0.03506 1.42975 A33 1.47624 0.01027 0.15183 0.00000 0.15578 1.63202 A34 1.58382 0.00311 0.04855 0.00000 0.04546 1.62928 A35 1.72346 -0.00638 -0.07230 0.00000 -0.07090 1.65256 A36 2.12113 0.00044 0.00391 0.00000 -0.00902 2.11211 A37 2.10919 -0.00057 -0.00954 0.00000 -0.01126 2.09794 A38 2.05031 -0.00042 0.00052 0.00000 -0.00047 2.04984 D1 -0.04701 -0.00572 -0.09403 0.00000 -0.09514 -0.14215 D2 -3.12564 0.00124 0.03191 0.00000 0.03265 -3.09299 D3 1.45220 0.00036 0.00678 0.00000 0.00510 1.45730 D4 1.47309 -0.00149 -0.01420 0.00000 -0.01453 1.45856 D5 -3.11951 0.00094 0.04417 0.00000 0.04647 -3.07304 D6 0.08505 0.00791 0.17011 0.00000 0.17426 0.25931 D7 -1.62030 0.00703 0.14497 0.00000 0.14671 -1.47359 D8 -1.59940 0.00518 0.12399 0.00000 0.12708 -1.47232 D9 -1.98314 -0.00230 -0.05718 0.00000 -0.06358 -2.04671 D10 1.22143 0.00466 0.06876 0.00000 0.06421 1.28564 D11 -0.48393 0.00378 0.04362 0.00000 0.03666 -0.44726 D12 -0.46303 0.00193 0.02265 0.00000 0.01703 -0.44600 D13 0.05168 0.00578 0.10335 0.00000 0.10313 0.15481 D14 3.12028 -0.00255 -0.04264 0.00000 -0.04204 3.07823 D15 -1.38961 -0.00840 -0.07369 0.00000 -0.07458 -1.46419 D16 3.12451 -0.00079 -0.03416 0.00000 -0.03588 3.08863 D17 -0.09007 -0.00912 -0.18015 0.00000 -0.18106 -0.27113 D18 1.68322 -0.01497 -0.21121 0.00000 -0.21359 1.46963 D19 1.93448 0.00903 0.11874 0.00000 0.11800 2.05248 D20 -1.28011 0.00069 -0.02725 0.00000 -0.02718 -1.30728 D21 0.49319 -0.00516 -0.05830 0.00000 -0.05971 0.43348 D22 3.13404 0.00068 0.01002 0.00000 0.00976 -3.13938 D23 -1.16012 0.00045 -0.00331 0.00000 -0.00493 -1.16505 D24 1.10334 0.00250 0.05796 0.00000 0.05849 1.16183 D25 -1.11078 -0.00212 -0.02649 0.00000 -0.02504 -1.13581 D26 0.87825 -0.00236 -0.03983 0.00000 -0.03973 0.83851 D27 -3.14148 -0.00031 0.02144 0.00000 0.02369 -3.11779 D28 1.14577 0.00055 0.03091 0.00000 0.03126 1.17703 D29 3.13479 0.00031 0.01757 0.00000 0.01656 -3.13183 D30 -0.88493 0.00237 0.07884 0.00000 0.07998 -0.80495 D31 0.96890 0.00278 0.03710 0.00000 0.02806 0.99696 D32 -1.15882 0.00187 0.02834 0.00000 0.02345 -1.13537 D33 3.09275 0.00176 0.02275 0.00000 0.02098 3.11373 D34 0.96503 0.00085 0.01400 0.00000 0.01637 0.98140 D35 -1.13683 0.00084 0.01759 0.00000 0.01405 -1.12278 D36 3.01863 -0.00007 0.00883 0.00000 0.00945 3.02808 D37 1.01782 -0.00300 -0.05112 0.00000 -0.05321 0.96461 D38 -0.97090 0.00000 0.00336 0.00000 0.01699 -0.95391 D39 -3.09338 0.00032 0.01941 0.00000 0.02100 -3.07238 D40 1.13105 0.00080 0.01605 0.00000 0.02185 1.15291 D41 -3.09225 0.00050 0.02430 0.00000 0.02741 -3.06484 D42 1.06845 0.00083 0.04034 0.00000 0.03142 1.09988 D43 -0.99030 0.00131 0.03699 0.00000 0.03227 -0.95802 D44 1.15285 -0.00009 0.00563 0.00000 0.01329 1.16614 D45 -0.96964 0.00023 0.02168 0.00000 0.01731 -0.95233 D46 -3.02839 0.00071 0.01833 0.00000 0.01816 -3.01023 D47 -0.49566 0.00331 0.03773 0.00000 0.03905 -0.45661 D48 -1.92459 -0.00233 -0.06972 0.00000 -0.07276 -1.99735 D49 1.26499 0.00085 0.02624 0.00000 0.02643 1.29142 D50 1.39637 0.00429 0.04235 0.00000 0.04395 1.44033 D51 -0.03255 -0.00134 -0.06510 0.00000 -0.06786 -0.10041 D52 -3.12616 0.00184 0.03086 0.00000 0.03133 -3.09483 D53 -1.66352 0.01222 0.20575 0.00000 0.20941 -1.45411 D54 -3.09244 0.00658 0.09830 0.00000 0.09760 -2.99484 D55 0.09713 0.00976 0.19426 0.00000 0.19679 0.29392 D56 0.48461 -0.00473 -0.06051 0.00000 -0.05214 0.43246 D57 2.01254 0.00523 0.09141 0.00000 0.09609 2.10864 D58 -1.20776 -0.00338 -0.06602 0.00000 -0.06130 -1.26906 D59 -1.46439 -0.00214 -0.02483 0.00000 -0.02218 -1.48657 D60 0.06355 0.00782 0.12709 0.00000 0.12606 0.18960 D61 3.12642 -0.00079 -0.03034 0.00000 -0.03133 3.09509 D62 1.59560 -0.01010 -0.18803 0.00000 -0.18662 1.40898 D63 3.12354 -0.00014 -0.03611 0.00000 -0.03838 3.08515 D64 -0.09677 -0.00875 -0.19354 0.00000 -0.19577 -0.29254 D65 1.94374 0.00324 0.08406 0.00000 0.08802 2.03176 D66 -1.24382 0.00028 -0.00788 0.00000 -0.00528 -1.24910 Item Value Threshold Converged? Maximum Force 0.028636 0.000450 NO RMS Force 0.005523 0.000300 NO Maximum Displacement 0.304763 0.001800 NO RMS Displacement 0.067039 0.001200 NO Predicted change in Energy=-3.127160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171503 0.318589 -0.292620 2 1 0 0.228277 1.389785 -0.307406 3 6 0 0.008886 -0.291414 0.889839 4 1 0 0.065367 0.252102 1.804577 5 1 0 -0.008977 -1.360105 0.960400 6 6 0 0.038090 -0.290647 -1.470994 7 1 0 0.132222 0.256975 -2.385273 8 1 0 0.033329 -1.358492 -1.535342 9 6 0 -2.339904 -0.620584 -0.353411 10 1 0 -2.413393 -1.690801 -0.336977 11 6 0 -2.165206 0.013928 0.816114 12 1 0 -2.186022 -0.479358 1.741248 13 1 0 -2.127555 1.081561 0.866921 14 6 0 -2.155977 -0.038109 -1.535733 15 1 0 -2.255983 -0.592929 -2.445196 16 1 0 -2.118953 1.029762 -1.610387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072802 0.000000 3 C 1.340432 2.075562 0.000000 4 H 2.100933 2.404441 1.065525 0.000000 5 H 2.102533 3.037354 1.071167 1.821365 0.000000 6 C 1.333241 2.052793 2.361014 3.320344 2.656621 7 H 2.093928 2.368547 3.322996 4.190386 3.718658 8 H 2.091900 3.016431 2.649671 3.708112 2.496101 9 C 2.681959 3.261787 2.677842 3.347211 2.776006 10 H 3.274340 4.058240 3.054636 3.808593 2.752047 11 C 2.604289 2.980612 2.196667 2.451376 2.560881 12 H 3.214228 3.676890 2.361745 2.368079 2.474867 13 H 2.685578 2.650281 2.539678 2.525096 3.234014 14 C 2.662654 3.038476 3.261012 4.021973 3.547952 15 H 3.370035 3.830515 4.042648 4.915619 4.151587 16 H 2.736506 2.708665 3.538974 4.127710 4.095414 6 7 8 9 10 6 C 0.000000 7 H 1.069886 0.000000 8 H 1.069792 1.828085 0.000000 9 C 2.648151 3.318129 2.752036 0.000000 10 H 3.042399 3.803880 2.744623 1.072863 0.000000 11 C 3.190321 3.947927 3.499491 1.341981 2.072997 12 H 3.911622 4.790054 4.053941 2.105047 2.416261 13 H 3.469700 4.045157 4.048968 2.105136 3.035962 14 C 2.209501 2.458586 2.556652 1.330787 2.057831 15 H 2.510620 2.535636 2.579703 2.093650 2.382160 16 H 2.532932 2.503086 3.215852 2.086253 3.018233 11 12 13 14 15 11 C 0.000000 12 H 1.048636 0.000000 13 H 1.069504 1.790066 0.000000 14 C 2.352441 3.306692 2.650890 0.000000 15 H 3.318532 4.188569 3.713560 1.070022 0.000000 16 H 2.630963 3.676330 2.477864 1.071118 1.829976 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 1.233986 0.341436 0.357445 2 1 0 1.377227 0.388719 1.419590 3 6 0 1.372992 -0.845957 -0.248798 4 1 0 1.742711 -1.695409 0.277588 5 1 0 1.283383 -0.935102 -1.312481 6 6 0 0.707910 1.419319 -0.224746 7 1 0 0.576979 2.329313 0.322451 8 1 0 0.591250 1.462988 -1.287261 9 6 0 -1.256615 -0.351561 -0.356395 10 1 0 -1.415198 -0.405305 -1.416112 11 6 0 -0.691629 -1.408485 0.247437 12 1 0 -0.482972 -2.306514 -0.252207 13 1 0 -0.547651 -1.429567 1.306996 14 6 0 -1.377698 0.841529 0.220552 15 1 0 -1.788289 1.672998 -0.313322 16 1 0 -1.271122 0.940193 1.281778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7146737 3.9945173 2.5280895 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 234.4439830222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936351 0.015300 -0.020527 0.350130 Ang= 41.10 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=4724757. 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) = -231.590505651 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.9991 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 0.045496657 0.036105760 0.002863530 2 1 0.002772149 0.003490664 0.002605060 3 6 -0.027709072 -0.003417660 0.024260968 4 1 0.009146155 0.000573485 0.005528321 5 1 0.003321133 -0.001525698 0.001655772 6 6 -0.023316712 -0.008490447 -0.037549356 7 1 0.008200544 -0.002178958 -0.002914402 8 1 0.003242403 -0.002475813 -0.003180194 9 6 -0.040941317 -0.037570567 0.012993631 10 1 -0.003305088 -0.003286085 0.001204845 11 6 0.028344633 0.011016742 0.020077960 12 1 -0.015672796 -0.009521339 0.016630208 13 1 -0.003923825 0.003337318 -0.000044890 14 6 0.023783609 0.010161026 -0.037169184 15 1 -0.005588204 0.002232574 -0.003090754 16 1 -0.003850270 0.001548999 -0.003871516 ------------------------------------------------------------------- Cartesian Forces: Max 0.045496657 RMS 0.017329875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047158422 RMS 0.008210786 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01022 0.02140 0.02570 0.03417 0.03466 Eigenvalues --- 0.03597 0.03802 0.03985 0.04255 0.04454 Eigenvalues --- 0.04894 0.05172 0.05431 0.06018 0.06930 Eigenvalues --- 0.07229 0.07557 0.08035 0.08070 0.08289 Eigenvalues --- 0.08319 0.09042 0.09866 0.11417 0.13838 Eigenvalues --- 0.16282 0.33480 0.34336 0.36526 0.36536 Eigenvalues --- 0.36731 0.36731 0.36731 0.36745 0.36950 Eigenvalues --- 0.36955 0.39107 0.42691 0.43700 0.58655 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.78102039D-02 EMin= 1.02190473D-02 Quartic linear search produced a step of 0.22395. Iteration 1 RMS(Cart)= 0.04199696 RMS(Int)= 0.00460762 Iteration 2 RMS(Cart)= 0.00364257 RMS(Int)= 0.00143005 Iteration 3 RMS(Cart)= 0.00000902 RMS(Int)= 0.00143003 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143003 Iteration 1 RMS(Cart)= 0.00005792 RMS(Int)= 0.00007851 Iteration 2 RMS(Cart)= 0.00003272 RMS(Int)= 0.00008761 Iteration 3 RMS(Cart)= 0.00001854 RMS(Int)= 0.00009940 Iteration 4 RMS(Cart)= 0.00001052 RMS(Int)= 0.00010754 Iteration 5 RMS(Cart)= 0.00000597 RMS(Int)= 0.00011252 Iteration 6 RMS(Cart)= 0.00000339 RMS(Int)= 0.00011544 Iteration 7 RMS(Cart)= 0.00000192 RMS(Int)= 0.00011713 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00011810 Iteration 9 RMS(Cart)= 0.00000062 RMS(Int)= 0.00011865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02730 0.00360 -0.00080 0.00915 0.00835 2.03565 R2 2.53305 0.03714 -0.01343 0.07711 0.06429 2.59734 R3 2.51946 0.04360 -0.01583 0.09267 0.07643 2.59589 R4 5.06817 0.02206 0.09441 0.17229 0.26583 5.33399 R5 2.01355 0.00498 -0.00193 0.01245 0.01046 2.02401 R6 2.02421 0.00158 -0.00079 0.00389 0.00309 2.02730 R7 4.15110 -0.00336 0.00000 0.00000 0.00000 4.15110 R8 4.46305 0.00523 0.02409 0.09175 0.11581 4.57886 R9 4.47502 0.00354 0.02562 0.11086 0.13491 4.60993 R10 2.02179 0.00210 -0.00066 0.00523 0.00457 2.02637 R11 2.02161 0.00265 -0.00118 0.00656 0.00537 2.02699 R12 4.17535 0.00218 0.00000 0.00000 0.00000 4.17535 R13 2.02742 0.00352 -0.00078 0.00896 0.00818 2.03559 R14 2.53598 0.03342 -0.01317 0.07130 0.05767 2.59364 R15 2.51482 0.04716 -0.01603 0.09951 0.08459 2.59941 R16 1.98163 0.01465 -0.00661 0.03464 0.02843 2.01007 R17 2.02107 0.00319 -0.00126 0.00794 0.00668 2.02775 R18 2.02205 0.00199 -0.00062 0.00498 0.00436 2.02641 R19 2.02412 0.00168 -0.00081 0.00415 0.00334 2.02746 A1 2.06346 -0.00178 0.00100 -0.01404 -0.01246 2.05101 A2 2.03688 -0.00055 -0.00283 0.00284 0.00053 2.03741 A3 1.98111 0.00518 0.00407 0.02440 0.02751 2.00862 A4 2.16468 0.00201 -0.00180 0.00366 -0.00350 2.16118 A5 1.31505 -0.00456 -0.02362 -0.03500 -0.05743 1.25762 A6 1.29350 -0.00001 -0.00360 -0.01398 -0.01816 1.27534 A7 2.11618 0.00218 -0.00079 0.01520 0.01155 2.12773 A8 2.11082 -0.00144 -0.00079 -0.00731 -0.01018 2.10064 A9 1.59801 0.00298 0.02921 0.04155 0.07160 1.66961 A10 2.05666 0.00610 0.02565 0.04164 0.06731 2.12398 A11 2.04120 -0.00154 -0.00141 -0.01895 -0.02109 2.02010 A12 1.58117 0.00037 0.00388 0.02292 0.02571 1.60688 A13 1.69551 0.00103 -0.00976 -0.00466 -0.01442 1.68108 A14 1.45188 -0.00120 -0.00483 -0.00264 -0.00687 1.44501 A15 2.10900 0.00188 -0.00228 0.00751 0.00018 2.10918 A16 2.10567 -0.00069 -0.00147 -0.00125 -0.00419 2.10148 A17 1.64390 -0.00122 0.01277 0.02441 0.03653 1.68043 A18 2.04869 -0.00207 -0.00020 -0.02144 -0.02259 2.02610 A19 1.57462 0.00287 0.02748 0.05275 0.08082 1.65544 A20 1.67891 0.00259 -0.01269 -0.00581 -0.01865 1.66026 A21 1.99667 0.00486 0.00416 0.02518 0.02825 2.02491 A22 1.25852 -0.00098 -0.00798 -0.01373 -0.02183 1.23669 A23 1.30513 -0.00270 -0.02404 -0.02923 -0.05210 1.25303 A24 2.05694 -0.00168 0.00007 -0.00986 -0.00955 2.04738 A25 2.04844 -0.00096 -0.00132 -0.00290 -0.00378 2.04466 A26 2.15235 0.00238 -0.00383 0.00534 -0.00403 2.14833 A27 1.66330 0.00044 0.01299 0.02065 0.03335 1.69664 A28 1.67330 0.00153 -0.00929 -0.00109 -0.01020 1.66310 A29 2.14582 -0.00024 0.00369 0.00672 0.00782 2.15364 A30 2.11528 -0.00105 0.00003 -0.00886 -0.01022 2.10505 A31 2.01349 0.00082 -0.00544 -0.00661 -0.01276 2.00073 A32 1.42975 -0.00402 -0.00785 -0.03359 -0.04112 1.38863 A33 1.63202 0.00055 0.03489 0.03930 0.07446 1.70648 A34 1.62928 0.00049 0.01018 0.03062 0.03996 1.66924 A35 1.65256 0.00279 -0.01588 -0.00294 -0.01868 1.63387 A36 2.11211 0.00189 -0.00202 0.00684 -0.00059 2.11152 A37 2.09794 -0.00053 -0.00252 0.00114 -0.00289 2.09504 A38 2.04984 -0.00223 -0.00010 -0.02358 -0.02454 2.02531 D1 -0.14215 -0.00260 -0.02131 -0.03942 -0.06123 -0.20338 D2 -3.09299 0.00258 0.00731 0.03238 0.03996 -3.05302 D3 1.45730 -0.00027 0.00114 0.01334 0.01473 1.47203 D4 1.45856 0.00086 -0.00325 0.01165 0.00884 1.46740 D5 -3.07304 -0.00071 0.01041 0.00362 0.01313 -3.05991 D6 0.25931 0.00447 0.03903 0.07543 0.11433 0.37364 D7 -1.47359 0.00162 0.03286 0.05639 0.08910 -1.38449 D8 -1.47232 0.00275 0.02846 0.05470 0.08321 -1.38912 D9 -2.04671 -0.00649 -0.01424 -0.05176 -0.06781 -2.11452 D10 1.28564 -0.00130 0.01438 0.02004 0.03339 1.31903 D11 -0.44726 -0.00415 0.00821 0.00100 0.00816 -0.43910 D12 -0.44600 -0.00302 0.00381 -0.00069 0.00227 -0.44373 D13 0.15481 0.00267 0.02310 0.05307 0.07605 0.23086 D14 3.07823 -0.00232 -0.00942 -0.03198 -0.04098 3.03725 D15 -1.46419 -0.00014 -0.01670 -0.02404 -0.04131 -1.50551 D16 3.08863 0.00066 -0.00804 0.00875 0.00078 3.08941 D17 -0.27113 -0.00433 -0.04055 -0.07630 -0.11624 -0.38738 D18 1.46963 -0.00215 -0.04783 -0.06836 -0.11658 1.35305 D19 2.05248 0.00858 0.02643 0.07412 0.09919 2.15167 D20 -1.30728 0.00358 -0.00609 -0.01093 -0.01783 -1.32512 D21 0.43348 0.00576 -0.01337 -0.00299 -0.01817 0.41531 D22 -3.13938 0.00133 0.00219 0.01988 0.02214 -3.11724 D23 -1.16505 -0.00164 -0.00110 0.00010 -0.00139 -1.16644 D24 1.16183 0.00389 0.01310 0.03657 0.05001 1.21183 D25 -1.13581 -0.00270 -0.00561 -0.01015 -0.01590 -1.15171 D26 0.83851 -0.00568 -0.00890 -0.02993 -0.03943 0.79909 D27 -3.11779 -0.00015 0.00531 0.00653 0.01197 -3.10582 D28 1.17703 0.00259 0.00700 0.02478 0.03185 1.20888 D29 -3.13183 -0.00038 0.00371 0.00500 0.00832 -3.12351 D30 -0.80495 0.00515 0.01791 0.04147 0.05972 -0.74523 D31 0.99696 -0.00206 0.00628 -0.00534 -0.00262 0.99434 D32 -1.13537 -0.00133 0.00525 0.00017 0.00365 -1.13172 D33 3.11373 0.00022 0.00470 0.01194 0.01603 3.12977 D34 0.98140 0.00095 0.00367 0.01745 0.02231 1.00371 D35 -1.12278 -0.00120 0.00315 -0.00421 -0.00282 -1.12560 D36 3.02808 -0.00048 0.00212 0.00130 0.00345 3.03153 D37 0.96461 -0.00154 -0.01192 -0.04072 -0.05290 0.91171 D38 -0.95391 0.00270 0.00380 0.01919 0.02762 -0.92629 D39 -3.07238 0.00069 0.00470 0.00484 0.01014 -3.06223 D40 1.15291 0.00257 0.00489 0.02517 0.03241 1.18532 D41 -3.06484 0.00061 0.00614 0.00585 0.01265 -3.05219 D42 1.09988 -0.00140 0.00704 -0.00850 -0.00483 1.09505 D43 -0.95802 0.00049 0.00723 0.01183 0.01744 -0.94058 D44 1.16614 0.00218 0.00298 0.02124 0.02651 1.19264 D45 -0.95233 0.00017 0.00388 0.00689 0.00903 -0.94330 D46 -3.01023 0.00206 0.00407 0.02722 0.03130 -2.97893 D47 -0.45661 -0.00453 0.00875 0.00182 0.01208 -0.44454 D48 -1.99735 -0.00659 -0.01629 -0.06319 -0.07929 -2.07664 D49 1.29142 -0.00265 0.00592 0.01177 0.01868 1.31009 D50 1.44033 0.00086 0.00984 0.02602 0.03643 1.47676 D51 -0.10041 -0.00121 -0.01520 -0.03899 -0.05494 -0.15534 D52 -3.09483 0.00273 0.00702 0.03597 0.04303 -3.05180 D53 -1.45411 0.00226 0.04690 0.06196 0.10875 -1.34536 D54 -2.99484 0.00020 0.02186 -0.00305 0.01738 -2.97746 D55 0.29392 0.00414 0.04407 0.07191 0.11535 0.40927 D56 0.43246 0.00547 -0.01168 -0.00215 -0.01320 0.41926 D57 2.10864 0.00662 0.02152 0.05866 0.08040 2.18904 D58 -1.26906 0.00197 -0.01373 -0.02228 -0.03550 -1.30456 D59 -1.48657 0.00110 -0.00497 -0.01771 -0.02284 -1.50942 D60 0.18960 0.00224 0.02823 0.04311 0.07076 0.26036 D61 3.09509 -0.00240 -0.00702 -0.03783 -0.04514 3.04995 D62 1.40898 -0.00039 -0.04179 -0.05440 -0.09582 1.31316 D63 3.08515 0.00075 -0.00860 0.00641 -0.00221 3.08294 D64 -0.29254 -0.00390 -0.04384 -0.07453 -0.11811 -0.41066 D65 2.03176 0.00244 0.01971 0.04080 0.06187 2.09363 D66 -1.24910 -0.00143 -0.00118 -0.03040 -0.03072 -1.27982 Item Value Threshold Converged? Maximum Force 0.047058 0.000450 NO RMS Force 0.008261 0.000300 NO Maximum Displacement 0.185439 0.001800 NO RMS Displacement 0.044297 0.001200 NO Predicted change in Energy=-1.757263D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237523 0.344021 -0.301787 2 1 0 0.324370 1.417732 -0.303791 3 6 0 0.000315 -0.271567 0.903990 4 1 0 0.084393 0.253299 1.833838 5 1 0 -0.013532 -1.342073 0.972777 6 6 0 0.052290 -0.263262 -1.519948 7 1 0 0.206849 0.277385 -2.432994 8 1 0 0.053968 -1.332971 -1.599123 9 6 0 -2.406786 -0.642783 -0.334550 10 1 0 -2.511523 -1.714570 -0.309223 11 6 0 -2.179525 -0.003984 0.858780 12 1 0 -2.239053 -0.489454 1.803339 13 1 0 -2.148681 1.067490 0.907763 14 6 0 -2.148094 -0.066071 -1.556277 15 1 0 -2.288102 -0.615205 -2.466627 16 1 0 -2.118707 1.002275 -1.650407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077220 0.000000 3 C 1.374451 2.101780 0.000000 4 H 2.143029 2.446006 1.071061 0.000000 5 H 2.128487 3.059465 1.072803 1.815552 0.000000 6 C 1.373688 2.092560 2.424509 3.393485 2.716955 7 H 2.132469 2.418204 3.388136 4.268656 3.777630 8 H 2.128162 3.052437 2.719381 3.781851 2.572802 9 C 2.822628 3.421386 2.732383 3.422111 2.815275 10 H 3.434401 4.225356 3.140617 3.899231 2.832355 11 C 2.703728 3.105211 2.196667 2.478357 2.548529 12 H 3.355543 3.827335 2.423030 2.439470 2.523834 13 H 2.771352 2.776061 2.532049 2.550910 3.220106 14 C 2.726370 3.143799 3.272737 4.071716 3.546922 15 H 3.461998 3.954201 4.088520 4.987687 4.187064 16 H 2.793546 2.820391 3.554979 4.189818 4.099857 6 7 8 9 10 6 C 0.000000 7 H 1.072306 0.000000 8 H 1.072636 1.819879 0.000000 9 C 2.756131 3.475811 2.851458 0.000000 10 H 3.185167 3.983445 2.896757 1.077190 0.000000 11 C 3.272089 4.075502 3.577147 1.372497 2.097751 12 H 4.042976 4.951464 4.188821 2.149934 2.457248 13 H 3.536800 4.163345 4.110761 2.129553 3.058198 14 C 2.209501 2.536208 2.540856 1.375549 2.098755 15 H 2.549019 2.650024 2.598661 2.135555 2.431648 16 H 2.516313 2.558538 3.190066 2.126190 3.055213 11 12 13 14 15 11 C 0.000000 12 H 1.063681 0.000000 13 H 1.073037 1.798416 0.000000 14 C 2.416059 3.387410 2.712278 0.000000 15 H 3.382855 4.272099 3.773249 1.072328 0.000000 16 H 2.704122 3.764054 2.559177 1.072887 1.819657 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 1.359279 0.023493 0.333787 2 1 0 1.573963 0.019879 1.389391 3 6 0 1.095328 -1.185371 -0.264622 4 1 0 1.276393 -2.115624 0.234391 5 1 0 0.955950 -1.245690 -1.326621 6 6 0 1.057201 1.238609 -0.231245 7 1 0 1.241131 2.152399 0.298847 8 1 0 0.927785 1.326730 -1.292392 9 6 0 -1.383545 -0.037830 -0.329823 10 1 0 -1.614875 -0.058230 -1.381683 11 6 0 -1.036926 -1.226772 0.261802 12 1 0 -1.118790 -2.168836 -0.225262 13 1 0 -0.876163 -1.283482 1.321211 14 6 0 -1.103535 1.188126 0.227634 15 1 0 -1.342264 2.096937 -0.289047 16 1 0 -0.949946 1.274389 1.285961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5174133 3.8302914 2.3993895 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 229.6238657850 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Transition states\Tut part 2\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991610 0.001271 -0.012424 0.128664 Ang= 14.85 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=4724631. 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) = -231.608309079 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017112699 0.008177912 0.001924220 2 1 0.003188263 -0.000387704 0.001242432 3 6 -0.018866389 0.004826905 -0.004525145 4 1 0.007532843 0.001222635 0.000093714 5 1 0.001644232 -0.000364122 0.000263690 6 6 -0.020113493 0.000777206 0.000156954 7 1 0.004233198 -0.000325104 -0.000016696 8 1 0.002279945 -0.000336353 -0.000641571 9 6 -0.011584552 -0.009960035 0.001127188 10 1 -0.003403431 0.000503973 0.000055724 11 6 0.022850794 0.001395327 -0.002312847 12 1 -0.012608833 -0.005611916 0.004176792 13 1 -0.002163915 0.000525683 -0.000925616 14 6 0.016640671 -0.000953838 0.000757292 15 1 -0.003731514 0.000344740 -0.000175446 16 1 -0.003010518 0.000164692 -0.001200686 ------------------------------------------------------------------- Cartesian Forces: Max 0.022850794 RMS 0.007299818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005667823 RMS 0.001771235 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= -1.78D-02 DEPred=-1.76D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 8.4853D-01 1.7732D+00 Trust test= 1.01D+00 RLast= 5.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01018 0.02089 0.02298 0.03355 0.03393 Eigenvalues --- 0.03584 0.03902 0.04014 0.04192 0.04348 Eigenvalues --- 0.04961 0.05368 0.05445 0.05882 0.06677 Eigenvalues --- 0.07045 0.07321 0.08001 0.08068 0.08191 Eigenvalues --- 0.08626 0.09390 0.09509 0.11535 0.13659 Eigenvalues --- 0.17228 0.33264 0.34414 0.36526 0.36544 Eigenvalues --- 0.36731 0.36731 0.36731 0.36740 0.36950 Eigenvalues --- 0.36951 0.39507 0.43077 0.44089 0.61779 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.43305144D-03 EMin= 1.01754017D-02 Quartic linear search produced a step of 0.46963. Iteration 1 RMS(Cart)= 0.03724875 RMS(Int)= 0.00375572 Iteration 2 RMS(Cart)= 0.00279488 RMS(Int)= 0.00143467 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00143466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00143466 Iteration 1 RMS(Cart)= 0.00011997 RMS(Int)= 0.00005277 Iteration 2 RMS(Cart)= 0.00002783 RMS(Int)= 0.00005729 Iteration 3 RMS(Cart)= 0.00000646 RMS(Int)= 0.00005951 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00006009 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00006024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03565 -0.00013 0.00392 -0.00289 0.00103 2.03668 R2 2.59734 -0.00065 0.03019 -0.02445 0.00622 2.60356 R3 2.59589 0.00261 0.03590 -0.01766 0.01832 2.61422 R4 5.33399 0.00409 0.12484 0.10807 0.23458 5.56857 R5 2.02401 0.00043 0.00491 0.00032 0.00523 2.02924 R6 2.02730 0.00036 0.00145 0.00014 0.00159 2.02889 R7 4.15110 -0.00567 0.00000 0.00000 -0.00001 4.15109 R8 4.57886 0.00167 0.05439 0.10789 0.16238 4.74124 R9 4.60993 0.00399 0.06336 0.17021 0.23303 4.84296 R10 2.02637 0.00046 0.00215 0.00029 0.00244 2.02880 R11 2.02699 0.00039 0.00252 -0.00058 0.00194 2.02893 R12 4.17535 -0.00485 0.00000 0.00000 0.00000 4.17535 R13 2.03559 -0.00017 0.00384 -0.00300 0.00084 2.03644 R14 2.59364 0.00164 0.02708 -0.01790 0.00852 2.60216 R15 2.59941 0.00214 0.03973 -0.02288 0.01700 2.61641 R16 2.01007 0.00398 0.01335 0.00122 0.01483 2.02489 R17 2.02775 0.00042 0.00314 -0.00080 0.00234 2.03008 R18 2.02641 0.00046 0.00205 0.00040 0.00244 2.02885 R19 2.02746 0.00019 0.00157 -0.00059 0.00098 2.02844 A1 2.05101 0.00096 -0.00585 0.00659 0.00168 2.05269 A2 2.03741 0.00159 0.00025 0.01742 0.01801 2.05542 A3 2.00862 0.00265 0.01292 0.03252 0.04422 2.05285 A4 2.16118 -0.00293 -0.00164 -0.02894 -0.03425 2.12693 A5 1.25762 -0.00231 -0.02697 -0.02744 -0.05370 1.20392 A6 1.27534 -0.00217 -0.00853 -0.02528 -0.03401 1.24133 A7 2.12773 -0.00150 0.00542 -0.01175 -0.01038 2.11735 A8 2.10064 0.00057 -0.00478 -0.00231 -0.00919 2.09145 A9 1.66961 0.00227 0.03363 0.02918 0.06408 1.73369 A10 2.12398 0.00309 0.03161 0.01846 0.04974 2.17371 A11 2.02010 0.00009 -0.00991 -0.00204 -0.01322 2.00689 A12 1.60688 0.00124 0.01207 0.03586 0.04689 1.65377 A13 1.68108 -0.00063 -0.00677 -0.00873 -0.01561 1.66547 A14 1.44501 -0.00141 -0.00323 -0.00003 -0.00214 1.44287 A15 2.10918 -0.00142 0.00008 -0.01563 -0.02119 2.08798 A16 2.10148 0.00057 -0.00197 -0.00266 -0.00667 2.09481 A17 1.68043 0.00170 0.01716 0.02618 0.04379 1.72422 A18 2.02610 -0.00012 -0.01061 -0.00240 -0.01495 2.01116 A19 1.65544 0.00172 0.03796 0.03953 0.07787 1.73331 A20 1.66026 -0.00047 -0.00876 -0.00213 -0.01090 1.64936 A21 2.02491 0.00235 0.01327 0.03264 0.04463 2.06954 A22 1.23669 -0.00171 -0.01025 -0.01759 -0.02794 1.20874 A23 1.25303 -0.00120 -0.02447 -0.01816 -0.04171 1.21132 A24 2.04738 0.00089 -0.00449 0.01499 0.01101 2.05840 A25 2.04466 0.00065 -0.00178 0.01329 0.01253 2.05718 A26 2.14833 -0.00167 -0.00189 -0.02740 -0.03214 2.11619 A27 1.69664 0.00073 0.01566 0.01505 0.03143 1.72807 A28 1.66310 -0.00030 -0.00479 -0.00016 -0.00498 1.65812 A29 2.15364 -0.00260 0.00367 -0.02242 -0.02310 2.13054 A30 2.10505 0.00059 -0.00480 -0.00372 -0.01062 2.09443 A31 2.00073 0.00125 -0.00599 0.00896 0.00009 2.00082 A32 1.38863 -0.00376 -0.01931 -0.04634 -0.06554 1.32308 A33 1.70648 0.00073 0.03497 0.01989 0.05515 1.76163 A34 1.66924 0.00187 0.01877 0.03301 0.05198 1.72121 A35 1.63387 0.00031 -0.00877 0.00707 -0.00180 1.63207 A36 2.11152 -0.00148 -0.00028 -0.01733 -0.02244 2.08908 A37 2.09504 0.00081 -0.00136 0.00105 -0.00273 2.09231 A38 2.02531 -0.00031 -0.01152 -0.00409 -0.01732 2.00799 D1 -0.20338 -0.00167 -0.02876 -0.03255 -0.06098 -0.26437 D2 -3.05302 0.00178 0.01877 0.03392 0.05281 -3.00022 D3 1.47203 0.00100 0.00692 0.02675 0.03401 1.50604 D4 1.46740 0.00108 0.00415 0.02245 0.02684 1.49424 D5 -3.05991 -0.00041 0.00617 -0.01523 -0.01019 -3.07009 D6 0.37364 0.00303 0.05369 0.05123 0.10360 0.47724 D7 -1.38449 0.00225 0.04184 0.04406 0.08480 -1.29968 D8 -1.38912 0.00233 0.03908 0.03976 0.07763 -1.31149 D9 -2.11452 -0.00352 -0.03184 -0.05651 -0.08837 -2.20289 D10 1.31903 -0.00008 0.01568 0.00996 0.02542 1.34445 D11 -0.43910 -0.00086 0.00383 0.00279 0.00662 -0.43247 D12 -0.44373 -0.00077 0.00106 -0.00151 -0.00055 -0.44428 D13 0.23086 0.00173 0.03571 0.03104 0.06630 0.29715 D14 3.03725 -0.00168 -0.01924 -0.04180 -0.06057 2.97669 D15 -1.50551 -0.00107 -0.01940 -0.02879 -0.04810 -1.55361 D16 3.08941 0.00041 0.00037 0.01230 0.01297 3.10238 D17 -0.38738 -0.00301 -0.05459 -0.06053 -0.11390 -0.50127 D18 1.35305 -0.00240 -0.05475 -0.04753 -0.10143 1.25162 D19 2.15167 0.00358 0.04658 0.05454 0.09926 2.25092 D20 -1.32512 0.00017 -0.00838 -0.01829 -0.02761 -1.35273 D21 0.41531 0.00078 -0.00853 -0.00529 -0.01514 0.40016 D22 -3.11724 0.00048 0.01040 0.00797 0.01849 -3.09875 D23 -1.16644 0.00040 -0.00065 0.01222 0.01125 -1.15520 D24 1.21183 0.00058 0.02348 0.00533 0.02932 1.24116 D25 -1.15171 0.00028 -0.00747 0.00004 -0.00874 -1.16045 D26 0.79909 0.00020 -0.01852 0.00429 -0.01598 0.78310 D27 -3.10582 0.00038 0.00562 -0.00260 0.00209 -3.10373 D28 1.20888 -0.00010 0.01496 0.00273 0.01845 1.22733 D29 -3.12351 -0.00018 0.00391 0.00698 0.01120 -3.11230 D30 -0.74523 0.00001 0.02805 0.00009 0.02928 -0.71595 D31 0.99434 0.00200 -0.00123 0.02191 0.01726 1.01160 D32 -1.13172 0.00132 0.00171 0.02294 0.02321 -1.10851 D33 3.12977 0.00090 0.00753 0.01815 0.02569 -3.12773 D34 1.00371 0.00022 0.01048 0.01918 0.03164 1.03535 D35 -1.12560 0.00111 -0.00132 0.02032 0.01722 -1.10838 D36 3.03153 0.00043 0.00162 0.02135 0.02317 3.05469 D37 0.91171 -0.00058 -0.02484 -0.03359 -0.05871 0.85300 D38 -0.92629 -0.00153 0.01297 -0.01609 0.00059 -0.92569 D39 -3.06223 -0.00057 0.00476 -0.00970 -0.00420 -3.06644 D40 1.18532 -0.00052 0.01522 -0.01053 0.00688 1.19220 D41 -3.05219 -0.00068 0.00594 -0.01175 -0.00567 -3.05786 D42 1.09505 0.00027 -0.00227 -0.00535 -0.01047 1.08458 D43 -0.94058 0.00032 0.00819 -0.00619 0.00062 -0.93997 D44 1.19264 -0.00074 0.01245 -0.01468 -0.00064 1.19201 D45 -0.94330 0.00021 0.00424 -0.00829 -0.00543 -0.94874 D46 -2.97893 0.00026 0.01470 -0.00913 0.00565 -2.97328 D47 -0.44454 -0.00031 0.00567 0.00582 0.01308 -0.43146 D48 -2.07664 -0.00373 -0.03724 -0.07176 -0.10755 -2.18419 D49 1.31009 -0.00007 0.00877 0.01416 0.02400 1.33410 D50 1.47676 0.00148 0.01711 0.03288 0.05033 1.52708 D51 -0.15534 -0.00194 -0.02580 -0.04470 -0.07031 -0.22565 D52 -3.05180 0.00172 0.02021 0.04122 0.06125 -2.99055 D53 -1.34536 0.00181 0.05107 0.02681 0.07708 -1.26828 D54 -2.97746 -0.00161 0.00816 -0.05078 -0.04356 -3.02102 D55 0.40927 0.00205 0.05417 0.03515 0.08800 0.49727 D56 0.41926 0.00071 -0.00620 -0.00530 -0.01208 0.40718 D57 2.18904 0.00302 0.03776 0.04237 0.07885 2.26789 D58 -1.30456 -0.00028 -0.01667 -0.02591 -0.04303 -1.34758 D59 -1.50942 -0.00134 -0.01073 -0.03252 -0.04325 -1.55267 D60 0.26036 0.00097 0.03323 0.01515 0.04768 0.30804 D61 3.04995 -0.00233 -0.02120 -0.05314 -0.07419 2.97576 D62 1.31316 -0.00163 -0.04500 -0.02615 -0.07023 1.24293 D63 3.08294 0.00068 -0.00104 0.02152 0.02070 3.10364 D64 -0.41066 -0.00262 -0.05547 -0.04677 -0.10117 -0.51183 D65 2.09363 0.00286 0.02906 0.04234 0.07184 2.16547 D66 -1.27982 -0.00064 -0.01443 -0.04024 -0.05438 -1.33420 Item Value Threshold Converged? Maximum Force 0.007311 0.000450 NO RMS Force 0.001544 0.000300 NO Maximum Displacement 0.203230 0.001800 NO RMS Displacement 0.039316 0.001200 NO Predicted change in Energy=-4.450440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301337 0.370323 -0.306668 2 1 0 0.431915 1.440091 -0.295430 3 6 0 -0.000665 -0.248645 0.886585 4 1 0 0.130371 0.255446 1.825644 5 1 0 -0.010084 -1.320670 0.944774 6 6 0 0.059205 -0.236614 -1.525992 7 1 0 0.274979 0.292890 -2.434657 8 1 0 0.074216 -1.307218 -1.605560 9 6 0 -2.455902 -0.669268 -0.323325 10 1 0 -2.604699 -1.736179 -0.294039 11 6 0 -2.185550 -0.022814 0.862063 12 1 0 -2.318941 -0.498583 1.812863 13 1 0 -2.169169 1.050772 0.896848 14 6 0 -2.145515 -0.092347 -1.543075 15 1 0 -2.335109 -0.633271 -2.450884 16 1 0 -2.140684 0.976349 -1.643387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077766 0.000000 3 C 1.377745 2.106208 0.000000 4 H 2.142237 2.448115 1.073830 0.000000 5 H 2.126628 3.058638 1.073644 1.811023 0.000000 6 C 1.383384 2.112944 2.413350 3.388311 2.699011 7 H 2.129561 2.432487 3.376373 4.262920 3.755714 8 H 2.133741 3.064653 2.708685 3.770708 2.551762 9 C 2.946760 3.576263 2.769295 3.487402 2.830976 10 H 3.589228 4.394283 3.222984 3.992523 2.905053 11 C 2.775806 3.214188 2.196662 2.523769 2.534546 12 H 3.480412 3.971217 2.508956 2.562783 2.600044 13 H 2.831053 2.887686 2.528042 2.604437 3.207441 14 C 2.780261 3.247789 3.244698 4.080305 3.501177 15 H 3.543404 4.074461 4.090998 5.015686 4.172379 16 H 2.849132 2.941141 3.532853 4.208512 4.063782 6 7 8 9 10 6 C 0.000000 7 H 1.073595 0.000000 8 H 1.073662 1.813299 0.000000 9 C 2.821234 3.583460 2.907336 0.000000 10 H 3.295875 4.122126 3.013417 1.077636 0.000000 11 C 3.284424 4.125802 3.584048 1.377003 2.108999 12 H 4.107573 5.039473 4.250495 2.147368 2.460150 13 H 3.534567 4.200854 4.105476 2.128279 3.061861 14 C 2.209501 2.608088 2.531210 1.384546 2.114977 15 H 2.597211 2.769585 2.640762 2.131289 2.437430 16 H 2.514870 2.632234 3.181492 2.133068 3.064941 11 12 13 14 15 11 C 0.000000 12 H 1.071526 0.000000 13 H 1.074274 1.806105 0.000000 14 C 2.406477 3.384882 2.694532 0.000000 15 H 3.372038 4.265904 3.751112 1.073620 0.000000 16 H 2.697707 3.762029 2.541484 1.073404 1.811278 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 1.429645 -0.100579 0.312545 2 1 0 1.713924 -0.143504 1.351257 3 6 0 0.976612 -1.262007 -0.273992 4 1 0 1.128757 -2.218075 0.190654 5 1 0 0.807939 -1.294547 -1.333805 6 6 0 1.167917 1.143402 -0.233131 7 1 0 1.507350 2.027199 0.273123 8 1 0 1.031030 1.247116 -1.292969 9 6 0 -1.444682 0.081487 -0.310744 10 1 0 -1.748733 0.084817 -1.344591 11 6 0 -1.147484 -1.130980 0.270405 12 1 0 -1.399981 -2.062318 -0.195453 13 1 0 -0.976730 -1.191658 1.329285 14 6 0 -0.988062 1.269925 0.233391 15 1 0 -1.205109 2.198650 -0.259580 16 1 0 -0.822128 1.344834 1.291243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5650808 3.6733258 2.3414495 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 227.9591909234 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: "D:\Transition states\Tut part 2\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998952 -0.001282 -0.010088 0.044625 Ang= -5.25 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=4724548. 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) = -231.613556423 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003395971 0.002189907 0.000118231 2 1 0.002916269 -0.001386415 -0.000342753 3 6 -0.012120228 0.002048206 0.001731769 4 1 0.004162749 0.000577048 -0.000922955 5 1 -0.000187091 0.000270524 -0.000040028 6 6 -0.013058253 0.001177751 0.001736728 7 1 -0.000397058 -0.000330573 -0.000806015 8 1 0.000372042 0.000414201 0.000350799 9 6 0.006071099 -0.002440925 -0.001694014 10 1 -0.002440037 0.001462213 -0.000245159 11 6 0.015462239 0.000194838 0.002266350 12 1 -0.006325703 -0.001961941 -0.000028714 13 1 0.000033890 -0.000739314 -0.000576005 14 6 0.009902007 -0.001539285 -0.001022311 15 1 -0.000178276 0.000298680 -0.000753888 16 1 -0.000817678 -0.000234914 0.000227966 ------------------------------------------------------------------- Cartesian Forces: Max 0.015462239 RMS 0.004137333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009845535 RMS 0.001459827 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -5.25D-03 DEPred=-4.45D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 1.4270D+00 1.7927D+00 Trust test= 1.18D+00 RLast= 5.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00990 0.01700 0.02030 0.03245 0.03397 Eigenvalues --- 0.03610 0.03922 0.04076 0.04276 0.04447 Eigenvalues --- 0.05046 0.05387 0.05642 0.05959 0.06528 Eigenvalues --- 0.06825 0.07101 0.07916 0.08022 0.08060 Eigenvalues --- 0.09010 0.09410 0.09781 0.11408 0.13567 Eigenvalues --- 0.17915 0.32859 0.34473 0.36526 0.36557 Eigenvalues --- 0.36731 0.36731 0.36731 0.36776 0.36948 Eigenvalues --- 0.36950 0.39940 0.43137 0.44337 0.61458 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.80578268D-04 EMin= 9.89911338D-03 Quartic linear search produced a step of 0.18356. Iteration 1 RMS(Cart)= 0.01322105 RMS(Int)= 0.00033355 Iteration 2 RMS(Cart)= 0.00017907 RMS(Int)= 0.00026619 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026619 Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000831 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001026 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03668 -0.00103 0.00019 -0.00322 -0.00303 2.03365 R2 2.60356 0.00060 0.00114 0.00263 0.00384 2.60740 R3 2.61422 0.00030 0.00336 -0.00027 0.00315 2.61736 R4 5.56857 -0.00505 0.04306 -0.01693 0.02634 5.59491 R5 2.02924 -0.00024 0.00096 -0.00024 0.00076 2.03000 R6 2.02889 -0.00027 0.00029 -0.00093 -0.00064 2.02825 R7 4.15109 -0.00663 0.00000 0.00000 -0.00001 4.15108 R8 4.74124 -0.00127 0.02981 0.04645 0.07618 4.81742 R9 4.84296 0.00186 0.04278 0.09774 0.14059 4.98355 R10 2.02880 0.00044 0.00045 0.00130 0.00175 2.03055 R11 2.02893 -0.00043 0.00036 -0.00144 -0.00108 2.02785 R12 4.17535 -0.00985 0.00000 0.00000 0.00000 4.17535 R13 2.03644 -0.00112 0.00015 -0.00350 -0.00335 2.03309 R14 2.60216 0.00243 0.00156 0.00452 0.00597 2.60813 R15 2.61641 0.00016 0.00312 -0.00158 0.00151 2.61793 R16 2.02489 0.00110 0.00272 -0.00076 0.00202 2.02692 R17 2.03008 -0.00076 0.00043 -0.00248 -0.00205 2.02804 R18 2.02885 0.00052 0.00045 0.00155 0.00200 2.03085 R19 2.02844 -0.00026 0.00018 -0.00084 -0.00067 2.02777 A1 2.05269 0.00075 0.00031 0.00576 0.00608 2.05877 A2 2.05542 0.00051 0.00331 -0.00140 0.00203 2.05745 A3 2.05285 0.00176 0.00812 0.01925 0.02720 2.08005 A4 2.12693 -0.00130 -0.00629 0.00164 -0.00507 2.12186 A5 1.20392 -0.00013 -0.00986 0.00644 -0.00339 1.20053 A6 1.24133 -0.00194 -0.00624 -0.00585 -0.01213 1.22920 A7 2.11735 -0.00074 -0.00191 -0.00387 -0.00670 2.11065 A8 2.09145 0.00010 -0.00169 -0.00197 -0.00398 2.08747 A9 1.73369 0.00002 0.01176 -0.00523 0.00679 1.74048 A10 2.17371 0.00034 0.00913 -0.01074 -0.00189 2.17183 A11 2.00689 0.00020 -0.00243 0.00017 -0.00262 2.00426 A12 1.65377 0.00127 0.00861 0.02319 0.03175 1.68552 A13 1.66547 -0.00013 -0.00287 -0.00284 -0.00581 1.65966 A14 1.44287 -0.00070 -0.00039 -0.00236 -0.00243 1.44044 A15 2.08798 -0.00006 -0.00389 0.00835 0.00354 2.09153 A16 2.09481 -0.00018 -0.00122 -0.00671 -0.00827 2.08654 A17 1.72422 0.00199 0.00804 0.00679 0.01499 1.73921 A18 2.01116 0.00005 -0.00274 -0.00153 -0.00458 2.00657 A19 1.73331 -0.00108 0.01429 -0.00769 0.00654 1.73985 A20 1.64936 -0.00059 -0.00200 -0.00011 -0.00202 1.64735 A21 2.06954 0.00146 0.00819 0.01700 0.02502 2.09456 A22 1.20874 -0.00046 -0.00513 0.00212 -0.00304 1.20571 A23 1.21132 0.00006 -0.00766 0.01116 0.00351 1.21483 A24 2.05840 -0.00002 0.00202 0.00112 0.00309 2.06149 A25 2.05718 -0.00013 0.00230 0.00040 0.00265 2.05983 A26 2.11619 0.00036 -0.00590 0.00819 0.00200 2.11818 A27 1.72807 -0.00023 0.00577 -0.00042 0.00554 1.73362 A28 1.65812 -0.00012 -0.00091 -0.00239 -0.00341 1.65471 A29 2.13054 -0.00182 -0.00424 -0.00957 -0.01498 2.11556 A30 2.09443 0.00015 -0.00195 -0.00285 -0.00522 2.08921 A31 2.00082 0.00099 0.00002 0.00414 0.00315 2.00397 A32 1.32308 -0.00289 -0.01203 -0.02420 -0.03638 1.28670 A33 1.76163 -0.00045 0.01012 -0.01449 -0.00425 1.75738 A34 1.72121 0.00059 0.00954 0.00385 0.01346 1.73467 A35 1.63207 0.00015 -0.00033 0.00655 0.00618 1.63826 A36 2.08908 0.00003 -0.00412 0.00849 0.00374 2.09282 A37 2.09231 0.00002 -0.00050 -0.00529 -0.00614 2.08618 A38 2.00799 -0.00017 -0.00318 -0.00120 -0.00472 2.00327 D1 -0.26437 -0.00049 -0.01119 0.00103 -0.00994 -0.27431 D2 -3.00022 0.00073 0.00969 0.01728 0.02695 -2.97326 D3 1.50604 0.00084 0.00624 0.02446 0.03081 1.53686 D4 1.49424 0.00139 0.00493 0.03022 0.03507 1.52931 D5 -3.07009 -0.00046 -0.00187 -0.01900 -0.02087 -3.09096 D6 0.47724 0.00076 0.01902 -0.00276 0.01603 0.49327 D7 -1.29968 0.00087 0.01557 0.00443 0.01989 -1.27980 D8 -1.31149 0.00142 0.01425 0.01019 0.02414 -1.28735 D9 -2.20289 -0.00230 -0.01622 -0.02251 -0.03855 -2.24143 D10 1.34445 -0.00108 0.00467 -0.00626 -0.00166 1.34279 D11 -0.43247 -0.00097 0.00122 0.00092 0.00220 -0.43027 D12 -0.44428 -0.00042 -0.00010 0.00668 0.00646 -0.43782 D13 0.29715 -0.00033 0.01217 -0.01850 -0.00639 0.29076 D14 2.97669 -0.00076 -0.01112 -0.01863 -0.02965 2.94704 D15 -1.55361 -0.00029 -0.00883 -0.01634 -0.02510 -1.57871 D16 3.10238 -0.00032 0.00238 0.00287 0.00528 3.10765 D17 -0.50127 -0.00075 -0.02091 0.00275 -0.01798 -0.51926 D18 1.25162 -0.00028 -0.01862 0.00504 -0.01344 1.23818 D19 2.25092 0.00077 0.01822 0.00116 0.01918 2.27010 D20 -1.35273 0.00033 -0.00507 0.00104 -0.00408 -1.35681 D21 0.40016 0.00080 -0.00278 0.00333 0.00047 0.40063 D22 -3.09875 -0.00019 0.00339 -0.00781 -0.00442 -3.10317 D23 -1.15520 -0.00069 0.00206 -0.00888 -0.00696 -1.16215 D24 1.24116 0.00022 0.00538 -0.00991 -0.00455 1.23661 D25 -1.16045 0.00025 -0.00160 -0.00259 -0.00445 -1.16490 D26 0.78310 -0.00026 -0.00293 -0.00366 -0.00698 0.77612 D27 -3.10373 0.00065 0.00038 -0.00469 -0.00458 -3.10830 D28 1.22733 0.00033 0.00339 -0.00071 0.00292 1.23025 D29 -3.11230 -0.00017 0.00206 -0.00178 0.00039 -3.11192 D30 -0.71595 0.00074 0.00537 -0.00281 0.00279 -0.71316 D31 1.01160 0.00027 0.00317 -0.00698 -0.00441 1.00719 D32 -1.10851 0.00020 0.00426 -0.00338 0.00070 -1.10781 D33 -3.12773 -0.00017 0.00472 -0.00628 -0.00145 -3.12918 D34 1.03535 -0.00025 0.00581 -0.00268 0.00367 1.03901 D35 -1.10838 0.00020 0.00316 -0.00312 -0.00025 -1.10863 D36 3.05469 0.00012 0.00425 0.00048 0.00486 3.05956 D37 0.85300 -0.00010 -0.01078 -0.00611 -0.01692 0.83608 D38 -0.92569 -0.00025 0.00011 -0.00085 -0.00027 -0.92596 D39 -3.06644 -0.00034 -0.00077 -0.00673 -0.00736 -3.07380 D40 1.19220 -0.00028 0.00126 -0.00735 -0.00581 1.18639 D41 -3.05786 -0.00046 -0.00104 -0.00941 -0.01049 -3.06835 D42 1.08458 -0.00055 -0.00192 -0.01529 -0.01758 1.06700 D43 -0.93997 -0.00049 0.00011 -0.01591 -0.01604 -0.95600 D44 1.19201 -0.00020 -0.00012 -0.00652 -0.00643 1.18558 D45 -0.94874 -0.00029 -0.00100 -0.01239 -0.01352 -0.96226 D46 -2.97328 -0.00023 0.00104 -0.01301 -0.01198 -2.98526 D47 -0.43146 -0.00068 0.00240 0.00012 0.00275 -0.42870 D48 -2.18419 -0.00289 -0.01974 -0.02904 -0.04846 -2.23265 D49 1.33410 -0.00093 0.00441 -0.00377 0.00068 1.33478 D50 1.52708 0.00081 0.00924 0.02031 0.02964 1.55672 D51 -0.22565 -0.00140 -0.01291 -0.00885 -0.02157 -0.24722 D52 -2.99055 0.00056 0.01124 0.01642 0.02757 -2.96298 D53 -1.26828 0.00014 0.01415 -0.01127 0.00285 -1.26543 D54 -3.02102 -0.00207 -0.00800 -0.04043 -0.04836 -3.06938 D55 0.49727 -0.00011 0.01615 -0.01516 0.00078 0.49805 D56 0.40718 0.00038 -0.00222 -0.00072 -0.00303 0.40415 D57 2.26789 0.00082 0.01447 -0.00237 0.01189 2.27977 D58 -1.34758 0.00048 -0.00790 0.00206 -0.00592 -1.35350 D59 -1.55267 -0.00135 -0.00794 -0.02480 -0.03270 -1.58537 D60 0.30804 -0.00091 0.00875 -0.02645 -0.01778 0.29026 D61 2.97576 -0.00125 -0.01362 -0.02202 -0.03559 2.94016 D62 1.24293 -0.00066 -0.01289 0.00690 -0.00586 1.23708 D63 3.10364 -0.00022 0.00380 0.00525 0.00907 3.11270 D64 -0.51183 -0.00056 -0.01857 0.00968 -0.00875 -0.52058 D65 2.16547 0.00133 0.01319 0.01132 0.02433 2.18980 D66 -1.33420 -0.00066 -0.00998 -0.01391 -0.02402 -1.35822 Item Value Threshold Converged? Maximum Force 0.003285 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.076272 0.001800 NO RMS Displacement 0.013223 0.001200 NO Predicted change in Energy=-6.351838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311725 0.378131 -0.304625 2 1 0 0.467318 1.442955 -0.296403 3 6 0 0.003910 -0.239890 0.889982 4 1 0 0.163935 0.259682 1.827421 5 1 0 -0.003784 -1.311710 0.945888 6 6 0 0.056055 -0.229752 -1.522604 7 1 0 0.278258 0.289867 -2.436507 8 1 0 0.074975 -1.300290 -1.594105 9 6 0 -2.454786 -0.676251 -0.325521 10 1 0 -2.626190 -1.738017 -0.298013 11 6 0 -2.182572 -0.030373 0.863422 12 1 0 -2.359303 -0.506878 1.807972 13 1 0 -2.170542 1.042279 0.895256 14 6 0 -2.149370 -0.097747 -1.546684 15 1 0 -2.347101 -0.632762 -2.457504 16 1 0 -2.156824 0.971018 -1.642215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076163 0.000000 3 C 1.379778 2.110503 0.000000 4 H 2.140442 2.450062 1.074230 0.000000 5 H 2.125768 3.058333 1.073305 1.809559 0.000000 6 C 1.385050 2.114393 2.413171 3.387307 2.695861 7 H 2.133971 2.438319 3.379562 4.265567 3.753024 8 H 2.129767 3.059960 2.701886 3.761417 2.541239 9 C 2.960699 3.609788 2.777236 3.516934 2.833319 10 H 3.620701 4.437159 3.251637 4.036467 2.933605 11 C 2.784372 3.246199 2.196658 2.553334 2.528980 12 H 3.518621 4.027410 2.549267 2.637180 2.634276 13 H 2.835922 2.922140 2.524327 2.632711 3.199791 14 C 2.797527 3.283903 3.254867 4.106545 3.505732 15 H 3.567373 4.110951 4.109412 5.046022 4.187503 16 H 2.869564 2.986646 3.542188 4.234417 4.067518 6 7 8 9 10 6 C 0.000000 7 H 1.074522 0.000000 8 H 1.073090 1.810958 0.000000 9 C 2.817213 3.585969 2.898003 0.000000 10 H 3.311936 4.137788 3.027830 1.075865 0.000000 11 C 3.277853 4.128894 3.570525 1.380161 2.112293 12 H 4.123528 5.060349 4.257856 2.142334 2.453998 13 H 3.524463 4.202783 4.089853 2.127071 3.059666 14 C 2.209502 2.614461 2.529045 1.385347 2.115897 15 H 2.609906 2.782839 2.656597 2.135144 2.441901 16 H 2.520513 2.650375 3.184664 2.129780 3.060401 11 12 13 14 15 11 C 0.000000 12 H 1.072598 0.000000 13 H 1.073191 1.807918 0.000000 14 C 2.411276 3.386027 2.695028 0.000000 15 H 3.379126 4.267351 3.752057 1.074678 0.000000 16 H 2.698456 3.758852 2.538509 1.073052 1.809146 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 1.444177 -0.058347 0.308961 2 1 0 1.760582 -0.089225 1.337096 3 6 0 1.017464 -1.234785 -0.272156 4 1 0 1.229948 -2.184316 0.183049 5 1 0 0.844598 -1.270982 -1.330830 6 6 0 1.127224 1.175594 -0.234447 7 1 0 1.447709 2.075022 0.258418 8 1 0 0.983843 1.266172 -1.294051 9 6 0 -1.449795 0.039722 -0.308329 10 1 0 -1.782193 0.035160 -1.331548 11 6 0 -1.110003 -1.166233 0.270513 12 1 0 -1.379689 -2.098034 -0.187178 13 1 0 -0.934790 -1.217847 1.328046 14 6 0 -1.030873 1.243476 0.234502 15 1 0 -1.286657 2.167835 -0.250334 16 1 0 -0.872509 1.319657 1.293067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5645106 3.6502471 2.3289193 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 227.6034035512 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: "D:\Transition states\Tut part 2\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.000301 -0.001912 -0.015363 Ang= 1.77 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) = -231.614451453 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.005295841 0.000400507 -0.001838732 2 1 0.002028962 -0.000300623 0.000025451 3 6 -0.010973856 0.001606202 0.001536278 4 1 0.002321548 0.000550513 -0.000830209 5 1 -0.000557070 0.000047668 0.000029598 6 6 -0.010620591 0.001160140 0.002037636 7 1 -0.000773797 -0.000092604 -0.000013441 8 1 -0.000536785 -0.000106954 -0.000034964 9 6 0.005639753 0.000112931 -0.001927631 10 1 -0.001441449 0.000147466 -0.000000637 11 6 0.012991849 -0.001228366 0.000346084 12 1 -0.003306388 -0.001200315 -0.000055913 13 1 0.000409000 -0.000028228 -0.000113714 14 6 0.009244279 -0.001175534 0.000541973 15 1 0.000512187 -0.000037367 0.000199029 16 1 0.000358199 0.000144564 0.000099190 ------------------------------------------------------------------- Cartesian Forces: Max 0.012991849 RMS 0.003521548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010295047 RMS 0.001394733 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -8.95D-04 DEPred=-6.35D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 2.4000D+00 6.8955D-01 Trust test= 1.41D+00 RLast= 2.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00907 0.01208 0.02031 0.03233 0.03444 Eigenvalues --- 0.03601 0.03636 0.03983 0.04066 0.04383 Eigenvalues --- 0.05025 0.05396 0.05671 0.06043 0.06564 Eigenvalues --- 0.06760 0.07055 0.07886 0.07944 0.08025 Eigenvalues --- 0.09057 0.09363 0.09831 0.11293 0.13433 Eigenvalues --- 0.17772 0.32549 0.34327 0.36526 0.36623 Eigenvalues --- 0.36729 0.36731 0.36731 0.36860 0.36950 Eigenvalues --- 0.37178 0.40086 0.42997 0.44456 0.62119 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.23620513D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.81510 -0.81510 Iteration 1 RMS(Cart)= 0.01388600 RMS(Int)= 0.00030183 Iteration 2 RMS(Cart)= 0.00021361 RMS(Int)= 0.00019300 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019300 Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00001148 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00001292 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00001386 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03365 0.00000 -0.00247 0.00166 -0.00081 2.03284 R2 2.60740 0.00035 0.00313 0.00101 0.00414 2.61154 R3 2.61736 -0.00115 0.00257 -0.00565 -0.00307 2.61430 R4 5.59491 -0.00584 0.02147 -0.03118 -0.00963 5.58528 R5 2.03000 -0.00010 0.00062 -0.00043 0.00029 2.03029 R6 2.02825 -0.00004 -0.00052 0.00025 -0.00027 2.02798 R7 4.15108 -0.00653 -0.00001 0.00000 0.00000 4.15108 R8 4.81742 -0.00187 0.06209 0.01316 0.07518 4.89260 R9 4.98355 0.00058 0.11460 0.04532 0.16000 5.14355 R10 2.03055 -0.00019 0.00143 -0.00166 -0.00023 2.03032 R11 2.02785 0.00010 -0.00088 0.00124 0.00036 2.02820 R12 4.17535 -0.01030 0.00000 0.00000 0.00000 4.17535 R13 2.03309 0.00008 -0.00273 0.00225 -0.00048 2.03261 R14 2.60813 0.00082 0.00486 -0.00113 0.00365 2.61177 R15 2.61793 -0.00111 0.00123 -0.00601 -0.00475 2.61318 R16 2.02692 0.00124 0.00165 0.00083 0.00258 2.02949 R17 2.02804 -0.00003 -0.00167 0.00113 -0.00054 2.02750 R18 2.03085 -0.00024 0.00163 -0.00204 -0.00042 2.03043 R19 2.02777 0.00013 -0.00054 0.00111 0.00057 2.02834 A1 2.05877 0.00044 0.00496 -0.00018 0.00425 2.06301 A2 2.05745 0.00055 0.00166 0.00302 0.00473 2.06218 A3 2.08005 0.00130 0.02217 0.00920 0.03130 2.11135 A4 2.12186 -0.00103 -0.00413 0.00349 -0.00064 2.12122 A5 1.20053 -0.00019 -0.00276 0.00947 0.00669 1.20723 A6 1.22920 -0.00141 -0.00989 0.00052 -0.00938 1.21982 A7 2.11065 -0.00072 -0.00546 -0.00453 -0.01052 2.10013 A8 2.08747 0.00016 -0.00324 0.00144 -0.00190 2.08557 A9 1.74048 -0.00005 0.00553 -0.00767 -0.00207 1.73840 A10 2.17183 0.00031 -0.00154 -0.00902 -0.01110 2.16073 A11 2.00426 0.00025 -0.00214 0.00273 0.00030 2.00456 A12 1.68552 0.00100 0.02588 0.01113 0.03722 1.72274 A13 1.65966 -0.00020 -0.00474 -0.00202 -0.00697 1.65268 A14 1.44044 -0.00070 -0.00198 -0.00585 -0.00750 1.43294 A15 2.09153 -0.00027 0.00289 0.00119 0.00393 2.09546 A16 2.08654 0.00030 -0.00674 0.00706 0.00033 2.08688 A17 1.73921 0.00129 0.01222 -0.00537 0.00683 1.74603 A18 2.00657 0.00008 -0.00374 0.00182 -0.00198 2.00459 A19 1.73985 -0.00087 0.00533 -0.01121 -0.00597 1.73389 A20 1.64735 -0.00073 -0.00164 -0.00490 -0.00649 1.64086 A21 2.09456 0.00121 0.02040 0.00611 0.02641 2.12097 A22 1.20571 -0.00019 -0.00248 0.00496 0.00251 1.20821 A23 1.21483 -0.00068 0.00286 0.00534 0.00814 1.22297 A24 2.06149 0.00002 0.00252 -0.00117 0.00093 2.06242 A25 2.05983 0.00021 0.00216 0.00138 0.00302 2.06285 A26 2.11818 -0.00018 0.00163 0.00489 0.00646 2.12464 A27 1.73362 -0.00022 0.00452 -0.00112 0.00344 1.73706 A28 1.65471 -0.00027 -0.00278 -0.00442 -0.00736 1.64735 A29 2.11556 -0.00144 -0.01221 -0.00339 -0.01654 2.09901 A30 2.08921 0.00023 -0.00426 0.00193 -0.00248 2.08672 A31 2.00397 0.00064 0.00257 0.00076 0.00258 2.00655 A32 1.28670 -0.00246 -0.02965 -0.01120 -0.04109 1.24561 A33 1.75738 0.00036 -0.00347 -0.01152 -0.01493 1.74244 A34 1.73467 -0.00017 0.01097 -0.00720 0.00377 1.73844 A35 1.63826 -0.00047 0.00504 -0.00332 0.00168 1.63993 A36 2.09282 -0.00031 0.00305 -0.00028 0.00270 2.09551 A37 2.08618 0.00033 -0.00500 0.00642 0.00141 2.08758 A38 2.00327 0.00010 -0.00385 0.00454 0.00061 2.00387 D1 -0.27431 -0.00034 -0.00810 0.01022 0.00236 -0.27195 D2 -2.97326 0.00038 0.02197 0.01046 0.03242 -2.94085 D3 1.53686 0.00060 0.02512 0.01716 0.04249 1.57935 D4 1.52931 0.00101 0.02858 0.02410 0.05242 1.58173 D5 -3.09096 -0.00032 -0.01701 -0.01241 -0.02921 -3.12017 D6 0.49327 0.00040 0.01306 -0.01217 0.00085 0.49412 D7 -1.27980 0.00062 0.01621 -0.00547 0.01093 -1.26887 D8 -1.28735 0.00103 0.01968 0.00147 0.02085 -1.26649 D9 -2.24143 -0.00167 -0.03142 -0.00430 -0.03557 -2.27700 D10 1.34279 -0.00095 -0.00135 -0.00406 -0.00551 1.33728 D11 -0.43027 -0.00073 0.00180 0.00264 0.00456 -0.42571 D12 -0.43782 -0.00032 0.00526 0.00958 0.01449 -0.42333 D13 0.29076 -0.00047 -0.00521 -0.02093 -0.02610 0.26466 D14 2.94704 -0.00017 -0.02417 0.00277 -0.02135 2.92568 D15 -1.57871 -0.00016 -0.02046 -0.00432 -0.02478 -1.60349 D16 3.10765 -0.00051 0.00430 0.00111 0.00536 3.11302 D17 -0.51926 -0.00021 -0.01466 0.02481 0.01011 -0.50915 D18 1.23818 -0.00021 -0.01095 0.01771 0.00668 1.24487 D19 2.27010 0.00033 0.01563 -0.01068 0.00500 2.27511 D20 -1.35681 0.00063 -0.00333 0.01302 0.00975 -1.34706 D21 0.40063 0.00064 0.00038 0.00593 0.00633 0.40695 D22 -3.10317 -0.00008 -0.00361 -0.00782 -0.01150 -3.11468 D23 -1.16215 -0.00038 -0.00567 -0.00798 -0.01388 -1.17603 D24 1.23661 0.00022 -0.00371 -0.01091 -0.01484 1.22177 D25 -1.16490 0.00009 -0.00363 -0.00563 -0.00927 -1.17417 D26 0.77612 -0.00021 -0.00569 -0.00579 -0.01164 0.76448 D27 -3.10830 0.00038 -0.00373 -0.00872 -0.01260 -3.12090 D28 1.23025 0.00014 0.00238 -0.01007 -0.00755 1.22269 D29 -3.11192 -0.00016 0.00031 -0.01023 -0.00993 -3.12185 D30 -0.71316 0.00043 0.00228 -0.01316 -0.01089 -0.72404 D31 1.00719 0.00020 -0.00359 -0.01171 -0.01552 0.99167 D32 -1.10781 0.00007 0.00057 -0.01241 -0.01184 -1.11965 D33 -3.12918 -0.00029 -0.00118 -0.01525 -0.01632 3.13768 D34 1.03901 -0.00041 0.00299 -0.01595 -0.01265 1.02637 D35 -1.10863 0.00009 -0.00020 -0.01109 -0.01138 -1.12001 D36 3.05956 -0.00004 0.00396 -0.01179 -0.00770 3.05185 D37 0.83608 -0.00008 -0.01379 0.00851 -0.00523 0.83086 D38 -0.92596 -0.00060 -0.00022 -0.01160 -0.01186 -0.93782 D39 -3.07380 -0.00033 -0.00600 -0.00522 -0.01121 -3.08501 D40 1.18639 -0.00031 -0.00474 -0.00803 -0.01280 1.17359 D41 -3.06835 -0.00045 -0.00855 -0.00769 -0.01628 -3.08463 D42 1.06700 -0.00018 -0.01433 -0.00131 -0.01564 1.05136 D43 -0.95600 -0.00016 -0.01307 -0.00412 -0.01722 -0.97322 D44 1.18558 -0.00022 -0.00524 -0.00654 -0.01182 1.17376 D45 -0.96226 0.00005 -0.01102 -0.00016 -0.01117 -0.97343 D46 -2.98526 0.00007 -0.00976 -0.00297 -0.01276 -2.99802 D47 -0.42870 -0.00063 0.00224 0.00092 0.00331 -0.42540 D48 -2.23265 -0.00242 -0.03950 -0.00615 -0.04545 -2.27810 D49 1.33478 -0.00102 0.00056 -0.00446 -0.00399 1.33079 D50 1.55672 0.00068 0.02416 0.01021 0.03448 1.59120 D51 -0.24722 -0.00111 -0.01759 0.00313 -0.01427 -0.26150 D52 -2.96298 0.00029 0.02247 0.00483 0.02718 -2.93579 D53 -1.26543 0.00048 0.00233 -0.00811 -0.00563 -1.27106 D54 -3.06938 -0.00131 -0.03942 -0.01519 -0.05439 -3.12377 D55 0.49805 0.00010 0.00064 -0.01350 -0.01293 0.48512 D56 0.40415 0.00047 -0.00247 0.00473 0.00223 0.40637 D57 2.27977 0.00039 0.00969 -0.01175 -0.00208 2.27769 D58 -1.35350 0.00071 -0.00483 0.01380 0.00895 -1.34455 D59 -1.58537 -0.00060 -0.02666 -0.00426 -0.03093 -1.61630 D60 0.29026 -0.00068 -0.01449 -0.02074 -0.03524 0.25502 D61 2.94016 -0.00037 -0.02901 0.00481 -0.02421 2.91596 D62 1.23708 -0.00044 -0.00477 0.01360 0.00883 1.24590 D63 3.11270 -0.00052 0.00739 -0.00288 0.00452 3.11722 D64 -0.52058 -0.00020 -0.00713 0.02267 0.01555 -0.50502 D65 2.18980 0.00112 0.01983 0.00408 0.02349 2.21329 D66 -1.35822 -0.00028 -0.01958 0.00279 -0.01705 -1.37527 Item Value Threshold Converged? Maximum Force 0.001913 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.076361 0.001800 NO RMS Displacement 0.013898 0.001200 NO Predicted change in Energy=-4.191501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311221 0.384959 -0.304389 2 1 0 0.494762 1.444917 -0.301924 3 6 0 0.009500 -0.228398 0.896691 4 1 0 0.201742 0.274892 1.826228 5 1 0 0.005304 -1.299889 0.956385 6 6 0 0.051106 -0.229665 -1.516184 7 1 0 0.271118 0.279747 -2.436198 8 1 0 0.062363 -1.300994 -1.579871 9 6 0 -2.445209 -0.681305 -0.331996 10 1 0 -2.639278 -1.739033 -0.309885 11 6 0 -2.178965 -0.041697 0.863910 12 1 0 -2.399711 -0.525140 1.797154 13 1 0 -2.170396 1.030560 0.900240 14 6 0 -2.154073 -0.095844 -1.550479 15 1 0 -2.351715 -0.626559 -2.463572 16 1 0 -2.162065 0.973709 -1.640350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075734 0.000000 3 C 1.381967 2.114743 0.000000 4 H 2.136265 2.446191 1.074383 0.000000 5 H 2.126465 3.058901 1.073162 1.809738 0.000000 6 C 1.383427 2.115533 2.413233 3.383635 2.694639 7 H 2.134781 2.441877 3.381538 4.262993 3.751737 8 H 2.128667 3.059435 2.699372 3.755576 2.536898 9 C 2.955603 3.628381 2.782155 3.546632 2.836826 10 H 3.635494 4.467640 3.279309 4.085373 2.964811 11 C 2.783520 3.273837 2.196659 2.587287 2.522426 12 H 3.548791 4.082307 2.589052 2.721849 2.662936 13 H 2.833082 2.952957 2.517326 2.656224 3.188701 14 C 2.803853 3.308951 3.269137 4.133940 3.520938 15 H 3.574419 4.131121 4.126164 5.072981 4.207733 16 H 2.872031 3.012000 3.549271 4.253597 4.075508 6 7 8 9 10 6 C 0.000000 7 H 1.074398 0.000000 8 H 1.073279 1.809867 0.000000 9 C 2.799619 3.567873 2.868644 0.000000 10 H 3.312328 4.131233 3.017218 1.075611 0.000000 11 C 3.267017 4.122735 3.547033 1.382091 2.114387 12 H 4.131830 5.069758 4.250654 2.135354 2.443469 13 H 3.516013 4.201968 4.070910 2.127067 3.058578 14 C 2.209502 2.609045 2.523062 1.382833 2.115318 15 H 2.613163 2.775138 2.657737 2.134327 2.441036 16 H 2.522232 2.652421 3.182139 2.128622 3.058895 11 12 13 14 15 11 C 0.000000 12 H 1.073961 0.000000 13 H 1.072906 1.810316 0.000000 14 C 2.415124 3.383975 2.697235 0.000000 15 H 3.382904 4.262203 3.754218 1.074457 0.000000 16 H 2.702341 3.757587 2.541240 1.073351 1.809563 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 1.446563 0.000456 0.307853 2 1 0 1.796115 -0.009770 1.325159 3 6 0 1.071438 -1.199505 -0.265913 4 1 0 1.356716 -2.130552 0.188031 5 1 0 0.898139 -1.247954 -1.323881 6 6 0 1.071873 1.213604 -0.241464 7 1 0 1.354540 2.132137 0.238878 8 1 0 0.911787 1.288796 -1.300071 9 6 0 -1.444286 -0.012151 -0.307308 10 1 0 -1.803466 -0.026714 -1.321072 11 6 0 -1.059846 -1.209563 0.265916 12 1 0 -1.338892 -2.141610 -0.188850 13 1 0 -0.880498 -1.257044 1.322660 14 6 0 -1.084332 1.205307 0.240830 15 1 0 -1.379020 2.120102 -0.239554 16 1 0 -0.923879 1.283717 1.299221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637540 3.6474856 2.3257940 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 227.5291886704 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: "D:\Transition states\Tut part 2\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.000586 -0.001318 -0.020057 Ang= 2.30 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) = -231.614957783 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.003228729 -0.000963787 -0.002382849 2 1 0.000648879 0.000009574 0.000066181 3 6 -0.011226513 0.001257152 0.000672314 4 1 0.000314625 0.000319211 -0.000330084 5 1 -0.000506471 0.000049078 0.000136524 6 6 -0.009276652 0.001105881 0.001147467 7 1 -0.000364725 0.000191234 0.000110829 8 1 -0.000713290 0.000171985 0.000034182 9 6 0.001673742 0.000968692 -0.001653471 10 1 -0.000161531 -0.000186207 0.000004210 11 6 0.011954404 -0.001493903 0.000164444 12 1 -0.000358085 -0.000321550 -0.000023574 13 1 0.000200529 0.000079623 0.000190780 14 6 0.009759208 -0.000710025 0.001532529 15 1 0.000514693 -0.000268117 0.000186989 16 1 0.000769916 -0.000208842 0.000143528 ------------------------------------------------------------------- Cartesian Forces: Max 0.011954404 RMS 0.003183842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009437161 RMS 0.001271928 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.06D-04 DEPred=-4.19D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.4000D+00 7.5606D-01 Trust test= 1.21D+00 RLast= 2.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00767 0.01263 0.02067 0.03231 0.03345 Eigenvalues --- 0.03448 0.03582 0.03930 0.04042 0.04458 Eigenvalues --- 0.05007 0.05406 0.05662 0.06112 0.06564 Eigenvalues --- 0.06773 0.07049 0.07839 0.07939 0.08009 Eigenvalues --- 0.09040 0.09317 0.09898 0.11192 0.13684 Eigenvalues --- 0.18061 0.32178 0.34144 0.36525 0.36645 Eigenvalues --- 0.36731 0.36731 0.36753 0.36859 0.36950 Eigenvalues --- 0.37194 0.40090 0.42909 0.44539 0.62286 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.21594901D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66385 -1.15687 0.49303 Iteration 1 RMS(Cart)= 0.00765563 RMS(Int)= 0.00009882 Iteration 2 RMS(Cart)= 0.00004716 RMS(Int)= 0.00008658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008658 Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03284 0.00012 0.00096 -0.00094 0.00002 2.03286 R2 2.61154 0.00042 0.00085 0.00127 0.00214 2.61368 R3 2.61430 -0.00155 -0.00359 -0.00316 -0.00676 2.60753 R4 5.58528 -0.00517 -0.01938 0.00124 -0.01813 5.56715 R5 2.03029 0.00033 -0.00018 0.00012 -0.00007 2.03022 R6 2.02798 -0.00004 0.00014 -0.00044 -0.00030 2.02768 R7 4.15108 -0.00628 0.00001 0.00000 0.00001 4.15109 R8 4.89260 -0.00224 0.01235 0.00267 0.01512 4.90772 R9 5.14355 -0.00092 0.03690 0.00906 0.04590 5.18945 R10 2.03032 -0.00008 -0.00102 0.00090 -0.00011 2.03020 R11 2.02820 -0.00018 0.00077 -0.00174 -0.00097 2.02723 R12 4.17535 -0.00944 0.00000 0.00000 0.00000 4.17535 R13 2.03261 0.00021 0.00133 -0.00093 0.00040 2.03301 R14 2.61177 0.00059 -0.00052 0.00216 0.00165 2.61343 R15 2.61318 -0.00103 -0.00390 -0.00179 -0.00566 2.60751 R16 2.02949 0.00117 0.00071 -0.00024 0.00043 2.02992 R17 2.02750 0.00009 0.00065 -0.00062 0.00003 2.02753 R18 2.03043 -0.00012 -0.00126 0.00099 -0.00027 2.03016 R19 2.02834 -0.00023 0.00070 -0.00180 -0.00109 2.02725 A1 2.06301 0.00016 -0.00018 -0.00041 -0.00067 2.06234 A2 2.06218 0.00027 0.00214 -0.00179 0.00023 2.06241 A3 2.11135 0.00081 0.00737 0.00203 0.00943 2.12078 A4 2.12122 -0.00052 0.00207 0.00294 0.00493 2.12615 A5 1.20723 -0.00045 0.00611 0.00116 0.00726 1.21449 A6 1.21982 -0.00068 -0.00024 0.00089 0.00058 1.22040 A7 2.10013 -0.00054 -0.00368 -0.00097 -0.00434 2.09580 A8 2.08557 0.00011 0.00070 0.00039 0.00113 2.08670 A9 1.73840 0.00030 -0.00472 0.00228 -0.00249 1.73591 A10 2.16073 0.00065 -0.00644 0.00185 -0.00450 2.15622 A11 2.00456 0.00020 0.00149 -0.00013 0.00151 2.00607 A12 1.72274 0.00042 0.00906 0.00094 0.00998 1.73272 A13 1.65268 -0.00018 -0.00176 -0.00174 -0.00347 1.64921 A14 1.43294 -0.00061 -0.00378 -0.00390 -0.00779 1.42515 A15 2.09546 -0.00034 0.00086 0.00064 0.00155 2.09701 A16 2.08688 0.00036 0.00430 -0.00073 0.00351 2.09038 A17 1.74603 0.00051 -0.00286 -0.00207 -0.00496 1.74107 A18 2.00459 0.00013 0.00094 0.00162 0.00248 2.00706 A19 1.73389 -0.00025 -0.00718 0.00144 -0.00561 1.72828 A20 1.64086 -0.00061 -0.00331 -0.00267 -0.00603 1.63483 A21 2.12097 0.00089 0.00519 0.00049 0.00570 2.12667 A22 1.20821 -0.00003 0.00316 0.00157 0.00468 1.21289 A23 1.22297 -0.00134 0.00367 -0.00273 0.00097 1.22393 A24 2.06242 0.00007 -0.00091 -0.00003 -0.00091 2.06151 A25 2.06285 0.00040 0.00070 -0.00126 -0.00044 2.06241 A26 2.12464 -0.00061 0.00330 0.00082 0.00407 2.12870 A27 1.73706 -0.00029 -0.00045 0.00144 0.00098 1.73804 A28 1.64735 -0.00022 -0.00321 -0.00096 -0.00416 1.64319 A29 2.09901 -0.00106 -0.00360 0.00069 -0.00252 2.09650 A30 2.08672 0.00021 0.00093 -0.00038 0.00067 2.08739 A31 2.00655 0.00036 0.00016 -0.00133 -0.00068 2.00587 A32 1.24561 -0.00202 -0.00934 -0.00328 -0.01251 1.23310 A33 1.74244 0.00115 -0.00782 0.00203 -0.00585 1.73659 A34 1.73844 -0.00065 -0.00414 -0.00193 -0.00605 1.73239 A35 1.63993 -0.00080 -0.00194 -0.00357 -0.00543 1.63451 A36 2.09551 -0.00042 -0.00005 0.00084 0.00069 2.09620 A37 2.08758 0.00029 0.00396 -0.00050 0.00335 2.09093 A38 2.00387 0.00025 0.00273 0.00116 0.00386 2.00774 D1 -0.27195 -0.00044 0.00647 0.00307 0.00944 -0.26250 D2 -2.94085 0.00007 0.00823 0.00481 0.01306 -2.92779 D3 1.57935 0.00007 0.01302 0.00537 0.01836 1.59771 D4 1.58173 0.00038 0.01751 0.00864 0.02616 1.60789 D5 -3.12017 -0.00012 -0.00910 0.00053 -0.00863 -3.12880 D6 0.49412 0.00040 -0.00734 0.00228 -0.00502 0.48910 D7 -1.26887 0.00040 -0.00255 0.00284 0.00028 -1.26859 D8 -1.26649 0.00071 0.00194 0.00611 0.00808 -1.25841 D9 -2.27700 -0.00116 -0.00461 0.00019 -0.00449 -2.28149 D10 1.33728 -0.00065 -0.00284 0.00193 -0.00087 1.33641 D11 -0.42571 -0.00064 0.00194 0.00249 0.00443 -0.42127 D12 -0.42333 -0.00033 0.00644 0.00576 0.01223 -0.41110 D13 0.26466 -0.00026 -0.01418 -0.00204 -0.01626 0.24840 D14 2.92568 0.00013 0.00044 0.00199 0.00243 2.92811 D15 -1.60349 -0.00017 -0.00408 -0.00265 -0.00676 -1.61025 D16 3.11302 -0.00060 0.00096 0.00072 0.00167 3.11469 D17 -0.50915 -0.00021 0.01558 0.00475 0.02036 -0.48879 D18 1.24487 -0.00052 0.01106 0.00011 0.01117 1.25604 D19 2.27511 0.00034 -0.00613 0.00093 -0.00527 2.26984 D20 -1.34706 0.00073 0.00849 0.00496 0.01342 -1.33364 D21 0.40695 0.00043 0.00397 0.00032 0.00423 0.41119 D22 -3.11468 -0.00008 -0.00546 -0.00742 -0.01288 -3.12756 D23 -1.17603 -0.00017 -0.00578 -0.00674 -0.01249 -1.18852 D24 1.22177 0.00028 -0.00761 -0.00445 -0.01203 1.20974 D25 -1.17417 -0.00025 -0.00396 -0.00768 -0.01159 -1.18576 D26 0.76448 -0.00034 -0.00428 -0.00700 -0.01120 0.75328 D27 -3.12090 0.00010 -0.00611 -0.00471 -0.01074 -3.13164 D28 1.22269 0.00008 -0.00645 -0.00543 -0.01198 1.21071 D29 -3.12185 -0.00001 -0.00678 -0.00476 -0.01159 -3.13344 D30 -0.72404 0.00043 -0.00860 -0.00246 -0.01113 -0.73517 D31 0.99167 0.00008 -0.00813 -0.00828 -0.01626 0.97541 D32 -1.11965 -0.00003 -0.00820 -0.00793 -0.01613 -1.13578 D33 3.13768 -0.00029 -0.01012 -0.00836 -0.01856 3.11912 D34 1.02637 -0.00039 -0.01020 -0.00801 -0.01844 1.00793 D35 -1.12001 -0.00005 -0.00743 -0.00871 -0.01609 -1.13611 D36 3.05185 -0.00016 -0.00751 -0.00836 -0.01597 3.03589 D37 0.83086 -0.00012 0.00487 0.00459 0.00942 0.84027 D38 -0.93782 -0.00056 -0.00774 -0.00318 -0.01089 -0.94871 D39 -3.08501 -0.00026 -0.00382 -0.00410 -0.00794 -3.09295 D40 1.17359 -0.00024 -0.00563 -0.00419 -0.00978 1.16381 D41 -3.08463 -0.00028 -0.00564 -0.00367 -0.00926 -3.09389 D42 1.05136 0.00002 -0.00171 -0.00459 -0.00631 1.04505 D43 -0.97322 0.00004 -0.00352 -0.00469 -0.00816 -0.98138 D44 1.17376 -0.00024 -0.00468 -0.00498 -0.00965 1.16411 D45 -0.97343 0.00005 -0.00075 -0.00591 -0.00670 -0.98014 D46 -2.99802 0.00008 -0.00256 -0.00600 -0.00855 -3.00656 D47 -0.42540 -0.00050 0.00084 0.00278 0.00365 -0.42174 D48 -2.27810 -0.00198 -0.00628 -0.00039 -0.00671 -2.28481 D49 1.33079 -0.00088 -0.00299 0.00241 -0.00048 1.33031 D50 1.59120 0.00050 0.00828 0.00399 0.01225 1.60346 D51 -0.26150 -0.00098 0.00116 0.00082 0.00190 -0.25960 D52 -2.93579 0.00011 0.00445 0.00363 0.00812 -2.92767 D53 -1.27106 0.00101 -0.00515 0.00613 0.00097 -1.27010 D54 -3.12377 -0.00047 -0.01226 0.00296 -0.00939 -3.13316 D55 0.48512 0.00063 -0.00897 0.00577 -0.00317 0.48196 D56 0.40637 0.00049 0.00297 0.00097 0.00393 0.41030 D57 2.27769 0.00031 -0.00724 0.00028 -0.00698 2.27071 D58 -1.34455 0.00065 0.00886 0.00410 0.01299 -1.33156 D59 -1.61630 0.00009 -0.00441 0.00138 -0.00306 -1.61936 D60 0.25502 -0.00009 -0.01463 0.00069 -0.01397 0.24105 D61 2.91596 0.00025 0.00148 0.00451 0.00601 2.92197 D62 1.24590 -0.00048 0.00875 -0.00058 0.00816 1.25407 D63 3.11722 -0.00066 -0.00147 -0.00127 -0.00275 3.11448 D64 -0.50502 -0.00032 0.01463 0.00255 0.01723 -0.48779 D65 2.21329 0.00099 0.00360 0.00436 0.00803 2.22132 D66 -1.37527 -0.00008 0.00052 0.00189 0.00246 -1.37281 Item Value Threshold Converged? Maximum Force 0.001848 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.030014 0.001800 NO RMS Displacement 0.007663 0.001200 NO Predicted change in Energy=-5.456199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305298 0.384605 -0.308083 2 1 0 0.497800 1.442980 -0.311184 3 6 0 0.010550 -0.221768 0.899559 4 1 0 0.210324 0.290775 1.822383 5 1 0 0.009358 -1.292596 0.967831 6 6 0 0.049946 -0.234527 -1.514503 7 1 0 0.266839 0.271294 -2.437165 8 1 0 0.049618 -1.305641 -1.573959 9 6 0 -2.441080 -0.681024 -0.336542 10 1 0 -2.640022 -1.738175 -0.320700 11 6 0 -2.179049 -0.049082 0.865366 12 1 0 -2.407039 -0.539785 1.793327 13 1 0 -2.173067 1.022886 0.910213 14 6 0 -2.154553 -0.090276 -1.550160 15 1 0 -2.347557 -0.618528 -2.465500 16 1 0 -2.151660 0.979124 -1.635122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075743 0.000000 3 C 1.383099 2.115347 0.000000 4 H 2.134644 2.441787 1.074344 0.000000 5 H 2.128036 3.059056 1.073003 1.810445 0.000000 6 C 1.379847 2.112481 2.414417 3.381785 2.698729 7 H 2.132442 2.438440 3.382679 4.259967 3.755801 8 H 2.127145 3.057840 2.700851 3.756262 2.542142 9 C 2.946009 3.626162 2.783766 3.554616 2.842545 10 H 3.630600 4.468306 3.288472 4.102915 2.979609 11 C 2.781555 3.282688 2.196664 2.596246 2.519118 12 H 3.553476 4.098586 2.597055 2.746137 2.662169 13 H 2.834421 2.966785 2.513456 2.654919 3.182414 14 C 2.796271 3.304680 3.272014 4.136652 3.531057 15 H 3.563476 4.121522 4.128160 5.074990 4.218670 16 H 2.855018 2.997934 3.541454 4.243481 4.075055 6 7 8 9 10 6 C 0.000000 7 H 1.074338 0.000000 8 H 1.072763 1.810810 0.000000 9 C 2.791445 3.557014 2.850425 0.000000 10 H 3.304853 4.119129 2.998650 1.075823 0.000000 11 C 3.265974 4.122101 3.534997 1.382965 2.114777 12 H 4.131791 5.069964 4.237961 2.134818 2.441214 13 H 3.521665 4.209866 4.066138 2.128271 3.058864 14 C 2.209501 2.603967 2.517150 1.379836 2.112539 15 H 2.607657 2.761820 2.648286 2.131927 2.437070 16 H 2.516856 2.644510 3.173250 2.127478 3.057763 11 12 13 14 15 11 C 0.000000 12 H 1.074188 0.000000 13 H 1.072923 1.810132 0.000000 14 C 2.416001 3.383003 2.700538 0.000000 15 H 3.383390 4.259970 3.757675 1.074312 0.000000 16 H 2.703774 3.758532 2.545800 1.072774 1.811186 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 1.441104 0.012420 0.307126 2 1 0 1.800113 0.010418 1.321193 3 6 0 1.080655 -1.196390 -0.260163 4 1 0 1.380578 -2.118769 0.201874 5 1 0 0.909934 -1.254752 -1.317888 6 6 0 1.062887 1.217928 -0.247563 7 1 0 1.336882 2.140887 0.229172 8 1 0 0.890082 1.287275 -1.304043 9 6 0 -1.440185 -0.016310 -0.306322 10 1 0 -1.805065 -0.027214 -1.318320 11 6 0 -1.053431 -1.217263 0.260005 12 1 0 -1.335843 -2.145930 -0.200107 13 1 0 -0.875240 -1.271876 1.316617 14 6 0 -1.090480 1.198418 0.246932 15 1 0 -1.386062 2.113626 -0.231788 16 1 0 -0.918685 1.273519 1.303195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5627239 3.6568450 2.3284026 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 227.6525920571 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: "D:\Transition states\Tut part 2\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000116 -0.000211 -0.002908 Ang= 0.33 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) = -231.615055286 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000476400 -0.000393418 -0.000817062 2 1 0.000128627 0.000118953 0.000103244 3 6 -0.012592376 0.001219290 0.000008506 4 1 -0.000083111 0.000120762 -0.000111012 5 1 -0.000215819 -0.000024935 0.000129032 6 6 -0.009441517 0.000853975 -0.000147984 7 1 -0.000070463 0.000049382 0.000121197 8 1 -0.000271232 -0.000067098 -0.000023389 9 6 -0.000371520 0.000194470 -0.000580931 10 1 0.000117720 -0.000122223 0.000045840 11 6 0.012961835 -0.000996537 0.000353891 12 1 0.000054064 -0.000246762 -0.000072353 13 1 -0.000112297 0.000075785 0.000095489 14 6 0.009893486 -0.000802341 0.000830226 15 1 0.000173310 -0.000018770 0.000077617 16 1 0.000305693 0.000039466 -0.000012312 ------------------------------------------------------------------- Cartesian Forces: Max 0.012961835 RMS 0.003292514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008282351 RMS 0.001172827 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 5 6 7 8 DE= -9.75D-05 DEPred=-5.46D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.4000D+00 3.2008D-01 Trust test= 1.79D+00 RLast= 1.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00613 0.01410 0.02001 0.02965 0.03246 Eigenvalues --- 0.03449 0.03591 0.03870 0.04070 0.04489 Eigenvalues --- 0.04987 0.05398 0.05595 0.05905 0.06512 Eigenvalues --- 0.06672 0.07063 0.07823 0.07960 0.08017 Eigenvalues --- 0.08984 0.09285 0.09874 0.11203 0.13772 Eigenvalues --- 0.17893 0.32084 0.34043 0.36529 0.36597 Eigenvalues --- 0.36724 0.36731 0.36732 0.36870 0.36951 Eigenvalues --- 0.37207 0.40079 0.41389 0.44298 0.61000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-9.45993826D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53362 -0.71847 0.27314 -0.08829 Iteration 1 RMS(Cart)= 0.00455929 RMS(Int)= 0.00002359 Iteration 2 RMS(Cart)= 0.00001441 RMS(Int)= 0.00001704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001704 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03286 0.00014 -0.00011 0.00056 0.00045 2.03331 R2 2.61368 0.00031 0.00072 0.00044 0.00117 2.61485 R3 2.60753 -0.00014 -0.00276 0.00050 -0.00225 2.60528 R4 5.56715 -0.00424 -0.00557 0.00331 -0.00227 5.56488 R5 2.03022 0.00048 -0.00003 -0.00011 -0.00014 2.03008 R6 2.02768 0.00003 -0.00017 0.00023 0.00006 2.02774 R7 4.15109 -0.00644 0.00000 0.00000 -0.00001 4.15108 R8 4.90772 -0.00236 0.00090 0.00136 0.00225 4.90997 R9 5.18945 -0.00133 0.00733 0.00529 0.01265 5.20210 R10 2.03020 -0.00010 0.00014 -0.00046 -0.00033 2.02988 R11 2.02723 0.00007 -0.00068 0.00076 0.00007 2.02730 R12 4.17535 -0.00828 0.00000 0.00000 0.00000 4.17535 R13 2.03301 0.00010 0.00001 0.00031 0.00032 2.03333 R14 2.61343 0.00070 0.00073 0.00029 0.00103 2.61446 R15 2.60751 0.00003 -0.00201 -0.00018 -0.00219 2.60532 R16 2.02992 0.00119 -0.00007 0.00000 -0.00007 2.02985 R17 2.02753 0.00008 -0.00006 0.00030 0.00023 2.02776 R18 2.03016 -0.00009 0.00011 -0.00041 -0.00031 2.02985 R19 2.02725 0.00004 -0.00075 0.00071 -0.00003 2.02722 A1 2.06234 0.00020 -0.00061 -0.00091 -0.00149 2.06086 A2 2.06241 0.00024 -0.00057 0.00073 0.00017 2.06258 A3 2.12078 0.00071 0.00165 0.00076 0.00240 2.12318 A4 2.12615 -0.00058 0.00230 0.00011 0.00240 2.12856 A5 1.21449 -0.00070 0.00234 -0.00031 0.00202 1.21651 A6 1.22040 -0.00054 0.00097 -0.00039 0.00059 1.22100 A7 2.09580 -0.00055 -0.00096 -0.00095 -0.00195 2.09384 A8 2.08670 0.00008 0.00060 0.00036 0.00097 2.08767 A9 1.73591 0.00061 -0.00035 0.00173 0.00138 1.73729 A10 2.15622 0.00096 -0.00052 0.00150 0.00093 2.15715 A11 2.00607 0.00015 0.00052 -0.00004 0.00047 2.00654 A12 1.73272 0.00022 0.00125 0.00029 0.00154 1.73426 A13 1.64921 -0.00013 -0.00108 -0.00069 -0.00177 1.64744 A14 1.42515 -0.00060 -0.00299 -0.00238 -0.00534 1.41981 A15 2.09701 -0.00029 0.00041 -0.00054 -0.00016 2.09685 A16 2.09038 0.00027 0.00108 0.00118 0.00223 2.09261 A17 1.74107 0.00027 -0.00259 -0.00086 -0.00344 1.73763 A18 2.00706 0.00006 0.00128 -0.00003 0.00125 2.00831 A19 1.72828 -0.00005 -0.00131 0.00042 -0.00091 1.72736 A20 1.63483 -0.00030 -0.00220 -0.00089 -0.00307 1.63176 A21 2.12667 0.00081 0.00037 -0.00015 0.00021 2.12688 A22 1.21289 -0.00019 0.00177 0.00032 0.00208 1.21497 A23 1.22393 -0.00117 -0.00068 -0.00168 -0.00236 1.22157 A24 2.06151 0.00009 -0.00039 -0.00022 -0.00059 2.06092 A25 2.06241 0.00033 -0.00056 0.00069 0.00015 2.06256 A26 2.12870 -0.00058 0.00115 -0.00082 0.00033 2.12903 A27 1.73804 -0.00017 0.00038 0.00099 0.00135 1.73939 A28 1.64319 -0.00014 -0.00116 0.00088 -0.00029 1.64290 A29 2.09650 -0.00127 0.00039 -0.00209 -0.00172 2.09478 A30 2.08739 0.00023 0.00035 0.00040 0.00074 2.08814 A31 2.00587 0.00045 -0.00056 0.00053 -0.00011 2.00577 A32 1.23310 -0.00202 -0.00229 -0.00219 -0.00450 1.22860 A33 1.73659 0.00100 -0.00074 0.00104 0.00029 1.73688 A34 1.73239 -0.00053 -0.00274 -0.00076 -0.00348 1.72891 A35 1.63451 -0.00047 -0.00266 -0.00090 -0.00356 1.63094 A36 2.09620 -0.00032 0.00020 -0.00008 0.00012 2.09633 A37 2.09093 0.00020 0.00099 0.00081 0.00180 2.09273 A38 2.00774 0.00010 0.00153 -0.00049 0.00101 2.00875 D1 -0.26250 -0.00064 0.00373 0.00089 0.00464 -0.25786 D2 -2.92779 0.00007 0.00336 0.00239 0.00573 -2.92206 D3 1.59771 -0.00016 0.00466 0.00205 0.00672 1.60443 D4 1.60789 0.00018 0.00737 0.00436 0.01173 1.61962 D5 -3.12880 -0.00009 -0.00105 0.00109 0.00007 -3.12874 D6 0.48910 0.00062 -0.00142 0.00258 0.00115 0.49025 D7 -1.26859 0.00039 -0.00011 0.00225 0.00214 -1.26644 D8 -1.25841 0.00073 0.00259 0.00456 0.00716 -1.25125 D9 -2.28149 -0.00114 0.00078 0.00001 0.00083 -2.28066 D10 1.33641 -0.00042 0.00041 0.00150 0.00192 1.33833 D11 -0.42127 -0.00066 0.00172 0.00116 0.00290 -0.41837 D12 -0.41110 -0.00032 0.00442 0.00348 0.00792 -0.40318 D13 0.24840 -0.00004 -0.00442 -0.00024 -0.00465 0.24375 D14 2.92811 0.00005 0.00262 0.00126 0.00389 2.93200 D15 -1.61025 -0.00006 -0.00124 0.00000 -0.00124 -1.61149 D16 3.11469 -0.00060 0.00037 -0.00069 -0.00032 3.11437 D17 -0.48879 -0.00050 0.00741 0.00081 0.00822 -0.48057 D18 1.25604 -0.00062 0.00354 -0.00044 0.00309 1.25913 D19 2.26984 0.00051 -0.00204 0.00036 -0.00168 2.26816 D20 -1.33364 0.00061 0.00500 0.00186 0.00686 -1.32677 D21 0.41119 0.00049 0.00113 0.00060 0.00173 0.41292 D22 -3.12756 0.00000 -0.00514 -0.00149 -0.00662 -3.13418 D23 -1.18852 -0.00012 -0.00471 -0.00156 -0.00626 -1.19478 D24 1.20974 0.00034 -0.00408 -0.00145 -0.00553 1.20422 D25 -1.18576 -0.00023 -0.00487 -0.00285 -0.00772 -1.19348 D26 0.75328 -0.00036 -0.00444 -0.00292 -0.00737 0.74591 D27 -3.13164 0.00010 -0.00381 -0.00281 -0.00663 -3.13827 D28 1.21071 0.00011 -0.00474 -0.00203 -0.00677 1.20394 D29 -3.13344 -0.00002 -0.00432 -0.00211 -0.00641 -3.13985 D30 -0.73517 0.00044 -0.00368 -0.00199 -0.00568 -0.74085 D31 0.97541 0.00022 -0.00620 -0.00304 -0.00926 0.96615 D32 -1.13578 0.00005 -0.00636 -0.00385 -0.01020 -1.14598 D33 3.11912 -0.00010 -0.00702 -0.00344 -0.01044 3.10868 D34 1.00793 -0.00028 -0.00718 -0.00424 -0.01138 0.99655 D35 -1.13611 0.00006 -0.00651 -0.00358 -0.01009 -1.14620 D36 3.03589 -0.00012 -0.00667 -0.00438 -0.01104 3.02485 D37 0.84027 -0.00010 0.00450 0.00371 0.00818 0.84845 D38 -0.94871 -0.00046 -0.00364 -0.00290 -0.00654 -0.95524 D39 -3.09295 -0.00026 -0.00281 -0.00289 -0.00570 -3.09865 D40 1.16381 -0.00018 -0.00337 -0.00209 -0.00547 1.15834 D41 -3.09389 -0.00022 -0.00286 -0.00220 -0.00507 -3.09896 D42 1.04505 -0.00002 -0.00203 -0.00220 -0.00423 1.04082 D43 -0.98138 0.00006 -0.00259 -0.00139 -0.00400 -0.98538 D44 1.16411 -0.00020 -0.00353 -0.00205 -0.00557 1.15853 D45 -0.98014 0.00000 -0.00271 -0.00205 -0.00474 -0.98487 D46 -3.00656 0.00007 -0.00326 -0.00124 -0.00451 -3.01107 D47 -0.42174 -0.00045 0.00158 0.00130 0.00290 -0.41885 D48 -2.28481 -0.00193 0.00054 0.00041 0.00098 -2.28382 D49 1.33031 -0.00065 0.00054 0.00304 0.00358 1.33389 D50 1.60346 0.00038 0.00278 0.00129 0.00409 1.60754 D51 -0.25960 -0.00110 0.00175 0.00040 0.00217 -0.25743 D52 -2.92767 0.00018 0.00174 0.00304 0.00476 -2.92291 D53 -1.27010 0.00101 0.00181 0.00271 0.00454 -1.26555 D54 -3.13316 -0.00047 0.00077 0.00183 0.00263 -3.13053 D55 0.48196 0.00081 0.00077 0.00446 0.00522 0.48718 D56 0.41030 0.00061 0.00142 0.00106 0.00246 0.41276 D57 2.27071 0.00052 -0.00229 0.00080 -0.00150 2.26920 D58 -1.33156 0.00050 0.00476 0.00127 0.00602 -1.32554 D59 -1.61936 0.00023 0.00120 0.00203 0.00323 -1.61612 D60 0.24105 0.00013 -0.00251 0.00177 -0.00073 0.24032 D61 2.92197 0.00012 0.00454 0.00224 0.00679 2.92876 D62 1.25407 -0.00044 0.00221 0.00047 0.00266 1.25673 D63 3.11448 -0.00054 -0.00150 0.00021 -0.00130 3.11317 D64 -0.48779 -0.00055 0.00555 0.00068 0.00622 -0.48157 D65 2.22132 0.00112 0.00209 0.00203 0.00407 2.22539 D66 -1.37281 -0.00013 0.00234 -0.00048 0.00184 -1.37097 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.019340 0.001800 NO RMS Displacement 0.004561 0.001200 NO Predicted change in Energy=-1.110267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304024 0.383791 -0.311047 2 1 0 0.499347 1.441881 -0.316877 3 6 0 0.010365 -0.217627 0.900041 4 1 0 0.210624 0.301009 1.819264 5 1 0 0.011222 -1.288074 0.974506 6 6 0 0.050284 -0.238010 -1.515071 7 1 0 0.266820 0.266012 -2.438598 8 1 0 0.043278 -1.309242 -1.572669 9 6 0 -2.441456 -0.680872 -0.338219 10 1 0 -2.640791 -1.738166 -0.325672 11 6 0 -2.179868 -0.053101 0.866596 12 1 0 -2.407450 -0.549294 1.791692 13 1 0 -2.177652 1.018756 0.917032 14 6 0 -2.153794 -0.086974 -1.548709 15 1 0 -2.345357 -0.612424 -2.465771 16 1 0 -2.143893 0.982595 -1.630739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 C 1.383717 2.115174 0.000000 4 H 2.133964 2.438862 1.074271 0.000000 5 H 2.129205 3.059181 1.073034 1.810680 0.000000 6 C 1.378656 2.111720 2.415527 3.381426 2.702250 7 H 2.131133 2.436891 3.383221 4.258377 3.758962 8 H 2.127449 3.058381 2.703147 3.758474 2.547465 9 C 2.944810 3.626962 2.785554 3.557015 2.847379 10 H 3.629717 4.469143 3.292877 4.109690 2.987677 11 C 2.783422 3.288430 2.196658 2.597580 2.517474 12 H 3.555875 4.106131 2.598245 2.752833 2.657736 13 H 2.840787 2.977900 2.513235 2.651989 3.180556 14 C 2.791826 3.300601 3.270631 4.133309 3.535045 15 H 3.557316 4.114639 4.127224 5.072369 4.224390 16 H 2.844723 2.987288 3.533582 4.232119 4.072807 6 7 8 9 10 6 C 0.000000 7 H 1.074164 0.000000 8 H 1.072803 1.811417 0.000000 9 C 2.791034 3.555691 2.844753 0.000000 10 H 3.302578 4.115263 2.990519 1.075994 0.000000 11 C 3.268043 4.124612 3.531329 1.383512 2.115040 12 H 4.131832 5.070680 4.231136 2.134242 2.439486 13 H 3.529629 4.219280 4.068257 2.129316 3.059319 14 C 2.209503 2.603051 2.514287 1.378676 2.111733 15 H 2.604441 2.756058 2.643627 2.130821 2.436104 16 H 2.513497 2.641527 3.168534 2.127504 3.058210 11 12 13 14 15 11 C 0.000000 12 H 1.074152 0.000000 13 H 1.073046 1.810144 0.000000 14 C 2.415683 3.381768 2.702423 0.000000 15 H 3.383032 4.258384 3.759286 1.074150 0.000000 16 H 2.703820 3.758880 2.548251 1.072756 1.811616 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 1.440022 0.006317 0.306039 2 1 0 1.802111 0.004684 1.319266 3 6 0 1.073930 -1.203626 -0.256710 4 1 0 1.369819 -2.124372 0.210982 5 1 0 0.904620 -1.266864 -1.314414 6 6 0 1.070122 1.211892 -0.251148 7 1 0 1.349259 2.133935 0.223980 8 1 0 0.890741 1.280552 -1.306617 9 6 0 -1.440570 -0.006036 -0.305469 10 1 0 -1.806380 -0.011201 -1.317358 11 6 0 -1.061955 -1.212320 0.256345 12 1 0 -1.350715 -2.136217 -0.209311 13 1 0 -0.887320 -1.273914 1.313292 14 6 0 -1.081591 1.203277 0.250808 15 1 0 -1.369952 2.122094 -0.225028 16 1 0 -0.901929 1.274285 1.306025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5623523 3.6583850 2.3284231 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 227.6719863722 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: "D:\Transition states\Tut part 2\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000099 -0.000179 0.002993 Ang= -0.34 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) = -231.615071434 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 0.000226055 -0.000141984 -0.000060955 2 1 -0.000023576 -0.000007088 0.000002389 3 6 -0.013177360 0.001096107 -0.000259752 4 1 -0.000085732 0.000030234 0.000006440 5 1 -0.000109476 0.000009908 0.000070824 6 6 -0.009559448 0.000641312 -0.000261984 7 1 -0.000000661 0.000002786 -0.000018411 8 1 0.000009309 0.000032492 0.000027883 9 6 -0.000391257 0.000008479 -0.000088871 10 1 0.000117174 -0.000000154 0.000011757 11 6 0.013348734 -0.000835019 0.000368450 12 1 0.000063789 -0.000165564 0.000030904 13 1 -0.000116004 -0.000019744 0.000010240 14 6 0.009679193 -0.000671394 0.000216494 15 1 0.000020637 0.000037612 -0.000059146 16 1 -0.000001377 -0.000017985 0.000003737 ------------------------------------------------------------------- Cartesian Forces: Max 0.013348734 RMS 0.003355068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007796035 RMS 0.001147868 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 5 6 7 8 9 DE= -1.61D-05 DEPred=-1.11D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 2.4000D+00 1.5041D-01 Trust test= 1.45D+00 RLast= 5.01D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00487 0.01247 0.01815 0.03242 0.03366 Eigenvalues --- 0.03449 0.03596 0.03797 0.04073 0.04395 Eigenvalues --- 0.04944 0.05278 0.05536 0.05940 0.06441 Eigenvalues --- 0.06605 0.07061 0.07816 0.07959 0.08023 Eigenvalues --- 0.08970 0.09277 0.09782 0.11102 0.13212 Eigenvalues --- 0.17553 0.32129 0.34021 0.36525 0.36605 Eigenvalues --- 0.36729 0.36731 0.36732 0.36870 0.36950 Eigenvalues --- 0.37290 0.40086 0.41519 0.44338 0.62001 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.77548414D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48830 -0.50510 -0.07717 0.16776 -0.07380 Iteration 1 RMS(Cart)= 0.00224521 RMS(Int)= 0.00001568 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00001505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001505 Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 -0.00001 0.00007 -0.00004 0.00004 2.03335 R2 2.61485 0.00018 0.00043 -0.00006 0.00037 2.61521 R3 2.60528 0.00026 -0.00046 0.00009 -0.00037 2.60491 R4 5.56488 -0.00411 0.00205 -0.00057 0.00147 5.56636 R5 2.03008 0.00057 -0.00004 0.00005 0.00001 2.03009 R6 2.02774 -0.00001 0.00001 -0.00002 -0.00001 2.02773 R7 4.15108 -0.00657 -0.00001 0.00000 0.00000 4.15108 R8 4.90997 -0.00242 -0.00060 -0.00057 -0.00118 4.90879 R9 5.20210 -0.00143 0.00075 0.00016 0.00093 5.20303 R10 2.02988 0.00002 -0.00001 0.00002 0.00001 2.02989 R11 2.02730 -0.00003 -0.00006 -0.00006 -0.00012 2.02718 R12 4.17535 -0.00780 0.00000 0.00000 0.00000 4.17536 R13 2.03333 -0.00002 -0.00005 0.00002 -0.00004 2.03330 R14 2.61446 0.00076 0.00057 0.00011 0.00069 2.61515 R15 2.60532 0.00049 -0.00042 0.00016 -0.00026 2.60506 R16 2.02985 0.00130 -0.00013 0.00032 0.00019 2.03004 R17 2.02776 -0.00002 0.00001 -0.00005 -0.00004 2.02772 R18 2.02985 0.00003 0.00004 0.00002 0.00006 2.02991 R19 2.02722 -0.00002 -0.00010 0.00003 -0.00007 2.02714 A1 2.06086 0.00027 -0.00066 0.00006 -0.00058 2.06028 A2 2.06258 0.00022 -0.00021 -0.00017 -0.00036 2.06221 A3 2.12318 0.00070 0.00008 -0.00015 -0.00008 2.12310 A4 2.12856 -0.00064 0.00078 0.00005 0.00084 2.12939 A5 1.21651 -0.00074 -0.00002 0.00023 0.00022 1.21673 A6 1.22100 -0.00056 0.00026 -0.00025 0.00003 1.22102 A7 2.09384 -0.00055 -0.00039 -0.00004 -0.00048 2.09337 A8 2.08767 0.00004 0.00034 0.00018 0.00051 2.08818 A9 1.73729 0.00068 0.00141 0.00024 0.00165 1.73894 A10 2.15715 0.00105 0.00143 0.00037 0.00177 2.15892 A11 2.00654 0.00015 -0.00002 0.00001 -0.00003 2.00651 A12 1.73426 0.00021 -0.00057 -0.00019 -0.00076 1.73350 A13 1.64744 -0.00010 -0.00058 -0.00039 -0.00098 1.64647 A14 1.41981 -0.00057 -0.00195 -0.00109 -0.00302 1.41679 A15 2.09685 -0.00022 -0.00021 0.00031 0.00010 2.09696 A16 2.09261 0.00015 0.00039 -0.00025 0.00015 2.09276 A17 1.73763 0.00033 -0.00113 -0.00009 -0.00122 1.73641 A18 2.00831 0.00004 0.00042 -0.00006 0.00038 2.00869 A19 1.72736 -0.00010 0.00069 -0.00059 0.00008 1.72744 A20 1.63176 -0.00015 -0.00094 0.00067 -0.00026 1.63149 A21 2.12688 0.00077 -0.00063 -0.00066 -0.00129 2.12559 A22 1.21497 -0.00027 0.00048 0.00036 0.00084 1.21582 A23 1.22157 -0.00093 -0.00167 0.00014 -0.00154 1.22003 A24 2.06092 0.00007 -0.00013 -0.00023 -0.00036 2.06056 A25 2.06256 0.00022 -0.00001 -0.00012 -0.00015 2.06241 A26 2.12903 -0.00043 -0.00037 0.00030 -0.00006 2.12897 A27 1.73939 -0.00013 0.00073 0.00001 0.00073 1.74012 A28 1.64290 -0.00012 0.00037 0.00059 0.00095 1.64385 A29 2.09478 -0.00130 -0.00035 -0.00042 -0.00081 2.09396 A30 2.08814 0.00023 0.00020 0.00001 0.00020 2.08833 A31 2.00577 0.00045 -0.00005 0.00035 0.00021 2.00598 A32 1.22860 -0.00202 -0.00081 -0.00023 -0.00106 1.22754 A33 1.73688 0.00072 0.00133 -0.00061 0.00073 1.73762 A34 1.72891 -0.00035 -0.00096 -0.00025 -0.00121 1.72770 A35 1.63094 -0.00024 -0.00135 0.00083 -0.00054 1.63040 A36 2.09633 -0.00023 0.00007 0.00052 0.00061 2.09694 A37 2.09273 0.00012 0.00024 -0.00025 0.00002 2.09275 A38 2.00875 0.00004 0.00002 -0.00025 -0.00022 2.00852 D1 -0.25786 -0.00072 0.00115 0.00034 0.00151 -0.25635 D2 -2.92206 0.00009 0.00152 -0.00001 0.00150 -2.92056 D3 1.60443 -0.00021 0.00125 0.00025 0.00151 1.60594 D4 1.61962 0.00012 0.00295 0.00111 0.00407 1.62369 D5 -3.12874 -0.00012 0.00138 0.00060 0.00200 -3.12673 D6 0.49025 0.00069 0.00175 0.00025 0.00199 0.49224 D7 -1.26644 0.00039 0.00148 0.00051 0.00200 -1.26445 D8 -1.25125 0.00071 0.00318 0.00137 0.00456 -1.24669 D9 -2.28066 -0.00118 0.00098 0.00042 0.00142 -2.27924 D10 1.33833 -0.00037 0.00135 0.00007 0.00141 1.33974 D11 -0.41837 -0.00067 0.00108 0.00033 0.00142 -0.41695 D12 -0.40318 -0.00034 0.00278 0.00119 0.00398 -0.39920 D13 0.24375 0.00003 -0.00002 0.00003 0.00003 0.24377 D14 2.93200 -0.00005 0.00168 0.00003 0.00171 2.93371 D15 -1.61149 0.00001 -0.00002 0.00070 0.00069 -1.61080 D16 3.11437 -0.00056 -0.00030 -0.00019 -0.00050 3.11387 D17 -0.48057 -0.00064 0.00139 -0.00020 0.00119 -0.47938 D18 1.25913 -0.00058 -0.00030 0.00047 0.00017 1.25929 D19 2.26816 0.00057 0.00021 -0.00022 0.00000 2.26816 D20 -1.32677 0.00049 0.00191 -0.00022 0.00168 -1.32509 D21 0.41292 0.00055 0.00021 0.00045 0.00067 0.41358 D22 -3.13418 -0.00001 -0.00226 -0.00112 -0.00338 -3.13756 D23 -1.19478 -0.00018 -0.00206 -0.00111 -0.00317 -1.19795 D24 1.20422 0.00033 -0.00144 -0.00115 -0.00259 1.20162 D25 -1.19348 -0.00017 -0.00304 -0.00091 -0.00394 -1.19742 D26 0.74591 -0.00035 -0.00283 -0.00089 -0.00372 0.74219 D27 -3.13827 0.00017 -0.00221 -0.00093 -0.00315 -3.14142 D28 1.20394 0.00013 -0.00218 -0.00082 -0.00298 1.20096 D29 -3.13985 -0.00005 -0.00197 -0.00080 -0.00276 3.14057 D30 -0.74085 0.00047 -0.00136 -0.00084 -0.00219 -0.74304 D31 0.96615 0.00027 -0.00311 -0.00116 -0.00430 0.96185 D32 -1.14598 0.00009 -0.00355 -0.00132 -0.00487 -1.15085 D33 3.10868 -0.00005 -0.00336 -0.00119 -0.00454 3.10414 D34 0.99655 -0.00023 -0.00379 -0.00135 -0.00511 0.99144 D35 -1.14620 0.00012 -0.00361 -0.00130 -0.00491 -1.15111 D36 3.02485 -0.00006 -0.00404 -0.00146 -0.00548 3.01937 D37 0.84845 -0.00016 0.00308 0.00153 0.00460 0.85306 D38 -0.95524 -0.00036 -0.00191 -0.00094 -0.00286 -0.95811 D39 -3.09865 -0.00022 -0.00214 -0.00123 -0.00336 -3.10201 D40 1.15834 -0.00016 -0.00173 -0.00110 -0.00285 1.15549 D41 -3.09896 -0.00019 -0.00156 -0.00106 -0.00264 -3.10159 D42 1.04082 -0.00005 -0.00179 -0.00135 -0.00313 1.03769 D43 -0.98538 0.00000 -0.00138 -0.00123 -0.00262 -0.98799 D44 1.15853 -0.00018 -0.00192 -0.00105 -0.00298 1.15555 D45 -0.98487 -0.00004 -0.00215 -0.00134 -0.00348 -0.98835 D46 -3.01107 0.00001 -0.00174 -0.00122 -0.00296 -3.01403 D47 -0.41885 -0.00044 0.00125 0.00040 0.00164 -0.41720 D48 -2.28382 -0.00193 0.00129 0.00107 0.00237 -2.28145 D49 1.33389 -0.00059 0.00218 0.00111 0.00327 1.33716 D50 1.60754 0.00032 0.00074 -0.00017 0.00057 1.60811 D51 -0.25743 -0.00118 0.00078 0.00050 0.00130 -0.25614 D52 -2.92291 0.00016 0.00167 0.00054 0.00220 -2.92071 D53 -1.26555 0.00089 0.00294 0.00008 0.00303 -1.26252 D54 -3.13053 -0.00061 0.00298 0.00075 0.00376 -3.12678 D55 0.48718 0.00074 0.00388 0.00079 0.00466 0.49184 D56 0.41276 0.00060 0.00070 0.00033 0.00104 0.41380 D57 2.26920 0.00057 0.00046 -0.00019 0.00027 2.26947 D58 -1.32554 0.00042 0.00144 -0.00021 0.00123 -1.32431 D59 -1.61612 0.00015 0.00212 0.00101 0.00314 -1.61298 D60 0.24032 0.00012 0.00187 0.00049 0.00237 0.24269 D61 2.92876 -0.00004 0.00286 0.00047 0.00333 2.93209 D62 1.25673 -0.00045 -0.00010 0.00075 0.00065 1.25738 D63 3.11317 -0.00048 -0.00034 0.00022 -0.00012 3.11305 D64 -0.48157 -0.00063 0.00064 0.00020 0.00083 -0.48073 D65 2.22539 0.00117 0.00144 0.00002 0.00143 2.22682 D66 -1.37097 -0.00014 0.00069 -0.00009 0.00058 -1.37039 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.009056 0.001800 NO RMS Displacement 0.002245 0.001200 NO Predicted change in Energy=-1.892283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304411 0.383121 -0.312483 2 1 0 0.500153 1.441144 -0.319885 3 6 0 0.010143 -0.215688 0.899971 4 1 0 0.209323 0.305750 1.817848 5 1 0 0.011695 -1.285907 0.977567 6 6 0 0.050592 -0.239854 -1.515656 7 1 0 0.267453 0.262924 -2.439791 8 1 0 0.041544 -1.311083 -1.571855 9 6 0 -2.442286 -0.680583 -0.338746 10 1 0 -2.640702 -1.738047 -0.327700 11 6 0 -2.180368 -0.054728 0.867413 12 1 0 -2.406165 -0.554086 1.791359 13 1 0 -2.180949 1.016981 0.920536 14 6 0 -2.153261 -0.085318 -1.548084 15 1 0 -2.344734 -0.608688 -2.466392 16 1 0 -2.141145 0.984323 -1.628342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 C 1.383911 2.115005 0.000000 4 H 2.133855 2.437950 1.074276 0.000000 5 H 2.129687 3.059212 1.073030 1.810663 0.000000 6 C 1.378458 2.111333 2.416086 3.381586 2.704053 7 H 2.131021 2.436463 3.383679 4.258250 3.760668 8 H 2.127309 3.058186 2.703849 3.759306 2.549721 9 C 2.945590 3.627674 2.786566 3.557356 2.849758 10 H 3.629501 4.469036 3.294197 4.111341 2.990546 11 C 2.785318 3.291276 2.196658 2.596902 2.516561 12 H 3.556927 4.109133 2.597620 2.753326 2.654028 13 H 2.845897 2.984437 2.514116 2.650362 3.180288 14 C 2.790394 3.298358 3.269600 4.130888 3.536575 15 H 3.555415 4.111287 4.127019 5.070909 4.227556 16 H 2.841421 2.982817 3.529933 4.226273 4.071784 6 7 8 9 10 6 C 0.000000 7 H 1.074169 0.000000 8 H 1.072740 1.811586 0.000000 9 C 2.791738 3.556301 2.843853 0.000000 10 H 3.301346 4.113658 2.987418 1.075975 0.000000 11 C 3.269629 4.126782 3.530631 1.383877 2.115128 12 H 4.131676 5.071328 4.227947 2.134163 2.438684 13 H 3.534748 4.225526 4.070795 2.129745 3.059354 14 C 2.209503 2.603127 2.514008 1.378540 2.111504 15 H 2.603368 2.753895 2.643459 2.131093 2.436606 16 H 2.512970 2.642008 3.167998 2.127358 3.058190 11 12 13 14 15 11 C 0.000000 12 H 1.074253 0.000000 13 H 1.073025 1.810333 0.000000 14 C 2.415843 3.381653 2.703686 0.000000 15 H 3.383510 4.258543 3.760440 1.074182 0.000000 16 H 2.703693 3.759161 2.549398 1.072717 1.811481 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 1.440316 0.001012 0.305443 2 1 0 1.802715 -0.000872 1.318579 3 6 0 1.068572 -1.208553 -0.254884 4 1 0 1.359594 -2.129422 0.215621 5 1 0 0.899800 -1.273957 -1.312538 6 6 0 1.075700 1.207521 -0.252715 7 1 0 1.359128 2.128824 0.221321 8 1 0 0.894701 1.275755 -1.307871 9 6 0 -1.441302 0.000976 -0.305112 10 1 0 -1.806209 -0.000827 -1.317318 11 6 0 -1.068197 -1.208438 0.254554 12 1 0 -1.359900 -2.129716 -0.214675 13 1 0 -0.896662 -1.273736 1.311764 14 6 0 -1.075264 1.207393 0.252513 15 1 0 -1.358993 2.128823 -0.221126 16 1 0 -0.893125 1.275656 1.307448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615917 3.6578643 2.3277555 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 227.6570206514 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: "D:\Transition states\Tut part 2\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000065 -0.000026 0.002247 Ang= -0.26 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) = -231.615074461 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000172047 -0.000012667 0.000119677 2 1 -0.000016814 -0.000003118 -0.000006561 3 6 -0.013320403 0.001058152 -0.000297006 4 1 -0.000015759 -0.000005827 0.000009159 5 1 -0.000079856 0.000003884 0.000027882 6 6 -0.009575734 0.000600461 -0.000169302 7 1 -0.000001225 -0.000013264 -0.000010645 8 1 0.000048332 -0.000010029 0.000000952 9 6 -0.000044226 0.000022456 0.000056234 10 1 0.000055992 -0.000011078 0.000002058 11 6 0.013359930 -0.000965379 0.000216522 12 1 0.000014537 -0.000061156 -0.000004200 13 1 -0.000029276 -0.000002833 -0.000003811 14 6 0.009505358 -0.000632055 0.000063074 15 1 -0.000015665 0.000014577 -0.000005664 16 1 -0.000057238 0.000017875 0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.013359930 RMS 0.003357266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007724253 RMS 0.001147191 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 5 6 7 8 9 10 DE= -3.03D-06 DEPred=-1.89D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 2.4000D+00 7.0995D-02 Trust test= 1.60D+00 RLast= 2.37D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00412 0.01140 0.01811 0.03018 0.03248 Eigenvalues --- 0.03466 0.03527 0.03776 0.03970 0.04348 Eigenvalues --- 0.04929 0.05307 0.05553 0.06166 0.06283 Eigenvalues --- 0.06611 0.07098 0.07802 0.07965 0.08028 Eigenvalues --- 0.08968 0.09199 0.09799 0.10757 0.13278 Eigenvalues --- 0.18436 0.32120 0.34022 0.36529 0.36624 Eigenvalues --- 0.36730 0.36732 0.36750 0.36881 0.36950 Eigenvalues --- 0.37385 0.40145 0.42516 0.44389 0.61459 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.26974681D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44178 -0.54332 0.09778 0.01192 -0.00816 Iteration 1 RMS(Cart)= 0.00083210 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 -0.00004 0.00004 0.00001 2.03336 R2 2.61521 0.00008 0.00007 -0.00010 -0.00004 2.61518 R3 2.60491 0.00030 0.00006 0.00011 0.00017 2.60508 R4 5.56636 -0.00416 0.00087 -0.00034 0.00053 5.56689 R5 2.03009 0.00055 0.00002 -0.00001 0.00001 2.03009 R6 2.02773 0.00000 -0.00001 0.00001 0.00000 2.02773 R7 4.15108 -0.00662 0.00000 0.00000 0.00000 4.15109 R8 4.90879 -0.00248 -0.00019 -0.00037 -0.00056 4.90823 R9 5.20303 -0.00142 0.00026 -0.00013 0.00013 5.20316 R10 2.02989 0.00000 0.00004 -0.00004 0.00000 2.02988 R11 2.02718 0.00001 -0.00005 0.00009 0.00004 2.02722 R12 4.17536 -0.00772 0.00000 0.00000 0.00000 4.17535 R13 2.03330 0.00000 -0.00005 0.00007 0.00001 2.03331 R14 2.61515 0.00062 0.00022 -0.00015 0.00007 2.61522 R15 2.60506 0.00049 0.00009 -0.00002 0.00007 2.60513 R16 2.03004 0.00126 0.00011 -0.00006 0.00005 2.03009 R17 2.02772 0.00000 -0.00005 0.00004 0.00000 2.02772 R18 2.02991 0.00000 0.00006 -0.00006 -0.00001 2.02991 R19 2.02714 0.00002 -0.00002 0.00009 0.00007 2.02721 A1 2.06028 0.00031 -0.00007 0.00000 -0.00007 2.06021 A2 2.06221 0.00025 -0.00014 0.00005 -0.00009 2.06213 A3 2.12310 0.00071 -0.00006 -0.00007 -0.00013 2.12298 A4 2.12939 -0.00071 0.00010 -0.00012 -0.00002 2.12938 A5 1.21673 -0.00074 -0.00008 0.00005 -0.00003 1.21669 A6 1.22102 -0.00060 -0.00013 -0.00024 -0.00036 1.22066 A7 2.09337 -0.00057 -0.00008 0.00010 0.00002 2.09338 A8 2.08818 0.00004 0.00011 0.00008 0.00019 2.08837 A9 1.73894 0.00067 0.00058 0.00013 0.00071 1.73964 A10 2.15892 0.00103 0.00061 0.00015 0.00076 2.15968 A11 2.00651 0.00016 -0.00006 -0.00003 -0.00010 2.00642 A12 1.73350 0.00026 -0.00023 -0.00005 -0.00027 1.73323 A13 1.64647 -0.00010 -0.00029 -0.00043 -0.00072 1.64574 A14 1.41679 -0.00054 -0.00082 -0.00064 -0.00146 1.41533 A15 2.09696 -0.00022 0.00009 -0.00004 0.00005 2.09701 A16 2.09276 0.00015 -0.00017 0.00008 -0.00009 2.09267 A17 1.73641 0.00037 -0.00011 0.00000 -0.00011 1.73630 A18 2.00869 0.00003 0.00002 -0.00009 -0.00007 2.00862 A19 1.72744 -0.00014 0.00010 -0.00020 -0.00009 1.72735 A20 1.63149 -0.00013 0.00016 0.00031 0.00047 1.63197 A21 2.12559 0.00078 -0.00040 -0.00048 -0.00087 2.12472 A22 1.21582 -0.00030 0.00016 0.00020 0.00036 1.21618 A23 1.22003 -0.00085 -0.00038 0.00014 -0.00023 1.21980 A24 2.06056 0.00007 -0.00009 -0.00005 -0.00015 2.06042 A25 2.06241 0.00019 -0.00005 -0.00002 -0.00008 2.06233 A26 2.12897 -0.00039 -0.00002 0.00006 0.00003 2.12900 A27 1.74012 -0.00009 0.00021 -0.00005 0.00016 1.74028 A28 1.64385 -0.00015 0.00041 0.00010 0.00050 1.64436 A29 2.09396 -0.00130 -0.00031 -0.00011 -0.00043 2.09353 A30 2.08833 0.00024 -0.00001 0.00011 0.00010 2.08843 A31 2.00598 0.00043 0.00013 0.00008 0.00020 2.00618 A32 1.22754 -0.00201 -0.00030 0.00002 -0.00028 1.22725 A33 1.73762 0.00062 0.00019 -0.00043 -0.00024 1.73738 A34 1.72770 -0.00027 -0.00013 -0.00002 -0.00014 1.72756 A35 1.63040 -0.00019 0.00016 0.00055 0.00071 1.63111 A36 2.09694 -0.00025 0.00028 -0.00017 0.00011 2.09704 A37 2.09275 0.00013 -0.00018 0.00007 -0.00011 2.09264 A38 2.00852 0.00005 -0.00021 0.00008 -0.00013 2.00839 D1 -0.25635 -0.00074 0.00018 0.00002 0.00020 -0.25615 D2 -2.92056 0.00011 0.00030 -0.00033 -0.00003 -2.92059 D3 1.60594 -0.00019 0.00026 0.00008 0.00034 1.60628 D4 1.62369 0.00011 0.00093 0.00039 0.00132 1.62501 D5 -3.12673 -0.00015 0.00067 0.00027 0.00094 -3.12579 D6 0.49224 0.00069 0.00079 -0.00007 0.00072 0.49296 D7 -1.26445 0.00040 0.00075 0.00033 0.00109 -1.26336 D8 -1.24669 0.00070 0.00143 0.00065 0.00207 -1.24462 D9 -2.27924 -0.00120 0.00027 0.00008 0.00035 -2.27889 D10 1.33974 -0.00036 0.00039 -0.00027 0.00012 1.33986 D11 -0.41695 -0.00066 0.00035 0.00014 0.00049 -0.41646 D12 -0.39920 -0.00035 0.00103 0.00045 0.00147 -0.39773 D13 0.24377 0.00004 0.00033 0.00022 0.00055 0.24433 D14 2.93371 -0.00006 0.00018 0.00008 0.00026 2.93397 D15 -1.61080 0.00004 0.00025 0.00047 0.00073 -1.61008 D16 3.11387 -0.00054 -0.00015 -0.00004 -0.00019 3.11368 D17 -0.47938 -0.00064 -0.00031 -0.00018 -0.00049 -0.47987 D18 1.25929 -0.00054 -0.00023 0.00021 -0.00002 1.25928 D19 2.26816 0.00057 0.00023 0.00004 0.00027 2.26843 D20 -1.32509 0.00047 0.00008 -0.00010 -0.00003 -1.32512 D21 0.41358 0.00057 0.00015 0.00028 0.00044 0.41402 D22 -3.13756 0.00000 -0.00087 -0.00048 -0.00135 -3.13891 D23 -1.19795 -0.00020 -0.00083 -0.00036 -0.00119 -1.19915 D24 1.20162 0.00033 -0.00066 -0.00060 -0.00126 1.20036 D25 -1.19742 -0.00013 -0.00099 -0.00044 -0.00142 -1.19885 D26 0.74219 -0.00032 -0.00095 -0.00032 -0.00127 0.74092 D27 -3.14142 0.00020 -0.00078 -0.00056 -0.00134 3.14042 D28 1.20096 0.00012 -0.00065 -0.00043 -0.00107 1.19989 D29 3.14057 -0.00008 -0.00061 -0.00031 -0.00092 3.13966 D30 -0.74304 0.00045 -0.00044 -0.00055 -0.00099 -0.74403 D31 0.96185 0.00031 -0.00103 -0.00044 -0.00147 0.96039 D32 -1.15085 0.00011 -0.00115 -0.00057 -0.00172 -1.15257 D33 3.10414 -0.00002 -0.00101 -0.00031 -0.00132 3.10283 D34 0.99144 -0.00022 -0.00113 -0.00044 -0.00157 0.98987 D35 -1.15111 0.00016 -0.00118 -0.00044 -0.00162 -1.15273 D36 3.01937 -0.00003 -0.00130 -0.00057 -0.00187 3.01750 D37 0.85306 -0.00021 0.00112 0.00046 0.00158 0.85464 D38 -0.95811 -0.00036 -0.00066 -0.00062 -0.00128 -0.95938 D39 -3.10201 -0.00020 -0.00097 -0.00031 -0.00127 -3.10328 D40 1.15549 -0.00017 -0.00077 -0.00049 -0.00126 1.15423 D41 -3.10159 -0.00020 -0.00075 -0.00052 -0.00127 -3.10286 D42 1.03769 -0.00003 -0.00106 -0.00020 -0.00126 1.03643 D43 -0.98799 -0.00001 -0.00086 -0.00039 -0.00125 -0.98924 D44 1.15555 -0.00018 -0.00081 -0.00046 -0.00128 1.15427 D45 -0.98835 -0.00001 -0.00112 -0.00015 -0.00127 -0.98963 D46 -3.01403 0.00001 -0.00092 -0.00034 -0.00126 -3.01530 D47 -0.41720 -0.00044 0.00045 0.00017 0.00061 -0.41659 D48 -2.28145 -0.00197 0.00060 0.00047 0.00108 -2.28037 D49 1.33716 -0.00061 0.00105 0.00029 0.00134 1.33850 D50 1.60811 0.00032 0.00007 -0.00029 -0.00021 1.60790 D51 -0.25614 -0.00121 0.00023 0.00002 0.00025 -0.25589 D52 -2.92071 0.00015 0.00068 -0.00017 0.00051 -2.92020 D53 -1.26252 0.00083 0.00083 -0.00023 0.00060 -1.26193 D54 -3.12678 -0.00070 0.00098 0.00008 0.00106 -3.12571 D55 0.49184 0.00066 0.00143 -0.00011 0.00132 0.49316 D56 0.41380 0.00060 0.00021 0.00021 0.00043 0.41423 D57 2.26947 0.00059 0.00028 -0.00015 0.00013 2.26961 D58 -1.32431 0.00041 -0.00004 -0.00019 -0.00023 -1.32454 D59 -1.61298 0.00009 0.00082 0.00069 0.00151 -1.61147 D60 0.24269 0.00008 0.00089 0.00033 0.00122 0.24391 D61 2.93209 -0.00009 0.00056 0.00029 0.00085 2.93294 D62 1.25738 -0.00044 0.00006 0.00063 0.00069 1.25807 D63 3.11305 -0.00045 0.00012 0.00027 0.00039 3.11344 D64 -0.48073 -0.00063 -0.00020 0.00023 0.00003 -0.48071 D65 2.22682 0.00120 0.00038 -0.00010 0.00027 2.22710 D66 -1.37039 -0.00012 -0.00008 0.00009 0.00001 -1.37038 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003402 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-3.223546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304836 0.382920 -0.312842 2 1 0 0.500628 1.440931 -0.320914 3 6 0 0.010138 -0.214938 0.899955 4 1 0 0.208868 0.307252 1.817506 5 1 0 0.011529 -1.285083 0.978558 6 6 0 0.050563 -0.240665 -1.515709 7 1 0 0.267602 0.261413 -2.440180 8 1 0 0.041218 -1.311946 -1.571246 9 6 0 -2.442302 -0.680428 -0.338970 10 1 0 -2.639963 -1.738046 -0.328471 11 6 0 -2.180470 -0.055240 0.867597 12 1 0 -2.405607 -0.555886 1.791034 13 1 0 -2.182222 1.016417 0.921693 14 6 0 -2.153178 -0.084507 -1.548003 15 1 0 -2.344891 -0.607153 -2.466670 16 1 0 -2.141043 0.985222 -1.627576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.383892 2.114948 0.000000 4 H 2.133851 2.437867 1.074280 0.000000 5 H 2.129783 3.059248 1.073029 1.810610 0.000000 6 C 1.378551 2.111364 2.416139 3.381656 2.704386 7 H 2.131131 2.436566 3.383741 4.258338 3.760983 8 H 2.127356 3.058221 2.703928 3.759461 2.550118 9 C 2.945871 3.627854 2.786768 3.557330 2.850048 10 H 3.629130 4.468698 3.294225 4.111484 2.990637 11 C 2.786067 3.292320 2.196660 2.596664 2.515888 12 H 3.557268 4.110207 2.597324 2.753395 2.652243 13 H 2.847957 2.986966 2.514588 2.650039 3.180045 14 C 2.790330 3.297786 3.269471 4.130301 3.537068 15 H 3.555316 4.110461 4.127245 5.070698 4.228700 16 H 2.841412 2.982191 3.529360 4.224964 4.071829 6 7 8 9 10 6 C 0.000000 7 H 1.074167 0.000000 8 H 1.072761 1.811561 0.000000 9 C 2.791502 3.556083 2.843447 0.000000 10 H 3.300093 4.112309 2.985763 1.075982 0.000000 11 C 3.269868 4.127313 3.530321 1.383914 2.115076 12 H 4.131185 5.071213 4.226524 2.133957 2.438181 13 H 3.536455 4.227749 4.071819 2.129834 3.059331 14 C 2.209502 2.603039 2.514462 1.378577 2.111494 15 H 2.603236 2.753221 2.644245 2.131189 2.436777 16 H 2.513653 2.643066 3.168978 2.127358 3.058232 11 12 13 14 15 11 C 0.000000 12 H 1.074277 0.000000 13 H 1.073023 1.810468 0.000000 14 C 2.415931 3.381581 2.704122 0.000000 15 H 3.383634 4.258446 3.760777 1.074180 0.000000 16 H 2.703702 3.759243 2.549793 1.072754 1.811433 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 1.440622 0.000374 0.305337 2 1 0 1.802940 -0.001121 1.318505 3 6 0 1.067878 -1.209282 -0.254084 4 1 0 1.357909 -2.130052 0.217236 5 1 0 0.899053 -1.275539 -1.311675 6 6 0 1.076326 1.206842 -0.253345 7 1 0 1.360365 2.128285 0.220047 8 1 0 0.895203 1.274575 -1.308533 9 6 0 -1.441300 0.002119 -0.305138 10 1 0 -1.805373 0.001159 -1.317654 11 6 0 -1.069245 -1.207965 0.253869 12 1 0 -1.361060 -2.128499 -0.216804 13 1 0 -0.899032 -1.274410 1.311220 14 6 0 -1.074325 1.207960 0.253209 15 1 0 -1.357516 2.129944 -0.219666 16 1 0 -0.892226 1.275372 1.308242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613494 3.6576226 2.3275869 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 227.6509298349 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: "D:\Transition states\Tut part 2\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000025 0.000321 Ang= -0.04 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) = -231.615075005 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000059414 -0.000000280 0.000084003 2 1 -0.000000866 -0.000006780 -0.000009070 3 6 -0.013310486 0.001021868 -0.000263011 4 1 0.000006325 -0.000007746 0.000003607 5 1 -0.000056836 0.000002684 0.000010242 6 6 -0.009571311 0.000630796 -0.000125450 7 1 0.000006786 -0.000004649 -0.000007145 8 1 0.000024959 0.000001603 -0.000000160 9 6 0.000044213 0.000031825 0.000075442 10 1 0.000030967 -0.000005146 -0.000005888 11 6 0.013296715 -0.001009249 0.000165777 12 1 0.000008631 -0.000015259 0.000002423 13 1 0.000009294 -0.000002623 -0.000002811 14 6 0.009496739 -0.000633604 0.000066053 15 1 -0.000010977 -0.000003176 0.000000111 16 1 -0.000033566 -0.000000264 0.000005876 ------------------------------------------------------------------- Cartesian Forces: Max 0.013310486 RMS 0.003350295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007763676 RMS 0.001148916 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 5 6 7 8 9 10 11 DE= -5.44D-07 DEPred=-3.22D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 8.82D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00375 0.01131 0.01833 0.02592 0.03240 Eigenvalues --- 0.03440 0.03547 0.03777 0.03914 0.04417 Eigenvalues --- 0.04870 0.05292 0.05407 0.05583 0.06177 Eigenvalues --- 0.06610 0.07016 0.07814 0.07974 0.08037 Eigenvalues --- 0.08945 0.09053 0.09802 0.10673 0.13408 Eigenvalues --- 0.17252 0.32104 0.33958 0.36525 0.36583 Eigenvalues --- 0.36717 0.36731 0.36733 0.36879 0.36951 Eigenvalues --- 0.37435 0.40160 0.40749 0.44359 0.61375 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.20632293D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06537 -1.25298 0.13798 0.07522 -0.02559 Iteration 1 RMS(Cart)= 0.00049708 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 -0.00002 0.00000 -0.00002 2.03333 R2 2.61518 0.00009 -0.00011 -0.00007 -0.00018 2.61500 R3 2.60508 0.00025 0.00019 -0.00001 0.00018 2.60526 R4 5.56689 -0.00418 -0.00006 -0.00007 -0.00012 5.56677 R5 2.03009 0.00054 0.00001 -0.00001 0.00000 2.03009 R6 2.02773 0.00000 -0.00001 0.00000 -0.00001 2.02772 R7 4.15109 -0.00661 0.00000 0.00000 0.00000 4.15109 R8 4.90823 -0.00248 -0.00010 -0.00031 -0.00041 4.90782 R9 5.20316 -0.00141 0.00051 -0.00040 0.00011 5.20328 R10 2.02988 0.00001 0.00001 0.00001 0.00002 2.02990 R11 2.02722 0.00000 0.00004 -0.00003 0.00001 2.02723 R12 4.17535 -0.00776 0.00000 0.00000 0.00000 4.17535 R13 2.03331 0.00000 0.00002 -0.00001 0.00001 2.03332 R14 2.61522 0.00059 -0.00006 -0.00010 -0.00017 2.61505 R15 2.60513 0.00046 0.00009 0.00006 0.00015 2.60528 R16 2.03009 0.00125 0.00003 0.00000 0.00003 2.03012 R17 2.02772 0.00000 -0.00001 0.00000 -0.00001 2.02771 R18 2.02991 0.00000 -0.00001 0.00002 0.00001 2.02992 R19 2.02721 0.00000 0.00006 -0.00004 0.00002 2.02723 A1 2.06021 0.00031 0.00009 0.00003 0.00011 2.06033 A2 2.06213 0.00025 -0.00003 -0.00003 -0.00006 2.06207 A3 2.12298 0.00072 0.00000 0.00004 0.00004 2.12302 A4 2.12938 -0.00071 -0.00017 0.00000 -0.00017 2.12921 A5 1.21669 -0.00073 0.00001 -0.00004 -0.00003 1.21666 A6 1.22066 -0.00060 -0.00041 -0.00001 -0.00041 1.22025 A7 2.09338 -0.00058 0.00009 0.00000 0.00010 2.09348 A8 2.08837 0.00004 0.00008 0.00005 0.00013 2.08850 A9 1.73964 0.00065 0.00031 0.00006 0.00037 1.74002 A10 2.15968 0.00101 0.00031 0.00011 0.00042 2.16010 A11 2.00642 0.00017 -0.00008 0.00002 -0.00006 2.00636 A12 1.73323 0.00028 0.00004 0.00000 0.00004 1.73327 A13 1.64574 -0.00009 -0.00059 -0.00024 -0.00082 1.64492 A14 1.41533 -0.00052 -0.00092 -0.00022 -0.00114 1.41419 A15 2.09701 -0.00022 0.00008 -0.00008 0.00000 2.09700 A16 2.09267 0.00015 -0.00014 0.00001 -0.00013 2.09254 A17 1.73630 0.00038 0.00015 0.00003 0.00018 1.73648 A18 2.00862 0.00003 -0.00015 0.00002 -0.00013 2.00849 A19 1.72735 -0.00014 -0.00021 0.00015 -0.00007 1.72728 A20 1.63197 -0.00015 0.00055 -0.00006 0.00049 1.63246 A21 2.12472 0.00079 -0.00055 -0.00024 -0.00079 2.12392 A22 1.21618 -0.00030 0.00024 0.00006 0.00030 1.21648 A23 1.21980 -0.00085 0.00018 0.00004 0.00022 1.22002 A24 2.06042 0.00008 -0.00008 0.00001 -0.00008 2.06034 A25 2.06233 0.00019 -0.00007 -0.00011 -0.00018 2.06215 A26 2.12900 -0.00040 0.00014 0.00006 0.00020 2.12920 A27 1.74028 -0.00009 0.00000 -0.00005 -0.00005 1.74023 A28 1.64436 -0.00017 0.00027 -0.00014 0.00013 1.64449 A29 2.09353 -0.00127 -0.00028 0.00018 -0.00011 2.09342 A30 2.08843 0.00025 0.00004 0.00003 0.00007 2.08850 A31 2.00618 0.00040 0.00016 -0.00004 0.00012 2.00631 A32 1.22725 -0.00200 -0.00020 0.00018 -0.00002 1.22723 A33 1.73738 0.00062 -0.00056 -0.00005 -0.00061 1.73676 A34 1.72756 -0.00027 0.00009 -0.00003 0.00007 1.72762 A35 1.63111 -0.00021 0.00089 0.00003 0.00092 1.63203 A36 2.09704 -0.00026 0.00001 -0.00005 -0.00004 2.09701 A37 2.09264 0.00013 -0.00012 0.00001 -0.00011 2.09253 A38 2.00839 0.00006 -0.00005 0.00006 0.00001 2.00840 D1 -0.25615 -0.00073 -0.00006 -0.00001 -0.00007 -0.25622 D2 -2.92059 0.00012 -0.00026 -0.00019 -0.00045 -2.92104 D3 1.60628 -0.00018 0.00022 0.00004 0.00026 1.60654 D4 1.62501 0.00011 0.00073 0.00001 0.00074 1.62575 D5 -3.12579 -0.00016 0.00041 0.00002 0.00042 -3.12536 D6 0.49296 0.00069 0.00020 -0.00016 0.00004 0.49300 D7 -1.26336 0.00039 0.00068 0.00007 0.00075 -1.26261 D8 -1.24462 0.00069 0.00120 0.00003 0.00123 -1.24340 D9 -2.27889 -0.00120 -0.00005 -0.00003 -0.00008 -2.27897 D10 1.33986 -0.00036 -0.00025 -0.00022 -0.00047 1.33939 D11 -0.41646 -0.00065 0.00023 0.00001 0.00024 -0.41622 D12 -0.39773 -0.00036 0.00074 -0.00002 0.00072 -0.39701 D13 0.24433 0.00004 0.00040 0.00013 0.00053 0.24486 D14 2.93397 -0.00006 -0.00018 0.00001 -0.00016 2.93380 D15 -1.61008 0.00004 0.00053 -0.00003 0.00050 -1.60958 D16 3.11368 -0.00053 -0.00005 0.00012 0.00007 3.11375 D17 -0.47987 -0.00063 -0.00063 0.00000 -0.00063 -0.48049 D18 1.25928 -0.00053 0.00008 -0.00005 0.00003 1.25931 D19 2.26843 0.00057 0.00023 0.00018 0.00042 2.26884 D20 -1.32512 0.00047 -0.00034 0.00006 -0.00028 -1.32540 D21 0.41402 0.00057 0.00037 0.00001 0.00038 0.41440 D22 -3.13891 -0.00001 -0.00080 -0.00010 -0.00091 -3.13982 D23 -1.19915 -0.00019 -0.00069 -0.00003 -0.00071 -1.19986 D24 1.20036 0.00033 -0.00089 -0.00003 -0.00093 1.19943 D25 -1.19885 -0.00013 -0.00069 -0.00010 -0.00079 -1.19964 D26 0.74092 -0.00031 -0.00058 -0.00002 -0.00060 0.74032 D27 3.14042 0.00021 -0.00078 -0.00003 -0.00081 3.13961 D28 1.19989 0.00012 -0.00055 -0.00006 -0.00062 1.19927 D29 3.13966 -0.00007 -0.00044 0.00002 -0.00042 3.13923 D30 -0.74403 0.00045 -0.00065 0.00001 -0.00064 -0.74466 D31 0.96039 0.00031 -0.00071 -0.00004 -0.00075 0.95964 D32 -1.15257 0.00011 -0.00082 -0.00002 -0.00084 -1.15341 D33 3.10283 -0.00002 -0.00051 -0.00001 -0.00052 3.10231 D34 0.98987 -0.00022 -0.00062 0.00000 -0.00062 0.98926 D35 -1.15273 0.00017 -0.00071 -0.00004 -0.00076 -1.15348 D36 3.01750 -0.00002 -0.00083 -0.00003 -0.00085 3.01665 D37 0.85464 -0.00023 0.00066 -0.00003 0.00062 0.85526 D38 -0.95938 -0.00036 -0.00078 0.00002 -0.00075 -0.96014 D39 -3.10328 -0.00019 -0.00065 0.00010 -0.00055 -3.10383 D40 1.15423 -0.00017 -0.00079 0.00003 -0.00076 1.15347 D41 -3.10286 -0.00020 -0.00084 0.00005 -0.00078 -3.10364 D42 1.03643 -0.00003 -0.00071 0.00013 -0.00058 1.03584 D43 -0.98924 0.00000 -0.00085 0.00006 -0.00079 -0.99004 D44 1.15427 -0.00018 -0.00077 0.00003 -0.00074 1.15353 D45 -0.98963 -0.00001 -0.00064 0.00010 -0.00054 -0.99017 D46 -3.01530 0.00002 -0.00078 0.00003 -0.00075 -3.01605 D47 -0.41659 -0.00044 0.00030 0.00003 0.00033 -0.41626 D48 -2.28037 -0.00198 0.00048 0.00022 0.00071 -2.27967 D49 1.33850 -0.00063 0.00062 -0.00015 0.00047 1.33897 D50 1.60790 0.00033 -0.00023 -0.00022 -0.00044 1.60746 D51 -0.25589 -0.00121 -0.00004 -0.00003 -0.00007 -0.25595 D52 -2.92020 0.00014 0.00010 -0.00040 -0.00030 -2.92050 D53 -1.26193 0.00083 -0.00013 -0.00003 -0.00016 -1.26209 D54 -3.12571 -0.00071 0.00006 0.00016 0.00022 -3.12550 D55 0.49316 0.00065 0.00020 -0.00021 -0.00002 0.49314 D56 0.41423 0.00059 0.00024 -0.00001 0.00022 0.41445 D57 2.26961 0.00059 -0.00001 -0.00010 -0.00011 2.26950 D58 -1.32454 0.00043 -0.00045 -0.00001 -0.00046 -1.32501 D59 -1.61147 0.00007 0.00078 0.00023 0.00101 -1.61046 D60 0.24391 0.00007 0.00053 0.00015 0.00068 0.24458 D61 2.93294 -0.00009 0.00010 0.00023 0.00033 2.93327 D62 1.25807 -0.00045 0.00069 0.00006 0.00075 1.25882 D63 3.11344 -0.00045 0.00044 -0.00002 0.00041 3.11386 D64 -0.48071 -0.00062 0.00000 0.00006 0.00006 -0.48064 D65 2.22710 0.00121 0.00003 -0.00014 -0.00011 2.22699 D66 -1.37038 -0.00010 -0.00013 0.00023 0.00010 -1.37028 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001982 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-1.086171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305122 0.382846 -0.312899 2 1 0 0.501031 1.440819 -0.321422 3 6 0 0.010157 -0.214522 0.899968 4 1 0 0.208782 0.307863 1.817431 5 1 0 0.010988 -1.284634 0.978978 6 6 0 0.050390 -0.241125 -1.515579 7 1 0 0.267671 0.260452 -2.440277 8 1 0 0.041076 -1.312434 -1.570673 9 6 0 -2.442026 -0.680294 -0.339113 10 1 0 -2.638914 -1.738064 -0.328978 11 6 0 -2.180502 -0.055495 0.867619 12 1 0 -2.405254 -0.556791 1.790815 13 1 0 -2.182730 1.016132 0.922206 14 6 0 -2.153273 -0.083945 -1.548114 15 1 0 -2.345188 -0.606372 -2.466870 16 1 0 -2.141624 0.985827 -1.627330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.383799 2.114925 0.000000 4 H 2.133825 2.437969 1.074279 0.000000 5 H 2.129777 3.059294 1.073025 1.810572 0.000000 6 C 1.378647 2.111403 2.416029 3.381631 2.704307 7 H 2.131225 2.436652 3.383660 4.258379 3.760915 8 H 2.127367 3.058201 2.703782 3.759353 2.549980 9 C 2.945807 3.627812 2.786659 3.557235 2.849539 10 H 3.628480 4.468177 3.293792 4.111236 2.989704 11 C 2.786412 3.292930 2.196662 2.596700 2.515116 12 H 3.557340 4.110776 2.597107 2.753456 2.650859 13 H 2.848850 2.988234 2.514708 2.649982 3.179488 14 C 2.790584 3.297728 3.269646 4.130340 3.537213 15 H 3.555600 4.110341 4.127566 5.070880 4.229122 16 H 2.842162 2.982623 3.529622 4.224976 4.072047 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.072765 1.811498 0.000000 9 C 2.790893 3.555608 2.842910 0.000000 10 H 3.298667 4.110946 2.984177 1.075986 0.000000 11 C 3.269705 4.127414 3.529953 1.383825 2.114953 12 H 4.130626 5.070951 4.225532 2.133822 2.437934 13 H 3.536993 4.228689 4.072098 2.129793 3.059274 14 C 2.209501 2.602985 2.514928 1.378656 2.111457 15 H 2.603297 2.753020 2.644985 2.131242 2.436716 16 H 2.514523 2.644193 3.170078 2.127369 3.058201 11 12 13 14 15 11 C 0.000000 12 H 1.074292 0.000000 13 H 1.073018 1.810548 0.000000 14 C 2.416054 3.381645 2.704352 0.000000 15 H 3.383697 4.258397 3.760951 1.074185 0.000000 16 H 2.703817 3.759372 2.550047 1.072764 1.811453 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 1.440824 0.001185 0.305341 2 1 0 1.803140 0.000346 1.318498 3 6 0 1.068594 -1.208755 -0.253578 4 1 0 1.358988 -2.129280 0.217993 5 1 0 0.899372 -1.275529 -1.311069 6 6 0 1.075437 1.207264 -0.253706 7 1 0 1.359095 2.129098 0.219176 8 1 0 0.894421 1.274446 -1.308952 9 6 0 -1.441013 0.001484 -0.305230 10 1 0 -1.804243 0.000695 -1.318052 11 6 0 -1.068741 -1.208562 0.253494 12 1 0 -1.359747 -2.129001 -0.217898 13 1 0 -0.899073 -1.275401 1.310903 14 6 0 -1.075031 1.207483 0.253622 15 1 0 -1.358824 2.129396 -0.219045 16 1 0 -0.893548 1.274639 1.308788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612647 3.6577092 2.3276295 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 227.6513473094 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: "D:\Transition states\Tut part 2\c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000032 -0.000263 Ang= 0.03 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) = -231.615075215 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 -0.000016381 0.000001356 0.000024622 2 1 0.000013968 -0.000002545 -0.000000535 3 6 -0.013267779 0.000982086 -0.000210131 4 1 0.000006132 -0.000003289 0.000002695 5 1 -0.000021425 0.000002315 0.000001091 6 6 -0.009572034 0.000680272 -0.000150225 7 1 0.000009719 -0.000000117 0.000001191 8 1 -0.000004814 0.000000508 -0.000001386 9 6 0.000021516 0.000009376 0.000036263 10 1 0.000009485 -0.000004539 -0.000004619 11 6 0.013245256 -0.000989972 0.000169090 12 1 0.000011022 0.000003829 -0.000001189 13 1 0.000013800 0.000001165 0.000000466 14 6 0.009553053 -0.000675249 0.000125460 15 1 -0.000000056 -0.000004783 0.000005670 16 1 -0.000001461 -0.000000412 0.000001539 ------------------------------------------------------------------- Cartesian Forces: Max 0.013267779 RMS 0.003345812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007822311 RMS 0.001150133 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 5 6 7 8 9 10 11 12 DE= -2.10D-07 DEPred=-1.09D-07 R= 1.93D+00 Trust test= 1.93D+00 RLast= 5.22D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00388 0.01084 0.01804 0.02422 0.03216 Eigenvalues --- 0.03395 0.03522 0.03772 0.03825 0.04242 Eigenvalues --- 0.04477 0.05180 0.05299 0.05622 0.06215 Eigenvalues --- 0.06608 0.07013 0.07830 0.07933 0.08020 Eigenvalues --- 0.08878 0.08993 0.09812 0.10912 0.13130 Eigenvalues --- 0.15303 0.32150 0.33898 0.36512 0.36599 Eigenvalues --- 0.36725 0.36732 0.36734 0.36878 0.36950 Eigenvalues --- 0.37479 0.39206 0.40269 0.44406 0.61719 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.15403095D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45066 -0.73211 0.31375 -0.02948 -0.00281 Iteration 1 RMS(Cart)= 0.00010782 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 -0.00001 0.00001 0.00000 2.03333 R2 2.61500 0.00012 -0.00005 -0.00002 -0.00007 2.61493 R3 2.60526 0.00023 0.00001 0.00006 0.00007 2.60534 R4 5.56677 -0.00418 -0.00016 0.00006 -0.00010 5.56667 R5 2.03009 0.00054 0.00000 0.00001 0.00000 2.03010 R6 2.02772 0.00000 0.00000 -0.00001 -0.00001 2.02771 R7 4.15109 -0.00659 0.00000 0.00000 0.00000 4.15109 R8 4.90782 -0.00247 -0.00006 -0.00014 -0.00020 4.90762 R9 5.20328 -0.00140 0.00008 -0.00018 -0.00009 5.20318 R10 2.02990 0.00000 0.00001 0.00000 0.00001 2.02991 R11 2.02723 0.00000 -0.00001 0.00001 0.00000 2.02723 R12 4.17535 -0.00782 0.00000 0.00000 0.00000 4.17535 R13 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R14 2.61505 0.00061 -0.00007 -0.00004 -0.00011 2.61494 R15 2.60528 0.00043 0.00003 0.00001 0.00005 2.60533 R16 2.03012 0.00124 0.00001 -0.00001 -0.00001 2.03011 R17 2.02771 0.00000 0.00000 0.00001 0.00000 2.02771 R18 2.02992 0.00000 0.00001 -0.00002 -0.00001 2.02991 R19 2.02723 0.00000 -0.00001 0.00002 0.00000 2.02723 A1 2.06033 0.00030 0.00005 -0.00002 0.00002 2.06035 A2 2.06207 0.00024 -0.00001 0.00000 -0.00001 2.06206 A3 2.12302 0.00071 0.00006 0.00010 0.00016 2.12318 A4 2.12921 -0.00069 -0.00004 0.00003 -0.00001 2.12920 A5 1.21666 -0.00071 0.00001 -0.00005 -0.00004 1.21662 A6 1.22025 -0.00059 -0.00008 0.00001 -0.00007 1.22018 A7 2.09348 -0.00058 0.00002 0.00002 0.00004 2.09352 A8 2.08850 0.00003 0.00003 0.00000 0.00003 2.08853 A9 1.74002 0.00063 0.00003 0.00003 0.00006 1.74007 A10 2.16010 0.00099 0.00004 0.00005 0.00008 2.16018 A11 2.00636 0.00017 0.00000 -0.00001 0.00000 2.00635 A12 1.73327 0.00028 0.00007 0.00002 0.00009 1.73336 A13 1.64492 -0.00007 -0.00020 -0.00010 -0.00030 1.64462 A14 1.41419 -0.00049 -0.00022 -0.00008 -0.00029 1.41390 A15 2.09700 -0.00023 -0.00001 -0.00002 -0.00003 2.09697 A16 2.09254 0.00016 -0.00002 0.00001 -0.00002 2.09252 A17 1.73648 0.00037 0.00006 0.00001 0.00008 1.73656 A18 2.00849 0.00003 -0.00002 -0.00001 -0.00003 2.00846 A19 1.72728 -0.00013 0.00000 0.00012 0.00012 1.72740 A20 1.63246 -0.00016 0.00007 -0.00009 -0.00001 1.63245 A21 2.12392 0.00081 -0.00015 -0.00007 -0.00023 2.12369 A22 1.21648 -0.00030 0.00007 0.00000 0.00007 1.21655 A23 1.22002 -0.00089 0.00011 0.00000 0.00011 1.22013 A24 2.06034 0.00009 -0.00001 0.00003 0.00002 2.06036 A25 2.06215 0.00021 -0.00006 -0.00001 -0.00007 2.06208 A26 2.12920 -0.00043 0.00008 -0.00003 0.00004 2.12924 A27 1.74023 -0.00009 -0.00004 -0.00002 -0.00006 1.74017 A28 1.64449 -0.00017 -0.00005 -0.00003 -0.00008 1.64440 A29 2.09342 -0.00126 0.00004 0.00001 0.00005 2.09347 A30 2.08850 0.00025 0.00001 0.00003 0.00005 2.08855 A31 2.00631 0.00040 0.00001 0.00001 0.00002 2.00633 A32 1.22723 -0.00199 0.00002 0.00009 0.00012 1.22735 A33 1.73676 0.00067 -0.00018 0.00004 -0.00014 1.73662 A34 1.72762 -0.00029 0.00002 -0.00001 0.00001 1.72764 A35 1.63203 -0.00024 0.00019 0.00000 0.00019 1.63222 A36 2.09701 -0.00026 -0.00003 -0.00004 -0.00007 2.09694 A37 2.09253 0.00013 -0.00002 0.00002 0.00000 2.09253 A38 2.00840 0.00006 0.00004 0.00001 0.00005 2.00845 D1 -0.25622 -0.00072 -0.00002 0.00003 0.00001 -0.25621 D2 -2.92104 0.00013 -0.00013 -0.00001 -0.00015 -2.92119 D3 1.60654 -0.00018 0.00009 0.00008 0.00017 1.60670 D4 1.62575 0.00011 0.00012 0.00006 0.00018 1.62593 D5 -3.12536 -0.00015 -0.00001 0.00000 0.00000 -3.12537 D6 0.49300 0.00070 -0.00012 -0.00004 -0.00016 0.49284 D7 -1.26261 0.00039 0.00010 0.00005 0.00015 -1.26246 D8 -1.24340 0.00068 0.00014 0.00003 0.00016 -1.24323 D9 -2.27897 -0.00120 -0.00009 -0.00007 -0.00015 -2.27912 D10 1.33939 -0.00035 -0.00019 -0.00011 -0.00031 1.33908 D11 -0.41622 -0.00066 0.00002 -0.00002 0.00001 -0.41621 D12 -0.39701 -0.00037 0.00006 -0.00004 0.00002 -0.39699 D13 0.24486 0.00003 0.00007 -0.00001 0.00007 0.24493 D14 2.93380 -0.00005 -0.00008 -0.00006 -0.00014 2.93366 D15 -1.60958 0.00003 0.00004 -0.00015 -0.00012 -1.60970 D16 3.11375 -0.00052 0.00007 0.00002 0.00009 3.11384 D17 -0.48049 -0.00061 -0.00009 -0.00004 -0.00012 -0.48062 D18 1.25931 -0.00053 0.00003 -0.00013 -0.00009 1.25921 D19 2.26884 0.00057 0.00011 0.00011 0.00022 2.26906 D20 -1.32540 0.00049 -0.00004 0.00006 0.00001 -1.32539 D21 0.41440 0.00056 0.00007 -0.00003 0.00004 0.41444 D22 -3.13982 -0.00001 -0.00016 0.00007 -0.00008 -3.13990 D23 -1.19986 -0.00018 -0.00011 0.00012 0.00001 -1.19985 D24 1.19943 0.00033 -0.00016 0.00007 -0.00009 1.19934 D25 -1.19964 -0.00013 -0.00011 0.00001 -0.00010 -1.19974 D26 0.74032 -0.00030 -0.00005 0.00005 0.00000 0.74031 D27 3.13961 0.00021 -0.00011 0.00000 -0.00011 3.13950 D28 1.19927 0.00012 -0.00009 0.00008 -0.00001 1.19926 D29 3.13923 -0.00005 -0.00004 0.00013 0.00009 3.13932 D30 -0.74466 0.00046 -0.00010 0.00008 -0.00002 -0.74468 D31 0.95964 0.00031 -0.00009 0.00007 -0.00002 0.95962 D32 -1.15341 0.00012 -0.00008 0.00005 -0.00004 -1.15345 D33 3.10231 -0.00002 -0.00004 0.00011 0.00007 3.10238 D34 0.98926 -0.00022 -0.00003 0.00008 0.00005 0.98930 D35 -1.15348 0.00018 -0.00007 0.00008 0.00001 -1.15347 D36 3.01665 -0.00002 -0.00007 0.00006 -0.00001 3.01664 D37 0.85526 -0.00024 0.00001 -0.00005 -0.00004 0.85522 D38 -0.96014 -0.00036 -0.00009 0.00008 -0.00001 -0.96014 D39 -3.10383 -0.00019 -0.00001 0.00012 0.00010 -3.10373 D40 1.15347 -0.00016 -0.00009 0.00011 0.00001 1.15348 D41 -3.10364 -0.00019 -0.00010 0.00006 -0.00003 -3.10368 D42 1.03584 -0.00003 -0.00002 0.00010 0.00008 1.03592 D43 -0.99004 0.00000 -0.00010 0.00009 -0.00001 -0.99005 D44 1.15353 -0.00018 -0.00009 0.00007 -0.00001 1.15352 D45 -0.99017 -0.00001 -0.00001 0.00011 0.00010 -0.99007 D46 -3.01605 0.00002 -0.00009 0.00010 0.00001 -3.01604 D47 -0.41626 -0.00045 0.00004 -0.00001 0.00003 -0.41623 D48 -2.27967 -0.00199 0.00009 0.00009 0.00019 -2.27948 D49 1.33897 -0.00064 -0.00005 -0.00005 -0.00010 1.33887 D50 1.60746 0.00034 -0.00011 -0.00010 -0.00021 1.60724 D51 -0.25595 -0.00120 -0.00005 0.00000 -0.00005 -0.25600 D52 -2.92050 0.00015 -0.00019 -0.00014 -0.00033 -2.92084 D53 -1.26209 0.00085 -0.00013 -0.00005 -0.00018 -1.26227 D54 -3.12550 -0.00069 -0.00007 0.00006 -0.00002 -3.12551 D55 0.49314 0.00066 -0.00022 -0.00008 -0.00030 0.49284 D56 0.41445 0.00060 0.00002 -0.00002 0.00000 0.41445 D57 2.26950 0.00059 -0.00008 -0.00002 -0.00010 2.26939 D58 -1.32501 0.00044 -0.00009 -0.00005 -0.00014 -1.32515 D59 -1.61046 0.00007 0.00014 0.00006 0.00020 -1.61025 D60 0.24458 0.00007 0.00004 0.00007 0.00010 0.24469 D61 2.93327 -0.00008 0.00003 0.00003 0.00007 2.93333 D62 1.25882 -0.00046 0.00017 0.00001 0.00018 1.25900 D63 3.11386 -0.00046 0.00007 0.00002 0.00008 3.11394 D64 -0.48064 -0.00061 0.00007 -0.00002 0.00005 -0.48060 D65 2.22699 0.00120 -0.00007 -0.00009 -0.00016 2.22683 D66 -1.37028 -0.00010 0.00007 0.00005 0.00012 -1.37016 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000647 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.703156D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3838 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3786 -DE/DX = 0.0002 ! ! R4 R(1,9) 2.9458 -DE/DX = -0.0042 ! ! R5 R(3,4) 1.0743 -DE/DX = 0.0005 ! ! R6 R(3,5) 1.073 -DE/DX = 0.0 ! ! R7 R(3,11) 2.1967 -DE/DX = -0.0066 ! ! R8 R(3,12) 2.5971 -DE/DX = -0.0025 ! ! R9 R(4,12) 2.7535 -DE/DX = -0.0014 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0728 -DE/DX = 0.0 ! ! R12 R(6,14) 2.2095 -DE/DX = -0.0078 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3838 -DE/DX = 0.0006 ! ! R15 R(9,14) 1.3787 -DE/DX = 0.0004 ! ! R16 R(11,12) 1.0743 -DE/DX = 0.0012 ! ! R17 R(11,13) 1.073 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0728 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0479 -DE/DX = 0.0003 ! ! A2 A(2,1,6) 118.1479 -DE/DX = 0.0002 ! ! A3 A(2,1,9) 121.6399 -DE/DX = 0.0007 ! ! A4 A(3,1,6) 121.9947 -DE/DX = -0.0007 ! ! A5 A(3,1,9) 69.7097 -DE/DX = -0.0007 ! ! A6 A(6,1,9) 69.915 -DE/DX = -0.0006 ! ! A7 A(1,3,4) 119.9477 -DE/DX = -0.0006 ! ! A8 A(1,3,5) 119.6623 -DE/DX = 0.0 ! ! A9 A(1,3,11) 99.6956 -DE/DX = 0.0006 ! ! A10 A(1,3,12) 123.7644 -DE/DX = 0.001 ! ! A11 A(4,3,5) 114.9557 -DE/DX = 0.0002 ! ! A12 A(4,3,11) 99.3091 -DE/DX = 0.0003 ! ! A13 A(5,3,11) 94.2469 -DE/DX = -0.0001 ! ! A14 A(5,3,12) 81.0271 -DE/DX = -0.0005 ! ! A15 A(1,6,7) 120.1494 -DE/DX = -0.0002 ! ! A16 A(1,6,8) 119.8935 -DE/DX = 0.0002 ! ! A17 A(1,6,14) 99.4932 -DE/DX = 0.0004 ! ! A18 A(7,6,8) 115.078 -DE/DX = 0.0 ! ! A19 A(7,6,14) 98.966 -DE/DX = -0.0001 ! ! A20 A(8,6,14) 93.5331 -DE/DX = -0.0002 ! ! A21 A(1,9,10) 121.6918 -DE/DX = 0.0008 ! ! A22 A(1,9,11) 69.6992 -DE/DX = -0.0003 ! ! A23 A(1,9,14) 69.902 -DE/DX = -0.0009 ! ! A24 A(10,9,11) 118.0489 -DE/DX = 0.0001 ! ! A25 A(10,9,14) 118.1525 -DE/DX = 0.0002 ! ! A26 A(11,9,14) 121.9942 -DE/DX = -0.0004 ! ! A27 A(3,11,9) 99.7079 -DE/DX = -0.0001 ! ! A28 A(3,11,13) 94.2221 -DE/DX = -0.0002 ! ! A29 A(9,11,12) 119.9442 -DE/DX = -0.0013 ! ! A30 A(9,11,13) 119.6622 -DE/DX = 0.0002 ! ! A31 A(12,11,13) 114.9529 -DE/DX = 0.0004 ! ! A32 A(4,12,11) 70.3154 -DE/DX = -0.002 ! ! A33 A(6,14,9) 99.5093 -DE/DX = 0.0007 ! ! A34 A(6,14,15) 98.9856 -DE/DX = -0.0003 ! ! A35 A(6,14,16) 93.5086 -DE/DX = -0.0002 ! ! A36 A(9,14,15) 120.1496 -DE/DX = -0.0003 ! ! A37 A(9,14,16) 119.893 -DE/DX = 0.0001 ! ! A38 A(15,14,16) 115.073 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -14.6801 -DE/DX = -0.0007 ! ! D2 D(2,1,3,5) -167.3632 -DE/DX = 0.0001 ! ! D3 D(2,1,3,11) 92.0478 -DE/DX = -0.0002 ! ! D4 D(2,1,3,12) 93.1487 -DE/DX = 0.0001 ! ! D5 D(6,1,3,4) -179.0702 -DE/DX = -0.0002 ! ! D6 D(6,1,3,5) 28.2467 -DE/DX = 0.0007 ! ! D7 D(6,1,3,11) -72.3423 -DE/DX = 0.0004 ! ! D8 D(6,1,3,12) -71.2414 -DE/DX = 0.0007 ! ! D9 D(9,1,3,4) -130.5756 -DE/DX = -0.0012 ! ! D10 D(9,1,3,5) 76.7413 -DE/DX = -0.0003 ! ! D11 D(9,1,3,11) -23.8477 -DE/DX = -0.0007 ! ! D12 D(9,1,3,12) -22.7467 -DE/DX = -0.0004 ! ! D13 D(2,1,6,7) 14.0295 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) 168.0945 -DE/DX = 0.0 ! ! D15 D(2,1,6,14) -92.2223 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 178.4047 -DE/DX = -0.0005 ! ! D17 D(3,1,6,8) -27.5303 -DE/DX = -0.0006 ! ! D18 D(3,1,6,14) 72.1529 -DE/DX = -0.0005 ! ! D19 D(9,1,6,7) 129.9952 -DE/DX = 0.0006 ! ! D20 D(9,1,6,8) -75.9398 -DE/DX = 0.0005 ! ! D21 D(9,1,6,14) 23.7434 -DE/DX = 0.0006 ! ! D22 D(2,1,9,10) -179.8982 -DE/DX = 0.0 ! ! D23 D(2,1,9,11) -68.7468 -DE/DX = -0.0002 ! ! D24 D(2,1,9,14) 68.7224 -DE/DX = 0.0003 ! ! D25 D(3,1,9,10) -68.7344 -DE/DX = -0.0001 ! ! D26 D(3,1,9,11) 42.4169 -DE/DX = -0.0003 ! ! D27 D(3,1,9,14) 179.8862 -DE/DX = 0.0002 ! ! D28 D(6,1,9,10) 68.7133 -DE/DX = 0.0001 ! ! D29 D(6,1,9,11) 179.8647 -DE/DX = -0.0001 ! ! D30 D(6,1,9,14) -42.6661 -DE/DX = 0.0005 ! ! D31 D(1,3,11,9) 54.9833 -DE/DX = 0.0003 ! ! D32 D(1,3,11,13) -66.0857 -DE/DX = 0.0001 ! ! D33 D(4,3,11,9) 177.7492 -DE/DX = 0.0 ! ! D34 D(4,3,11,13) 56.6802 -DE/DX = -0.0002 ! ! D35 D(5,3,11,9) -66.0896 -DE/DX = 0.0002 ! ! D36 D(5,3,11,13) 172.8414 -DE/DX = 0.0 ! ! D37 D(11,4,12,3) 49.0029 -DE/DX = -0.0002 ! ! D38 D(1,6,14,9) -55.0117 -DE/DX = -0.0004 ! ! D39 D(1,6,14,15) -177.8365 -DE/DX = -0.0002 ! ! D40 D(1,6,14,16) 66.089 -DE/DX = -0.0002 ! ! D41 D(7,6,14,9) -177.8257 -DE/DX = -0.0002 ! ! D42 D(7,6,14,15) 59.3495 -DE/DX = 0.0 ! ! D43 D(7,6,14,16) -56.725 -DE/DX = 0.0 ! ! D44 D(8,6,14,9) 66.0925 -DE/DX = -0.0002 ! ! D45 D(8,6,14,15) -56.7323 -DE/DX = 0.0 ! ! D46 D(8,6,14,16) -172.8068 -DE/DX = 0.0 ! ! D47 D(1,9,11,3) -23.8498 -DE/DX = -0.0005 ! ! D48 D(1,9,11,12) -130.6154 -DE/DX = -0.002 ! ! D49 D(1,9,11,13) 76.7173 -DE/DX = -0.0006 ! ! D50 D(10,9,11,3) 92.1004 -DE/DX = 0.0003 ! ! D51 D(10,9,11,12) -14.6651 -DE/DX = -0.0012 ! ! D52 D(10,9,11,13) -167.3325 -DE/DX = 0.0001 ! ! D53 D(14,9,11,3) -72.3123 -DE/DX = 0.0008 ! ! D54 D(14,9,11,12) -179.0779 -DE/DX = -0.0007 ! ! D55 D(14,9,11,13) 28.2548 -DE/DX = 0.0007 ! ! D56 D(1,9,14,6) 23.7465 -DE/DX = 0.0006 ! ! D57 D(1,9,14,15) 130.0325 -DE/DX = 0.0006 ! ! D58 D(1,9,14,16) -75.9173 -DE/DX = 0.0004 ! ! D59 D(10,9,14,6) -92.2724 -DE/DX = 0.0001 ! ! D60 D(10,9,14,15) 14.0136 -DE/DX = 0.0001 ! ! D61 D(10,9,14,16) 168.0638 -DE/DX = -0.0001 ! ! D62 D(11,9,14,6) 72.1249 -DE/DX = -0.0005 ! ! D63 D(11,9,14,15) 178.4109 -DE/DX = -0.0005 ! ! D64 D(11,9,14,16) -27.5389 -DE/DX = -0.0006 ! ! D65 D(9,11,12,4) 127.597 -DE/DX = 0.0012 ! ! D66 D(13,11,12,4) -78.5111 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305122 0.382846 -0.312899 2 1 0 0.501031 1.440819 -0.321422 3 6 0 0.010157 -0.214522 0.899968 4 1 0 0.208782 0.307863 1.817431 5 1 0 0.010988 -1.284634 0.978978 6 6 0 0.050390 -0.241125 -1.515579 7 1 0 0.267671 0.260452 -2.440277 8 1 0 0.041076 -1.312434 -1.570673 9 6 0 -2.442026 -0.680294 -0.339113 10 1 0 -2.638914 -1.738064 -0.328978 11 6 0 -2.180502 -0.055495 0.867619 12 1 0 -2.405254 -0.556791 1.790815 13 1 0 -2.182730 1.016132 0.922206 14 6 0 -2.153273 -0.083945 -1.548114 15 1 0 -2.345188 -0.606372 -2.466870 16 1 0 -2.141624 0.985827 -1.627330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.383799 2.114925 0.000000 4 H 2.133825 2.437969 1.074279 0.000000 5 H 2.129777 3.059294 1.073025 1.810572 0.000000 6 C 1.378647 2.111403 2.416029 3.381631 2.704307 7 H 2.131225 2.436652 3.383660 4.258379 3.760915 8 H 2.127367 3.058201 2.703782 3.759353 2.549980 9 C 2.945807 3.627812 2.786659 3.557235 2.849539 10 H 3.628480 4.468177 3.293792 4.111236 2.989704 11 C 2.786412 3.292930 2.196662 2.596700 2.515116 12 H 3.557340 4.110776 2.597107 2.753456 2.650859 13 H 2.848850 2.988234 2.514708 2.649982 3.179488 14 C 2.790584 3.297728 3.269646 4.130340 3.537213 15 H 3.555600 4.110341 4.127566 5.070880 4.229122 16 H 2.842162 2.982623 3.529622 4.224976 4.072047 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.072765 1.811498 0.000000 9 C 2.790893 3.555608 2.842910 0.000000 10 H 3.298667 4.110946 2.984177 1.075986 0.000000 11 C 3.269705 4.127414 3.529953 1.383825 2.114953 12 H 4.130626 5.070951 4.225532 2.133822 2.437934 13 H 3.536993 4.228689 4.072098 2.129793 3.059274 14 C 2.209501 2.602985 2.514928 1.378656 2.111457 15 H 2.603297 2.753020 2.644985 2.131242 2.436716 16 H 2.514523 2.644193 3.170078 2.127369 3.058201 11 12 13 14 15 11 C 0.000000 12 H 1.074292 0.000000 13 H 1.073018 1.810548 0.000000 14 C 2.416054 3.381645 2.704352 0.000000 15 H 3.383697 4.258397 3.760951 1.074185 0.000000 16 H 2.703817 3.759372 2.550047 1.072764 1.811453 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 1.440824 0.001185 0.305341 2 1 0 1.803140 0.000346 1.318498 3 6 0 1.068594 -1.208755 -0.253578 4 1 0 1.358988 -2.129280 0.217993 5 1 0 0.899372 -1.275529 -1.311069 6 6 0 1.075437 1.207264 -0.253706 7 1 0 1.359095 2.129098 0.219176 8 1 0 0.894421 1.274446 -1.308952 9 6 0 -1.441013 0.001484 -0.305230 10 1 0 -1.804243 0.000695 -1.318052 11 6 0 -1.068741 -1.208562 0.253494 12 1 0 -1.359747 -2.129001 -0.217898 13 1 0 -0.899073 -1.275401 1.310903 14 6 0 -1.075031 1.207483 0.253622 15 1 0 -1.358824 2.129396 -0.219045 16 1 0 -0.893548 1.274639 1.308788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612647 3.6577092 2.3276295 ********************************************************************** 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 -- -11.17080 -11.17002 -11.16960 -11.16896 -11.15295 Alpha occ. eigenvalues -- -11.15293 -1.08941 -1.03957 -0.93984 -0.87955 Alpha occ. eigenvalues -- -0.75802 -0.74720 -0.65311 -0.63700 -0.60329 Alpha occ. eigenvalues -- -0.57895 -0.52962 -0.51260 -0.50414 -0.49610 Alpha occ. eigenvalues -- -0.47963 -0.30308 -0.30006 Alpha virt. eigenvalues -- 0.15736 0.16932 0.28182 0.28801 0.31322 Alpha virt. eigenvalues -- 0.31939 0.32718 0.32982 0.37696 0.38178 Alpha virt. eigenvalues -- 0.38746 0.38748 0.41745 0.53961 0.53996 Alpha virt. eigenvalues -- 0.58251 0.58649 0.87511 0.88070 0.88583 Alpha virt. eigenvalues -- 0.93205 0.98219 0.99683 1.06187 1.07147 Alpha virt. eigenvalues -- 1.07220 1.08328 1.11609 1.13256 1.18275 Alpha virt. eigenvalues -- 1.24260 1.30022 1.30341 1.31635 1.33892 Alpha virt. eigenvalues -- 1.34746 1.38108 1.40388 1.41073 1.43297 Alpha virt. eigenvalues -- 1.46200 1.51083 1.60769 1.64742 1.65678 Alpha virt. eigenvalues -- 1.75774 1.86233 1.97209 2.23264 2.26157 Alpha virt. eigenvalues -- 2.66040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272398 0.405860 0.437052 -0.046009 -0.051632 0.445543 2 H 0.405860 0.464155 -0.040767 -0.002135 0.002190 -0.040995 3 C 0.437052 -0.040767 5.303023 0.389529 0.396764 -0.105918 4 H -0.046009 -0.002135 0.389529 0.471327 -0.023645 0.003070 5 H -0.051632 0.002190 0.396764 -0.023645 0.470177 0.000617 6 C 0.445543 -0.040995 -0.105918 0.003070 0.000617 5.303357 7 H -0.046256 -0.002136 0.003050 -0.000058 -0.000016 0.389937 8 H -0.051740 0.002198 0.000555 -0.000016 0.001812 0.397431 9 C -0.038228 0.000026 -0.036410 0.000514 -0.003637 -0.035581 10 H 0.000025 0.000003 0.000149 -0.000007 0.000260 0.000113 11 C -0.036443 0.000149 0.102394 -0.006829 -0.011895 -0.016804 12 H 0.000514 -0.000007 -0.006815 -0.000038 -0.000234 0.000125 13 H -0.003648 0.000262 -0.011920 -0.000235 0.000519 0.000321 14 C -0.035620 0.000114 -0.016806 0.000125 0.000321 0.090421 15 H 0.000498 -0.000007 0.000120 0.000000 -0.000005 -0.006215 16 H -0.003771 0.000267 0.000318 -0.000005 0.000002 -0.011557 7 8 9 10 11 12 1 C -0.046256 -0.051740 -0.038228 0.000025 -0.036443 0.000514 2 H -0.002136 0.002198 0.000026 0.000003 0.000149 -0.000007 3 C 0.003050 0.000555 -0.036410 0.000149 0.102394 -0.006815 4 H -0.000058 -0.000016 0.000514 -0.000007 -0.006829 -0.000038 5 H -0.000016 0.001812 -0.003637 0.000260 -0.011895 -0.000234 6 C 0.389937 0.397431 -0.035581 0.000113 -0.016804 0.000125 7 H 0.470545 -0.023575 0.000497 -0.000007 0.000120 0.000000 8 H -0.023575 0.469087 -0.003759 0.000265 0.000318 -0.000005 9 C 0.000497 -0.003759 5.272335 0.405860 0.437046 -0.046008 10 H -0.000007 0.000265 0.405860 0.464126 -0.040762 -0.002135 11 C 0.000120 0.000318 0.437046 -0.040762 5.303030 0.389529 12 H 0.000000 -0.000005 -0.046008 -0.002135 0.389529 0.471344 13 H -0.000005 0.000002 -0.051635 0.002190 0.396771 -0.023651 14 C -0.006226 -0.011534 0.445542 -0.040984 -0.105905 0.003070 15 H -0.000051 -0.000247 -0.046250 -0.002136 0.003049 -0.000058 16 H -0.000248 0.000516 -0.051745 0.002198 0.000556 -0.000016 13 14 15 16 1 C -0.003648 -0.035620 0.000498 -0.003771 2 H 0.000262 0.000114 -0.000007 0.000267 3 C -0.011920 -0.016806 0.000120 0.000318 4 H -0.000235 0.000125 0.000000 -0.000005 5 H 0.000519 0.000321 -0.000005 0.000002 6 C 0.000321 0.090421 -0.006215 -0.011557 7 H -0.000005 -0.006226 -0.000051 -0.000248 8 H 0.000002 -0.011534 -0.000247 0.000516 9 C -0.051635 0.445542 -0.046250 -0.051745 10 H 0.002190 -0.040984 -0.002136 0.002198 11 C 0.396771 -0.105905 0.003049 0.000556 12 H -0.023651 0.003070 -0.000058 -0.000016 13 H 0.470210 0.000619 -0.000016 0.001812 14 C 0.000619 5.303361 0.389936 0.397441 15 H -0.000016 0.389936 0.470558 -0.023583 16 H 0.001812 0.397441 -0.023583 0.469126 Mulliken charges: 1 1 C -0.248542 2 H 0.210825 3 C -0.414317 4 H 0.214412 5 H 0.218402 6 C -0.413865 7 H 0.214431 8 H 0.218691 9 C -0.248568 10 H 0.210842 11 C -0.414324 12 H 0.214385 13 H 0.218405 14 C -0.413874 15 H 0.214409 16 H 0.218689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037718 3 C 0.018497 6 C 0.019257 9 C -0.037726 11 C 0.018466 14 C 0.019224 Electronic spatial extent (au): = 595.1103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0019 Z= 0.0001 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9688 YY= -35.6221 ZZ= -36.6047 XY= 0.0012 XZ= 1.9038 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2369 YY= 3.1098 ZZ= 2.1272 XY= 0.0012 XZ= 1.9038 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0092 YYY= 0.1188 ZZZ= 0.0003 XYY= -0.0003 XXY= -0.1204 XXZ= -0.0068 XZZ= 0.0027 YZZ= 0.0092 YYZ= 0.0011 XYZ= 0.0274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.5966 YYYY= -307.7600 ZZZZ= -87.0990 XXXY= 0.0085 XXXZ= 13.5761 YYYX= 0.0025 YYYZ= -0.0013 ZZZX= 2.5941 ZZZY= -0.0003 XXYY= -116.5039 XXZZ= -78.8468 YYZZ= -68.7607 XXYZ= -0.0002 YYXZ= 4.1313 ZZXY= 0.0005 N-N= 2.276513473094D+02 E-N=-9.935741667791D+02 KE= 2.311142058675D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RHF|3-21G|C6H10|JB713|08-Dec-2015| 0||# opt=modredundant freq hf/3-21g geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,0.3051221642,0.3828459858,-0.31289 89741|H,0.5010306361,1.440819435,-0.3214221486|C,0.0101567786,-0.21452 20248,0.8999684173|H,0.2087824996,0.3078625605,1.8174306393|H,0.010987 7649,-1.2846337353,0.978978107|C,0.0503904801,-0.2411252785,-1.5155786 69|H,0.2676706101,0.2604515573,-2.4402769988|H,0.0410757855,-1.3124342 364,-1.5706731758|C,-2.442026456,-0.6802936461,-0.3391133915|H,-2.6389 141772,-1.7380637709,-0.3289782354|C,-2.1805019321,-0.0554947371,0.867 6185735|H,-2.405253774,-0.5567914733,1.7908145372|H,-2.1827303021,1.01 61318157,0.9222059211|C,-2.1532728923,-0.0839449988,-1.5481142002|H,-2 .3451877681,-0.6063722275,-2.4668703287|H,-2.1416243573,0.9858265344,- 1.6273297232||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6150752|RMSD= 2.887e-009|RMSF=3.346e-003|Dipole=-0.0000329,0.0000081,-0.0007527|Quad rupole=-4.1988273,1.8882816,2.3105457,0.4794115,-0.096522,0.0114913|PG =C01 [X(C6H10)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:34:18 2015. 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: "D:\Transition states\Tut part 2\c.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3051221642,0.3828459858,-0.3128989741 H,0,0.5010306361,1.440819435,-0.3214221486 C,0,0.0101567786,-0.2145220248,0.8999684173 H,0,0.2087824996,0.3078625605,1.8174306393 H,0,0.0109877649,-1.2846337353,0.978978107 C,0,0.0503904801,-0.2411252785,-1.515578669 H,0,0.2676706101,0.2604515573,-2.4402769988 H,0,0.0410757855,-1.3124342364,-1.5706731758 C,0,-2.442026456,-0.6802936461,-0.3391133915 H,0,-2.6389141772,-1.7380637709,-0.3289782354 C,0,-2.1805019321,-0.0554947371,0.8676185735 H,0,-2.405253774,-0.5567914733,1.7908145372 H,0,-2.1827303021,1.0161318157,0.9222059211 C,0,-2.1532728923,-0.0839449988,-1.5481142002 H,0,-2.3451877681,-0.6063722275,-2.4668703287 H,0,-2.1416243573,0.9858265344,-1.6273297232 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) 1.3838 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3786 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.9458 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.073 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.1967 frozen, calculate D2E/DX2 analyt! ! R8 R(3,12) 2.5971 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.7535 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0728 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.2095 frozen, calculate D2E/DX2 analyt! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3838 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3787 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.073 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0728 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.0479 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1479 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 121.6399 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 121.9947 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 69.7097 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 69.915 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.9477 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 119.6623 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 99.6956 calculate D2E/DX2 analytically ! ! A10 A(1,3,12) 123.7644 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 114.9557 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 99.3091 calculate D2E/DX2 analytically ! ! A13 A(5,3,11) 94.2469 calculate D2E/DX2 analytically ! ! A14 A(5,3,12) 81.0271 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 120.1494 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 119.8935 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 99.4932 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 115.078 calculate D2E/DX2 analytically ! ! A19 A(7,6,14) 98.966 calculate D2E/DX2 analytically ! ! A20 A(8,6,14) 93.5331 calculate D2E/DX2 analytically ! ! A21 A(1,9,10) 121.6918 calculate D2E/DX2 analytically ! ! A22 A(1,9,11) 69.6992 calculate D2E/DX2 analytically ! ! A23 A(1,9,14) 69.902 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 118.0489 calculate D2E/DX2 analytically ! ! A25 A(10,9,14) 118.1525 calculate D2E/DX2 analytically ! ! A26 A(11,9,14) 121.9942 calculate D2E/DX2 analytically ! ! A27 A(3,11,9) 99.7079 calculate D2E/DX2 analytically ! ! A28 A(3,11,13) 94.2221 calculate D2E/DX2 analytically ! ! A29 A(9,11,12) 119.9442 calculate D2E/DX2 analytically ! ! A30 A(9,11,13) 119.6622 calculate D2E/DX2 analytically ! ! A31 A(12,11,13) 114.9529 calculate D2E/DX2 analytically ! ! A32 A(4,12,11) 70.3154 calculate D2E/DX2 analytically ! ! A33 A(6,14,9) 99.5093 calculate D2E/DX2 analytically ! ! A34 A(6,14,15) 98.9856 calculate D2E/DX2 analytically ! ! A35 A(6,14,16) 93.5086 calculate D2E/DX2 analytically ! ! A36 A(9,14,15) 120.1496 calculate D2E/DX2 analytically ! ! A37 A(9,14,16) 119.893 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 115.073 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -14.6801 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -167.3632 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 92.0478 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 93.1487 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -179.0702 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 28.2467 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) -72.3423 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) -71.2414 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,4) -130.5756 calculate D2E/DX2 analytically ! ! D10 D(9,1,3,5) 76.7413 calculate D2E/DX2 analytically ! ! D11 D(9,1,3,11) -23.8477 calculate D2E/DX2 analytically ! ! D12 D(9,1,3,12) -22.7467 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 14.0295 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 168.0945 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,14) -92.2223 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 178.4047 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) -27.5303 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) 72.1529 calculate D2E/DX2 analytically ! ! D19 D(9,1,6,7) 129.9952 calculate D2E/DX2 analytically ! ! D20 D(9,1,6,8) -75.9398 calculate D2E/DX2 analytically ! ! D21 D(9,1,6,14) 23.7434 calculate D2E/DX2 analytically ! ! D22 D(2,1,9,10) -179.8982 calculate D2E/DX2 analytically ! ! D23 D(2,1,9,11) -68.7468 calculate D2E/DX2 analytically ! ! D24 D(2,1,9,14) 68.7224 calculate D2E/DX2 analytically ! ! D25 D(3,1,9,10) -68.7344 calculate D2E/DX2 analytically ! ! D26 D(3,1,9,11) 42.4169 calculate D2E/DX2 analytically ! ! D27 D(3,1,9,14) 179.8862 calculate D2E/DX2 analytically ! ! D28 D(6,1,9,10) 68.7133 calculate D2E/DX2 analytically ! ! D29 D(6,1,9,11) 179.8647 calculate D2E/DX2 analytically ! ! D30 D(6,1,9,14) -42.6661 calculate D2E/DX2 analytically ! ! D31 D(1,3,11,9) 54.9833 calculate D2E/DX2 analytically ! ! D32 D(1,3,11,13) -66.0857 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,9) 177.7492 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,13) 56.6802 calculate D2E/DX2 analytically ! ! D35 D(5,3,11,9) -66.0896 calculate D2E/DX2 analytically ! ! D36 D(5,3,11,13) 172.8414 calculate D2E/DX2 analytically ! ! D37 D(11,4,12,3) 49.0029 calculate D2E/DX2 analytically ! ! D38 D(1,6,14,9) -55.0117 calculate D2E/DX2 analytically ! ! D39 D(1,6,14,15) -177.8365 calculate D2E/DX2 analytically ! ! D40 D(1,6,14,16) 66.089 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,9) -177.8257 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,15) 59.3495 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,16) -56.725 calculate D2E/DX2 analytically ! ! D44 D(8,6,14,9) 66.0925 calculate D2E/DX2 analytically ! ! D45 D(8,6,14,15) -56.7323 calculate D2E/DX2 analytically ! ! D46 D(8,6,14,16) -172.8068 calculate D2E/DX2 analytically ! ! D47 D(1,9,11,3) -23.8498 calculate D2E/DX2 analytically ! ! D48 D(1,9,11,12) -130.6154 calculate D2E/DX2 analytically ! ! D49 D(1,9,11,13) 76.7173 calculate D2E/DX2 analytically ! ! D50 D(10,9,11,3) 92.1004 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,12) -14.6651 calculate D2E/DX2 analytically ! ! D52 D(10,9,11,13) -167.3325 calculate D2E/DX2 analytically ! ! D53 D(14,9,11,3) -72.3123 calculate D2E/DX2 analytically ! ! D54 D(14,9,11,12) -179.0779 calculate D2E/DX2 analytically ! ! D55 D(14,9,11,13) 28.2548 calculate D2E/DX2 analytically ! ! D56 D(1,9,14,6) 23.7465 calculate D2E/DX2 analytically ! ! D57 D(1,9,14,15) 130.0325 calculate D2E/DX2 analytically ! ! D58 D(1,9,14,16) -75.9173 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,6) -92.2724 calculate D2E/DX2 analytically ! ! D60 D(10,9,14,15) 14.0136 calculate D2E/DX2 analytically ! ! D61 D(10,9,14,16) 168.0638 calculate D2E/DX2 analytically ! ! D62 D(11,9,14,6) 72.1249 calculate D2E/DX2 analytically ! ! D63 D(11,9,14,15) 178.4109 calculate D2E/DX2 analytically ! ! D64 D(11,9,14,16) -27.5389 calculate D2E/DX2 analytically ! ! D65 D(9,11,12,4) 127.597 calculate D2E/DX2 analytically ! ! D66 D(13,11,12,4) -78.5111 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 0.305122 0.382846 -0.312899 2 1 0 0.501031 1.440819 -0.321422 3 6 0 0.010157 -0.214522 0.899968 4 1 0 0.208782 0.307863 1.817431 5 1 0 0.010988 -1.284634 0.978978 6 6 0 0.050390 -0.241125 -1.515579 7 1 0 0.267671 0.260452 -2.440277 8 1 0 0.041076 -1.312434 -1.570673 9 6 0 -2.442026 -0.680294 -0.339113 10 1 0 -2.638914 -1.738064 -0.328978 11 6 0 -2.180502 -0.055495 0.867619 12 1 0 -2.405254 -0.556791 1.790815 13 1 0 -2.182730 1.016132 0.922206 14 6 0 -2.153273 -0.083945 -1.548114 15 1 0 -2.345188 -0.606372 -2.466870 16 1 0 -2.141624 0.985827 -1.627330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.383799 2.114925 0.000000 4 H 2.133825 2.437969 1.074279 0.000000 5 H 2.129777 3.059294 1.073025 1.810572 0.000000 6 C 1.378647 2.111403 2.416029 3.381631 2.704307 7 H 2.131225 2.436652 3.383660 4.258379 3.760915 8 H 2.127367 3.058201 2.703782 3.759353 2.549980 9 C 2.945807 3.627812 2.786659 3.557235 2.849539 10 H 3.628480 4.468177 3.293792 4.111236 2.989704 11 C 2.786412 3.292930 2.196662 2.596700 2.515116 12 H 3.557340 4.110776 2.597107 2.753456 2.650859 13 H 2.848850 2.988234 2.514708 2.649982 3.179488 14 C 2.790584 3.297728 3.269646 4.130340 3.537213 15 H 3.555600 4.110341 4.127566 5.070880 4.229122 16 H 2.842162 2.982623 3.529622 4.224976 4.072047 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.072765 1.811498 0.000000 9 C 2.790893 3.555608 2.842910 0.000000 10 H 3.298667 4.110946 2.984177 1.075986 0.000000 11 C 3.269705 4.127414 3.529953 1.383825 2.114953 12 H 4.130626 5.070951 4.225532 2.133822 2.437934 13 H 3.536993 4.228689 4.072098 2.129793 3.059274 14 C 2.209501 2.602985 2.514928 1.378656 2.111457 15 H 2.603297 2.753020 2.644985 2.131242 2.436716 16 H 2.514523 2.644193 3.170078 2.127369 3.058201 11 12 13 14 15 11 C 0.000000 12 H 1.074292 0.000000 13 H 1.073018 1.810548 0.000000 14 C 2.416054 3.381645 2.704352 0.000000 15 H 3.383697 4.258397 3.760951 1.074185 0.000000 16 H 2.703817 3.759372 2.550047 1.072764 1.811453 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 1.440824 0.001185 0.305341 2 1 0 1.803140 0.000346 1.318498 3 6 0 1.068594 -1.208755 -0.253578 4 1 0 1.358988 -2.129280 0.217993 5 1 0 0.899372 -1.275529 -1.311069 6 6 0 1.075437 1.207264 -0.253706 7 1 0 1.359095 2.129098 0.219176 8 1 0 0.894421 1.274446 -1.308952 9 6 0 -1.441013 0.001484 -0.305230 10 1 0 -1.804243 0.000695 -1.318052 11 6 0 -1.068741 -1.208562 0.253494 12 1 0 -1.359747 -2.129001 -0.217898 13 1 0 -0.899073 -1.275401 1.310903 14 6 0 -1.075031 1.207483 0.253622 15 1 0 -1.358824 2.129396 -0.219045 16 1 0 -0.893548 1.274639 1.308788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612647 3.6577092 2.3276295 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 227.6513473094 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: "D:\Transition states\Tut part 2\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) = -231.615075215 A.U. after 1 cycles NFock= 1 Conv=0.62D-09 -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= 2.95D+01 4.32D+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= 3.11D+00 5.72D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.32D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.58D-03 1.98D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-05 3.49D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.41D-06 7.73D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-07 3.94D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-08 5.09D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.63D-10 4.51D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.27D-11 7.23D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.42D-13 1.68D-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= 1.55D+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= 7.56D-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= 4.93D-03 2.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-07 1.32D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-09 7.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.93D-12 5.66D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.08D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 64.74 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 -- -11.17080 -11.17002 -11.16960 -11.16896 -11.15295 Alpha occ. eigenvalues -- -11.15293 -1.08941 -1.03957 -0.93984 -0.87955 Alpha occ. eigenvalues -- -0.75802 -0.74720 -0.65311 -0.63700 -0.60329 Alpha occ. eigenvalues -- -0.57895 -0.52962 -0.51260 -0.50414 -0.49610 Alpha occ. eigenvalues -- -0.47963 -0.30308 -0.30006 Alpha virt. eigenvalues -- 0.15736 0.16932 0.28182 0.28801 0.31322 Alpha virt. eigenvalues -- 0.31939 0.32718 0.32982 0.37696 0.38178 Alpha virt. eigenvalues -- 0.38746 0.38748 0.41745 0.53961 0.53996 Alpha virt. eigenvalues -- 0.58251 0.58649 0.87511 0.88070 0.88583 Alpha virt. eigenvalues -- 0.93205 0.98219 0.99683 1.06187 1.07147 Alpha virt. eigenvalues -- 1.07220 1.08328 1.11609 1.13256 1.18275 Alpha virt. eigenvalues -- 1.24260 1.30022 1.30341 1.31635 1.33892 Alpha virt. eigenvalues -- 1.34746 1.38108 1.40388 1.41073 1.43297 Alpha virt. eigenvalues -- 1.46200 1.51083 1.60769 1.64742 1.65678 Alpha virt. eigenvalues -- 1.75774 1.86233 1.97209 2.23264 2.26157 Alpha virt. eigenvalues -- 2.66040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272398 0.405860 0.437052 -0.046009 -0.051632 0.445543 2 H 0.405860 0.464155 -0.040767 -0.002135 0.002190 -0.040995 3 C 0.437052 -0.040767 5.303023 0.389529 0.396764 -0.105918 4 H -0.046009 -0.002135 0.389529 0.471327 -0.023645 0.003070 5 H -0.051632 0.002190 0.396764 -0.023645 0.470177 0.000617 6 C 0.445543 -0.040995 -0.105918 0.003070 0.000617 5.303356 7 H -0.046256 -0.002136 0.003050 -0.000058 -0.000016 0.389937 8 H -0.051740 0.002198 0.000555 -0.000016 0.001812 0.397431 9 C -0.038228 0.000026 -0.036410 0.000514 -0.003637 -0.035581 10 H 0.000025 0.000003 0.000149 -0.000007 0.000260 0.000113 11 C -0.036443 0.000149 0.102394 -0.006829 -0.011895 -0.016804 12 H 0.000514 -0.000007 -0.006815 -0.000038 -0.000234 0.000125 13 H -0.003648 0.000262 -0.011920 -0.000235 0.000519 0.000321 14 C -0.035620 0.000114 -0.016806 0.000125 0.000321 0.090421 15 H 0.000498 -0.000007 0.000120 0.000000 -0.000005 -0.006215 16 H -0.003771 0.000267 0.000318 -0.000005 0.000002 -0.011557 7 8 9 10 11 12 1 C -0.046256 -0.051740 -0.038228 0.000025 -0.036443 0.000514 2 H -0.002136 0.002198 0.000026 0.000003 0.000149 -0.000007 3 C 0.003050 0.000555 -0.036410 0.000149 0.102394 -0.006815 4 H -0.000058 -0.000016 0.000514 -0.000007 -0.006829 -0.000038 5 H -0.000016 0.001812 -0.003637 0.000260 -0.011895 -0.000234 6 C 0.389937 0.397431 -0.035581 0.000113 -0.016804 0.000125 7 H 0.470545 -0.023575 0.000497 -0.000007 0.000120 0.000000 8 H -0.023575 0.469087 -0.003759 0.000265 0.000318 -0.000005 9 C 0.000497 -0.003759 5.272335 0.405860 0.437046 -0.046008 10 H -0.000007 0.000265 0.405860 0.464126 -0.040762 -0.002135 11 C 0.000120 0.000318 0.437046 -0.040762 5.303030 0.389529 12 H 0.000000 -0.000005 -0.046008 -0.002135 0.389529 0.471344 13 H -0.000005 0.000002 -0.051635 0.002190 0.396771 -0.023651 14 C -0.006226 -0.011534 0.445542 -0.040984 -0.105905 0.003070 15 H -0.000051 -0.000247 -0.046250 -0.002136 0.003049 -0.000058 16 H -0.000248 0.000516 -0.051745 0.002198 0.000556 -0.000016 13 14 15 16 1 C -0.003648 -0.035620 0.000498 -0.003771 2 H 0.000262 0.000114 -0.000007 0.000267 3 C -0.011920 -0.016806 0.000120 0.000318 4 H -0.000235 0.000125 0.000000 -0.000005 5 H 0.000519 0.000321 -0.000005 0.000002 6 C 0.000321 0.090421 -0.006215 -0.011557 7 H -0.000005 -0.006226 -0.000051 -0.000248 8 H 0.000002 -0.011534 -0.000247 0.000516 9 C -0.051635 0.445542 -0.046250 -0.051745 10 H 0.002190 -0.040984 -0.002136 0.002198 11 C 0.396771 -0.105905 0.003049 0.000556 12 H -0.023651 0.003070 -0.000058 -0.000016 13 H 0.470210 0.000619 -0.000016 0.001812 14 C 0.000619 5.303361 0.389936 0.397441 15 H -0.000016 0.389936 0.470558 -0.023583 16 H 0.001812 0.397441 -0.023583 0.469126 Mulliken charges: 1 1 C -0.248542 2 H 0.210825 3 C -0.414317 4 H 0.214412 5 H 0.218402 6 C -0.413865 7 H 0.214431 8 H 0.218691 9 C -0.248568 10 H 0.210842 11 C -0.414324 12 H 0.214385 13 H 0.218405 14 C -0.413874 15 H 0.214409 16 H 0.218689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037718 3 C 0.018497 6 C 0.019257 9 C -0.037726 11 C 0.018466 14 C 0.019224 APT charges: 1 1 C -0.164393 2 H 0.022920 3 C 0.070622 4 H 0.007397 5 H -0.007166 6 C 0.065008 7 H 0.010740 8 H -0.005089 9 C -0.164361 10 H 0.022918 11 C 0.070642 12 H 0.007361 13 H -0.007192 14 C 0.064995 15 H 0.010716 16 H -0.005118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.141472 3 C 0.070852 6 C 0.070658 9 C -0.141442 11 C 0.070811 14 C 0.070594 Electronic spatial extent (au): = 595.1103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0019 Z= 0.0001 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9688 YY= -35.6221 ZZ= -36.6047 XY= 0.0012 XZ= 1.9038 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2369 YY= 3.1098 ZZ= 2.1272 XY= 0.0012 XZ= 1.9038 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0092 YYY= 0.1188 ZZZ= 0.0003 XYY= -0.0003 XXY= -0.1204 XXZ= -0.0068 XZZ= 0.0027 YZZ= 0.0092 YYZ= 0.0011 XYZ= 0.0274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.5966 YYYY= -307.7600 ZZZZ= -87.0990 XXXY= 0.0085 XXXZ= 13.5761 YYYX= 0.0025 YYYZ= -0.0013 ZZZX= 2.5941 ZZZY= -0.0003 XXYY= -116.5039 XXZZ= -78.8468 YYZZ= -68.7607 XXYZ= -0.0002 YYXZ= 4.1313 ZZXY= 0.0005 N-N= 2.276513473094D+02 E-N=-9.935741669740D+02 KE= 2.311142059325D+02 Exact polarizability: 68.727 0.002 74.430 1.869 0.000 51.072 Approx polarizability: 64.229 0.002 74.122 4.800 -0.001 46.326 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 --- -762.5632 -0.0001 0.0002 0.0004 1.9868 57.4956 Low frequencies --- 70.8797 201.9137 303.6024 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.0246423 2.2640979 0.4709572 Diagonal vibrational hyperpolarizability: 0.0375497 -2.8676141 -0.0087852 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 -- -762.5631 201.8515 303.5914 Red. masses -- 10.1479 2.3046 6.3118 Frc consts -- 3.4768 0.0553 0.3428 IR Inten -- 0.2380 1.4031 0.0031 Raman Activ -- 0.6572 0.0041 75.0847 Depolar (P) -- 0.2283 0.4238 0.2389 Depolar (U) -- 0.3717 0.5953 0.3857 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 0.44 0.07 -0.06 0.04 -0.03 0.16 0.32 -0.01 -0.04 4 1 0.04 -0.01 0.03 0.01 0.05 0.33 0.26 -0.01 -0.01 5 1 -0.18 0.04 0.06 0.15 -0.20 0.15 0.19 0.00 -0.01 6 6 -0.43 0.06 0.05 -0.04 -0.03 -0.16 0.32 0.01 -0.04 7 1 -0.04 -0.01 -0.03 -0.02 0.05 -0.33 0.27 0.01 -0.02 8 1 0.18 0.04 -0.07 -0.15 -0.20 -0.15 0.18 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 -0.32 -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 0.18 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 0.04 -0.01 0.03 0.02 0.05 0.33 -0.27 0.01 0.02 16 1 -0.18 0.04 0.07 0.15 -0.20 0.15 -0.18 0.00 0.01 4 5 6 A A A Frequencies -- 377.2558 407.8329 496.3609 Red. masses -- 4.3054 1.9185 1.8469 Frc consts -- 0.3610 0.1880 0.2681 IR Inten -- 0.0129 5.0826 0.0002 Raman Activ -- 25.4272 0.0052 7.8252 Depolar (P) -- 0.7500 0.7477 0.7443 Depolar (U) -- 0.8571 0.8556 0.8534 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 -0.02 0.00 0.12 2 1 -0.02 0.10 0.01 0.45 0.00 -0.23 -0.14 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 -0.19 0.13 -0.03 0.03 0.01 0.07 -0.04 -0.03 -0.28 5 1 -0.25 0.21 0.04 -0.26 -0.14 0.09 0.01 0.35 -0.08 6 6 0.20 0.16 -0.03 -0.06 0.03 0.05 0.01 -0.09 -0.07 7 1 0.20 0.13 0.03 0.04 -0.01 0.07 -0.05 0.03 -0.28 8 1 0.26 0.21 -0.04 -0.25 0.14 0.09 0.01 -0.35 -0.09 9 6 -0.01 -0.12 0.00 0.12 0.00 -0.11 0.02 0.00 -0.12 10 1 -0.02 -0.10 0.01 0.45 0.00 -0.23 0.14 0.00 -0.15 11 6 -0.20 -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 -0.25 -0.21 0.04 -0.26 0.14 0.09 0.00 0.35 0.08 14 6 0.20 -0.16 -0.03 -0.06 -0.03 0.05 -0.01 -0.09 0.07 15 1 0.20 -0.13 0.03 0.04 0.01 0.07 0.05 0.03 0.28 16 1 0.26 -0.21 -0.04 -0.25 -0.14 0.09 -0.01 -0.35 0.09 7 8 9 A A A Frequencies -- 502.5057 520.2831 842.2634 Red. masses -- 1.6726 2.4376 1.1474 Frc consts -- 0.2488 0.3888 0.4796 IR Inten -- 3.8591 0.0032 20.6747 Raman Activ -- 0.0030 34.0400 0.1020 Depolar (P) -- 0.7370 0.5526 0.6441 Depolar (U) -- 0.8486 0.7118 0.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.09 0.21 0.00 0.04 -0.01 0.05 0.00 2 1 -0.24 0.00 -0.02 0.55 0.00 -0.09 0.03 0.08 -0.01 3 6 0.04 -0.08 0.02 -0.05 0.05 0.07 0.02 -0.04 -0.02 4 1 0.01 0.04 0.27 -0.03 -0.01 -0.06 0.45 0.02 -0.15 5 1 0.15 -0.33 0.02 -0.16 0.14 0.08 0.20 0.01 -0.05 6 6 0.03 0.08 0.02 -0.06 -0.05 0.07 -0.02 -0.03 0.02 7 1 0.01 -0.04 0.27 -0.03 0.01 -0.07 -0.38 0.03 0.12 8 1 0.15 0.33 0.02 -0.18 -0.15 0.09 -0.24 0.00 0.06 9 6 -0.08 0.00 -0.09 -0.21 0.00 -0.04 0.01 0.05 0.00 10 1 -0.24 0.00 -0.02 -0.55 0.00 0.09 -0.02 0.08 0.01 11 6 0.04 0.08 0.02 0.05 0.05 -0.07 -0.02 -0.04 0.02 12 1 0.01 -0.04 0.27 0.03 -0.01 0.06 -0.44 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 0.39 0.03 -0.12 16 1 0.14 -0.33 0.02 0.18 -0.15 -0.09 0.23 0.00 -0.06 10 11 12 A A A Frequencies -- 842.3569 845.6715 869.5036 Red. masses -- 1.4505 1.3463 1.0882 Frc consts -- 0.6064 0.5673 0.4847 IR Inten -- 63.0001 0.2784 0.0266 Raman Activ -- 0.0115 12.6154 0.5199 Depolar (P) -- 0.7439 0.7147 0.7500 Depolar (U) -- 0.8531 0.8336 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 0.32 -0.01 -0.12 0.00 0.03 0.00 3 6 -0.03 0.02 -0.01 0.01 -0.03 0.02 0.01 -0.02 0.04 4 1 -0.37 -0.02 0.11 0.31 -0.01 -0.13 0.28 -0.07 -0.22 5 1 0.14 -0.02 -0.03 -0.19 0.04 0.05 -0.34 0.14 0.08 6 6 -0.03 -0.02 -0.01 0.01 0.03 0.02 -0.01 -0.02 -0.03 7 1 -0.42 0.02 0.14 0.41 0.01 -0.17 -0.24 -0.07 0.21 8 1 0.18 0.03 -0.04 -0.17 -0.04 0.05 0.31 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 0.00 11 6 -0.04 -0.02 -0.01 -0.01 -0.03 -0.02 0.01 0.02 0.04 12 1 -0.39 0.02 0.12 -0.30 -0.01 0.13 0.28 0.07 -0.22 13 1 0.14 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 0.14 -0.40 0.01 0.16 -0.24 0.07 0.21 16 1 0.19 -0.04 -0.05 0.16 -0.04 -0.05 0.31 -0.14 -0.08 13 14 15 A A A Frequencies -- 967.3202 1082.6065 1085.0515 Red. masses -- 1.1928 1.0942 1.0676 Frc consts -- 0.6576 0.7556 0.7405 IR Inten -- 10.2625 0.0203 0.3801 Raman Activ -- 0.0317 2.3661 0.1000 Depolar (P) -- 0.6492 0.7500 0.6832 Depolar (U) -- 0.7873 0.8571 0.8118 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 0.00 0.01 0.00 2 1 0.00 -0.11 0.00 0.01 0.25 0.00 -0.01 -0.21 0.01 3 6 0.01 0.01 -0.07 0.01 -0.01 0.04 -0.02 0.01 -0.03 4 1 -0.18 0.08 0.18 -0.22 -0.18 -0.15 0.21 0.16 0.14 5 1 0.37 -0.17 -0.12 0.18 0.29 -0.01 -0.23 -0.28 0.03 6 6 -0.01 0.01 0.06 -0.02 -0.02 -0.04 0.01 0.02 0.03 7 1 0.16 0.08 -0.17 0.21 -0.18 0.16 -0.18 0.18 -0.17 8 1 -0.36 -0.17 0.12 -0.17 0.30 0.01 0.24 -0.28 -0.04 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -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 0.18 0.08 -0.18 -0.22 0.17 -0.15 -0.21 0.16 -0.14 13 1 -0.37 -0.17 0.12 0.18 -0.29 -0.01 0.23 -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 0.08 0.17 0.21 0.18 0.16 0.18 0.18 0.17 16 1 0.36 -0.17 -0.12 -0.16 -0.29 0.01 -0.24 -0.29 0.04 16 17 18 A A A Frequencies -- 1098.2876 1107.6013 1126.7130 Red. masses -- 1.5634 1.2908 1.3850 Frc consts -- 1.1111 0.9330 1.0360 IR Inten -- 0.0006 62.9704 0.0397 Raman Activ -- 20.3332 0.0013 34.1106 Depolar (P) -- 0.7484 0.7285 0.1613 Depolar (U) -- 0.8561 0.8430 0.2778 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 0.00 0.00 0.03 2 1 0.32 -0.02 -0.15 0.45 -0.01 -0.17 -0.08 0.00 0.06 3 6 0.05 0.08 -0.02 -0.01 0.07 -0.01 0.03 -0.09 0.00 4 1 -0.24 0.13 0.23 -0.02 0.17 0.18 -0.28 -0.24 -0.11 5 1 -0.21 -0.08 0.05 0.24 -0.07 -0.04 -0.31 0.04 0.05 6 6 0.05 -0.07 -0.02 -0.01 -0.07 -0.01 0.03 0.08 0.00 7 1 -0.28 -0.10 0.22 -0.05 -0.16 0.18 -0.26 0.23 -0.11 8 1 -0.17 0.05 0.04 0.26 0.06 -0.05 -0.30 -0.04 0.05 9 6 0.09 0.00 -0.01 -0.05 0.00 0.02 0.00 0.00 -0.03 10 1 -0.32 -0.02 0.15 0.45 0.01 -0.17 0.08 0.00 -0.06 11 6 -0.05 0.08 0.02 -0.01 -0.07 -0.01 -0.03 -0.09 0.00 12 1 0.24 0.13 -0.23 -0.02 -0.17 0.18 0.28 -0.24 0.11 13 1 0.21 -0.08 -0.05 0.24 0.07 -0.04 0.31 0.04 -0.05 14 6 -0.05 -0.07 0.02 -0.01 0.07 -0.01 -0.03 0.08 0.00 15 1 0.28 -0.10 -0.22 -0.05 0.16 0.18 0.26 0.23 0.11 16 1 0.17 0.05 -0.04 0.26 -0.06 -0.05 0.30 -0.04 -0.05 19 20 21 A A A Frequencies -- 1139.7018 1172.3030 1183.8951 Red. masses -- 1.5554 1.2470 1.2050 Frc consts -- 1.1903 1.0097 0.9951 IR Inten -- 4.2324 0.2350 0.0086 Raman Activ -- 0.0024 9.7068 9.8109 Depolar (P) -- 0.7485 0.7500 0.3848 Depolar (U) -- 0.8562 0.8571 0.5557 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 0.38 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 0.01 -0.02 0.01 0.05 0.03 4 1 -0.32 -0.23 -0.07 -0.34 -0.06 0.09 0.16 0.11 0.04 5 1 0.00 0.02 -0.03 -0.31 -0.03 0.05 -0.32 -0.01 0.09 6 6 0.03 0.09 -0.02 -0.07 0.02 0.02 0.01 -0.05 0.02 7 1 -0.33 0.22 -0.07 0.35 -0.04 -0.11 0.15 -0.10 0.04 8 1 -0.01 -0.02 -0.03 0.35 -0.03 -0.06 -0.33 0.01 0.10 9 6 -0.04 0.00 0.06 0.00 -0.01 0.00 -0.03 0.00 0.04 10 1 0.38 -0.01 -0.09 0.01 0.02 0.00 0.42 -0.01 -0.12 11 6 0.03 0.09 -0.02 0.07 -0.01 -0.02 -0.01 0.05 -0.03 12 1 -0.32 0.23 -0.07 -0.34 0.06 0.09 -0.16 0.11 -0.04 13 1 0.00 -0.02 -0.03 -0.31 0.03 0.05 0.32 -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 -0.03 0.35 0.03 -0.06 0.32 0.01 -0.09 22 23 24 A A A Frequencies -- 1193.1767 1370.1564 1398.1623 Red. masses -- 1.4381 1.5323 2.0510 Frc consts -- 1.2063 1.6949 2.3623 IR Inten -- 2.3790 2.6719 0.0541 Raman Activ -- 0.1652 0.1189 16.2556 Depolar (P) -- 0.7498 0.3482 0.1015 Depolar (U) -- 0.8570 0.5165 0.1843 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 -0.01 0.16 2 1 0.04 0.00 0.00 0.00 0.54 0.02 0.04 -0.09 0.18 3 6 -0.07 -0.06 0.02 0.01 -0.05 -0.07 -0.03 -0.01 -0.08 4 1 0.22 -0.08 -0.18 -0.12 -0.07 -0.01 0.11 0.09 0.06 5 1 0.41 0.07 -0.08 -0.19 -0.23 -0.03 -0.10 -0.38 -0.04 6 6 -0.07 0.06 0.02 -0.02 -0.05 0.05 -0.03 0.02 -0.10 7 1 0.17 0.09 -0.16 0.15 -0.10 0.04 0.07 -0.07 0.05 8 1 0.37 -0.07 -0.07 0.15 -0.14 0.02 -0.14 0.44 -0.05 9 6 0.04 0.00 0.00 -0.01 0.10 -0.02 -0.06 -0.01 -0.16 10 1 0.05 0.00 0.00 0.00 0.54 -0.02 -0.04 -0.09 -0.18 11 6 -0.07 0.06 0.02 -0.01 -0.05 0.07 0.03 -0.01 0.08 12 1 0.22 0.08 -0.18 0.12 -0.07 0.01 -0.11 0.09 -0.06 13 1 0.41 -0.07 -0.08 0.19 -0.23 0.03 0.10 -0.38 0.04 14 6 -0.07 -0.06 0.02 0.02 -0.05 -0.05 0.03 0.02 0.10 15 1 0.17 -0.09 -0.16 -0.15 -0.10 -0.04 -0.07 -0.07 -0.05 16 1 0.37 0.07 -0.08 -0.15 -0.14 -0.02 0.14 0.44 0.05 25 26 27 A A A Frequencies -- 1409.9799 1420.1478 1580.6057 Red. masses -- 1.9888 1.3735 1.3703 Frc consts -- 2.3295 1.6321 2.0171 IR Inten -- 2.2947 0.2224 8.3988 Raman Activ -- 3.9602 36.3616 0.0356 Depolar (P) -- 0.7500 0.7500 0.0765 Depolar (U) -- 0.8571 0.8571 0.1421 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.15 0.02 -0.07 0.04 0.00 0.12 0.00 2 1 0.03 0.22 0.17 0.01 -0.61 0.04 0.00 -0.48 0.00 3 6 -0.05 -0.04 -0.10 0.01 0.03 0.03 0.02 -0.01 0.03 4 1 0.16 0.06 0.01 0.02 0.05 0.05 -0.11 -0.19 -0.22 5 1 -0.12 -0.45 -0.07 0.04 0.09 0.03 0.00 -0.15 0.03 6 6 -0.03 0.01 -0.06 -0.03 0.05 -0.07 -0.02 -0.01 -0.02 7 1 0.14 -0.08 0.05 0.05 0.02 -0.05 0.11 -0.19 0.23 8 1 -0.07 0.31 -0.03 -0.09 0.28 -0.06 0.00 -0.16 -0.03 9 6 0.06 -0.03 0.15 0.02 0.07 0.04 0.00 0.12 0.00 10 1 0.03 -0.22 0.17 0.01 0.61 0.04 0.00 -0.48 0.00 11 6 -0.05 0.04 -0.10 0.01 -0.03 0.03 -0.02 -0.01 -0.03 12 1 0.16 -0.06 0.01 0.02 -0.05 0.05 0.11 -0.19 0.22 13 1 -0.12 0.45 -0.07 0.04 -0.09 0.03 0.00 -0.15 -0.03 14 6 -0.03 -0.01 -0.06 -0.03 -0.05 -0.07 0.02 -0.01 0.02 15 1 0.14 0.08 0.05 0.05 -0.02 -0.05 -0.11 -0.19 -0.23 16 1 -0.07 -0.31 -0.03 -0.09 -0.28 -0.06 0.00 -0.16 0.03 28 29 30 A A A Frequencies -- 1604.5381 1677.0632 1679.9841 Red. masses -- 1.2125 1.4243 1.2455 Frc consts -- 1.8392 2.3603 2.0711 IR Inten -- 0.0044 0.0003 9.5075 Raman Activ -- 28.3199 2.7205 0.0364 Depolar (P) -- 0.7500 0.7405 0.7499 Depolar (U) -- 0.8571 0.8509 0.8571 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 0.00 -0.21 0.01 -0.01 0.01 -0.03 3 6 0.00 -0.01 -0.02 0.01 -0.09 -0.04 0.01 0.06 0.04 4 1 0.07 0.19 0.29 0.02 0.14 0.40 -0.07 -0.15 -0.33 5 1 -0.06 0.26 -0.02 -0.11 0.45 -0.05 0.06 -0.34 0.05 6 6 0.00 -0.01 0.02 -0.02 -0.04 0.01 0.01 -0.06 0.03 7 1 -0.08 0.19 -0.30 0.03 0.00 -0.10 -0.07 0.15 -0.31 8 1 0.06 0.27 0.02 0.06 0.16 0.01 0.06 0.32 0.05 9 6 0.00 0.09 0.00 -0.01 0.08 -0.01 -0.02 0.00 -0.02 10 1 0.00 -0.28 0.00 0.00 -0.21 -0.01 -0.01 -0.01 -0.03 11 6 0.00 0.01 -0.02 -0.01 -0.09 0.04 0.01 -0.06 0.04 12 1 0.07 -0.19 0.29 -0.02 0.14 -0.40 -0.07 0.15 -0.33 13 1 -0.06 -0.26 -0.02 0.11 0.45 0.05 0.06 0.34 0.05 14 6 0.00 0.01 0.02 0.02 -0.04 -0.01 0.01 0.06 0.03 15 1 -0.08 -0.19 -0.30 -0.03 0.00 0.10 -0.07 -0.15 -0.31 16 1 0.06 -0.27 0.02 -0.06 0.16 -0.01 0.06 -0.31 0.05 31 32 33 A A A Frequencies -- 1681.9778 1750.4081 3308.3763 Red. masses -- 1.2927 2.7714 1.0753 Frc consts -- 2.1546 5.0030 6.9343 IR Inten -- 0.0014 0.0112 22.4671 Raman Activ -- 11.7830 40.1402 0.0941 Depolar (P) -- 0.7436 0.7500 0.7437 Depolar (U) -- 0.8529 0.8571 0.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 0.00 -0.22 0.00 -0.02 0.00 -0.05 2 1 0.01 0.10 0.03 0.00 0.36 0.01 0.20 0.00 0.56 3 6 -0.02 -0.03 -0.02 0.02 0.12 0.03 0.00 -0.02 0.00 4 1 0.06 0.11 0.19 -0.02 0.00 -0.19 -0.07 0.23 -0.12 5 1 -0.01 0.16 -0.03 0.03 -0.29 0.06 0.02 0.00 0.13 6 6 -0.01 0.08 -0.04 -0.02 0.13 -0.04 0.00 0.02 0.00 7 1 0.06 -0.17 0.41 0.03 -0.01 0.22 -0.06 -0.20 -0.11 8 1 -0.09 -0.43 -0.06 -0.04 -0.32 -0.07 0.02 0.00 0.10 9 6 -0.02 -0.04 -0.02 0.00 0.22 0.00 -0.02 0.00 -0.05 10 1 -0.01 0.10 -0.03 0.00 -0.36 0.01 0.20 0.00 0.54 11 6 0.02 -0.03 0.02 0.02 -0.12 0.03 0.00 0.02 0.00 12 1 -0.06 0.11 -0.20 -0.02 0.00 -0.19 -0.07 -0.22 -0.12 13 1 0.02 0.17 0.03 0.03 0.29 0.06 0.02 0.00 0.13 14 6 0.01 0.08 0.04 -0.02 -0.13 -0.04 0.00 -0.02 0.00 15 1 -0.06 -0.17 -0.41 0.03 0.01 0.22 -0.06 0.20 -0.11 16 1 0.09 -0.43 0.06 -0.04 0.32 -0.07 0.02 0.00 0.10 34 35 36 A A A Frequencies -- 3309.5338 3315.9159 3319.8264 Red. masses -- 1.0779 1.0591 1.0561 Frc consts -- 6.9557 6.8608 6.8580 IR Inten -- 0.0492 0.7737 33.3797 Raman Activ -- 92.8740 36.3538 5.6125 Depolar (P) -- 0.7490 0.7500 0.0815 Depolar (U) -- 0.8565 0.8571 0.1507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 2 1 0.21 0.00 0.57 -0.02 0.00 -0.06 0.02 0.00 0.05 3 6 0.00 -0.02 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 1 -0.06 0.19 -0.10 -0.10 0.33 -0.18 0.11 -0.33 0.18 5 1 0.02 0.00 0.10 0.06 0.02 0.36 -0.06 -0.02 -0.37 6 6 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 0.03 -0.01 7 1 -0.05 -0.18 -0.10 0.09 0.29 0.16 -0.09 -0.29 -0.15 8 1 0.02 0.00 0.09 -0.05 0.01 -0.29 0.05 -0.01 0.30 9 6 0.02 0.00 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 -0.21 0.00 -0.59 -0.02 0.00 -0.06 -0.02 0.00 -0.05 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 -0.10 -0.34 -0.18 -0.10 -0.33 -0.18 13 1 -0.02 0.00 -0.11 0.06 -0.02 0.36 0.06 -0.02 0.37 14 6 0.00 0.02 0.00 0.00 0.03 0.01 0.00 0.03 0.01 15 1 0.06 -0.18 0.10 0.09 -0.29 0.16 0.09 -0.28 0.15 16 1 -0.02 0.00 -0.09 -0.05 -0.01 -0.29 -0.05 -0.01 -0.29 37 38 39 A A A Frequencies -- 3323.0366 3327.4655 3394.3007 Red. masses -- 1.0718 1.0684 1.1159 Frc consts -- 6.9729 6.9693 7.5751 IR Inten -- 31.3517 0.4024 5.9562 Raman Activ -- 0.5589 365.3011 4.8296 Depolar (P) -- 0.7499 0.0782 0.6466 Depolar (U) -- 0.8571 0.1450 0.7853 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 0.33 -0.10 0.00 -0.29 -0.01 0.00 -0.02 3 6 0.00 0.02 0.01 0.00 -0.02 -0.02 0.01 -0.03 0.05 4 1 0.06 -0.20 0.11 -0.07 0.22 -0.11 -0.10 0.34 -0.17 5 1 -0.05 -0.01 -0.27 0.05 0.01 0.29 -0.07 -0.03 -0.41 6 6 0.00 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.02 -0.03 7 1 0.08 0.29 0.15 -0.09 -0.29 -0.16 0.07 0.23 0.12 8 1 -0.07 0.02 -0.35 0.07 -0.02 0.36 0.05 -0.02 0.29 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 0.11 0.00 0.29 0.01 0.00 0.02 11 6 0.00 -0.02 0.01 0.00 -0.02 0.02 -0.01 -0.03 -0.05 12 1 0.06 0.20 0.11 0.07 0.22 0.11 0.10 0.34 0.17 13 1 -0.05 0.01 -0.27 -0.05 0.01 -0.29 0.07 -0.03 0.42 14 6 0.00 0.03 0.02 0.00 0.03 0.02 0.01 -0.02 0.03 15 1 0.08 -0.29 0.15 0.09 -0.29 0.16 -0.07 0.23 -0.12 16 1 -0.07 -0.02 -0.35 -0.07 -0.02 -0.36 -0.05 -0.02 -0.29 40 41 42 A A A Frequencies -- 3398.3016 3399.4980 3402.9096 Red. masses -- 1.1147 1.1158 1.1138 Frc consts -- 7.5848 7.5977 7.5993 IR Inten -- 1.7533 0.1976 37.2994 Raman Activ -- 98.4191 126.5929 4.2798 Depolar (P) -- 0.7500 0.6725 0.7498 Depolar (U) -- 0.8571 0.8042 0.8570 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 0.03 0.04 0.00 0.12 -0.04 0.00 -0.12 3 6 -0.01 0.03 -0.05 -0.01 0.02 -0.03 0.01 -0.02 0.03 4 1 0.10 -0.34 0.17 0.07 -0.23 0.11 -0.06 0.21 -0.11 5 1 0.07 0.03 0.44 0.05 0.02 0.28 -0.05 -0.02 -0.28 6 6 0.01 0.02 0.03 -0.01 -0.03 -0.05 0.01 0.03 0.05 7 1 -0.07 -0.22 -0.11 0.10 0.33 0.17 -0.10 -0.33 -0.17 8 1 -0.05 0.02 -0.28 0.08 -0.03 0.41 -0.08 0.03 -0.43 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.01 0.00 0.03 -0.04 0.00 -0.12 -0.04 0.00 -0.12 11 6 -0.01 -0.03 -0.05 0.01 0.02 0.03 0.01 0.02 0.03 12 1 0.10 0.34 0.17 -0.07 -0.23 -0.12 -0.06 -0.21 -0.11 13 1 0.07 -0.03 0.43 -0.05 0.02 -0.28 -0.05 0.02 -0.27 14 6 0.01 -0.02 0.03 0.01 -0.03 0.05 0.01 -0.03 0.05 15 1 -0.07 0.22 -0.11 -0.10 0.34 -0.17 -0.10 0.33 -0.16 16 1 -0.05 -0.02 -0.28 -0.08 -0.03 -0.42 -0.08 -0.03 -0.43 ------------------- - 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 -- 395.66684 493.40751 775.35588 X 0.99993 0.00004 0.01162 Y -0.00004 1.00000 0.00000 Z -0.01162 0.00000 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21891 0.17554 0.11171 Rotational constants (GHZ): 4.56126 3.65771 2.32763 1 imaginary frequencies ignored. Zero-point vibrational energy 397389.4 (Joules/Mol) 94.97835 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.42 436.80 542.79 586.78 714.15 (Kelvin) 722.99 748.57 1211.83 1211.96 1216.73 1251.02 1391.76 1557.63 1561.15 1580.19 1593.59 1621.09 1639.77 1686.68 1703.36 1716.71 1971.35 2011.64 2028.64 2043.27 2274.14 2308.57 2412.92 2417.12 2419.99 2518.44 4760.01 4761.68 4770.86 4776.48 4781.10 4787.47 4883.64 4889.39 4891.11 4896.02 Zero-point correction= 0.151358 (Hartree/Particle) Thermal correction to Energy= 0.157004 Thermal correction to Enthalpy= 0.157948 Thermal correction to Gibbs Free Energy= 0.122566 Sum of electronic and zero-point Energies= -231.463718 Sum of electronic and thermal Energies= -231.458071 Sum of electronic and thermal Enthalpies= -231.457127 Sum of electronic and thermal Free Energies= -231.492509 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.522 21.827 74.469 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.518 Vibrational 96.744 15.866 8.822 Vibration 1 0.639 1.837 2.116 Vibration 2 0.695 1.667 1.397 Vibration 3 0.748 1.519 1.050 Vibration 4 0.772 1.453 0.934 Vibration 5 0.852 1.258 0.667 Vibration 6 0.858 1.244 0.652 Vibration 7 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.420452D-56 -56.376284 -129.811190 Total V=0 0.175084D+14 13.243246 30.493700 Vib (Bot) 0.103289D-68 -68.985946 -158.846010 Vib (Bot) 1 0.987130D+00 -0.005626 -0.012954 Vib (Bot) 2 0.625152D+00 -0.204015 -0.469761 Vib (Bot) 3 0.480183D+00 -0.318593 -0.733589 Vib (Bot) 4 0.434513D+00 -0.361997 -0.833530 Vib (Bot) 5 0.332184D+00 -0.478621 -1.102066 Vib (Bot) 6 0.326339D+00 -0.486331 -1.119818 Vib (Bot) 7 0.310162D+00 -0.508412 -1.170661 Vib (V=0) 0.430114D+01 0.633584 1.458880 Vib (V=0) 1 0.160654D+01 0.205891 0.474081 Vib (V=0) 2 0.130051D+01 0.114113 0.262756 Vib (V=0) 3 0.119324D+01 0.076726 0.176669 Vib (V=0) 4 0.116242D+01 0.065363 0.150505 Vib (V=0) 5 0.110029D+01 0.041507 0.095572 Vib (V=0) 6 0.109707D+01 0.040236 0.092647 Vib (V=0) 7 0.108839D+01 0.036784 0.084698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139272D+06 5.143865 11.844186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016384 0.000001359 0.000024623 2 1 0.000013968 -0.000002547 -0.000000535 3 6 -0.013267777 0.000982088 -0.000210133 4 1 0.000006131 -0.000003289 0.000002695 5 1 -0.000021425 0.000002314 0.000001091 6 6 -0.009572034 0.000680274 -0.000150225 7 1 0.000009719 -0.000000118 0.000001191 8 1 -0.000004815 0.000000506 -0.000001386 9 6 0.000021514 0.000009377 0.000036265 10 1 0.000009485 -0.000004541 -0.000004619 11 6 0.013245257 -0.000989970 0.000169089 12 1 0.000011022 0.000003827 -0.000001189 13 1 0.000013799 0.000001164 0.000000465 14 6 0.009553057 -0.000675248 0.000125459 15 1 -0.000000056 -0.000004785 0.000005669 16 1 -0.000001461 -0.000000412 0.000001540 ------------------------------------------------------------------- Cartesian Forces: Max 0.013267777 RMS 0.003345812 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007822312 RMS 0.001150133 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 --- 0.00324 0.00980 0.01063 0.01207 0.01472 Eigenvalues --- 0.01865 0.02156 0.02347 0.02428 0.02548 Eigenvalues --- 0.02712 0.02913 0.03469 0.03612 0.03911 Eigenvalues --- 0.05557 0.06089 0.06362 0.06427 0.06708 Eigenvalues --- 0.07047 0.07650 0.08076 0.08369 0.09791 Eigenvalues --- 0.11742 0.31190 0.34572 0.36409 0.38779 Eigenvalues --- 0.38853 0.39563 0.39634 0.39932 0.39964 Eigenvalues --- 0.40127 0.40214 0.44515 0.47146 0.53043 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 47.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021887 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 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 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.61500 0.00012 0.00000 -0.00010 -0.00010 2.61490 R3 2.60526 0.00023 0.00000 0.00009 0.00009 2.60535 R4 5.56677 -0.00418 0.00000 -0.00009 -0.00009 5.56668 R5 2.03009 0.00054 0.00000 0.00001 0.00001 2.03010 R6 2.02772 0.00000 0.00000 -0.00001 -0.00001 2.02771 R7 4.15109 -0.00659 0.00000 0.00000 0.00000 4.15109 R8 4.90782 -0.00247 0.00000 -0.00046 -0.00046 4.90736 R9 5.20328 -0.00140 0.00000 -0.00035 -0.00035 5.20293 R10 2.02990 0.00000 0.00000 0.00001 0.00001 2.02991 R11 2.02723 0.00000 0.00000 0.00000 0.00000 2.02723 R12 4.17535 -0.00782 0.00000 0.00000 0.00000 4.17535 R13 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R14 2.61505 0.00061 0.00000 -0.00015 -0.00015 2.61490 R15 2.60528 0.00043 0.00000 0.00007 0.00007 2.60535 R16 2.03012 0.00124 0.00000 -0.00002 -0.00002 2.03009 R17 2.02771 0.00000 0.00000 0.00000 0.00000 2.02771 R18 2.02992 0.00000 0.00000 -0.00001 -0.00001 2.02991 R19 2.02723 0.00000 0.00000 0.00000 0.00000 2.02723 A1 2.06033 0.00030 0.00000 0.00005 0.00005 2.06037 A2 2.06207 0.00024 0.00000 0.00001 0.00001 2.06208 A3 2.12302 0.00071 0.00000 0.00055 0.00055 2.12357 A4 2.12921 -0.00069 0.00000 0.00002 0.00002 2.12923 A5 1.21666 -0.00071 0.00000 -0.00011 -0.00011 1.21656 A6 1.22025 -0.00059 0.00000 -0.00006 -0.00006 1.22018 A7 2.09348 -0.00058 0.00000 0.00005 0.00005 2.09353 A8 2.08850 0.00003 0.00000 0.00006 0.00006 2.08856 A9 1.74002 0.00063 0.00000 0.00008 0.00008 1.74010 A10 2.16010 0.00099 0.00000 0.00014 0.00014 2.16024 A11 2.00636 0.00017 0.00000 -0.00001 -0.00001 2.00635 A12 1.73327 0.00028 0.00000 0.00017 0.00017 1.73344 A13 1.64492 -0.00007 0.00000 -0.00049 -0.00049 1.64443 A14 1.41419 -0.00049 0.00000 -0.00043 -0.00043 1.41376 A15 2.09700 -0.00023 0.00000 -0.00007 -0.00007 2.09694 A16 2.09254 0.00016 0.00000 -0.00001 -0.00001 2.09252 A17 1.73648 0.00037 0.00000 0.00014 0.00014 1.73663 A18 2.00849 0.00003 0.00000 -0.00003 -0.00003 2.00846 A19 1.72728 -0.00013 0.00000 0.00031 0.00031 1.72759 A20 1.63246 -0.00016 0.00000 -0.00020 -0.00020 1.63226 A21 2.12392 0.00081 0.00000 -0.00035 -0.00035 2.12357 A22 1.21648 -0.00030 0.00000 0.00008 0.00008 1.21656 A23 1.22002 -0.00089 0.00000 0.00016 0.00016 1.22018 A24 2.06034 0.00009 0.00000 0.00003 0.00003 2.06037 A25 2.06215 0.00021 0.00000 -0.00007 -0.00007 2.06208 A26 2.12920 -0.00043 0.00000 0.00003 0.00003 2.12923 A27 1.74023 -0.00009 0.00000 -0.00013 -0.00013 1.74010 A28 1.64449 -0.00017 0.00000 -0.00006 -0.00006 1.64442 A29 2.09342 -0.00126 0.00000 0.00012 0.00012 2.09355 A30 2.08850 0.00025 0.00000 0.00005 0.00005 2.08855 A31 2.00631 0.00040 0.00000 0.00003 0.00003 2.00634 A32 1.22723 -0.00199 0.00000 0.00030 0.00030 1.22754 A33 1.73676 0.00067 0.00000 -0.00014 -0.00014 1.73663 A34 1.72762 -0.00029 0.00000 -0.00003 -0.00003 1.72759 A35 1.63203 -0.00024 0.00000 0.00022 0.00022 1.63225 A36 2.09701 -0.00026 0.00000 -0.00007 -0.00007 2.09694 A37 2.09253 0.00013 0.00000 0.00000 0.00000 2.09252 A38 2.00840 0.00006 0.00000 0.00006 0.00006 2.00846 D1 -0.25622 -0.00072 0.00000 0.00025 0.00025 -0.25597 D2 -2.92104 0.00013 0.00000 0.00002 0.00002 -2.92102 D3 1.60654 -0.00018 0.00000 0.00053 0.00053 1.60707 D4 1.62575 0.00011 0.00000 0.00047 0.00047 1.62622 D5 -3.12536 -0.00015 0.00000 -0.00008 -0.00008 -3.12545 D6 0.49300 0.00070 0.00000 -0.00032 -0.00032 0.49268 D7 -1.26261 0.00039 0.00000 0.00020 0.00020 -1.26241 D8 -1.24340 0.00068 0.00000 0.00014 0.00014 -1.24326 D9 -2.27897 -0.00120 0.00000 -0.00033 -0.00033 -2.27930 D10 1.33939 -0.00035 0.00000 -0.00056 -0.00056 1.33883 D11 -0.41622 -0.00066 0.00000 -0.00005 -0.00005 -0.41627 D12 -0.39701 -0.00037 0.00000 -0.00011 -0.00011 -0.39711 D13 0.24486 0.00003 0.00000 -0.00017 -0.00017 0.24469 D14 2.93380 -0.00005 0.00000 -0.00045 -0.00045 2.93335 D15 -1.60958 0.00003 0.00000 -0.00061 -0.00061 -1.61019 D16 3.11375 -0.00052 0.00000 0.00017 0.00017 3.11392 D17 -0.48049 -0.00061 0.00000 -0.00012 -0.00012 -0.48061 D18 1.25931 -0.00053 0.00000 -0.00027 -0.00027 1.25903 D19 2.26884 0.00057 0.00000 0.00043 0.00043 2.26927 D20 -1.32540 0.00049 0.00000 0.00015 0.00015 -1.32525 D21 0.41440 0.00056 0.00000 -0.00001 -0.00001 0.41439 D22 -3.13982 -0.00001 0.00000 0.00006 0.00006 -3.13975 D23 -1.19986 -0.00018 0.00000 0.00019 0.00019 -1.19966 D24 1.19943 0.00033 0.00000 0.00002 0.00002 1.19945 D25 -1.19964 -0.00013 0.00000 -0.00002 -0.00002 -1.19966 D26 0.74032 -0.00030 0.00000 0.00011 0.00011 0.74043 D27 3.13961 0.00021 0.00000 -0.00007 -0.00007 3.13954 D28 1.19927 0.00012 0.00000 0.00017 0.00017 1.19944 D29 3.13923 -0.00005 0.00000 0.00030 0.00030 3.13953 D30 -0.74466 0.00046 0.00000 0.00012 0.00012 -0.74454 D31 0.95964 0.00031 0.00000 0.00012 0.00012 0.95976 D32 -1.15341 0.00012 0.00000 0.00011 0.00011 -1.15331 D33 3.10231 -0.00002 0.00000 0.00026 0.00026 3.10257 D34 0.98926 -0.00022 0.00000 0.00024 0.00024 0.98950 D35 -1.15348 0.00018 0.00000 0.00017 0.00017 -1.15331 D36 3.01665 -0.00002 0.00000 0.00015 0.00015 3.01680 D37 0.85526 -0.00024 0.00000 -0.00018 -0.00018 0.85508 D38 -0.96014 -0.00036 0.00000 0.00016 0.00016 -0.95997 D39 -3.10383 -0.00019 0.00000 0.00028 0.00028 -3.10355 D40 1.15347 -0.00016 0.00000 0.00019 0.00019 1.15366 D41 -3.10364 -0.00019 0.00000 0.00010 0.00010 -3.10355 D42 1.03584 -0.00003 0.00000 0.00022 0.00022 1.03606 D43 -0.99004 0.00000 0.00000 0.00012 0.00012 -0.98991 D44 1.15353 -0.00018 0.00000 0.00013 0.00013 1.15366 D45 -0.99017 -0.00001 0.00000 0.00025 0.00025 -0.98992 D46 -3.01605 0.00002 0.00000 0.00015 0.00015 -3.01590 D47 -0.41626 -0.00045 0.00000 -0.00001 -0.00001 -0.41627 D48 -2.27967 -0.00199 0.00000 0.00035 0.00035 -2.27931 D49 1.33897 -0.00064 0.00000 -0.00015 -0.00015 1.33882 D50 1.60746 0.00034 0.00000 -0.00038 -0.00038 1.60707 D51 -0.25595 -0.00120 0.00000 -0.00002 -0.00002 -0.25597 D52 -2.92050 0.00015 0.00000 -0.00052 -0.00052 -2.92103 D53 -1.26209 0.00085 0.00000 -0.00032 -0.00032 -1.26241 D54 -3.12550 -0.00069 0.00000 0.00005 0.00005 -3.12545 D55 0.49314 0.00066 0.00000 -0.00046 -0.00046 0.49268 D56 0.41445 0.00060 0.00000 -0.00006 -0.00006 0.41439 D57 2.26950 0.00059 0.00000 -0.00021 -0.00021 2.26928 D58 -1.32501 0.00044 0.00000 -0.00024 -0.00024 -1.32525 D59 -1.61046 0.00007 0.00000 0.00026 0.00026 -1.61020 D60 0.24458 0.00007 0.00000 0.00011 0.00011 0.24469 D61 2.93327 -0.00008 0.00000 0.00008 0.00008 2.93335 D62 1.25882 -0.00046 0.00000 0.00021 0.00021 1.25903 D63 3.11386 -0.00046 0.00000 0.00006 0.00006 3.11391 D64 -0.48064 -0.00061 0.00000 0.00003 0.00003 -0.48062 D65 2.22699 0.00120 0.00000 -0.00038 -0.00038 2.22661 D66 -1.37028 -0.00010 0.00000 0.00011 0.00011 -1.37017 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-4.253649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3838 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3786 -DE/DX = 0.0002 ! ! R4 R(1,9) 2.9458 -DE/DX = -0.0042 ! ! R5 R(3,4) 1.0743 -DE/DX = 0.0005 ! ! R6 R(3,5) 1.073 -DE/DX = 0.0 ! ! R7 R(3,11) 2.1967 -DE/DX = -0.0066 ! ! R8 R(3,12) 2.5971 -DE/DX = -0.0025 ! ! R9 R(4,12) 2.7535 -DE/DX = -0.0014 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0728 -DE/DX = 0.0 ! ! R12 R(6,14) 2.2095 -DE/DX = -0.0078 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3838 -DE/DX = 0.0006 ! ! R15 R(9,14) 1.3787 -DE/DX = 0.0004 ! ! R16 R(11,12) 1.0743 -DE/DX = 0.0012 ! ! R17 R(11,13) 1.073 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0728 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0479 -DE/DX = 0.0003 ! ! A2 A(2,1,6) 118.1479 -DE/DX = 0.0002 ! ! A3 A(2,1,9) 121.6399 -DE/DX = 0.0007 ! ! A4 A(3,1,6) 121.9947 -DE/DX = -0.0007 ! ! A5 A(3,1,9) 69.7097 -DE/DX = -0.0007 ! ! A6 A(6,1,9) 69.915 -DE/DX = -0.0006 ! ! A7 A(1,3,4) 119.9477 -DE/DX = -0.0006 ! ! A8 A(1,3,5) 119.6623 -DE/DX = 0.0 ! ! A9 A(1,3,11) 99.6956 -DE/DX = 0.0006 ! ! A10 A(1,3,12) 123.7644 -DE/DX = 0.001 ! ! A11 A(4,3,5) 114.9557 -DE/DX = 0.0002 ! ! A12 A(4,3,11) 99.3091 -DE/DX = 0.0003 ! ! A13 A(5,3,11) 94.2469 -DE/DX = -0.0001 ! ! A14 A(5,3,12) 81.0271 -DE/DX = -0.0005 ! ! A15 A(1,6,7) 120.1494 -DE/DX = -0.0002 ! ! A16 A(1,6,8) 119.8935 -DE/DX = 0.0002 ! ! A17 A(1,6,14) 99.4932 -DE/DX = 0.0004 ! ! A18 A(7,6,8) 115.078 -DE/DX = 0.0 ! ! A19 A(7,6,14) 98.966 -DE/DX = -0.0001 ! ! A20 A(8,6,14) 93.5331 -DE/DX = -0.0002 ! ! A21 A(1,9,10) 121.6918 -DE/DX = 0.0008 ! ! A22 A(1,9,11) 69.6992 -DE/DX = -0.0003 ! ! A23 A(1,9,14) 69.902 -DE/DX = -0.0009 ! ! A24 A(10,9,11) 118.0489 -DE/DX = 0.0001 ! ! A25 A(10,9,14) 118.1525 -DE/DX = 0.0002 ! ! A26 A(11,9,14) 121.9942 -DE/DX = -0.0004 ! ! A27 A(3,11,9) 99.7079 -DE/DX = -0.0001 ! ! A28 A(3,11,13) 94.2221 -DE/DX = -0.0002 ! ! A29 A(9,11,12) 119.9442 -DE/DX = -0.0013 ! ! A30 A(9,11,13) 119.6622 -DE/DX = 0.0002 ! ! A31 A(12,11,13) 114.9529 -DE/DX = 0.0004 ! ! A32 A(4,12,11) 70.3154 -DE/DX = -0.002 ! ! A33 A(6,14,9) 99.5093 -DE/DX = 0.0007 ! ! A34 A(6,14,15) 98.9856 -DE/DX = -0.0003 ! ! A35 A(6,14,16) 93.5086 -DE/DX = -0.0002 ! ! A36 A(9,14,15) 120.1496 -DE/DX = -0.0003 ! ! A37 A(9,14,16) 119.893 -DE/DX = 0.0001 ! ! A38 A(15,14,16) 115.073 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -14.6801 -DE/DX = -0.0007 ! ! D2 D(2,1,3,5) -167.3632 -DE/DX = 0.0001 ! ! D3 D(2,1,3,11) 92.0478 -DE/DX = -0.0002 ! ! D4 D(2,1,3,12) 93.1487 -DE/DX = 0.0001 ! ! D5 D(6,1,3,4) -179.0702 -DE/DX = -0.0002 ! ! D6 D(6,1,3,5) 28.2467 -DE/DX = 0.0007 ! ! D7 D(6,1,3,11) -72.3423 -DE/DX = 0.0004 ! ! D8 D(6,1,3,12) -71.2414 -DE/DX = 0.0007 ! ! D9 D(9,1,3,4) -130.5756 -DE/DX = -0.0012 ! ! D10 D(9,1,3,5) 76.7413 -DE/DX = -0.0003 ! ! D11 D(9,1,3,11) -23.8477 -DE/DX = -0.0007 ! ! D12 D(9,1,3,12) -22.7467 -DE/DX = -0.0004 ! ! D13 D(2,1,6,7) 14.0295 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) 168.0945 -DE/DX = 0.0 ! ! D15 D(2,1,6,14) -92.2223 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 178.4047 -DE/DX = -0.0005 ! ! D17 D(3,1,6,8) -27.5303 -DE/DX = -0.0006 ! ! D18 D(3,1,6,14) 72.1529 -DE/DX = -0.0005 ! ! D19 D(9,1,6,7) 129.9952 -DE/DX = 0.0006 ! ! D20 D(9,1,6,8) -75.9398 -DE/DX = 0.0005 ! ! D21 D(9,1,6,14) 23.7434 -DE/DX = 0.0006 ! ! D22 D(2,1,9,10) -179.8982 -DE/DX = 0.0 ! ! D23 D(2,1,9,11) -68.7468 -DE/DX = -0.0002 ! ! D24 D(2,1,9,14) 68.7224 -DE/DX = 0.0003 ! ! D25 D(3,1,9,10) -68.7344 -DE/DX = -0.0001 ! ! D26 D(3,1,9,11) 42.4169 -DE/DX = -0.0003 ! ! D27 D(3,1,9,14) 179.8862 -DE/DX = 0.0002 ! ! D28 D(6,1,9,10) 68.7133 -DE/DX = 0.0001 ! ! D29 D(6,1,9,11) 179.8647 -DE/DX = -0.0001 ! ! D30 D(6,1,9,14) -42.6661 -DE/DX = 0.0005 ! ! D31 D(1,3,11,9) 54.9833 -DE/DX = 0.0003 ! ! D32 D(1,3,11,13) -66.0857 -DE/DX = 0.0001 ! ! D33 D(4,3,11,9) 177.7492 -DE/DX = 0.0 ! ! D34 D(4,3,11,13) 56.6802 -DE/DX = -0.0002 ! ! D35 D(5,3,11,9) -66.0896 -DE/DX = 0.0002 ! ! D36 D(5,3,11,13) 172.8414 -DE/DX = 0.0 ! ! D37 D(11,4,12,3) 49.0029 -DE/DX = -0.0002 ! ! D38 D(1,6,14,9) -55.0117 -DE/DX = -0.0004 ! ! D39 D(1,6,14,15) -177.8365 -DE/DX = -0.0002 ! ! D40 D(1,6,14,16) 66.089 -DE/DX = -0.0002 ! ! D41 D(7,6,14,9) -177.8257 -DE/DX = -0.0002 ! ! D42 D(7,6,14,15) 59.3495 -DE/DX = 0.0 ! ! D43 D(7,6,14,16) -56.725 -DE/DX = 0.0 ! ! D44 D(8,6,14,9) 66.0925 -DE/DX = -0.0002 ! ! D45 D(8,6,14,15) -56.7323 -DE/DX = 0.0 ! ! D46 D(8,6,14,16) -172.8068 -DE/DX = 0.0 ! ! D47 D(1,9,11,3) -23.8498 -DE/DX = -0.0005 ! ! D48 D(1,9,11,12) -130.6154 -DE/DX = -0.002 ! ! D49 D(1,9,11,13) 76.7173 -DE/DX = -0.0006 ! ! D50 D(10,9,11,3) 92.1004 -DE/DX = 0.0003 ! ! D51 D(10,9,11,12) -14.6651 -DE/DX = -0.0012 ! ! D52 D(10,9,11,13) -167.3325 -DE/DX = 0.0001 ! ! D53 D(14,9,11,3) -72.3123 -DE/DX = 0.0008 ! ! D54 D(14,9,11,12) -179.0779 -DE/DX = -0.0007 ! ! D55 D(14,9,11,13) 28.2548 -DE/DX = 0.0007 ! ! D56 D(1,9,14,6) 23.7465 -DE/DX = 0.0006 ! ! D57 D(1,9,14,15) 130.0325 -DE/DX = 0.0006 ! ! D58 D(1,9,14,16) -75.9173 -DE/DX = 0.0004 ! ! D59 D(10,9,14,6) -92.2724 -DE/DX = 0.0001 ! ! D60 D(10,9,14,15) 14.0136 -DE/DX = 0.0001 ! ! D61 D(10,9,14,16) 168.0638 -DE/DX = -0.0001 ! ! D62 D(11,9,14,6) 72.1249 -DE/DX = -0.0005 ! ! D63 D(11,9,14,15) 178.4109 -DE/DX = -0.0005 ! ! D64 D(11,9,14,16) -27.5389 -DE/DX = -0.0006 ! ! D65 D(9,11,12,4) 127.597 -DE/DX = 0.0012 ! ! D66 D(13,11,12,4) -78.5111 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RHF|3-21G|C6H10|JB713|08-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.3051221642,0.3828459858,-0.3128989741|H,0.50 10306361,1.440819435,-0.3214221486|C,0.0101567786,-0.2145220248,0.8999 684173|H,0.2087824996,0.3078625605,1.8174306393|H,0.0109877649,-1.2846 337353,0.978978107|C,0.0503904801,-0.2411252785,-1.515578669|H,0.26767 06101,0.2604515573,-2.4402769988|H,0.0410757855,-1.3124342364,-1.57067 31758|C,-2.442026456,-0.6802936461,-0.3391133915|H,-2.6389141772,-1.73 80637709,-0.3289782354|C,-2.1805019321,-0.0554947371,0.8676185735|H,-2 .405253774,-0.5567914733,1.7908145372|H,-2.1827303021,1.0161318157,0.9 222059211|C,-2.1532728923,-0.0839449988,-1.5481142002|H,-2.3451877681, 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IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:34:29 2015.