Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4956. 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 07-Dec-2015 ****************************************** %chk=H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 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 -1.31833 -0.46624 0. H -1.65856 0.53152 0.21384 C -0.49209 -1.08306 0.93002 H -0.19919 -0.58618 1.83389 H -0.12191 -2.07841 0.76976 C -1.73424 -1.05272 -1.18791 H -2.37378 -0.53305 -1.87392 H -1.42611 -2.04655 -1.45397 C 0.97875 -1.1015 -1.29322 H 1.31899 -2.09925 -1.50706 C 1.39466 -0.51502 -0.10531 H 2.03421 -1.03468 0.58069 H 1.08653 0.47882 0.16075 C 0.15252 -0.48467 -2.22324 H -0.14038 -0.98156 -3.12712 H -0.21766 0.51068 -2.06299 Add virtual bond connecting atoms C11 and C3 Dist= 4.21D+00. Add virtual bond connecting atoms C11 and H5 Dist= 4.44D+00. Add virtual bond connecting atoms H13 and C3 Dist= 4.44D+00. Add virtual bond connecting atoms H13 and H4 Dist= 4.47D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.21D+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(3,4) 1.0722 estimate D2E/DX2 ! ! R5 R(3,5) 1.074 estimate D2E/DX2 ! ! R6 R(3,11) 2.2259 Frozen ! ! R7 R(3,13) 2.3502 estimate D2E/DX2 ! ! R8 R(4,13) 2.3636 estimate D2E/DX2 ! ! R9 R(5,11) 2.3473 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) 2.2259 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(3,1,6) 124.3054 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.4197 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.1212 estimate D2E/DX2 ! ! A6 A(1,3,11) 94.5585 estimate D2E/DX2 ! ! A7 A(1,3,13) 83.4099 estimate D2E/DX2 ! ! A8 A(4,3,5) 117.4591 estimate D2E/DX2 ! ! A9 A(4,3,11) 92.4237 estimate D2E/DX2 ! ! A10 A(5,3,13) 109.6062 estimate D2E/DX2 ! ! A11 A(1,6,7) 121.4197 estimate D2E/DX2 ! ! A12 A(1,6,8) 121.1212 estimate D2E/DX2 ! ! A13 A(1,6,14) 92.0772 estimate D2E/DX2 ! ! A14 A(7,6,8) 117.4591 estimate D2E/DX2 ! ! A15 A(7,6,14) 94.8367 estimate D2E/DX2 ! ! A16 A(8,6,14) 82.9768 estimate D2E/DX2 ! ! A17 A(10,9,11) 117.8473 estimate D2E/DX2 ! ! A18 A(10,9,14) 117.8473 estimate D2E/DX2 ! ! A19 A(11,9,14) 124.3054 estimate D2E/DX2 ! ! A20 A(3,11,9) 92.0772 estimate D2E/DX2 ! ! A21 A(3,11,12) 94.8367 estimate D2E/DX2 ! ! A22 A(5,11,9) 81.031 estimate D2E/DX2 ! ! A23 A(5,11,12) 79.8664 estimate D2E/DX2 ! ! A24 A(5,11,13) 109.792 estimate D2E/DX2 ! ! A25 A(9,11,12) 121.4197 estimate D2E/DX2 ! ! A26 A(9,11,13) 121.1212 estimate D2E/DX2 ! ! A27 A(12,11,13) 117.4591 estimate D2E/DX2 ! ! A28 A(4,13,11) 85.094 estimate D2E/DX2 ! ! A29 A(6,14,9) 94.5585 estimate D2E/DX2 ! ! A30 A(6,14,15) 92.4237 estimate D2E/DX2 ! ! A31 A(6,14,16) 82.8156 estimate D2E/DX2 ! ! A32 A(9,14,15) 121.4197 estimate D2E/DX2 ! ! A33 A(9,14,16) 121.1212 estimate D2E/DX2 ! ! A34 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) -95.648 estimate D2E/DX2 ! ! D4 D(2,1,3,13) -71.0451 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) 84.352 estimate D2E/DX2 ! ! D8 D(6,1,3,13) 108.9549 estimate D2E/DX2 ! ! D9 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,6,14) 96.9512 estimate D2E/DX2 ! ! D12 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D13 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D14 D(3,1,6,14) -83.0488 estimate D2E/DX2 ! ! D15 D(1,3,11,9) -55.3435 estimate D2E/DX2 ! ! D16 D(1,3,11,12) -177.118 estimate D2E/DX2 ! ! D17 D(4,3,11,9) -177.133 estimate D2E/DX2 ! ! D18 D(4,3,11,12) 61.0925 estimate D2E/DX2 ! ! D19 D(1,6,14,9) 55.3435 estimate D2E/DX2 ! ! D20 D(1,6,14,15) 177.133 estimate D2E/DX2 ! ! D21 D(1,6,14,16) -65.4899 estimate D2E/DX2 ! ! D22 D(7,6,14,9) 177.118 estimate D2E/DX2 ! ! D23 D(7,6,14,15) -61.0925 estimate D2E/DX2 ! ! D24 D(7,6,14,16) 56.2847 estimate D2E/DX2 ! ! D25 D(8,6,14,9) -65.7631 estimate D2E/DX2 ! ! D26 D(8,6,14,15) 56.0264 estimate D2E/DX2 ! ! D27 D(8,6,14,16) 173.4035 estimate D2E/DX2 ! ! D28 D(10,9,11,3) -96.9512 estimate D2E/DX2 ! ! D29 D(10,9,11,5) -72.2334 estimate D2E/DX2 ! ! D30 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D31 D(10,9,11,13) 180.0 estimate D2E/DX2 ! ! D32 D(14,9,11,3) 83.0488 estimate D2E/DX2 ! ! D33 D(14,9,11,5) 107.7666 estimate D2E/DX2 ! ! D34 D(14,9,11,12) 180.0 estimate D2E/DX2 ! ! D35 D(14,9,11,13) 0.0 estimate D2E/DX2 ! ! D36 D(10,9,14,6) 95.648 estimate D2E/DX2 ! ! D37 D(10,9,14,15) 0.0 estimate D2E/DX2 ! ! D38 D(10,9,14,16) 180.0 estimate D2E/DX2 ! ! D39 D(11,9,14,6) -84.352 estimate D2E/DX2 ! ! D40 D(11,9,14,15) 180.0 estimate D2E/DX2 ! ! D41 D(11,9,14,16) 0.0 estimate D2E/DX2 ! ! D42 D(5,11,13,4) 18.9861 estimate D2E/DX2 ! ! D43 D(9,11,13,4) 110.3454 estimate D2E/DX2 ! ! D44 D(12,11,13,4) -69.6546 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 -1.318328 -0.466238 0.000000 2 1 0 -1.658565 0.531520 0.213840 3 6 0 -0.492094 -1.083059 0.930020 4 1 0 -0.199193 -0.586175 1.833891 5 1 0 -0.121910 -2.078408 0.769762 6 6 0 -1.734236 -1.052716 -1.187911 7 1 0 -2.373779 -0.533055 -1.873917 8 1 0 -1.426105 -2.046550 -1.453974 9 6 0 0.978754 -1.101495 -1.293224 10 1 0 1.318991 -2.099253 -1.507063 11 6 0 1.394662 -0.515017 -0.105313 12 1 0 2.034205 -1.034678 0.580693 13 1 0 1.086531 0.478817 0.160751 14 6 0 0.152520 -0.484675 -2.223244 15 1 0 -0.140381 -0.981558 -3.127115 16 1 0 -0.217664 0.510675 -2.062985 --------------------------------------------------------------------- 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 2.711561 3.448685 2.665810 3.381119 2.534113 10 H 3.448685 4.329932 3.201883 3.969416 2.694543 11 C 2.715471 3.243346 2.225855 2.511165 2.347325 12 H 3.449610 4.027916 2.550795 2.599948 2.402905 13 H 2.588883 2.746115 2.350167 2.363619 2.893203 14 C 2.665810 3.201883 3.273631 4.073616 3.401967 15 H 3.381119 3.969416 4.073616 4.977085 4.048342 16 H 2.534113 2.694543 3.401967 4.048342 3.838877 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 2.715471 3.449610 2.588883 0.000000 10 H 3.243346 4.027916 2.746115 1.075644 0.000000 11 C 3.354271 4.162863 3.481552 1.388549 2.116704 12 H 4.162863 5.070213 4.139747 2.151745 2.450220 13 H 3.481552 4.139747 3.911285 2.150126 3.079300 14 C 2.225855 2.550795 2.350167 1.388549 2.116704 15 H 2.511165 2.599948 2.363619 2.151745 2.450220 16 H 2.347325 2.402905 2.893203 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 CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148541 0.317629 0.646612 2 1 0 -1.488778 1.315387 0.860451 3 6 0 -0.322307 -0.299192 1.576632 4 1 0 -0.029406 0.197691 2.480503 5 1 0 0.047877 -1.294542 1.416373 6 6 0 -1.564449 -0.268849 -0.541299 7 1 0 -2.203992 0.250812 -1.227305 8 1 0 -1.256318 -1.262683 -0.807362 9 6 0 1.148541 -0.317629 -0.646612 10 1 0 1.488778 -1.315387 -0.860451 11 6 0 1.564449 0.268849 0.541299 12 1 0 2.203992 -0.250812 1.227305 13 1 0 1.256318 1.262683 0.807362 14 6 0 0.322307 0.299192 -1.576632 15 1 0 0.029406 -0.197691 -2.480503 16 1 0 -0.047877 1.294542 -1.416373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410763 3.9278582 2.4132190 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7683473047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.579688852 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0020 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17275 -11.17242 -11.16939 -11.16926 -11.15692 Alpha occ. eigenvalues -- -11.15662 -1.09488 -1.03023 -0.95024 -0.87358 Alpha occ. eigenvalues -- -0.76370 -0.75184 -0.65575 -0.64004 -0.61406 Alpha occ. eigenvalues -- -0.58203 -0.54017 -0.52018 -0.50553 -0.49909 Alpha occ. eigenvalues -- -0.47399 -0.30312 -0.27510 Alpha virt. eigenvalues -- 0.13016 0.18605 0.27050 0.27953 0.28535 Alpha virt. eigenvalues -- 0.29574 0.33005 0.34875 0.37052 0.37216 Alpha virt. eigenvalues -- 0.38672 0.39142 0.41953 0.52926 0.55633 Alpha virt. eigenvalues -- 0.57899 0.60198 0.88247 0.89689 0.91858 Alpha virt. eigenvalues -- 0.93506 0.97589 1.00955 1.03040 1.05609 Alpha virt. eigenvalues -- 1.05925 1.08276 1.11310 1.16711 1.17719 Alpha virt. eigenvalues -- 1.22202 1.29093 1.31452 1.31677 1.34551 Alpha virt. eigenvalues -- 1.36147 1.37159 1.41627 1.42163 1.42920 Alpha virt. eigenvalues -- 1.48769 1.55549 1.62109 1.63888 1.72213 Alpha virt. eigenvalues -- 1.76109 1.82355 2.10412 2.16904 2.27174 Alpha virt. eigenvalues -- 2.70568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311257 0.404366 0.451385 -0.046772 -0.050307 0.449312 2 H 0.404366 0.454456 -0.038475 -0.001295 0.001833 -0.038861 3 C 0.451385 -0.038475 5.350782 0.392258 0.400768 -0.092704 4 H -0.046772 -0.001295 0.392258 0.456928 -0.020579 0.002341 5 H -0.050307 0.001833 0.400768 -0.020579 0.455197 0.001638 6 C 0.449312 -0.038861 -0.092704 0.002341 0.001638 5.342331 7 H -0.046764 -0.001276 0.002333 -0.000045 0.000007 0.391640 8 H -0.049959 0.001827 0.001665 0.000005 0.001359 0.399603 9 C -0.066380 0.000427 -0.048679 0.000873 -0.006140 -0.041942 10 H 0.000427 0.000003 0.000279 -0.000008 0.000504 0.000263 11 C -0.041942 0.000263 0.049629 -0.005224 -0.015176 -0.012395 12 H 0.000857 -0.000006 -0.004452 -0.000347 -0.000620 0.000052 13 H -0.004985 0.000505 -0.014509 -0.000809 0.001104 0.000359 14 C -0.048679 0.000279 -0.015885 0.000097 0.000478 0.049629 15 H 0.000873 -0.000008 0.000097 0.000000 -0.000002 -0.005224 16 H -0.006140 0.000504 0.000478 -0.000002 0.000023 -0.015176 7 8 9 10 11 12 1 C -0.046764 -0.049959 -0.066380 0.000427 -0.041942 0.000857 2 H -0.001276 0.001827 0.000427 0.000003 0.000263 -0.000006 3 C 0.002333 0.001665 -0.048679 0.000279 0.049629 -0.004452 4 H -0.000045 0.000005 0.000873 -0.000008 -0.005224 -0.000347 5 H 0.000007 0.001359 -0.006140 0.000504 -0.015176 -0.000620 6 C 0.391640 0.399603 -0.041942 0.000263 -0.012395 0.000052 7 H 0.456203 -0.020622 0.000857 -0.000006 0.000052 0.000000 8 H -0.020622 0.453052 -0.004985 0.000505 0.000359 -0.000001 9 C 0.000857 -0.004985 5.311257 0.404366 0.449312 -0.046764 10 H -0.000006 0.000505 0.404366 0.454456 -0.038861 -0.001276 11 C 0.000052 0.000359 0.449312 -0.038861 5.342331 0.391640 12 H 0.000000 -0.000001 -0.046764 -0.001276 0.391640 0.456203 13 H -0.000001 0.000019 -0.049959 0.001827 0.399603 -0.020622 14 C -0.004452 -0.014509 0.451385 -0.038475 -0.092704 0.002333 15 H -0.000347 -0.000809 -0.046772 -0.001295 0.002341 -0.000045 16 H -0.000620 0.001104 -0.050307 0.001833 0.001638 0.000007 13 14 15 16 1 C -0.004985 -0.048679 0.000873 -0.006140 2 H 0.000505 0.000279 -0.000008 0.000504 3 C -0.014509 -0.015885 0.000097 0.000478 4 H -0.000809 0.000097 0.000000 -0.000002 5 H 0.001104 0.000478 -0.000002 0.000023 6 C 0.000359 0.049629 -0.005224 -0.015176 7 H -0.000001 -0.004452 -0.000347 -0.000620 8 H 0.000019 -0.014509 -0.000809 0.001104 9 C -0.049959 0.451385 -0.046772 -0.050307 10 H 0.001827 -0.038475 -0.001295 0.001833 11 C 0.399603 -0.092704 0.002341 0.001638 12 H -0.020622 0.002333 -0.000045 0.000007 13 H 0.453052 0.001665 0.000005 0.001359 14 C 0.001665 5.350782 0.392258 0.400768 15 H 0.000005 0.392258 0.456928 -0.020579 16 H 0.001359 0.400768 -0.020579 0.455197 Mulliken charges: 1 1 C -0.256547 2 H 0.215459 3 C -0.434971 4 H 0.222579 5 H 0.229914 6 C -0.430864 7 H 0.223042 8 H 0.231388 9 C -0.256547 10 H 0.215459 11 C -0.430864 12 H 0.223042 13 H 0.231388 14 C -0.434971 15 H 0.222579 16 H 0.229914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041089 3 C 0.017523 6 C 0.023566 9 C -0.041089 11 C 0.023566 14 C 0.017523 Electronic spatial extent (au): = 579.1798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1402 YY= -37.0298 ZZ= -37.9641 XY= -2.9300 XZ= 4.8954 YZ= 1.7613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7622 YY= 2.3483 ZZ= 1.4139 XY= -2.9300 XZ= 4.8954 YZ= 1.7613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.2270 YYYY= -90.3856 ZZZZ= -328.3544 XXXY= -15.3389 XXXZ= 22.9417 YYYX= -5.6189 YYYZ= 4.8509 ZZZX= 18.9017 ZZZY= 11.5118 XXYY= -76.4447 XXZZ= -120.8735 YYZZ= -71.4797 XXYZ= 1.9550 YYXZ= 2.4047 ZZXY= -5.0954 N-N= 2.297683473047D+02 E-N=-9.976819102378D+02 KE= 2.311275847306D+02 Symmetry AG KE= 1.141876871196D+02 Symmetry AU KE= 1.169398976110D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042312896 -0.025304368 0.025995127 2 1 0.000746261 0.000780949 -0.000507923 3 6 0.019453374 0.014658514 -0.030128870 4 1 -0.006967648 -0.003454187 0.003790654 5 1 -0.016814842 -0.003803371 0.011017663 6 6 0.039657576 0.014001087 0.000291977 7 1 -0.005300819 -0.002742562 0.003278720 8 1 -0.017399723 -0.003864104 0.009076432 9 6 0.042312896 0.025304368 -0.025995127 10 1 -0.000746261 -0.000780949 0.000507923 11 6 -0.039657576 -0.014001087 -0.000291977 12 1 0.005300819 0.002742562 -0.003278720 13 1 0.017399723 0.003864104 -0.009076432 14 6 -0.019453374 -0.014658514 0.030128870 15 1 0.006967648 0.003454187 -0.003790654 16 1 0.016814842 0.003803371 -0.011017663 ------------------------------------------------------------------- Cartesian Forces: Max 0.042312896 RMS 0.017461425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018110052 RMS 0.006199301 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 --- 0.01247 0.02240 0.02240 0.03059 0.03188 Eigenvalues --- 0.03440 0.03723 0.04562 0.05009 0.05653 Eigenvalues --- 0.05835 0.05939 0.06780 0.07676 0.08017 Eigenvalues --- 0.08182 0.08361 0.09409 0.09746 0.11261 Eigenvalues --- 0.12741 0.13789 0.16000 0.16000 0.16075 Eigenvalues --- 0.20961 0.31304 0.33884 0.34618 0.36526 Eigenvalues --- 0.36526 0.36731 0.36731 0.36950 0.36950 Eigenvalues --- 0.36950 0.41476 0.44413 0.47572 0.47572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.15303514D-02 EMin= 1.24715137D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04612554 RMS(Int)= 0.00472867 Iteration 2 RMS(Cart)= 0.00395456 RMS(Int)= 0.00222480 Iteration 3 RMS(Cart)= 0.00002277 RMS(Int)= 0.00222467 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00222467 Iteration 1 RMS(Cart)= 0.00010396 RMS(Int)= 0.00014672 Iteration 2 RMS(Cart)= 0.00005903 RMS(Int)= 0.00016372 Iteration 3 RMS(Cart)= 0.00003360 RMS(Int)= 0.00018581 Iteration 4 RMS(Cart)= 0.00001913 RMS(Int)= 0.00020113 Iteration 5 RMS(Cart)= 0.00001089 RMS(Int)= 0.00021053 Iteration 6 RMS(Cart)= 0.00000620 RMS(Int)= 0.00021607 Iteration 7 RMS(Cart)= 0.00000353 RMS(Int)= 0.00021929 Iteration 8 RMS(Cart)= 0.00000201 RMS(Int)= 0.00022113 Iteration 9 RMS(Cart)= 0.00000115 RMS(Int)= 0.00022219 Iteration 10 RMS(Cart)= 0.00000065 RMS(Int)= 0.00022279 ClnCor: largest displacement from symmetrization is 1.29D-01 for atom 13. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00039 0.00000 0.00098 0.00098 2.03365 R2 2.62398 -0.01811 0.00000 -0.03459 -0.03419 2.58978 R3 2.62398 -0.01616 0.00000 -0.03233 -0.03277 2.59121 R4 2.02621 -0.00185 0.00000 -0.00273 -0.00294 2.02327 R5 2.02953 -0.00450 0.00000 -0.01125 -0.01086 2.01867 R6 4.20626 0.00233 0.00000 0.00000 0.00001 4.20626 R7 4.44117 0.00366 0.00000 0.05766 0.05662 4.49779 R8 4.46659 0.00591 0.00000 0.10978 0.10896 4.57555 R9 4.43580 0.00800 0.00000 0.11379 0.11210 4.54790 R10 2.02621 -0.00027 0.00000 -0.00066 -0.00066 2.02555 R11 2.02953 -0.00366 0.00000 -0.00919 -0.00919 2.02035 R12 4.20626 0.01796 0.00000 0.00000 0.00000 4.20626 R13 2.03267 0.00039 0.00000 0.00098 0.00098 2.03365 R14 2.62398 -0.01514 0.00000 -0.02938 -0.02894 2.59503 R15 2.62398 -0.01652 0.00000 -0.03369 -0.03407 2.58990 R16 2.02621 -0.00027 0.00000 -0.00066 -0.00066 2.02555 R17 2.02953 -0.00410 0.00000 -0.01672 -0.01643 2.01310 R18 2.02621 -0.00031 0.00000 -0.00077 -0.00077 2.02544 R19 2.02953 -0.00391 0.00000 -0.00982 -0.00982 2.01972 A1 2.05682 0.00241 0.00000 0.01458 0.01407 2.07090 A2 2.05682 0.00227 0.00000 0.01383 0.01329 2.07011 A3 2.16954 -0.00468 0.00000 -0.02841 -0.03310 2.13644 A4 2.11917 -0.00262 0.00000 -0.01838 -0.02078 2.09839 A5 2.11396 0.00206 0.00000 0.01448 0.01001 2.12398 A6 1.65036 0.00391 0.00000 0.04027 0.04173 1.69209 A7 1.45578 0.00412 0.00000 0.03688 0.03874 1.49452 A8 2.05005 0.00055 0.00000 0.00391 0.00087 2.05092 A9 1.61310 0.00178 0.00000 0.02872 0.02909 1.64219 A10 1.91299 0.00245 0.00000 0.05264 0.05251 1.96550 A11 2.11917 -0.00216 0.00000 -0.00537 -0.01033 2.10884 A12 2.11396 0.00255 0.00000 0.00917 -0.00087 2.11309 A13 1.60705 0.00402 0.00000 0.06665 0.06766 1.67471 A14 2.05005 -0.00039 0.00000 -0.00380 -0.01056 2.03949 A15 1.65521 0.00340 0.00000 0.03856 0.03774 1.69295 A16 1.44822 0.00801 0.00000 0.08928 0.08885 1.53707 A17 2.05682 0.00155 0.00000 0.01158 0.01124 2.06807 A18 2.05682 0.00169 0.00000 0.01232 0.01191 2.06873 A19 2.16954 -0.00324 0.00000 -0.02390 -0.02831 2.14123 A20 1.60705 0.00617 0.00000 0.06040 0.06088 1.66793 A21 1.65521 0.00085 0.00000 0.01913 0.01923 1.67445 A22 1.41426 0.00577 0.00000 0.05465 0.05595 1.47021 A23 1.39393 0.00162 0.00000 0.02585 0.02619 1.42012 A24 1.91623 -0.00032 0.00000 0.02110 0.02050 1.93673 A25 2.11917 -0.00244 0.00000 -0.01619 -0.01817 2.10101 A26 2.11396 0.00386 0.00000 0.02378 0.02033 2.13429 A27 2.05005 -0.00142 0.00000 -0.00759 -0.00948 2.04057 A28 1.48517 0.00027 0.00000 -0.02272 -0.02249 1.46268 A29 1.65036 -0.00024 0.00000 0.04280 0.04370 1.69406 A30 1.61310 0.00753 0.00000 0.06070 0.05979 1.67288 A31 1.44540 0.00826 0.00000 0.09123 0.09084 1.53625 A32 2.11917 -0.00210 0.00000 -0.00486 -0.00973 2.10944 A33 2.11396 0.00221 0.00000 0.01015 0.00169 2.11566 A34 2.05005 -0.00012 0.00000 -0.00529 -0.01358 2.03646 D1 0.00000 0.00571 0.00000 0.07623 0.07642 0.07642 D2 -3.14159 -0.00540 0.00000 -0.07648 -0.07807 3.06353 D3 -1.66937 0.00154 0.00000 0.01989 0.02018 -1.64919 D4 -1.23997 0.00011 0.00000 0.00848 0.00925 -1.23072 D5 -3.14159 -0.00179 0.00000 -0.04104 -0.04016 3.10144 D6 0.00000 -0.01290 0.00000 -0.19375 -0.19464 -0.19464 D7 1.47222 -0.00596 0.00000 -0.09738 -0.09639 1.37583 D8 1.90162 -0.00739 0.00000 -0.10879 -0.10732 1.79430 D9 0.00000 -0.00810 0.00000 -0.10863 -0.10813 -0.10813 D10 3.14159 0.00986 0.00000 0.12172 0.12150 -3.02009 D11 1.69212 -0.00184 0.00000 -0.02253 -0.02308 1.66904 D12 3.14159 -0.00060 0.00000 0.00863 0.00839 -3.13320 D13 0.00000 0.01736 0.00000 0.23899 0.23802 0.23802 D14 -1.44948 0.00566 0.00000 0.09474 0.09344 -1.35603 D15 -0.96593 -0.00305 0.00000 -0.02336 -0.02288 -0.98880 D16 -3.09129 -0.00142 0.00000 -0.01623 -0.01631 -3.10760 D17 -3.09155 -0.00101 0.00000 -0.01227 -0.01161 -3.10317 D18 1.06626 0.00061 0.00000 -0.00514 -0.00505 1.06121 D19 0.96593 0.00333 0.00000 0.00564 0.00488 0.97081 D20 3.09155 0.00210 0.00000 0.01227 0.01136 3.10291 D21 -1.14301 0.00093 0.00000 -0.00196 -0.00183 -1.14484 D22 3.09129 0.00197 0.00000 0.01202 0.01117 3.10246 D23 -1.06626 0.00074 0.00000 0.01865 0.01764 -1.04862 D24 0.98235 -0.00043 0.00000 0.00442 0.00446 0.98681 D25 -1.14778 0.00151 0.00000 0.00737 0.00599 -1.14179 D26 0.97784 0.00027 0.00000 0.01401 0.01247 0.99031 D27 3.02646 -0.00089 0.00000 -0.00022 -0.00072 3.02575 D28 -1.69212 0.00216 0.00000 0.02348 0.02393 -1.66819 D29 -1.26071 -0.00015 0.00000 0.00628 0.00732 -1.25339 D30 0.00000 0.00671 0.00000 0.08165 0.08117 0.08117 D31 3.14159 -0.00325 0.00000 -0.05092 -0.05262 3.08897 D32 1.44948 -0.00491 0.00000 -0.08794 -0.08675 1.36272 D33 1.88088 -0.00723 0.00000 -0.10515 -0.10336 1.77752 D34 3.14159 -0.00036 0.00000 -0.02977 -0.02951 3.11208 D35 0.00000 -0.01033 0.00000 -0.16234 -0.16330 -0.16330 D36 1.66937 0.00078 0.00000 -0.00397 -0.00479 1.66458 D37 0.00000 -0.00767 0.00000 -0.10154 -0.10111 -0.10111 D38 3.14159 0.01033 0.00000 0.12845 0.12818 -3.01342 D39 -1.47222 0.00785 0.00000 0.10745 0.10593 -1.36629 D40 3.14159 -0.00059 0.00000 0.00988 0.00961 -3.13198 D41 0.00000 0.01741 0.00000 0.23987 0.23890 0.23890 D42 0.33137 -0.00218 0.00000 -0.01213 -0.01241 0.31895 D43 1.92589 0.00614 0.00000 0.07673 0.07902 2.00491 D44 -1.21570 -0.00344 0.00000 -0.05077 -0.05039 -1.26610 Item Value Threshold Converged? Maximum Force 0.017958 0.000450 NO RMS Force 0.005955 0.000300 NO Maximum Displacement 0.195206 0.001800 NO RMS Displacement 0.048784 0.001200 NO Predicted change in Energy=-2.204091D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371685 -0.477880 0.041925 2 1 0 -1.711753 0.519790 0.259018 3 6 0 -0.506276 -1.081980 0.916152 4 1 0 -0.234514 -0.593794 1.829473 5 1 0 -0.193184 -2.094981 0.786045 6 6 0 -1.714084 -1.041183 -1.160435 7 1 0 -2.387845 -0.542626 -1.828571 8 1 0 -1.493177 -2.065461 -1.372738 9 6 0 1.033785 -1.087136 -1.333575 10 1 0 1.382485 -2.082879 -1.545770 11 6 0 1.374053 -0.516066 -0.131966 12 1 0 2.034188 -1.024565 0.542250 13 1 0 1.101748 0.482292 0.120959 14 6 0 0.168062 -0.494887 -2.215666 15 1 0 -0.084029 -0.971061 -3.142220 16 1 0 -0.114366 0.530550 -2.110670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076161 0.000000 3 C 1.370454 2.109660 0.000000 4 H 2.121773 2.426650 1.070670 0.000000 5 H 2.134853 3.069338 1.068235 1.828663 0.000000 6 C 1.371210 2.109855 2.402640 3.365833 2.685593 7 H 2.129678 2.438003 3.371158 4.245083 3.750008 8 H 2.129894 3.064952 2.679595 3.742217 2.520158 9 C 2.837160 3.557604 2.726369 3.443376 2.648395 10 H 3.561214 4.427805 3.260411 4.027942 2.814292 11 C 2.751503 3.278424 2.225859 2.537867 2.406647 12 H 3.485565 4.061691 2.568474 2.643769 2.483227 13 H 2.654439 2.817136 2.380130 2.421276 2.959988 14 C 2.732732 3.269149 3.256946 4.066325 3.420683 15 H 3.469880 4.054695 4.081787 4.988257 4.087344 16 H 2.689135 2.857829 3.451884 4.099184 3.910318 6 7 8 9 10 6 C 0.000000 7 H 1.071876 0.000000 8 H 1.069121 1.824073 0.000000 9 C 2.753702 3.499866 2.710016 0.000000 10 H 3.289735 4.082614 2.880915 1.076161 0.000000 11 C 3.296982 4.126869 3.487284 1.373233 2.110407 12 H 4.116911 5.040579 4.146438 2.126838 2.429933 13 H 3.448457 4.126546 3.931388 2.140886 3.071954 14 C 2.225854 2.585494 2.436585 1.370518 2.108389 15 H 2.566997 2.686410 2.512862 2.129361 2.436279 16 H 2.435650 2.529821 3.030666 2.130501 3.064259 11 12 13 14 15 11 C 0.000000 12 H 1.071876 0.000000 13 H 1.065289 1.821415 0.000000 14 C 2.407627 3.371808 2.699345 0.000000 15 H 3.375597 4.250297 3.763860 1.071818 0.000000 16 H 2.688134 3.751353 2.541934 1.068789 1.822046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] 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 -1.378823 -0.121978 0.311805 2 1 0 -1.774932 -0.165973 1.311447 3 6 0 -0.958292 -1.284246 -0.280166 4 1 0 -1.089934 -2.221966 0.219520 5 1 0 -0.622992 -1.308269 -1.294130 6 6 0 -1.191273 1.107033 -0.266617 7 1 0 -1.523780 2.000889 0.222646 8 1 0 -0.905584 1.195995 -1.293012 9 6 0 1.378834 0.119336 -0.309942 10 1 0 1.780757 0.155305 -1.307582 11 6 0 1.189686 -1.108014 0.276235 12 1 0 1.507239 -2.001839 -0.222920 13 1 0 0.840261 -1.212798 1.277115 14 6 0 0.961251 1.288744 0.270084 15 1 0 1.116331 2.230441 -0.217718 16 1 0 0.664332 1.322968 1.296231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5847769 3.7746773 2.3877939 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 229.7397688452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.694926 -0.686963 0.151005 0.149525 Ang= -91.96 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=4724575. 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) = -231.602688276 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0013 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 -0.022625017 -0.009076575 0.015577908 2 1 0.001279141 0.000093317 -0.000565412 3 6 0.021665689 0.011150457 -0.009755224 4 1 -0.003349715 -0.003913347 0.005158006 5 1 -0.009944905 -0.005033954 0.006767752 6 6 0.021139842 0.008145946 -0.016218819 7 1 -0.003381712 -0.002045395 0.000535481 8 1 -0.008574257 -0.003837569 0.003999652 9 6 0.026164946 0.010293944 -0.010494055 10 1 -0.000854470 -0.000029104 0.000912970 11 6 -0.022203742 -0.015230934 0.011620392 12 1 0.004464502 0.002888489 -0.000638221 13 1 0.010971385 0.008183715 -0.006674254 14 6 -0.025707445 -0.007759034 0.007910384 15 1 0.003083671 0.002151089 -0.003001534 16 1 0.007872087 0.004018953 -0.005135027 ------------------------------------------------------------------- Cartesian Forces: Max 0.026164946 RMS 0.010783456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008401926 RMS 0.002827303 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.30D-02 DEPred=-2.20D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 5.0454D-01 1.9135D+00 Trust test= 1.04D+00 RLast= 6.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01200 0.02240 0.02247 0.02672 0.03085 Eigenvalues --- 0.03409 0.03693 0.04675 0.04959 0.05732 Eigenvalues --- 0.05837 0.06175 0.06734 0.07506 0.08032 Eigenvalues --- 0.08131 0.08736 0.08767 0.09840 0.11449 Eigenvalues --- 0.13360 0.13948 0.15832 0.15890 0.16003 Eigenvalues --- 0.20688 0.31091 0.33821 0.34650 0.36526 Eigenvalues --- 0.36528 0.36731 0.36822 0.36950 0.36950 Eigenvalues --- 0.36981 0.42033 0.44463 0.47571 0.53898 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.60198484D-03 EMin= 1.19964798D-02 Quartic linear search produced a step of 0.76045. Iteration 1 RMS(Cart)= 0.04785249 RMS(Int)= 0.00658424 Iteration 2 RMS(Cart)= 0.00399466 RMS(Int)= 0.00413801 Iteration 3 RMS(Cart)= 0.00003281 RMS(Int)= 0.00413788 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00413788 Iteration 1 RMS(Cart)= 0.00010235 RMS(Int)= 0.00013514 Iteration 2 RMS(Cart)= 0.00005486 RMS(Int)= 0.00015082 Iteration 3 RMS(Cart)= 0.00003089 RMS(Int)= 0.00017097 Iteration 4 RMS(Cart)= 0.00001743 RMS(Int)= 0.00018481 Iteration 5 RMS(Cart)= 0.00000984 RMS(Int)= 0.00019322 Iteration 6 RMS(Cart)= 0.00000556 RMS(Int)= 0.00019814 Iteration 7 RMS(Cart)= 0.00000314 RMS(Int)= 0.00020096 Iteration 8 RMS(Cart)= 0.00000177 RMS(Int)= 0.00020257 Iteration 9 RMS(Cart)= 0.00000100 RMS(Int)= 0.00020349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03365 -0.00043 0.00074 -0.00261 -0.00186 2.03178 R2 2.58978 0.00380 -0.02600 0.03621 0.01082 2.60060 R3 2.59121 0.00713 -0.02492 0.04609 0.02069 2.61190 R4 2.02327 0.00075 -0.00224 0.00792 0.00564 2.02891 R5 2.01867 0.00007 -0.00826 0.00719 -0.00023 2.01844 R6 4.20626 -0.00260 0.00001 0.00000 0.00000 4.20627 R7 4.49779 0.00172 0.04306 0.06847 0.11133 4.60913 R8 4.57555 0.00427 0.08286 0.10741 0.18921 4.76476 R9 4.54790 0.00401 0.08525 0.08371 0.16710 4.71501 R10 2.02555 0.00084 -0.00050 0.00423 0.00373 2.02928 R11 2.02035 0.00111 -0.00699 0.01100 0.00401 2.02436 R12 4.20626 0.00049 0.00000 0.00000 0.00000 4.20625 R13 2.03365 -0.00043 0.00074 -0.00260 -0.00186 2.03179 R14 2.59503 0.00226 -0.02201 0.02621 0.00468 2.59972 R15 2.58990 0.00758 -0.02591 0.04728 0.02076 2.61066 R16 2.02555 0.00098 -0.00050 0.00485 0.00435 2.02990 R17 2.01310 0.00156 -0.01249 0.01182 -0.00057 2.01253 R18 2.02544 0.00091 -0.00059 0.00463 0.00405 2.02949 R19 2.01972 0.00127 -0.00746 0.01214 0.00467 2.02439 A1 2.07090 -0.00047 0.01070 -0.01796 -0.00871 2.06219 A2 2.07011 -0.00024 0.01011 -0.01426 -0.00578 2.06433 A3 2.13644 0.00034 -0.02517 0.02834 -0.00518 2.13125 A4 2.09839 0.00076 -0.01580 0.02234 0.00029 2.09868 A5 2.12398 -0.00078 0.00761 -0.01916 -0.02222 2.10176 A6 1.69209 0.00144 0.03173 0.01063 0.04354 1.73563 A7 1.49452 0.00179 0.02946 0.02278 0.05458 1.54910 A8 2.05092 -0.00098 0.00066 -0.01505 -0.02366 2.02726 A9 1.64219 0.00163 0.02212 0.02248 0.04455 1.68674 A10 1.96550 0.00360 0.03993 0.03945 0.07948 2.04498 A11 2.10884 0.00012 -0.00786 0.01173 -0.00441 2.10443 A12 2.11309 -0.00091 -0.00066 -0.01543 -0.03306 2.08004 A13 1.67471 0.00111 0.05145 0.00231 0.05478 1.72949 A14 2.03949 -0.00092 -0.00803 -0.00693 -0.02752 2.01196 A15 1.69295 0.00143 0.02870 0.01034 0.03794 1.73089 A16 1.53707 0.00514 0.06756 0.03418 0.10247 1.63954 A17 2.06807 -0.00097 0.00855 -0.01894 -0.01127 2.05680 A18 2.06873 -0.00017 0.00906 -0.01022 -0.00242 2.06631 A19 2.14123 0.00082 -0.02153 0.02564 -0.00401 2.13721 A20 1.66793 0.00271 0.04630 0.01796 0.06463 1.73257 A21 1.67445 0.00114 0.01463 0.01786 0.03224 1.70669 A22 1.47021 0.00312 0.04255 0.03299 0.07743 1.54764 A23 1.42012 0.00133 0.01991 0.01761 0.03805 1.45816 A24 1.93673 0.00149 0.01559 0.02745 0.04221 1.97894 A25 2.10101 0.00085 -0.01382 0.02218 0.00284 2.10385 A26 2.13429 -0.00022 0.01546 -0.02173 -0.01486 2.11943 A27 2.04057 -0.00140 -0.00721 -0.00993 -0.02333 2.01724 A28 1.46268 -0.00183 -0.01710 -0.03023 -0.04735 1.41534 A29 1.69406 0.00010 0.03323 0.00508 0.03905 1.73310 A30 1.67288 0.00296 0.04546 0.01577 0.05994 1.73282 A31 1.53625 0.00492 0.06908 0.02996 0.09967 1.63592 A32 2.10944 -0.00003 -0.00740 0.00982 -0.00608 2.10336 A33 2.11566 -0.00103 0.00129 -0.01832 -0.03160 2.08406 A34 2.03646 -0.00070 -0.01033 -0.00294 -0.02840 2.00807 D1 0.07642 0.00344 0.05811 0.04642 0.10397 0.18039 D2 3.06353 -0.00431 -0.05937 -0.04687 -0.10665 2.95687 D3 -1.64919 0.00048 0.01535 0.00870 0.02388 -1.62531 D4 -1.23072 0.00097 0.00703 0.01107 0.01843 -1.21229 D5 3.10144 -0.00033 -0.03054 0.00600 -0.02401 3.07742 D6 -0.19464 -0.00808 -0.14801 -0.08729 -0.23464 -0.42928 D7 1.37583 -0.00329 -0.07330 -0.03172 -0.10410 1.27172 D8 1.79430 -0.00280 -0.08161 -0.02935 -0.10956 1.68474 D9 -0.10813 -0.00440 -0.08223 -0.04522 -0.12557 -0.23370 D10 -3.02009 0.00462 0.09239 0.01092 0.10060 -2.91950 D11 1.66904 -0.00198 -0.01755 -0.02877 -0.04599 1.62304 D12 -3.13320 -0.00062 0.00638 -0.00458 0.00275 -3.13045 D13 0.23802 0.00840 0.18100 0.05155 0.22892 0.46694 D14 -1.35603 0.00181 0.07106 0.01187 0.08233 -1.27370 D15 -0.98880 0.00171 -0.01740 0.04976 0.03324 -0.95557 D16 -3.10760 0.00015 -0.01240 0.02069 0.00844 -3.09917 D17 -3.10317 0.00041 -0.00883 0.02113 0.01413 -3.08904 D18 1.06121 -0.00115 -0.00384 -0.00794 -0.01067 1.05054 D19 0.97081 -0.00061 0.00371 -0.01315 -0.01005 0.96075 D20 3.10291 0.00000 0.00864 0.00128 0.00873 3.11164 D21 -1.14484 -0.00019 -0.00139 0.00143 0.00043 -1.14441 D22 3.10246 0.00003 0.00849 0.00147 0.00865 3.11111 D23 -1.04862 0.00064 0.01342 0.01589 0.02743 -1.02119 D24 0.98681 0.00045 0.00339 0.01605 0.01913 1.00594 D25 -1.14179 -0.00024 0.00456 -0.00114 0.00132 -1.14048 D26 0.99031 0.00037 0.00948 0.01328 0.02010 1.01041 D27 3.02575 0.00018 -0.00054 0.01343 0.01180 3.03754 D28 -1.66819 0.00059 0.01819 0.00495 0.02288 -1.64531 D29 -1.25339 0.00044 0.00557 0.00540 0.01132 -1.24207 D30 0.08117 0.00376 0.06173 0.04152 0.10286 0.18403 D31 3.08897 -0.00330 -0.04002 -0.04538 -0.08669 3.00228 D32 1.36272 -0.00289 -0.06597 -0.03339 -0.09842 1.26430 D33 1.77752 -0.00304 -0.07860 -0.03294 -0.10998 1.66754 D34 3.11208 0.00028 -0.02244 0.00319 -0.01845 3.09364 D35 -0.16330 -0.00677 -0.12418 -0.08371 -0.20799 -0.37129 D36 1.66458 -0.00087 -0.00364 -0.02195 -0.02597 1.63861 D37 -0.10111 -0.00444 -0.07689 -0.04634 -0.12139 -0.22250 D38 -3.01342 0.00485 0.09747 0.01380 0.10843 -2.90498 D39 -1.36629 0.00266 0.08055 0.01692 0.09649 -1.26980 D40 -3.13198 -0.00092 0.00731 -0.00746 0.00107 -3.13091 D41 0.23890 0.00837 0.18167 0.05267 0.23090 0.46979 D42 0.31895 -0.00073 -0.00944 -0.01385 -0.02410 0.29485 D43 2.00491 0.00414 0.06009 0.03671 0.09768 2.10260 D44 -1.26610 -0.00252 -0.03832 -0.04497 -0.08114 -1.34724 Item Value Threshold Converged? Maximum Force 0.008487 0.000450 NO RMS Force 0.002827 0.000300 NO Maximum Displacement 0.162166 0.001800 NO RMS Displacement 0.050090 0.001200 NO Predicted change in Energy=-1.034970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422752 -0.502024 0.076256 2 1 0 -1.753679 0.499756 0.283436 3 6 0 -0.505972 -1.072547 0.929414 4 1 0 -0.263016 -0.595175 1.859910 5 1 0 -0.278552 -2.113930 0.861065 6 6 0 -1.709255 -1.043163 -1.162875 7 1 0 -2.421853 -0.571671 -1.813297 8 1 0 -1.574685 -2.094637 -1.317330 9 6 0 1.085824 -1.061305 -1.372649 10 1 0 1.432359 -2.056973 -1.583760 11 6 0 1.371469 -0.530156 -0.136176 12 1 0 2.060944 -1.023194 0.523665 13 1 0 1.168029 0.490370 0.090396 14 6 0 0.164599 -0.490874 -2.229681 15 1 0 -0.041503 -0.937469 -3.184386 16 1 0 -0.028551 0.561127 -2.169779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075174 0.000000 3 C 1.376177 2.108601 0.000000 4 H 2.129574 2.430272 1.073654 0.000000 5 H 2.126819 3.056306 1.068115 1.817841 0.000000 6 C 1.382158 2.115275 2.413800 3.380759 2.699961 7 H 2.138565 2.447591 3.382890 4.260701 3.758259 8 H 2.121693 3.053746 2.689735 3.750162 2.534904 9 C 2.950437 3.638998 2.798828 3.533565 2.821173 10 H 3.650367 4.491561 3.322990 4.107312 2.984565 11 C 2.802426 3.317128 2.225860 2.580722 2.495074 12 H 3.550766 4.114418 2.599255 2.714690 2.603226 13 H 2.774382 2.928093 2.439045 2.521404 3.077158 14 C 2.799492 3.313139 3.281447 4.113209 3.519006 15 H 3.567807 4.125888 4.142141 5.060747 4.219707 16 H 2.849345 2.999683 3.535792 4.198858 4.050240 6 7 8 9 10 6 C 0.000000 7 H 1.073847 0.000000 8 H 1.071244 1.811933 0.000000 9 C 2.802998 3.568993 2.854670 0.000000 10 H 3.327866 4.136878 3.019059 1.075178 0.000000 11 C 3.287574 4.147740 3.538721 1.375710 2.104846 12 H 4.130281 5.075504 4.213675 2.132679 2.430033 13 H 3.493018 4.199908 4.023237 2.134233 3.059676 14 C 2.225854 2.621000 2.535656 1.381503 2.115915 15 H 2.622798 2.771238 2.678728 2.137426 2.446949 16 H 2.532265 2.671742 3.189088 2.123567 3.054853 11 12 13 14 15 11 C 0.000000 12 H 1.074176 0.000000 13 H 1.064986 1.809944 0.000000 14 C 2.416783 3.385322 2.711543 0.000000 15 H 3.384373 4.263482 3.771722 1.073959 0.000000 16 H 2.699351 3.759084 2.558359 1.071261 1.809803 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 -1.442964 -0.009776 0.304475 2 1 0 -1.817147 -0.013068 1.312431 3 6 0 -1.073765 -1.211644 -0.255051 4 1 0 -1.312602 -2.134354 0.239211 5 1 0 -0.858612 -1.278789 -1.299115 6 6 0 -1.091175 1.202089 -0.259429 7 1 0 -1.383965 2.125602 0.203763 8 1 0 -0.914633 1.255449 -1.314678 9 6 0 1.444670 0.008532 -0.300760 10 1 0 1.834470 0.007648 -1.302790 11 6 0 1.093285 -1.200739 0.253110 12 1 0 1.360974 -2.121372 -0.231279 13 1 0 0.820824 -1.283399 1.279329 14 6 0 1.073508 1.215957 0.258627 15 1 0 1.356821 2.142031 -0.205602 16 1 0 0.892509 1.273735 1.312904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5673525 3.6271434 2.3144234 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 227.4997119767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999118 0.001331 -0.002933 0.041874 Ang= 4.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613043300 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001344025 -0.000611421 0.002860500 2 1 0.000361368 0.000875686 -0.000386796 3 6 0.008808127 0.005571563 -0.006109740 4 1 -0.001785364 -0.001916532 0.001429048 5 1 -0.001379144 -0.003335806 0.001681633 6 6 0.013666544 0.003466969 -0.008470690 7 1 -0.000263861 0.000143667 0.000532059 8 1 -0.000241658 -0.001239654 -0.001114442 9 6 0.004952422 0.001197953 0.000437299 10 1 -0.000435698 -0.000704113 -0.000289740 11 6 -0.012510478 -0.008620948 0.006936624 12 1 0.001319326 0.000961036 -0.001215785 13 1 0.004055977 0.006645734 -0.003040756 14 6 -0.015321256 -0.003219891 0.006970838 15 1 0.000663656 -0.000362349 0.000114856 16 1 -0.000545937 0.001148106 -0.000334907 ------------------------------------------------------------------- Cartesian Forces: Max 0.015321256 RMS 0.004855781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014244184 RMS 0.001857798 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.04D-02 DEPred=-1.03D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-01 DXNew= 8.4853D-01 2.1752D+00 Trust test= 1.00D+00 RLast= 7.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01160 0.02242 0.02267 0.02451 0.03035 Eigenvalues --- 0.03411 0.04099 0.04824 0.04969 0.05784 Eigenvalues --- 0.06217 0.06374 0.06846 0.07407 0.07787 Eigenvalues --- 0.07969 0.08324 0.09202 0.09820 0.11594 Eigenvalues --- 0.13540 0.14015 0.15498 0.15576 0.15727 Eigenvalues --- 0.20525 0.30656 0.33694 0.34597 0.36526 Eigenvalues --- 0.36539 0.36731 0.36828 0.36950 0.36950 Eigenvalues --- 0.36979 0.42485 0.44650 0.47571 0.53537 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.66945756D-04 EMin= 1.15984968D-02 Quartic linear search produced a step of 0.16594. Iteration 1 RMS(Cart)= 0.01455015 RMS(Int)= 0.00060121 Iteration 2 RMS(Cart)= 0.00022598 RMS(Int)= 0.00054445 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00054445 Iteration 1 RMS(Cart)= 0.00001108 RMS(Int)= 0.00001173 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00001308 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00001479 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00001596 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03178 0.00063 -0.00031 0.00220 0.00189 2.03367 R2 2.60060 -0.00023 0.00179 -0.00280 -0.00098 2.59962 R3 2.61190 0.00180 0.00343 0.00177 0.00522 2.61712 R4 2.02891 0.00007 0.00094 -0.00053 0.00037 2.02928 R5 2.01844 0.00264 -0.00004 0.00635 0.00643 2.02488 R6 4.20627 -0.00580 0.00000 0.00000 -0.00002 4.20625 R7 4.60913 -0.00027 0.01847 0.04603 0.06468 4.67381 R8 4.76476 0.00145 0.03140 0.05880 0.09032 4.85508 R9 4.71501 -0.00080 0.02773 0.02553 0.05325 4.76826 R10 2.02928 -0.00008 0.00062 -0.00061 0.00001 2.02929 R11 2.02436 0.00135 0.00067 0.00367 0.00433 2.02869 R12 4.20625 -0.01424 0.00000 0.00000 0.00000 4.20626 R13 2.03179 0.00057 -0.00031 0.00200 0.00169 2.03349 R14 2.59972 -0.00054 0.00078 -0.00262 -0.00186 2.59785 R15 2.61066 0.00223 0.00344 0.00302 0.00644 2.61710 R16 2.02990 -0.00034 0.00072 -0.00147 -0.00075 2.02914 R17 2.01253 0.00352 -0.00010 0.00988 0.00974 2.02227 R18 2.02949 -0.00008 0.00067 -0.00062 0.00005 2.02953 R19 2.02439 0.00121 0.00078 0.00315 0.00393 2.02832 A1 2.06219 0.00022 -0.00145 0.00113 -0.00054 2.06165 A2 2.06433 -0.00051 -0.00096 -0.00239 -0.00359 2.06075 A3 2.13125 0.00022 -0.00086 0.00096 -0.00085 2.13041 A4 2.09868 -0.00007 0.00005 -0.00376 -0.00478 2.09390 A5 2.10176 0.00004 -0.00369 0.00105 -0.00427 2.09749 A6 1.73563 -0.00085 0.00723 -0.00147 0.00568 1.74131 A7 1.54910 -0.00128 0.00906 0.00288 0.01215 1.56125 A8 2.02726 -0.00076 -0.00393 -0.00528 -0.01102 2.01623 A9 1.68674 0.00132 0.00739 0.01188 0.01914 1.70589 A10 2.04498 0.00270 0.01319 0.00963 0.02271 2.06768 A11 2.10443 -0.00045 -0.00073 -0.00869 -0.01022 2.09422 A12 2.08004 0.00050 -0.00549 0.01523 0.00817 2.08821 A13 1.72949 0.00048 0.00909 -0.00770 0.00139 1.73089 A14 2.01196 -0.00018 -0.00457 0.00089 -0.00496 2.00700 A15 1.73089 -0.00046 0.00630 -0.00221 0.00407 1.73496 A16 1.63954 0.00029 0.01700 -0.00626 0.01094 1.65047 A17 2.05680 0.00084 -0.00187 0.00459 0.00255 2.05934 A18 2.06631 -0.00048 -0.00040 -0.00376 -0.00433 2.06199 A19 2.13721 -0.00044 -0.00067 -0.00167 -0.00332 2.13389 A20 1.73257 -0.00033 0.01073 0.00240 0.01316 1.74573 A21 1.70669 0.00086 0.00535 0.01064 0.01598 1.72267 A22 1.54764 -0.00039 0.01285 0.00846 0.02147 1.56911 A23 1.45816 0.00032 0.00631 0.00522 0.01179 1.46995 A24 1.97894 0.00257 0.00700 0.02081 0.02768 2.00662 A25 2.10385 0.00006 0.00047 -0.00388 -0.00468 2.09917 A26 2.11943 -0.00081 -0.00247 -0.00686 -0.01091 2.10852 A27 2.01724 0.00001 -0.00387 -0.00023 -0.00586 2.01138 A28 1.41534 -0.00267 -0.00786 -0.01848 -0.02641 1.38892 A29 1.73310 0.00073 0.00648 -0.00444 0.00207 1.73518 A30 1.73282 -0.00046 0.00995 -0.00281 0.00716 1.73999 A31 1.63592 0.00014 0.01654 -0.00723 0.00942 1.64534 A32 2.10336 -0.00048 -0.00101 -0.00850 -0.01037 2.09299 A33 2.08406 0.00022 -0.00524 0.01128 0.00466 2.08872 A34 2.00807 0.00008 -0.00471 0.00389 -0.00237 2.00570 D1 0.18039 0.00079 0.01725 0.01579 0.03275 0.21314 D2 2.95687 -0.00187 -0.01770 -0.01061 -0.02802 2.92885 D3 -1.62531 -0.00023 0.00396 0.00366 0.00768 -1.61763 D4 -1.21229 0.00054 0.00306 0.00328 0.00621 -1.20608 D5 3.07742 0.00039 -0.00398 0.01404 0.00980 3.08722 D6 -0.42928 -0.00227 -0.03893 -0.01237 -0.05098 -0.48025 D7 1.27172 -0.00063 -0.01727 0.00190 -0.01528 1.25645 D8 1.68474 0.00014 -0.01818 0.00152 -0.01674 1.66800 D9 -0.23370 -0.00071 -0.02084 -0.00459 -0.02521 -0.25891 D10 -2.91950 -0.00035 0.01669 -0.02332 -0.00697 -2.92647 D11 1.62304 -0.00110 -0.00763 -0.01533 -0.02285 1.60019 D12 -3.13045 -0.00041 0.00046 -0.00330 -0.00268 -3.13312 D13 0.46694 -0.00005 0.03799 -0.02203 0.01556 0.48250 D14 -1.27370 -0.00080 0.01366 -0.01404 -0.00032 -1.27402 D15 -0.95557 0.00021 0.00552 0.01125 0.01676 -0.93881 D16 -3.09917 -0.00001 0.00140 0.01166 0.01323 -3.08594 D17 -3.08904 0.00013 0.00234 0.01232 0.01494 -3.07410 D18 1.05054 -0.00009 -0.00177 0.01273 0.01141 1.06196 D19 0.96075 0.00044 -0.00167 0.01544 0.01380 0.97455 D20 3.11164 0.00002 0.00145 0.00425 0.00563 3.11728 D21 -1.14441 0.00006 0.00007 0.00626 0.00643 -1.13798 D22 3.11111 -0.00003 0.00144 0.00332 0.00464 3.11575 D23 -1.02119 -0.00045 0.00455 -0.00787 -0.00353 -1.02471 D24 1.00594 -0.00041 0.00317 -0.00586 -0.00273 1.00321 D25 -1.14048 -0.00022 0.00022 0.00254 0.00261 -1.13787 D26 1.01041 -0.00065 0.00334 -0.00864 -0.00555 1.00486 D27 3.03754 -0.00060 0.00196 -0.00664 -0.00476 3.03279 D28 -1.64531 -0.00018 0.00380 0.00184 0.00561 -1.63970 D29 -1.24207 0.00053 0.00188 0.00339 0.00509 -1.23697 D30 0.18403 0.00067 0.01707 0.01498 0.03197 0.21599 D31 3.00228 -0.00208 -0.01439 -0.02546 -0.03955 2.96273 D32 1.26430 -0.00068 -0.01633 -0.00281 -0.01914 1.24516 D33 1.66754 0.00003 -0.01825 -0.00126 -0.01966 1.64789 D34 3.09364 0.00016 -0.00306 0.01033 0.00722 3.10086 D35 -0.37129 -0.00258 -0.03451 -0.03011 -0.06430 -0.43559 D36 1.63861 -0.00095 -0.00431 -0.01262 -0.01680 1.62181 D37 -0.22250 -0.00071 -0.02014 -0.00332 -0.02321 -0.24571 D38 -2.90498 -0.00029 0.01799 -0.02084 -0.00318 -2.90816 D39 -1.26980 -0.00061 0.01601 -0.00900 0.00712 -1.26268 D40 -3.13091 -0.00037 0.00018 0.00030 0.00070 -3.13020 D41 0.46979 0.00005 0.03831 -0.01722 0.02074 0.49053 D42 0.29485 -0.00007 -0.00400 -0.01258 -0.01666 0.27819 D43 2.10260 0.00082 0.01621 0.00973 0.02554 2.12814 D44 -1.34724 -0.00178 -0.01346 -0.02939 -0.04231 -1.38955 Item Value Threshold Converged? Maximum Force 0.003325 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.069092 0.001800 NO RMS Displacement 0.014594 0.001200 NO Predicted change in Energy=-5.574635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428744 -0.507520 0.079170 2 1 0 -1.755290 0.499230 0.274037 3 6 0 -0.507803 -1.067448 0.934027 4 1 0 -0.282301 -0.588305 1.868226 5 1 0 -0.304938 -2.118811 0.893615 6 6 0 -1.706078 -1.053720 -1.162908 7 1 0 -2.425922 -0.584532 -1.806992 8 1 0 -1.574870 -2.107430 -1.320910 9 6 0 1.093016 -1.056129 -1.378249 10 1 0 1.430507 -2.054355 -1.596382 11 6 0 1.371074 -0.538133 -0.135578 12 1 0 2.071214 -1.031298 0.512179 13 1 0 1.204591 0.497523 0.076323 14 6 0 0.162727 -0.480853 -2.227718 15 1 0 -0.032658 -0.923228 -3.186660 16 1 0 -0.031119 0.573144 -2.167972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076174 0.000000 3 C 1.375657 2.108622 0.000000 4 H 2.126401 2.427728 1.073851 0.000000 5 H 2.126622 3.056393 1.071519 1.814615 0.000000 6 C 1.384921 2.116338 2.415200 3.381054 2.706825 7 H 2.134924 2.440281 3.380174 4.254686 3.761099 8 H 2.131029 3.061222 2.702764 3.761524 2.552837 9 C 2.963834 3.641708 2.812360 3.556678 2.871400 10 H 3.657251 4.490942 3.336765 4.133585 3.035788 11 C 2.808208 3.319346 2.225850 2.598345 2.523252 12 H 3.565326 4.128118 2.613540 2.752116 2.640886 13 H 2.818612 2.966477 2.473274 2.569200 3.129193 14 C 2.802717 3.301232 3.284866 4.121451 3.555889 15 H 3.575963 4.119135 4.150497 5.072117 4.260541 16 H 2.858467 2.990257 3.541351 4.207488 4.085941 6 7 8 9 10 6 C 0.000000 7 H 1.073851 0.000000 8 H 1.073538 1.811017 0.000000 9 C 2.807367 3.576192 2.868124 0.000000 10 H 3.320743 4.132406 3.018442 1.076075 0.000000 11 C 3.284830 4.148850 3.542074 1.374725 2.106279 12 H 4.132113 5.079605 4.220450 2.128663 2.429646 13 H 3.523357 4.230643 4.057517 2.131212 3.059586 14 C 2.225856 2.624665 2.547018 1.384911 2.117017 15 H 2.629247 2.783148 2.694768 2.134282 2.439116 16 H 2.542111 2.684325 3.207203 2.131167 3.060525 11 12 13 14 15 11 C 0.000000 12 H 1.073777 0.000000 13 H 1.070141 1.810608 0.000000 14 C 2.416699 3.384132 2.711330 0.000000 15 H 3.380513 4.256685 3.767808 1.073983 0.000000 16 H 2.707713 3.765269 2.563115 1.073338 1.810209 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 -1.448233 0.004532 0.305553 2 1 0 -1.808150 0.013762 1.319715 3 6 0 -1.089521 -1.204383 -0.244249 4 1 0 -1.351710 -2.119040 0.253563 5 1 0 -0.914807 -1.286107 -1.298264 6 6 0 -1.078342 1.210695 -0.265725 7 1 0 -1.370144 2.135217 0.196083 8 1 0 -0.906927 1.266588 -1.324014 9 6 0 1.452768 -0.003189 -0.301447 10 1 0 1.833964 0.002371 -1.307725 11 6 0 1.082640 -1.210636 0.241642 12 1 0 1.355064 -2.128828 -0.243853 13 1 0 0.853372 -1.295807 1.283460 14 6 0 1.083577 1.205960 0.263915 15 1 0 1.384951 2.127505 -0.198005 16 1 0 0.907058 1.266472 1.320908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637134 3.6056739 2.3057751 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 227.1262240389 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: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000199 -0.001246 0.004619 Ang= 0.55 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=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613714236 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.000071268 0.000048652 -0.001968989 2 1 0.000096446 -0.000013424 -0.000350529 3 6 0.008545802 0.001937433 -0.003503051 4 1 -0.000549421 -0.001025353 0.000830701 5 1 0.000145266 -0.000686700 0.000120949 6 6 0.012261609 0.003983708 -0.006568575 7 1 0.000059359 0.000217981 -0.000277098 8 1 0.000520840 0.000502997 -0.000213866 9 6 -0.000958693 -0.000050063 -0.001315866 10 1 -0.000353602 0.000018142 -0.000187336 11 6 -0.009668252 -0.002843093 0.007915336 12 1 0.000597007 0.000272705 -0.000143309 13 1 0.002165253 0.002249927 -0.001970155 14 6 -0.012154328 -0.003894247 0.007226365 15 1 -0.000290542 -0.000249319 -0.000013884 16 1 -0.000488011 -0.000469348 0.000419306 ------------------------------------------------------------------- Cartesian Forces: Max 0.012261609 RMS 0.003826133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015467216 RMS 0.001856822 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.71D-04 DEPred=-5.57D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 1.4270D+00 5.9542D-01 Trust test= 1.20D+00 RLast= 1.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01154 0.01734 0.02273 0.02297 0.03031 Eigenvalues --- 0.03417 0.04236 0.04804 0.05030 0.05767 Eigenvalues --- 0.06272 0.06383 0.06883 0.07504 0.07781 Eigenvalues --- 0.07944 0.08320 0.09242 0.09760 0.11586 Eigenvalues --- 0.13513 0.14261 0.15339 0.15499 0.15557 Eigenvalues --- 0.20481 0.30474 0.33116 0.34579 0.36526 Eigenvalues --- 0.36557 0.36732 0.36949 0.36949 0.36969 Eigenvalues --- 0.37128 0.42548 0.47189 0.47628 0.53287 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.02512301D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28021 -0.28021 Iteration 1 RMS(Cart)= 0.00690001 RMS(Int)= 0.00011147 Iteration 2 RMS(Cart)= 0.00005516 RMS(Int)= 0.00009023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009023 Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000962 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03367 -0.00011 0.00053 -0.00057 -0.00004 2.03363 R2 2.59962 0.00166 -0.00028 0.00392 0.00364 2.60326 R3 2.61712 -0.00074 0.00146 -0.00298 -0.00150 2.61562 R4 2.02928 0.00046 0.00010 0.00073 0.00078 2.03007 R5 2.02488 0.00089 0.00180 0.00012 0.00193 2.02681 R6 4.20625 -0.00616 -0.00001 0.00000 0.00000 4.20625 R7 4.67381 -0.00119 0.01812 0.02565 0.04378 4.71759 R8 4.85508 0.00045 0.02531 0.03606 0.06147 4.91655 R9 4.76826 -0.00200 0.01492 0.00339 0.01836 4.78662 R10 2.02929 0.00022 0.00000 0.00074 0.00074 2.03003 R11 2.02869 -0.00040 0.00121 -0.00202 -0.00081 2.02788 R12 4.20626 -0.01547 0.00000 0.00000 0.00000 4.20626 R13 2.03349 -0.00009 0.00047 -0.00050 -0.00002 2.03347 R14 2.59785 0.00182 -0.00052 0.00476 0.00422 2.60207 R15 2.61710 -0.00058 0.00180 -0.00253 -0.00073 2.61638 R16 2.02914 0.00018 -0.00021 0.00068 0.00046 2.02961 R17 2.02227 0.00078 0.00273 0.00079 0.00355 2.02582 R18 2.02953 0.00017 0.00001 0.00055 0.00056 2.03010 R19 2.02832 -0.00035 0.00110 -0.00181 -0.00071 2.02760 A1 2.06165 0.00003 -0.00015 -0.00003 -0.00019 2.06146 A2 2.06075 -0.00071 -0.00100 -0.00399 -0.00501 2.05574 A3 2.13041 0.00073 -0.00024 0.00496 0.00468 2.13509 A4 2.09390 0.00032 -0.00134 0.00182 0.00036 2.09427 A5 2.09749 -0.00014 -0.00120 0.00051 -0.00084 2.09665 A6 1.74131 -0.00157 0.00159 -0.00419 -0.00263 1.73868 A7 1.56125 -0.00161 0.00340 -0.00272 0.00071 1.56196 A8 2.01623 -0.00058 -0.00309 -0.00327 -0.00663 2.00960 A9 1.70589 0.00085 0.00536 0.00467 0.00997 1.71586 A10 2.06768 0.00208 0.00636 -0.00060 0.00566 2.07334 A11 2.09422 0.00018 -0.00286 0.00253 -0.00035 2.09387 A12 2.08821 -0.00018 0.00229 0.00083 0.00310 2.09130 A13 1.73089 0.00080 0.00039 -0.00273 -0.00236 1.72852 A14 2.00700 0.00012 -0.00139 0.00192 0.00050 2.00750 A15 1.73496 -0.00083 0.00114 -0.00326 -0.00212 1.73285 A16 1.65047 -0.00027 0.00306 -0.00572 -0.00265 1.64783 A17 2.05934 0.00037 0.00071 0.00130 0.00200 2.06134 A18 2.06199 -0.00057 -0.00121 -0.00388 -0.00510 2.05689 A19 2.13389 0.00022 -0.00093 0.00290 0.00190 2.13579 A20 1.74573 -0.00128 0.00369 -0.00309 0.00061 1.74633 A21 1.72267 0.00030 0.00448 0.00253 0.00705 1.72972 A22 1.56911 -0.00124 0.00601 -0.00192 0.00408 1.57319 A23 1.46995 0.00004 0.00330 0.00194 0.00533 1.47529 A24 2.00662 0.00257 0.00776 0.01348 0.02124 2.02786 A25 2.09917 0.00040 -0.00131 0.00029 -0.00131 2.09786 A26 2.10852 -0.00064 -0.00306 -0.00398 -0.00736 2.10116 A27 2.01138 -0.00019 -0.00164 -0.00123 -0.00340 2.00798 A28 1.38892 -0.00229 -0.00740 -0.01258 -0.01999 1.36893 A29 1.73518 0.00085 0.00058 -0.00196 -0.00136 1.73382 A30 1.73999 -0.00089 0.00201 -0.00426 -0.00224 1.73775 A31 1.64534 -0.00032 0.00264 -0.00635 -0.00374 1.64160 A32 2.09299 0.00017 -0.00291 0.00247 -0.00046 2.09253 A33 2.08872 -0.00020 0.00131 0.00108 0.00236 2.09108 A34 2.00570 0.00017 -0.00066 0.00216 0.00146 2.00716 D1 0.21314 0.00016 0.00918 0.00524 0.01434 0.22748 D2 2.92885 -0.00106 -0.00785 0.00195 -0.00585 2.92300 D3 -1.61763 0.00004 0.00215 0.00172 0.00393 -1.61370 D4 -1.20608 0.00030 0.00174 -0.00047 0.00120 -1.20489 D5 3.08722 0.00024 0.00275 0.00864 0.01130 3.09853 D6 -0.48025 -0.00098 -0.01428 0.00535 -0.00889 -0.48914 D7 1.25645 0.00012 -0.00428 0.00512 0.00089 1.25734 D8 1.66800 0.00038 -0.00469 0.00293 -0.00185 1.66616 D9 -0.25891 -0.00006 -0.00706 0.00490 -0.00216 -0.26107 D10 -2.92647 -0.00037 -0.00195 -0.00813 -0.01009 -2.93656 D11 1.60019 -0.00048 -0.00640 0.00007 -0.00635 1.59384 D12 -3.13312 -0.00025 -0.00075 0.00092 0.00017 -3.13295 D13 0.48250 -0.00056 0.00436 -0.01211 -0.00776 0.47474 D14 -1.27402 -0.00067 -0.00009 -0.00391 -0.00402 -1.27805 D15 -0.93881 0.00022 0.00470 0.00176 0.00640 -0.93241 D16 -3.08594 0.00009 0.00371 0.00159 0.00540 -3.08054 D17 -3.07410 0.00006 0.00419 -0.00038 0.00383 -3.07027 D18 1.06196 -0.00007 0.00320 -0.00055 0.00283 1.06478 D19 0.97455 -0.00035 0.00387 -0.00268 0.00119 0.97574 D20 3.11728 -0.00018 0.00158 -0.00198 -0.00040 3.11688 D21 -1.13798 -0.00023 0.00180 -0.00191 -0.00010 -1.13809 D22 3.11575 -0.00017 0.00130 -0.00180 -0.00050 3.11524 D23 -1.02471 0.00000 -0.00099 -0.00110 -0.00209 -1.02680 D24 1.00321 -0.00005 -0.00077 -0.00103 -0.00180 1.00141 D25 -1.13787 -0.00025 0.00073 -0.00167 -0.00094 -1.13880 D26 1.00486 -0.00007 -0.00156 -0.00096 -0.00252 1.00234 D27 3.03279 -0.00012 -0.00133 -0.00090 -0.00223 3.03055 D28 -1.63970 0.00024 0.00157 0.00407 0.00566 -1.63404 D29 -1.23697 0.00060 0.00143 0.00410 0.00546 -1.23151 D30 0.21599 -0.00011 0.00896 0.00520 0.01413 0.23012 D31 2.96273 -0.00144 -0.01108 -0.00959 -0.02053 2.94220 D32 1.24516 0.00023 -0.00536 0.00494 -0.00044 1.24472 D33 1.64789 0.00059 -0.00551 0.00497 -0.00063 1.64726 D34 3.10086 -0.00011 0.00202 0.00606 0.00803 3.10889 D35 -0.43559 -0.00145 -0.01802 -0.00872 -0.02663 -0.46222 D36 1.62181 -0.00053 -0.00471 -0.00196 -0.00663 1.61519 D37 -0.24571 -0.00007 -0.00650 0.00360 -0.00289 -0.24860 D38 -2.90816 -0.00044 -0.00089 -0.01036 -0.01124 -2.91940 D39 -1.26268 -0.00065 0.00199 -0.00356 -0.00154 -1.26421 D40 -3.13020 -0.00019 0.00020 0.00200 0.00220 -3.12800 D41 0.49053 -0.00056 0.00581 -0.01196 -0.00615 0.48438 D42 0.27819 0.00014 -0.00467 -0.00213 -0.00672 0.27147 D43 2.12814 0.00000 0.00716 0.00286 0.00991 2.13805 D44 -1.38955 -0.00114 -0.01186 -0.01085 -0.02255 -1.41210 Item Value Threshold Converged? Maximum Force 0.001771 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.039063 0.001800 NO RMS Displacement 0.006906 0.001200 NO Predicted change in Energy=-1.227986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427766 -0.510664 0.077026 2 1 0 -1.752551 0.497815 0.265662 3 6 0 -0.507768 -1.068050 0.937644 4 1 0 -0.292036 -0.590908 1.875643 5 1 0 -0.311164 -2.121962 0.906656 6 6 0 -1.705995 -1.056636 -1.164065 7 1 0 -2.425162 -0.585877 -1.808415 8 1 0 -1.571006 -2.108729 -1.326683 9 6 0 1.091472 -1.053948 -1.378199 10 1 0 1.422397 -2.053763 -1.599044 11 6 0 1.370857 -0.538511 -0.132293 12 1 0 2.076880 -1.030820 0.510116 13 1 0 1.225262 0.504482 0.068185 14 6 0 0.161897 -0.477921 -2.227316 15 1 0 -0.034017 -0.920771 -3.186263 16 1 0 -0.037895 0.574398 -2.164444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076151 0.000000 3 C 1.377584 2.110208 0.000000 4 H 2.128696 2.431144 1.074266 0.000000 5 H 2.128701 3.058056 1.072541 1.812023 0.000000 6 C 1.384125 2.112489 2.419309 3.384673 2.714472 7 H 2.134325 2.434870 3.383745 4.257058 3.768310 8 H 2.131836 3.059836 2.709366 3.767551 2.564212 9 C 2.959628 3.633004 2.814409 3.565949 2.885933 10 H 3.648806 4.479729 3.336457 4.141578 3.047690 11 C 2.806578 3.314818 2.225850 2.607636 2.532968 12 H 3.569408 4.130499 2.620032 2.769467 2.655295 13 H 2.840626 2.984361 2.496439 2.601726 3.156240 14 C 2.799659 3.291218 3.288415 4.129540 3.570496 15 H 3.572083 4.108715 4.153642 5.079201 4.274536 16 H 2.851892 2.975118 3.541379 4.212462 4.095936 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.073110 1.811277 0.000000 9 C 2.805651 3.573638 2.864264 0.000000 10 H 3.312144 4.123376 3.006270 1.076064 0.000000 11 C 3.286339 4.149866 3.542133 1.376958 2.109502 12 H 4.136869 5.083497 4.224073 2.130094 2.433786 13 H 3.542287 4.246894 4.073530 2.130407 3.059923 14 C 2.225856 2.622977 2.544333 1.384527 2.113495 15 H 2.627404 2.779963 2.689167 2.133906 2.433943 16 H 2.538422 2.678066 3.201788 2.131939 3.059307 11 12 13 14 15 11 C 0.000000 12 H 1.074023 0.000000 13 H 1.072019 1.810444 0.000000 14 C 2.419582 3.386206 2.713887 0.000000 15 H 3.383271 4.258077 3.769425 1.074280 0.000000 16 H 2.711602 3.768590 2.566142 1.072961 1.810983 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 -1.445197 0.008773 0.306359 2 1 0 -1.797735 0.023380 1.323022 3 6 0 -1.093716 -1.205360 -0.241437 4 1 0 -1.366607 -2.117863 0.255470 5 1 0 -0.932126 -1.292658 -1.298136 6 6 0 -1.075948 1.213760 -0.265886 7 1 0 -1.364144 2.138806 0.198048 8 1 0 -0.901604 1.271250 -1.323177 9 6 0 1.451016 -0.004751 -0.302878 10 1 0 1.825210 0.005543 -1.311731 11 6 0 1.079657 -1.214931 0.238944 12 1 0 1.356968 -2.132018 -0.246416 13 1 0 0.876948 -1.299975 1.288183 14 6 0 1.085909 1.204514 0.263948 15 1 0 1.387225 2.125692 -0.199429 16 1 0 0.905537 1.265813 1.319862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525015 3.6080695 2.3042326 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 227.0200997741 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: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000075 -0.000905 0.000984 Ang= 0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613882578 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000307762 0.000224940 -0.002204733 2 1 0.000034778 -0.000028941 0.000159898 3 6 0.009171128 0.001712141 -0.004224594 4 1 -0.000332323 -0.000448264 0.000190162 5 1 0.000351077 -0.000052229 -0.000523406 6 6 0.011801897 0.004082858 -0.005476599 7 1 0.000315051 0.000119010 -0.000103068 8 1 0.000427155 0.000179130 -0.000041859 9 6 -0.001809223 -0.000325780 -0.001683179 10 1 -0.000004305 -0.000024517 0.000177930 11 6 -0.009584282 -0.001697255 0.007061940 12 1 0.000099935 -0.000034951 -0.000066097 13 1 0.001011502 0.000714467 -0.001213944 14 6 -0.010575013 -0.004162474 0.007430801 15 1 -0.000283868 -0.000080554 0.000187937 16 1 -0.000315747 -0.000177582 0.000328813 ------------------------------------------------------------------- Cartesian Forces: Max 0.011801897 RMS 0.003638827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014345081 RMS 0.001747207 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.68D-04 DEPred=-1.23D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.4270D+00 3.0824D-01 Trust test= 1.37D+00 RLast= 1.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01144 0.01182 0.02278 0.02293 0.03173 Eigenvalues --- 0.03419 0.04068 0.04777 0.05036 0.05667 Eigenvalues --- 0.06171 0.06355 0.06895 0.07740 0.07781 Eigenvalues --- 0.07969 0.08334 0.09247 0.09716 0.11563 Eigenvalues --- 0.13494 0.14447 0.15437 0.15542 0.15868 Eigenvalues --- 0.20597 0.30401 0.32768 0.34612 0.36526 Eigenvalues --- 0.36557 0.36732 0.36949 0.36959 0.36977 Eigenvalues --- 0.37177 0.42515 0.46759 0.47607 0.55693 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.44399788D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73200 -0.83045 0.09845 Iteration 1 RMS(Cart)= 0.00579916 RMS(Int)= 0.00005031 Iteration 2 RMS(Cart)= 0.00003505 RMS(Int)= 0.00002995 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002995 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03363 -0.00001 -0.00022 0.00043 0.00021 2.03384 R2 2.60326 0.00080 0.00276 0.00057 0.00334 2.60660 R3 2.61562 -0.00154 -0.00161 -0.00316 -0.00478 2.61083 R4 2.03007 0.00029 0.00054 -0.00050 0.00001 2.03008 R5 2.02681 0.00057 0.00078 0.00029 0.00104 2.02785 R6 4.20625 -0.00629 0.00000 0.00000 0.00001 4.20626 R7 4.71759 -0.00182 0.02568 0.01333 0.03896 4.75654 R8 4.91655 -0.00019 0.03610 0.02461 0.06071 4.97726 R9 4.78662 -0.00248 0.00820 -0.00187 0.00636 4.79298 R10 2.03003 -0.00010 0.00054 -0.00081 -0.00027 2.02976 R11 2.02788 -0.00012 -0.00102 0.00087 -0.00015 2.02773 R12 4.20626 -0.01435 0.00000 0.00000 0.00000 4.20626 R13 2.03347 -0.00002 -0.00018 0.00035 0.00017 2.03363 R14 2.60207 0.00103 0.00327 0.00101 0.00429 2.60636 R15 2.61638 -0.00165 -0.00117 -0.00354 -0.00471 2.61166 R16 2.02961 0.00004 0.00041 -0.00024 0.00018 2.02979 R17 2.02582 0.00023 0.00164 0.00055 0.00224 2.02806 R18 2.03010 -0.00008 0.00041 -0.00066 -0.00025 2.02985 R19 2.02760 -0.00010 -0.00091 0.00081 -0.00009 2.02751 A1 2.06146 -0.00010 -0.00008 -0.00066 -0.00073 2.06073 A2 2.05574 0.00006 -0.00332 0.00451 0.00121 2.05695 A3 2.13509 0.00007 0.00351 -0.00360 -0.00009 2.13499 A4 2.09427 -0.00012 0.00074 -0.00088 -0.00012 2.09415 A5 2.09665 -0.00029 -0.00019 -0.00097 -0.00110 2.09555 A6 1.73868 -0.00129 -0.00249 -0.00049 -0.00297 1.73571 A7 1.56196 -0.00147 -0.00068 -0.00314 -0.00379 1.55817 A8 2.00960 -0.00005 -0.00377 0.00124 -0.00252 2.00708 A9 1.71586 0.00080 0.00542 0.00313 0.00853 1.72439 A10 2.07334 0.00191 0.00190 -0.00166 0.00018 2.07352 A11 2.09387 0.00006 0.00075 -0.00004 0.00070 2.09457 A12 2.09130 -0.00018 0.00146 0.00048 0.00191 2.09322 A13 1.72852 0.00096 -0.00187 0.00175 -0.00011 1.72841 A14 2.00750 0.00017 0.00085 0.00139 0.00220 2.00970 A15 1.73285 -0.00078 -0.00195 -0.00239 -0.00435 1.72850 A16 1.64783 -0.00034 -0.00301 -0.00360 -0.00659 1.64124 A17 2.06134 -0.00004 0.00121 -0.00073 0.00050 2.06184 A18 2.05689 0.00007 -0.00330 0.00417 0.00088 2.05777 A19 2.13579 -0.00002 0.00172 -0.00361 -0.00190 2.13389 A20 1.74633 -0.00123 -0.00085 -0.00188 -0.00274 1.74359 A21 1.72972 0.00005 0.00358 -0.00043 0.00317 1.73288 A22 1.57319 -0.00149 0.00087 -0.00545 -0.00458 1.56861 A23 1.47529 -0.00004 0.00274 0.00182 0.00455 1.47984 A24 2.02786 0.00245 0.01282 0.00823 0.02111 2.04897 A25 2.09786 0.00007 -0.00050 -0.00157 -0.00209 2.09577 A26 2.10116 -0.00034 -0.00431 -0.00158 -0.00594 2.09522 A27 2.00798 -0.00006 -0.00191 0.00128 -0.00078 2.00720 A28 1.36893 -0.00207 -0.01204 -0.00886 -0.02087 1.34806 A29 1.73382 0.00075 -0.00120 0.00056 -0.00064 1.73318 A30 1.73775 -0.00079 -0.00234 -0.00282 -0.00517 1.73259 A31 1.64160 -0.00021 -0.00366 -0.00295 -0.00660 1.63500 A32 2.09253 0.00011 0.00069 0.00052 0.00119 2.09372 A33 2.09108 -0.00014 0.00127 0.00065 0.00188 2.09296 A34 2.00716 0.00012 0.00130 0.00114 0.00239 2.00955 D1 0.22748 0.00016 0.00728 0.00360 0.01089 0.23838 D2 2.92300 -0.00102 -0.00152 0.00236 0.00082 2.92382 D3 -1.61370 0.00007 0.00212 0.00045 0.00260 -1.61111 D4 -1.20489 0.00018 0.00026 -0.00218 -0.00197 -1.20686 D5 3.09853 0.00029 0.00731 0.00539 0.01273 3.11125 D6 -0.48914 -0.00089 -0.00149 0.00415 0.00265 -0.48649 D7 1.25734 0.00020 0.00216 0.00224 0.00443 1.26177 D8 1.66616 0.00031 0.00030 -0.00039 -0.00014 1.66602 D9 -0.26107 -0.00001 0.00090 0.00461 0.00551 -0.25556 D10 -2.93656 -0.00017 -0.00670 -0.00019 -0.00691 -2.94347 D11 1.59384 -0.00031 -0.00240 0.00286 0.00045 1.59429 D12 -3.13295 -0.00012 0.00039 0.00358 0.00397 -3.12898 D13 0.47474 -0.00028 -0.00721 -0.00122 -0.00845 0.46629 D14 -1.27805 -0.00042 -0.00291 0.00183 -0.00109 -1.27914 D15 -0.93241 -0.00044 0.00304 -0.00798 -0.00496 -0.93736 D16 -3.08054 -0.00016 0.00265 -0.00560 -0.00290 -3.08344 D17 -3.07027 -0.00019 0.00134 -0.00784 -0.00650 -3.07677 D18 1.06478 0.00009 0.00095 -0.00546 -0.00444 1.06034 D19 0.97574 -0.00018 -0.00049 -0.00014 -0.00064 0.97510 D20 3.11688 -0.00008 -0.00084 -0.00028 -0.00113 3.11575 D21 -1.13809 -0.00012 -0.00071 -0.00022 -0.00093 -1.13902 D22 3.11524 -0.00007 -0.00083 -0.00036 -0.00120 3.11404 D23 -1.02680 0.00004 -0.00118 -0.00050 -0.00169 -1.02849 D24 1.00141 -0.00001 -0.00105 -0.00044 -0.00149 0.99992 D25 -1.13880 -0.00010 -0.00094 -0.00013 -0.00107 -1.13988 D26 1.00234 0.00001 -0.00130 -0.00026 -0.00156 1.00078 D27 3.03055 -0.00004 -0.00116 -0.00020 -0.00136 3.02919 D28 -1.63404 0.00039 0.00359 0.00492 0.00851 -1.62553 D29 -1.23151 0.00058 0.00350 0.00356 0.00706 -1.22445 D30 0.23012 -0.00034 0.00720 0.00259 0.00978 0.23991 D31 2.94220 -0.00125 -0.01114 -0.00212 -0.01326 2.92894 D32 1.24472 0.00046 0.00157 0.00478 0.00635 1.25107 D33 1.64726 0.00065 0.00147 0.00343 0.00490 1.65215 D34 3.10889 -0.00027 0.00517 0.00245 0.00763 3.11651 D35 -0.46222 -0.00117 -0.01316 -0.00226 -0.01542 -0.47764 D36 1.61519 -0.00046 -0.00320 -0.00163 -0.00483 1.61036 D37 -0.24860 -0.00004 0.00017 0.00122 0.00140 -0.24720 D38 -2.91940 -0.00030 -0.00791 -0.00460 -0.01253 -2.93193 D39 -1.26421 -0.00052 -0.00182 -0.00080 -0.00262 -1.26683 D40 -3.12800 -0.00010 0.00154 0.00205 0.00360 -3.12439 D41 0.48438 -0.00036 -0.00654 -0.00377 -0.01032 0.47406 D42 0.27147 0.00039 -0.00328 0.00478 0.00163 0.27311 D43 2.13805 0.00002 0.00474 0.00261 0.00736 2.14541 D44 -1.41210 -0.00081 -0.01234 -0.00249 -0.01480 -1.42689 Item Value Threshold Converged? Maximum Force 0.001480 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.023545 0.001800 NO RMS Displacement 0.005803 0.001200 NO Predicted change in Energy=-6.235715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427429 -0.510966 0.075626 2 1 0 -1.750809 0.497814 0.265712 3 6 0 -0.507953 -1.071176 0.937798 4 1 0 -0.300251 -0.600698 1.880966 5 1 0 -0.312699 -2.125827 0.904399 6 6 0 -1.705763 -1.055440 -1.163277 7 1 0 -2.420614 -0.581669 -1.809983 8 1 0 -1.566320 -2.106245 -1.329884 9 6 0 1.089453 -1.054812 -1.377454 10 1 0 1.416446 -2.056894 -1.594277 11 6 0 1.369321 -0.534728 -0.131076 12 1 0 2.079333 -1.024026 0.509388 13 1 0 1.237145 0.513798 0.055725 14 6 0 0.163061 -0.478952 -2.226098 15 1 0 -0.037595 -0.924200 -3.182804 16 1 0 -0.041919 0.572154 -2.160550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076264 0.000000 3 C 1.379351 2.111425 0.000000 4 H 2.130219 2.433082 1.074269 0.000000 5 H 2.130085 3.059342 1.073093 1.811037 0.000000 6 C 1.381594 2.111074 2.418576 3.383735 2.713234 7 H 2.132355 2.433605 3.383517 4.256689 3.767704 8 H 2.130649 3.059590 2.708116 3.765522 2.562024 9 C 2.956672 3.630114 2.812893 3.571386 2.884434 10 H 3.642265 4.474103 3.329619 4.140636 3.039421 11 C 2.804479 3.310407 2.225855 2.615366 2.536336 12 H 3.570541 4.128603 2.622939 2.779002 2.663047 13 H 2.854906 2.995366 2.517054 2.633855 3.176457 14 C 2.797967 3.290302 3.288043 4.134907 3.569112 15 H 3.566479 4.104813 4.149964 5.080886 4.269054 16 H 2.844868 2.968598 3.538005 4.216179 4.092229 6 7 8 9 10 6 C 0.000000 7 H 1.074104 0.000000 8 H 1.073031 1.812359 0.000000 9 C 2.803409 3.568125 2.856730 0.000000 10 H 3.307092 4.116534 2.994868 1.076153 0.000000 11 C 3.285227 4.145424 3.539039 1.379228 2.111911 12 H 4.138327 5.081800 4.224324 2.130959 2.435497 13 H 3.550940 4.249719 4.079700 2.129871 3.059920 14 C 2.225855 2.618985 2.538118 1.382033 2.111888 15 H 2.622689 2.771416 2.677227 2.132273 2.433239 16 H 2.532191 2.666907 3.191806 2.130789 3.059312 11 12 13 14 15 11 C 0.000000 12 H 1.074116 0.000000 13 H 1.073206 1.811075 0.000000 14 C 2.418117 3.384094 2.710337 0.000000 15 H 3.382920 4.257187 3.765750 1.074148 0.000000 16 H 2.708422 3.765113 2.559548 1.072911 1.812208 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 -1.443536 0.009752 0.307636 2 1 0 -1.794460 0.022319 1.325004 3 6 0 -1.093795 -1.205436 -0.243371 4 1 0 -1.375712 -2.118534 0.247373 5 1 0 -0.933332 -1.289920 -1.301031 6 6 0 -1.076230 1.212993 -0.263415 7 1 0 -1.359053 2.137899 0.203767 8 1 0 -0.897174 1.271781 -1.319766 9 6 0 1.448880 -0.004043 -0.305266 10 1 0 1.816492 0.004801 -1.316645 11 6 0 1.078571 -1.214875 0.241568 12 1 0 1.359967 -2.132183 -0.241224 13 1 0 0.895624 -1.294809 1.296041 14 6 0 1.086748 1.203144 0.261810 15 1 0 1.382148 2.124785 -0.204141 16 1 0 0.901672 1.264648 1.316847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5539898 3.6105442 2.3067054 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 227.0681562188 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: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000440 0.000029 Ang= 0.05 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=4724506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613973326 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 -0.000304043 0.000266107 -0.001106775 2 1 -0.000054987 -0.000175998 0.000205295 3 6 0.010339321 0.002160549 -0.004982052 4 1 -0.000036765 -0.000113880 -0.000022814 5 1 0.000231826 0.000270643 -0.000626887 6 6 0.010933760 0.003625850 -0.005634628 7 1 0.000155934 -0.000027790 -0.000156745 8 1 0.000083541 0.000166420 0.000081133 9 6 -0.001313276 -0.000375804 -0.000793960 10 1 0.000054192 0.000073397 0.000192190 11 6 -0.009798676 -0.001729724 0.006692957 12 1 -0.000125906 -0.000075867 0.000104453 13 1 0.000225047 -0.000261193 -0.000532210 14 6 -0.010171066 -0.003742439 0.006489626 15 1 -0.000240776 0.000082626 0.000034912 16 1 0.000021874 -0.000142896 0.000055506 ------------------------------------------------------------------- Cartesian Forces: Max 0.010933760 RMS 0.003563013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012874829 RMS 0.001621307 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 3 4 5 6 DE= -9.07D-05 DEPred=-6.24D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 1.4270D+00 2.7662D-01 Trust test= 1.46D+00 RLast= 9.22D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00889 0.01228 0.02284 0.02292 0.03210 Eigenvalues --- 0.03444 0.03694 0.04792 0.05019 0.05552 Eigenvalues --- 0.06094 0.06341 0.06910 0.07686 0.07814 Eigenvalues --- 0.07978 0.08356 0.09252 0.09674 0.11441 Eigenvalues --- 0.13407 0.14528 0.15426 0.15543 0.16188 Eigenvalues --- 0.20789 0.30307 0.33005 0.34595 0.36526 Eigenvalues --- 0.36575 0.36732 0.36950 0.36955 0.36981 Eigenvalues --- 0.37278 0.42448 0.43702 0.47573 0.54710 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.85837542D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76951 -0.94052 0.05831 0.11271 Iteration 1 RMS(Cart)= 0.00686720 RMS(Int)= 0.00006272 Iteration 2 RMS(Cart)= 0.00003354 RMS(Int)= 0.00005450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005450 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03384 -0.00011 -0.00004 -0.00030 -0.00034 2.03351 R2 2.60660 0.00065 0.00206 0.00090 0.00297 2.60957 R3 2.61083 -0.00074 -0.00401 0.00086 -0.00316 2.60768 R4 2.03008 0.00038 -0.00017 -0.00001 -0.00016 2.02991 R5 2.02785 0.00038 -0.00025 -0.00020 -0.00046 2.02739 R6 4.20626 -0.00655 0.00001 0.00000 0.00001 4.20627 R7 4.75654 -0.00234 0.01520 0.00439 0.01959 4.77613 R8 4.97726 -0.00074 0.02603 0.01079 0.03677 5.01403 R9 4.79298 -0.00272 -0.00424 -0.00049 -0.00472 4.78826 R10 2.02976 -0.00002 -0.00033 0.00017 -0.00016 2.02960 R11 2.02773 -0.00016 -0.00047 -0.00013 -0.00060 2.02714 R12 4.20626 -0.01287 0.00000 0.00000 0.00000 4.20625 R13 2.03363 -0.00009 -0.00006 -0.00020 -0.00026 2.03338 R14 2.60636 0.00071 0.00279 0.00064 0.00344 2.60980 R15 2.61166 -0.00089 -0.00423 0.00060 -0.00364 2.60802 R16 2.02979 0.00001 0.00014 -0.00009 0.00005 2.02983 R17 2.02806 -0.00002 0.00002 -0.00045 -0.00041 2.02766 R18 2.02985 -0.00002 -0.00029 0.00013 -0.00016 2.02968 R19 2.02751 -0.00014 -0.00039 -0.00010 -0.00049 2.02702 A1 2.06073 -0.00008 -0.00047 -0.00039 -0.00085 2.05988 A2 2.05695 0.00011 0.00219 0.00078 0.00298 2.05993 A3 2.13499 -0.00001 -0.00078 -0.00042 -0.00119 2.13380 A4 2.09415 -0.00021 0.00039 0.00075 0.00123 2.09538 A5 2.09555 -0.00050 -0.00022 -0.00198 -0.00210 2.09345 A6 1.73571 -0.00101 -0.00248 0.00050 -0.00200 1.73371 A7 1.55817 -0.00119 -0.00441 -0.00130 -0.00571 1.55246 A8 2.00708 0.00012 0.00043 0.00064 0.00122 2.00830 A9 1.72439 0.00075 0.00270 0.00101 0.00374 1.72813 A10 2.07352 0.00194 -0.00339 -0.00027 -0.00370 2.06982 A11 2.09457 0.00017 0.00175 0.00099 0.00274 2.09731 A12 2.09322 -0.00028 0.00002 -0.00069 -0.00068 2.09254 A13 1.72841 0.00079 0.00016 0.00230 0.00245 1.73087 A14 2.00970 0.00006 0.00217 -0.00143 0.00069 2.01039 A15 1.72850 -0.00060 -0.00344 0.00036 -0.00307 1.72543 A16 1.64124 -0.00013 -0.00585 -0.00025 -0.00610 1.63514 A17 2.06184 -0.00018 -0.00025 -0.00086 -0.00108 2.06076 A18 2.05777 0.00005 0.00204 0.00051 0.00256 2.06033 A19 2.13389 0.00016 -0.00141 0.00025 -0.00116 2.13273 A20 1.74359 -0.00108 -0.00370 -0.00157 -0.00530 1.73829 A21 1.73288 -0.00012 -0.00057 -0.00113 -0.00174 1.73114 A22 1.56861 -0.00142 -0.00664 -0.00400 -0.01062 1.55798 A23 1.47984 -0.00011 0.00126 0.00119 0.00239 1.48223 A24 2.04897 0.00235 0.00949 0.00310 0.01254 2.06151 A25 2.09577 0.00008 -0.00086 0.00072 0.00003 2.09580 A26 2.09522 -0.00027 -0.00208 -0.00087 -0.00275 2.09247 A27 2.00720 -0.00012 0.00064 0.00025 0.00118 2.00838 A28 1.34806 -0.00191 -0.00966 -0.00407 -0.01370 1.33436 A29 1.73318 0.00045 -0.00049 0.00077 0.00024 1.73342 A30 1.73259 -0.00060 -0.00440 -0.00015 -0.00454 1.72805 A31 1.63500 0.00013 -0.00550 0.00146 -0.00402 1.63098 A32 2.09372 0.00024 0.00217 0.00120 0.00336 2.09708 A33 2.09296 -0.00024 0.00052 -0.00081 -0.00032 2.09264 A34 2.00955 0.00000 0.00186 -0.00135 0.00045 2.01000 D1 0.23838 0.00027 0.00224 0.00147 0.00375 0.24213 D2 2.92382 -0.00117 0.00479 0.00017 0.00493 2.92875 D3 -1.61111 0.00009 0.00046 -0.00031 0.00013 -1.61098 D4 -1.20686 0.00018 -0.00242 -0.00177 -0.00417 -1.21102 D5 3.11125 0.00040 0.00675 0.00149 0.00828 3.11953 D6 -0.48649 -0.00105 0.00931 0.00019 0.00946 -0.47703 D7 1.26177 0.00022 0.00498 -0.00030 0.00466 1.26642 D8 1.66602 0.00030 0.00209 -0.00176 0.00036 1.66638 D9 -0.25556 -0.00007 0.00745 0.00208 0.00954 -0.24602 D10 -2.94347 0.00003 -0.00281 0.00526 0.00245 -2.94102 D11 1.59429 -0.00023 0.00401 0.00433 0.00834 1.60263 D12 -3.12898 -0.00016 0.00333 0.00223 0.00557 -3.12341 D13 0.46629 -0.00007 -0.00693 0.00542 -0.00152 0.46477 D14 -1.27914 -0.00032 -0.00012 0.00448 0.00437 -1.27477 D15 -0.93736 -0.00049 -0.00680 -0.00462 -0.01137 -0.94874 D16 -3.08344 -0.00020 -0.00464 -0.00454 -0.00925 -3.09268 D17 -3.07677 -0.00020 -0.00734 -0.00585 -0.01319 -3.08996 D18 1.06034 0.00009 -0.00519 -0.00578 -0.01107 1.04927 D19 0.97510 -0.00034 -0.00225 -0.00496 -0.00722 0.96787 D20 3.11575 -0.00013 -0.00144 -0.00350 -0.00496 3.11079 D21 -1.13902 -0.00020 -0.00142 -0.00459 -0.00601 -1.14503 D22 3.11404 -0.00011 -0.00136 -0.00315 -0.00452 3.10952 D23 -1.02849 0.00010 -0.00055 -0.00169 -0.00226 -1.03075 D24 0.99992 0.00003 -0.00053 -0.00278 -0.00331 0.99661 D25 -1.13988 -0.00016 -0.00096 -0.00461 -0.00556 -1.14544 D26 1.00078 0.00005 -0.00014 -0.00315 -0.00330 0.99748 D27 3.02919 -0.00002 -0.00013 -0.00424 -0.00435 3.02484 D28 -1.62553 0.00044 0.00495 0.00300 0.00796 -1.61758 D29 -1.22445 0.00057 0.00392 0.00186 0.00581 -1.21864 D30 0.23991 -0.00039 0.00151 0.00086 0.00238 0.24229 D31 2.92894 -0.00120 -0.00223 0.00115 -0.00117 2.92777 D32 1.25107 0.00056 0.00712 0.00263 0.00976 1.26083 D33 1.65215 0.00069 0.00609 0.00149 0.00762 1.65977 D34 3.11651 -0.00027 0.00368 0.00049 0.00419 3.12070 D35 -0.47764 -0.00109 -0.00006 0.00078 0.00064 -0.47700 D36 1.61036 -0.00044 -0.00069 0.00071 0.00000 1.61036 D37 -0.24720 -0.00008 0.00418 -0.00002 0.00416 -0.24303 D38 -2.93193 -0.00007 -0.00736 0.00269 -0.00470 -2.93663 D39 -1.26683 -0.00052 -0.00255 0.00128 -0.00128 -1.26812 D40 -3.12439 -0.00016 0.00232 0.00055 0.00288 -3.12151 D41 0.47406 -0.00016 -0.00923 0.00326 -0.00598 0.46808 D42 0.27311 0.00051 0.00428 0.00436 0.00868 0.28178 D43 2.14541 0.00018 0.00109 0.00066 0.00177 2.14718 D44 -1.42689 -0.00054 -0.00276 0.00107 -0.00183 -1.42873 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.025759 0.001800 NO RMS Displacement 0.006874 0.001200 NO Predicted change in Energy=-2.252259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427280 -0.510095 0.076219 2 1 0 -1.751164 0.496952 0.273493 3 6 0 -0.506869 -1.075820 0.936306 4 1 0 -0.302007 -0.614329 1.884425 5 1 0 -0.308800 -2.129264 0.891287 6 6 0 -1.706559 -1.050062 -1.162582 7 1 0 -2.416734 -0.572786 -1.811717 8 1 0 -1.567130 -2.100122 -1.331851 9 6 0 1.087824 -1.056773 -1.375245 10 1 0 1.414161 -2.060560 -1.584355 11 6 0 1.368322 -0.528196 -0.130568 12 1 0 2.079258 -1.012885 0.512414 13 1 0 1.237430 0.522002 0.046233 14 6 0 0.164819 -0.483877 -2.226445 15 1 0 -0.041318 -0.933089 -3.180030 16 1 0 -0.040545 0.567040 -2.163373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076086 0.000000 3 C 1.380924 2.112156 0.000000 4 H 2.132303 2.435181 1.074184 0.000000 5 H 2.130033 3.059263 1.072848 1.811463 0.000000 6 C 1.379923 2.111291 2.417695 3.383324 2.708650 7 H 2.132428 2.436272 3.384119 4.258552 3.764603 8 H 2.128475 3.058723 2.705159 3.761987 2.554718 9 C 2.954886 3.632114 2.808323 3.571111 2.870185 10 H 3.638026 4.473449 3.318705 4.131495 3.016972 11 C 2.803297 3.308381 2.225860 2.618704 2.533839 12 H 3.569155 4.124175 2.621392 2.776991 2.663206 13 H 2.857761 2.997327 2.527419 2.653312 3.183419 14 C 2.799594 3.298895 3.287029 4.139348 3.556946 15 H 3.564123 4.110403 4.145038 5.081169 4.251824 16 H 2.845878 2.978161 3.538991 4.224768 4.083254 6 7 8 9 10 6 C 0.000000 7 H 1.074019 0.000000 8 H 1.072716 1.812416 0.000000 9 C 2.802472 3.564643 2.852936 0.000000 10 H 3.307249 4.115935 2.992227 1.076016 0.000000 11 C 3.285162 4.141847 3.539902 1.381048 2.112756 12 H 4.139977 5.080277 4.228421 2.132633 2.436477 13 H 3.549604 4.243048 4.079241 2.129674 3.059359 14 C 2.225854 2.616165 2.532231 1.380105 2.111649 15 H 2.618552 2.764906 2.665678 2.132489 2.436347 16 H 2.528281 2.658786 3.183653 2.128646 3.058711 11 12 13 14 15 11 C 0.000000 12 H 1.074141 0.000000 13 H 1.072990 1.811595 0.000000 14 C 2.417248 3.383235 2.706909 0.000000 15 H 3.383821 4.258797 3.763145 1.074061 0.000000 16 H 2.704949 3.761591 2.552960 1.072651 1.812175 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 -1.443578 0.006408 0.308218 2 1 0 -1.798709 0.012037 1.323999 3 6 0 -1.089636 -1.206693 -0.248616 4 1 0 -1.374935 -2.123464 0.233055 5 1 0 -0.920616 -1.281932 -1.305391 6 6 0 -1.079368 1.210963 -0.257986 7 1 0 -1.358738 2.135009 0.212766 8 1 0 -0.898976 1.272681 -1.313622 9 6 0 1.446513 -0.002034 -0.307132 10 1 0 1.809758 0.001408 -1.319975 11 6 0 1.080152 -1.212451 0.247813 12 1 0 1.363080 -2.131656 -0.230510 13 1 0 0.903394 -1.284957 1.303657 14 6 0 1.086055 1.204772 0.257120 15 1 0 1.373272 2.127090 -0.212392 16 1 0 0.901639 1.267990 1.311907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5556542 3.6129895 2.3086794 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 227.1223029455 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: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000057 -0.000957 Ang= -0.11 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) = -231.614012332 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 -0.000028881 0.000124308 0.000261997 2 1 -0.000074625 -0.000050998 0.000051274 3 6 0.010699636 0.003049675 -0.006127357 4 1 0.000008105 -0.000029697 -0.000067932 5 1 0.000061574 0.000051329 -0.000275187 6 6 0.010466040 0.003134070 -0.005920360 7 1 -0.000031946 -0.000029853 0.000021045 8 1 -0.000078020 -0.000043738 -0.000002898 9 6 -0.000117206 -0.000174002 0.000316491 10 1 -0.000001356 -0.000010763 0.000045062 11 6 -0.010576432 -0.002802042 0.006029611 12 1 -0.000095947 -0.000013781 0.000030482 13 1 -0.000002931 -0.000141279 -0.000137285 14 6 -0.010333551 -0.003169828 0.005867538 15 1 0.000006023 0.000028769 0.000000190 16 1 0.000099517 0.000077830 -0.000092671 ------------------------------------------------------------------- Cartesian Forces: Max 0.010699636 RMS 0.003604048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011930109 RMS 0.001545313 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 3 4 5 6 7 DE= -3.90D-05 DEPred=-2.25D-05 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 1.4270D+00 1.9272D-01 Trust test= 1.73D+00 RLast= 6.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00721 0.01301 0.02229 0.02297 0.02480 Eigenvalues --- 0.03402 0.03956 0.04802 0.04949 0.05530 Eigenvalues --- 0.06167 0.06347 0.06863 0.07239 0.07876 Eigenvalues --- 0.08000 0.08368 0.09222 0.09651 0.11259 Eigenvalues --- 0.13190 0.14700 0.15459 0.15554 0.15727 Eigenvalues --- 0.20519 0.30171 0.33004 0.34408 0.36526 Eigenvalues --- 0.36558 0.36732 0.36950 0.36960 0.36968 Eigenvalues --- 0.37356 0.42539 0.45136 0.47579 0.54531 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.16566238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73555 -1.02473 0.18296 0.18726 -0.08103 Iteration 1 RMS(Cart)= 0.00467714 RMS(Int)= 0.00002973 Iteration 2 RMS(Cart)= 0.00001415 RMS(Int)= 0.00002661 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002661 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03351 -0.00002 -0.00015 0.00002 -0.00013 2.03338 R2 2.60957 0.00003 0.00075 -0.00054 0.00022 2.60979 R3 2.60768 -0.00008 -0.00036 0.00034 -0.00001 2.60767 R4 2.02991 0.00043 -0.00017 -0.00006 -0.00023 2.02969 R5 2.02739 0.00057 -0.00033 0.00013 -0.00017 2.02721 R6 4.20627 -0.00670 0.00000 0.00000 -0.00002 4.20625 R7 4.77613 -0.00255 0.00373 0.00105 0.00481 4.78094 R8 5.01403 -0.00101 0.01028 0.00224 0.01255 5.02659 R9 4.78826 -0.00270 -0.00295 -0.00084 -0.00378 4.78448 R10 2.02960 0.00000 -0.00012 0.00012 0.00000 2.02960 R11 2.02714 0.00003 0.00004 0.00002 0.00006 2.02720 R12 4.20625 -0.01193 0.00000 0.00000 0.00000 4.20626 R13 2.03338 0.00000 -0.00010 0.00006 -0.00004 2.03334 R14 2.60980 -0.00007 0.00069 -0.00074 -0.00006 2.60975 R15 2.60802 -0.00014 -0.00072 0.00046 -0.00026 2.60776 R16 2.02983 -0.00004 -0.00013 -0.00002 -0.00015 2.02968 R17 2.02766 0.00038 -0.00054 0.00006 -0.00048 2.02717 R18 2.02968 -0.00001 -0.00010 0.00005 -0.00005 2.02963 R19 2.02702 0.00005 0.00006 0.00011 0.00017 2.02719 A1 2.05988 0.00009 -0.00044 0.00096 0.00051 2.06040 A2 2.05993 -0.00004 0.00209 -0.00075 0.00132 2.06125 A3 2.13380 -0.00003 -0.00142 -0.00013 -0.00155 2.13225 A4 2.09538 -0.00030 0.00051 0.00032 0.00079 2.09616 A5 2.09345 -0.00044 -0.00148 0.00014 -0.00140 2.09205 A6 1.73371 -0.00079 0.00013 -0.00005 0.00004 1.73375 A7 1.55246 -0.00102 -0.00220 -0.00076 -0.00297 1.54949 A8 2.00830 0.00002 0.00144 -0.00015 0.00121 2.00951 A9 1.72813 0.00079 0.00078 -0.00018 0.00059 1.72873 A10 2.06982 0.00206 -0.00154 -0.00048 -0.00205 2.06777 A11 2.09731 0.00009 0.00102 -0.00071 0.00032 2.09763 A12 2.09254 -0.00020 -0.00072 0.00038 -0.00032 2.09222 A13 1.73087 0.00054 0.00220 0.00020 0.00238 1.73324 A14 2.01039 0.00001 -0.00059 -0.00001 -0.00057 2.00983 A15 1.72543 -0.00040 -0.00045 0.00108 0.00063 1.72606 A16 1.63514 0.00006 -0.00142 -0.00047 -0.00188 1.63326 A17 2.06076 0.00001 -0.00094 0.00074 -0.00021 2.06055 A18 2.06033 -0.00009 0.00182 -0.00071 0.00111 2.06144 A19 2.13273 0.00010 -0.00078 0.00004 -0.00076 2.13197 A20 1.73829 -0.00082 -0.00211 -0.00104 -0.00315 1.73514 A21 1.73114 -0.00010 -0.00165 -0.00029 -0.00194 1.72920 A22 1.55798 -0.00114 -0.00519 -0.00174 -0.00694 1.55104 A23 1.48223 -0.00015 0.00083 0.00026 0.00114 1.48338 A24 2.06151 0.00225 0.00311 0.00083 0.00388 2.06540 A25 2.09580 0.00003 0.00038 0.00021 0.00051 2.09632 A26 2.09247 -0.00026 -0.00041 0.00000 -0.00047 2.09200 A27 2.00838 -0.00015 0.00098 0.00014 0.00102 2.00941 A28 1.33436 -0.00185 -0.00406 -0.00121 -0.00529 1.32907 A29 1.73342 0.00027 0.00067 -0.00011 0.00055 1.73397 A30 1.72805 -0.00042 -0.00103 0.00023 -0.00079 1.72725 A31 1.63098 0.00031 0.00011 0.00056 0.00068 1.63166 A32 2.09708 0.00014 0.00133 -0.00082 0.00053 2.09761 A33 2.09264 -0.00021 -0.00065 0.00031 -0.00032 2.09232 A34 2.01000 -0.00001 -0.00071 0.00025 -0.00042 2.00959 D1 0.24213 0.00042 0.00074 0.00034 0.00104 0.24317 D2 2.92875 -0.00138 0.00174 0.00107 0.00283 2.93159 D3 -1.61098 0.00008 -0.00045 0.00048 0.00004 -1.61094 D4 -1.21102 0.00027 -0.00212 0.00003 -0.00211 -1.21313 D5 3.11953 0.00049 0.00200 0.00055 0.00251 3.12204 D6 -0.47703 -0.00131 0.00301 0.00129 0.00430 -0.47273 D7 1.26642 0.00015 0.00081 0.00069 0.00150 1.26793 D8 1.66638 0.00034 -0.00086 0.00025 -0.00064 1.66574 D9 -0.24602 -0.00019 0.00361 0.00006 0.00366 -0.24236 D10 -2.94102 0.00006 0.00430 0.00091 0.00522 -2.93580 D11 1.60263 -0.00029 0.00483 0.00125 0.00607 1.60870 D12 -3.12341 -0.00028 0.00271 -0.00040 0.00230 -3.12111 D13 0.46477 -0.00002 0.00341 0.00045 0.00387 0.46863 D14 -1.27477 -0.00038 0.00394 0.00079 0.00472 -1.27005 D15 -0.94874 -0.00045 -0.00625 -0.00193 -0.00820 -0.95694 D16 -3.09268 -0.00021 -0.00547 -0.00176 -0.00722 -3.09990 D17 -3.08996 -0.00014 -0.00702 -0.00220 -0.00922 -3.09919 D18 1.04927 0.00010 -0.00623 -0.00202 -0.00823 1.04104 D19 0.96787 -0.00026 -0.00414 -0.00151 -0.00564 0.96223 D20 3.11079 -0.00016 -0.00282 -0.00234 -0.00516 3.10563 D21 -1.14503 -0.00017 -0.00362 -0.00193 -0.00556 -1.15059 D22 3.10952 -0.00013 -0.00255 -0.00188 -0.00443 3.10509 D23 -1.03075 -0.00003 -0.00124 -0.00272 -0.00394 -1.03470 D24 0.99661 -0.00003 -0.00204 -0.00231 -0.00435 0.99226 D25 -1.14544 -0.00016 -0.00347 -0.00183 -0.00530 -1.15074 D26 0.99748 -0.00006 -0.00216 -0.00266 -0.00482 0.99266 D27 3.02484 -0.00006 -0.00296 -0.00225 -0.00522 3.01962 D28 -1.61758 0.00038 0.00324 0.00142 0.00468 -1.61290 D29 -1.21864 0.00057 0.00207 0.00120 0.00323 -1.21541 D30 0.24229 -0.00027 0.00001 0.00047 0.00046 0.24275 D31 2.92777 -0.00127 0.00195 0.00138 0.00337 2.93114 D32 1.26083 0.00045 0.00384 0.00165 0.00548 1.26632 D33 1.65977 0.00064 0.00266 0.00143 0.00403 1.66381 D34 3.12070 -0.00020 0.00061 0.00069 0.00126 3.12196 D35 -0.47700 -0.00120 0.00255 0.00160 0.00417 -0.47283 D36 1.61036 -0.00046 0.00074 -0.00009 0.00065 1.61100 D37 -0.24303 -0.00018 0.00108 -0.00001 0.00107 -0.24197 D38 -2.93663 0.00001 0.00111 0.00059 0.00170 -2.93493 D39 -1.26812 -0.00054 0.00055 -0.00052 0.00004 -1.26808 D40 -3.12151 -0.00026 0.00090 -0.00045 0.00046 -3.12105 D41 0.46808 -0.00007 0.00092 0.00016 0.00109 0.46917 D42 0.28178 0.00046 0.00527 0.00138 0.00662 0.28841 D43 2.14718 0.00042 0.00019 -0.00037 -0.00025 2.14693 D44 -1.42873 -0.00049 0.00190 0.00051 0.00242 -1.42630 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.018405 0.001800 NO RMS Displacement 0.004679 0.001200 NO Predicted change in Energy=-4.489967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427589 -0.509516 0.077980 2 1 0 -1.752544 0.496187 0.279923 3 6 0 -0.505941 -1.078619 0.934694 4 1 0 -0.300946 -0.622734 1.885356 5 1 0 -0.306054 -2.131247 0.881548 6 6 0 -1.707141 -1.046245 -1.162160 7 1 0 -2.416306 -0.566706 -1.810730 8 1 0 -1.570424 -2.096434 -1.333040 9 6 0 1.087851 -1.057927 -1.373296 10 1 0 1.414098 -2.062678 -1.577765 11 6 0 1.367988 -0.524100 -0.130814 12 1 0 2.078729 -1.005546 0.514684 13 1 0 1.234206 0.526168 0.041800 14 6 0 0.165901 -0.487237 -2.226893 15 1 0 -0.041230 -0.939710 -3.178687 16 1 0 -0.037190 0.564479 -2.168390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076018 0.000000 3 C 1.381040 2.112524 0.000000 4 H 2.132780 2.436501 1.074064 0.000000 5 H 2.129219 3.059035 1.072756 1.811979 0.000000 6 C 1.379919 2.112051 2.416759 3.382913 2.704998 7 H 2.132617 2.437447 3.383622 4.258983 3.761556 8 H 2.128307 3.058840 2.704014 3.760511 2.550341 9 C 2.955402 3.635416 2.804892 3.568888 2.859949 10 H 3.637169 4.475088 3.311703 4.124078 3.001973 11 C 2.803402 3.308687 2.225850 2.619162 2.531840 12 H 3.568056 4.121767 2.619593 2.772749 2.662514 13 H 2.856415 2.996377 2.529963 2.659956 3.184247 14 C 2.802168 3.306308 3.285838 4.140881 3.547945 15 H 3.565521 4.117326 4.141878 5.080596 4.239741 16 H 2.851816 2.990206 3.542404 4.232244 4.079380 6 7 8 9 10 6 C 0.000000 7 H 1.074018 0.000000 8 H 1.072748 1.812118 0.000000 9 C 2.802980 3.565356 2.854215 0.000000 10 H 3.308776 4.118762 2.994730 1.075997 0.000000 11 C 3.285229 4.140630 3.542859 1.381018 2.112585 12 H 4.140806 5.079908 4.233254 2.132850 2.436720 13 H 3.545917 4.237037 4.078502 2.129149 3.059000 14 C 2.225856 2.616734 2.530477 1.379967 2.112198 15 H 2.617822 2.766120 2.661364 2.132660 2.437621 16 H 2.528966 2.658513 3.182621 2.128402 3.058927 11 12 13 14 15 11 C 0.000000 12 H 1.074062 0.000000 13 H 1.072734 1.811901 0.000000 14 C 2.416593 3.382869 2.704669 0.000000 15 H 3.383513 4.259056 3.761260 1.074033 0.000000 16 H 2.703932 3.760449 2.550070 1.072741 1.811988 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 -1.444786 0.002276 0.308307 2 1 0 -1.803496 0.003494 1.322773 3 6 0 -1.085550 -1.207758 -0.252085 4 1 0 -1.370401 -2.127532 0.223822 5 1 0 -0.910441 -1.276341 -1.308228 6 6 0 -1.082361 1.208998 -0.254403 7 1 0 -1.363094 2.131442 0.218674 8 1 0 -0.903352 1.273990 -1.310112 9 6 0 1.445646 -0.000552 -0.307965 10 1 0 1.806756 -0.000210 -1.321557 11 6 0 1.082494 -1.209638 0.251893 12 1 0 1.366078 -2.130230 -0.223185 13 1 0 0.905168 -1.277594 1.307684 14 6 0 1.084632 1.206953 0.254093 15 1 0 1.368276 2.128822 -0.218402 16 1 0 0.904057 1.272475 1.309496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5576292 3.6125751 2.3092816 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 227.1388889838 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: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000045 0.000057 -0.001017 Ang= -0.12 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) = -231.614020729 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.000181739 -0.000006250 0.000371410 2 1 -0.000020710 -0.000002941 -0.000026486 3 6 0.010541848 0.003260170 -0.006263758 4 1 0.000036094 -0.000023454 -0.000003504 5 1 0.000033273 -0.000009823 -0.000044136 6 6 0.010361471 0.003002794 -0.006085932 7 1 -0.000066065 -0.000010221 0.000050467 8 1 -0.000040189 -0.000010367 -0.000003285 9 6 0.000128178 -0.000026744 0.000377661 10 1 -0.000041494 -0.000012198 -0.000023054 11 6 -0.010716614 -0.003220906 0.005938051 12 1 -0.000016986 0.000014316 0.000024933 13 1 0.000006970 0.000029545 -0.000018609 14 6 -0.010501666 -0.002991505 0.005762396 15 1 0.000050556 -0.000009148 -0.000012454 16 1 0.000063595 0.000016732 -0.000043699 ------------------------------------------------------------------- Cartesian Forces: Max 0.010716614 RMS 0.003616192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011945813 RMS 0.001545317 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 3 4 5 6 7 8 DE= -8.40D-06 DEPred=-4.49D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 1.4270D+00 1.0214D-01 Trust test= 1.87D+00 RLast= 3.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00584 0.01165 0.02098 0.02296 0.02404 Eigenvalues --- 0.03391 0.03935 0.04790 0.04910 0.05550 Eigenvalues --- 0.06082 0.06314 0.06687 0.07329 0.07884 Eigenvalues --- 0.08010 0.08313 0.09175 0.09645 0.11232 Eigenvalues --- 0.12857 0.14693 0.15386 0.15530 0.15957 Eigenvalues --- 0.20215 0.30185 0.32811 0.34395 0.36525 Eigenvalues --- 0.36558 0.36732 0.36950 0.36956 0.36973 Eigenvalues --- 0.37485 0.42531 0.46915 0.47592 0.54903 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.77752332D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63887 -0.81329 0.12909 0.10846 -0.06313 Iteration 1 RMS(Cart)= 0.00182298 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000638 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 0.00000 -0.00004 0.00000 -0.00003 2.03335 R2 2.60979 -0.00003 -0.00030 -0.00044 -0.00074 2.60904 R3 2.60767 0.00006 0.00067 0.00012 0.00079 2.60846 R4 2.02969 0.00050 -0.00007 0.00004 -0.00003 2.02966 R5 2.02721 0.00060 0.00004 -0.00005 -0.00001 2.02721 R6 4.20625 -0.00670 -0.00001 0.00000 0.00000 4.20625 R7 4.78094 -0.00256 0.00065 0.00023 0.00089 4.78182 R8 5.02659 -0.00104 0.00274 -0.00018 0.00256 5.02915 R9 4.78448 -0.00263 -0.00072 -0.00066 -0.00137 4.78311 R10 2.02960 0.00001 0.00009 -0.00003 0.00005 2.02965 R11 2.02720 0.00001 0.00010 -0.00007 0.00003 2.02723 R12 4.20626 -0.01195 0.00000 0.00000 0.00000 4.20626 R13 2.03334 0.00000 0.00001 -0.00001 0.00000 2.03334 R14 2.60975 -0.00006 -0.00056 -0.00017 -0.00073 2.60901 R15 2.60776 0.00000 0.00064 0.00006 0.00069 2.60845 R16 2.02968 0.00000 -0.00008 0.00005 -0.00003 2.02965 R17 2.02717 0.00056 -0.00012 0.00013 0.00001 2.02718 R18 2.02963 0.00001 0.00004 -0.00002 0.00003 2.02965 R19 2.02719 0.00000 0.00015 -0.00012 0.00003 2.02722 A1 2.06040 0.00006 0.00050 -0.00004 0.00046 2.06086 A2 2.06125 -0.00017 -0.00005 -0.00008 -0.00013 2.06112 A3 2.13225 0.00013 -0.00048 0.00019 -0.00029 2.13196 A4 2.09616 -0.00023 0.00032 0.00026 0.00057 2.09674 A5 2.09205 -0.00035 -0.00053 0.00024 -0.00029 2.09176 A6 1.73375 -0.00085 0.00034 -0.00022 0.00013 1.73387 A7 1.54949 -0.00104 -0.00068 -0.00027 -0.00095 1.54853 A8 2.00951 -0.00013 0.00025 -0.00011 0.00014 2.00964 A9 1.72873 0.00082 -0.00003 -0.00033 -0.00037 1.72835 A10 2.06777 0.00212 -0.00032 -0.00035 -0.00066 2.06710 A11 2.09763 0.00009 -0.00033 -0.00020 -0.00053 2.09710 A12 2.09222 -0.00020 0.00003 -0.00005 -0.00003 2.09219 A13 1.73324 0.00046 0.00095 -0.00021 0.00074 1.73399 A14 2.00983 0.00002 -0.00055 0.00019 -0.00036 2.00947 A15 1.72606 -0.00039 0.00100 0.00045 0.00145 1.72751 A16 1.63326 0.00012 -0.00001 -0.00007 -0.00008 1.63318 A17 2.06055 0.00010 0.00016 0.00012 0.00027 2.06083 A18 2.06144 -0.00017 -0.00010 -0.00024 -0.00034 2.06110 A19 2.13197 0.00009 -0.00008 0.00016 0.00008 2.13205 A20 1.73514 -0.00074 -0.00093 -0.00031 -0.00123 1.73390 A21 1.72920 -0.00006 -0.00063 -0.00016 -0.00079 1.72842 A22 1.55104 -0.00098 -0.00211 -0.00035 -0.00246 1.54858 A23 1.48338 -0.00016 0.00044 -0.00014 0.00031 1.48369 A24 2.06540 0.00218 0.00068 0.00016 0.00085 2.06625 A25 2.09632 0.00007 0.00034 0.00018 0.00050 2.09682 A26 2.09200 -0.00028 -0.00002 0.00007 0.00003 2.09202 A27 2.00941 -0.00021 0.00027 -0.00008 0.00015 2.00956 A28 1.32907 -0.00180 -0.00131 -0.00020 -0.00150 1.32757 A29 1.73397 0.00028 0.00025 -0.00023 0.00003 1.73400 A30 1.72725 -0.00040 0.00038 0.00012 0.00050 1.72775 A31 1.63166 0.00026 0.00120 0.00016 0.00135 1.63301 A32 2.09761 0.00012 -0.00033 -0.00017 -0.00051 2.09711 A33 2.09232 -0.00020 -0.00009 -0.00007 -0.00016 2.09216 A34 2.00959 0.00002 -0.00036 0.00023 -0.00013 2.00946 D1 0.24317 0.00043 0.00042 -0.00026 0.00016 0.24332 D2 2.93159 -0.00141 0.00054 0.00069 0.00124 2.93283 D3 -1.61094 0.00007 0.00013 0.00019 0.00033 -1.61062 D4 -1.21313 0.00032 -0.00046 0.00017 -0.00030 -1.21343 D5 3.12204 0.00049 0.00029 0.00001 0.00031 3.12235 D6 -0.47273 -0.00135 0.00042 0.00096 0.00139 -0.47134 D7 1.26793 0.00014 0.00001 0.00047 0.00048 1.26841 D8 1.66574 0.00039 -0.00058 0.00044 -0.00014 1.66559 D9 -0.24236 -0.00021 0.00029 -0.00036 -0.00007 -0.24243 D10 -2.93580 0.00001 0.00258 -0.00024 0.00234 -2.93346 D11 1.60870 -0.00036 0.00200 -0.00002 0.00198 1.61069 D12 -3.12111 -0.00032 0.00033 -0.00064 -0.00031 -3.12142 D13 0.46863 -0.00009 0.00263 -0.00053 0.00210 0.47073 D14 -1.27005 -0.00046 0.00205 -0.00030 0.00175 -1.26830 D15 -0.95694 -0.00030 -0.00263 -0.00022 -0.00285 -0.95979 D16 -3.09990 -0.00014 -0.00253 -0.00026 -0.00278 -3.10268 D17 -3.09919 -0.00005 -0.00305 -0.00033 -0.00338 -3.10257 D18 1.04104 0.00011 -0.00295 -0.00038 -0.00331 1.03773 D19 0.96223 -0.00026 -0.00224 -0.00027 -0.00252 0.95971 D20 3.10563 -0.00017 -0.00241 -0.00049 -0.00289 3.10274 D21 -1.15059 -0.00016 -0.00247 -0.00020 -0.00267 -1.15326 D22 3.10509 -0.00015 -0.00202 -0.00041 -0.00243 3.10266 D23 -1.03470 -0.00006 -0.00218 -0.00063 -0.00280 -1.03750 D24 0.99226 -0.00005 -0.00225 -0.00034 -0.00258 0.98968 D25 -1.15074 -0.00016 -0.00243 -0.00017 -0.00260 -1.15334 D26 0.99266 -0.00007 -0.00259 -0.00038 -0.00297 0.98969 D27 3.01962 -0.00006 -0.00265 -0.00009 -0.00275 3.01687 D28 -1.61290 0.00032 0.00157 0.00040 0.00197 -1.61093 D29 -1.21541 0.00056 0.00108 0.00044 0.00152 -1.21389 D30 0.24275 -0.00020 0.00033 0.00006 0.00039 0.24314 D31 2.93114 -0.00131 0.00166 0.00046 0.00213 2.93327 D32 1.26632 0.00037 0.00148 0.00050 0.00198 1.26830 D33 1.66381 0.00061 0.00099 0.00055 0.00153 1.66534 D34 3.12196 -0.00016 0.00023 0.00017 0.00040 3.12236 D35 -0.47283 -0.00126 0.00157 0.00056 0.00215 -0.47068 D36 1.61100 -0.00045 0.00022 -0.00021 0.00000 1.61101 D37 -0.24197 -0.00019 -0.00029 -0.00015 -0.00044 -0.24241 D38 -2.93493 -0.00002 0.00176 -0.00019 0.00158 -2.93335 D39 -1.26808 -0.00054 0.00027 -0.00037 -0.00010 -1.26818 D40 -3.12105 -0.00028 -0.00024 -0.00031 -0.00055 -3.12160 D41 0.46917 -0.00011 0.00182 -0.00035 0.00147 0.47065 D42 0.28841 0.00036 0.00222 0.00014 0.00236 0.29077 D43 2.14693 0.00047 -0.00018 -0.00017 -0.00034 2.14659 D44 -1.42630 -0.00051 0.00112 0.00027 0.00141 -1.42489 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006380 0.001800 NO RMS Displacement 0.001823 0.001200 NO Predicted change in Energy=-7.296872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427486 -0.509552 0.078851 2 1 0 -1.752834 0.495743 0.282091 3 6 0 -0.505618 -1.079644 0.934036 4 1 0 -0.299996 -0.625724 1.885484 5 1 0 -0.304927 -2.131974 0.878172 6 6 0 -1.707423 -1.044971 -1.162233 7 1 0 -2.417221 -0.564522 -1.809481 8 1 0 -1.572370 -2.095267 -1.333871 9 6 0 1.087908 -1.058119 -1.372219 10 1 0 1.413658 -2.063309 -1.575333 11 6 0 1.367927 -0.522639 -0.130854 12 1 0 2.078496 -1.002801 0.515759 13 1 0 1.232691 0.527624 0.040698 14 6 0 0.166172 -0.488278 -2.227207 15 1 0 -0.040164 -0.942319 -3.178442 16 1 0 -0.035406 0.563885 -2.171239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.380647 2.112445 0.000000 4 H 2.132758 2.437067 1.074048 0.000000 5 H 2.128686 3.058863 1.072752 1.812041 0.000000 6 C 1.380335 2.112328 2.416584 3.383075 2.704038 7 H 2.132696 2.437262 3.383261 4.259009 3.760607 8 H 2.128677 3.058960 2.704229 3.760684 2.549685 9 C 2.955290 3.636075 2.803319 3.567334 2.856118 10 H 3.636287 4.474979 3.308799 4.120742 2.996320 11 C 2.803298 3.308591 2.225851 2.618819 2.531113 12 H 3.567365 4.120597 2.618875 2.770480 2.662157 13 H 2.855475 2.995438 2.530431 2.661312 3.184194 14 C 2.803230 3.308694 3.285494 4.141308 3.545003 15 H 3.566778 4.120261 4.141012 5.080463 4.235740 16 H 2.855356 2.995501 3.544717 4.235821 4.079118 6 7 8 9 10 6 C 0.000000 7 H 1.074045 0.000000 8 H 1.072763 1.811948 0.000000 9 C 2.803238 3.566618 2.855560 0.000000 10 H 3.308898 4.120293 2.995944 1.076000 0.000000 11 C 3.285475 4.140880 3.544820 1.380629 2.112410 12 H 4.141330 5.080384 4.235969 2.132789 2.437080 13 H 3.544625 4.235305 4.078893 2.128820 3.058960 14 C 2.225856 2.618058 2.530412 1.380334 2.112317 15 H 2.618280 2.768969 2.660711 2.132698 2.437247 16 H 2.530247 2.660303 3.183478 2.128653 3.058928 11 12 13 14 15 11 C 0.000000 12 H 1.074045 0.000000 13 H 1.072740 1.811979 0.000000 14 C 2.416628 3.383132 2.704240 0.000000 15 H 3.383289 4.259050 3.760819 1.074047 0.000000 16 H 2.704265 3.760724 2.549912 1.072760 1.811942 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 -1.445111 0.000225 0.308309 2 1 0 -1.804770 0.000114 1.322420 3 6 0 -1.083862 -1.208239 -0.253206 4 1 0 -1.367740 -2.129327 0.220702 5 1 0 -0.906684 -1.274632 -1.309140 6 6 0 -1.083654 1.208345 -0.253049 7 1 0 -1.366397 2.129681 0.221049 8 1 0 -0.905823 1.275052 -1.308865 9 6 0 1.445147 -0.000067 -0.308249 10 1 0 1.805095 -0.000263 -1.322257 11 6 0 1.083623 -1.208470 0.253176 12 1 0 1.367357 -2.129636 -0.220662 13 1 0 0.905677 -1.275013 1.308959 14 6 0 1.083909 1.208158 0.253018 15 1 0 1.367059 2.129414 -0.220997 16 1 0 0.905907 1.274899 1.308799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5577444 3.6125826 2.3093813 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 227.1399843556 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: "H:\Computational\Tutorial\Chair Boat\chair_ts_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000025 -0.000455 Ang= -0.05 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) = -231.614022075 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000079791 -0.000004738 0.000085705 2 1 0.000003089 0.000008666 -0.000016452 3 6 0.010483073 0.003161884 -0.006050846 4 1 0.000021353 -0.000007574 -0.000000639 5 1 0.000035668 -0.000008953 0.000007365 6 6 0.010454871 0.003082198 -0.006030584 7 1 -0.000020719 -0.000000774 0.000019094 8 1 -0.000000060 -0.000001488 0.000011324 9 6 0.000055326 0.000002476 0.000097259 10 1 -0.000014028 -0.000007942 -0.000004261 11 6 -0.010610103 -0.003175563 0.005965455 12 1 -0.000007492 -0.000000810 0.000010098 13 1 0.000017123 0.000022470 -0.000006919 14 6 -0.010529236 -0.003068827 0.005914755 15 1 0.000018741 -0.000005030 -0.000002209 16 1 0.000012603 0.000004005 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.010610103 RMS 0.003609076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012125575 RMS 0.001553783 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 3 4 5 6 7 8 9 DE= -1.35D-06 DEPred=-7.30D-07 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.4270D+00 4.1384D-02 Trust test= 1.84D+00 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00580 0.01118 0.02133 0.02281 0.02463 Eigenvalues --- 0.03396 0.03723 0.04764 0.04855 0.05445 Eigenvalues --- 0.05536 0.06295 0.06688 0.07362 0.07581 Eigenvalues --- 0.08001 0.08310 0.09180 0.09645 0.11262 Eigenvalues --- 0.12816 0.14723 0.15406 0.15528 0.15891 Eigenvalues --- 0.20412 0.30216 0.32503 0.34405 0.36524 Eigenvalues --- 0.36565 0.36732 0.36939 0.36950 0.36971 Eigenvalues --- 0.37362 0.39255 0.42544 0.47591 0.54952 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.45007331D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38500 -0.53364 0.17235 -0.02230 -0.00141 Iteration 1 RMS(Cart)= 0.00020220 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 0.00002 0.00001 2.03336 R2 2.60904 0.00012 -0.00024 -0.00001 -0.00025 2.60880 R3 2.60846 -0.00006 0.00022 0.00000 0.00023 2.60868 R4 2.02966 0.00051 0.00002 -0.00001 0.00000 2.02966 R5 2.02721 0.00059 0.00001 0.00002 0.00003 2.02724 R6 4.20625 -0.00664 0.00000 0.00000 0.00000 4.20625 R7 4.78182 -0.00255 0.00015 0.00007 0.00022 4.78204 R8 5.02915 -0.00101 0.00008 -0.00021 -0.00013 5.02902 R9 4.78311 -0.00257 -0.00007 -0.00028 -0.00035 4.78276 R10 2.02965 0.00000 0.00002 -0.00001 0.00001 2.02966 R11 2.02723 0.00000 -0.00001 0.00002 0.00000 2.02723 R12 4.20626 -0.01213 0.00000 0.00000 0.00000 4.20626 R13 2.03334 0.00000 0.00000 0.00002 0.00002 2.03336 R14 2.60901 0.00006 -0.00019 -0.00007 -0.00025 2.60876 R15 2.60845 -0.00012 0.00021 0.00003 0.00024 2.60869 R16 2.02965 0.00000 0.00001 -0.00001 0.00000 2.02965 R17 2.02718 0.00055 0.00007 -0.00002 0.00005 2.02723 R18 2.02965 0.00000 0.00001 -0.00001 0.00000 2.02966 R19 2.02722 0.00000 -0.00002 0.00004 0.00001 2.02723 A1 2.06086 0.00003 0.00008 0.00004 0.00012 2.06098 A2 2.06112 -0.00017 -0.00017 0.00000 -0.00018 2.06094 A3 2.13196 0.00016 0.00009 -0.00004 0.00005 2.13201 A4 2.09674 -0.00022 0.00013 0.00002 0.00015 2.09689 A5 2.09176 -0.00031 0.00004 0.00015 0.00019 2.09195 A6 1.73387 -0.00092 -0.00001 -0.00005 -0.00006 1.73382 A7 1.54853 -0.00109 -0.00007 -0.00004 -0.00011 1.54843 A8 2.00964 -0.00016 -0.00010 -0.00001 -0.00012 2.00953 A9 1.72835 0.00084 -0.00013 -0.00015 -0.00028 1.72808 A10 2.06710 0.00211 -0.00004 -0.00018 -0.00022 2.06688 A11 2.09710 0.00009 -0.00019 0.00001 -0.00018 2.09692 A12 2.09219 -0.00020 0.00002 -0.00011 -0.00009 2.09211 A13 1.73399 0.00049 -0.00001 -0.00008 -0.00009 1.73389 A14 2.00947 0.00004 -0.00003 0.00007 0.00004 2.00950 A15 1.72751 -0.00045 0.00039 0.00007 0.00045 1.72796 A16 1.63318 0.00011 0.00010 0.00009 0.00019 1.63337 A17 2.06083 0.00008 0.00011 -0.00001 0.00010 2.06093 A18 2.06110 -0.00013 -0.00023 0.00009 -0.00014 2.06096 A19 2.13205 0.00006 0.00011 -0.00010 0.00002 2.13207 A20 1.73390 -0.00073 -0.00014 0.00001 -0.00012 1.73378 A21 1.72842 -0.00005 -0.00005 -0.00009 -0.00014 1.72827 A22 1.54858 -0.00095 -0.00018 0.00003 -0.00015 1.54843 A23 1.48369 -0.00016 0.00001 -0.00015 -0.00014 1.48355 A24 2.06625 0.00214 0.00008 0.00008 0.00016 2.06641 A25 2.09682 0.00008 0.00011 -0.00001 0.00010 2.09692 A26 2.09202 -0.00027 0.00001 0.00001 0.00002 2.09204 A27 2.00956 -0.00022 -0.00007 0.00002 -0.00005 2.00950 A28 1.32757 -0.00176 -0.00015 -0.00003 -0.00018 1.32739 A29 1.73400 0.00034 -0.00007 -0.00002 -0.00009 1.73391 A30 1.72775 -0.00042 0.00020 0.00003 0.00022 1.72797 A31 1.63301 0.00019 0.00031 0.00006 0.00037 1.63338 A32 2.09711 0.00011 -0.00019 -0.00002 -0.00021 2.09689 A33 2.09216 -0.00019 -0.00002 -0.00003 -0.00005 2.09211 A34 2.00946 0.00002 0.00003 0.00003 0.00006 2.00952 D1 0.24332 0.00040 0.00001 -0.00013 -0.00012 0.24320 D2 2.93283 -0.00138 0.00017 0.00025 0.00043 2.93325 D3 -1.61062 0.00007 0.00013 0.00007 0.00020 -1.61042 D4 -1.21343 0.00033 0.00010 0.00006 0.00016 -1.21327 D5 3.12235 0.00047 -0.00004 -0.00012 -0.00016 3.12219 D6 -0.47134 -0.00132 0.00012 0.00026 0.00039 -0.47095 D7 1.26841 0.00013 0.00008 0.00008 0.00016 1.26857 D8 1.66559 0.00039 0.00005 0.00007 0.00012 1.66571 D9 -0.24243 -0.00019 -0.00034 -0.00015 -0.00049 -0.24292 D10 -2.93346 -0.00001 0.00017 -0.00009 0.00008 -2.93339 D11 1.61069 -0.00038 0.00006 -0.00013 -0.00007 1.61062 D12 -3.12142 -0.00028 -0.00032 -0.00017 -0.00049 -3.12191 D13 0.47073 -0.00010 0.00019 -0.00011 0.00007 0.47081 D14 -1.26830 -0.00047 0.00007 -0.00014 -0.00007 -1.26837 D15 -0.95979 -0.00026 -0.00015 -0.00003 -0.00018 -0.95997 D16 -3.10268 -0.00011 -0.00022 0.00001 -0.00021 -3.10289 D17 -3.10257 -0.00001 -0.00025 0.00001 -0.00024 -3.10281 D18 1.03773 0.00014 -0.00032 0.00005 -0.00027 1.03746 D19 0.95971 -0.00024 -0.00030 0.00016 -0.00015 0.95957 D20 3.10274 -0.00015 -0.00047 0.00013 -0.00033 3.10241 D21 -1.15326 -0.00015 -0.00035 0.00018 -0.00016 -1.15343 D22 3.10266 -0.00013 -0.00039 0.00016 -0.00023 3.10243 D23 -1.03750 -0.00004 -0.00055 0.00014 -0.00041 -1.03792 D24 0.98968 -0.00004 -0.00043 0.00018 -0.00025 0.98944 D25 -1.15334 -0.00014 -0.00035 0.00026 -0.00009 -1.15342 D26 0.98969 -0.00005 -0.00051 0.00024 -0.00027 0.98942 D27 3.01687 -0.00005 -0.00039 0.00029 -0.00010 3.01677 D28 -1.61093 0.00030 0.00026 0.00008 0.00034 -1.61059 D29 -1.21389 0.00055 0.00025 0.00012 0.00037 -1.21352 D30 0.24314 -0.00020 0.00015 -0.00003 0.00012 0.24326 D31 2.93327 -0.00131 0.00027 0.00000 0.00028 2.93355 D32 1.26830 0.00034 0.00019 0.00004 0.00023 1.26853 D33 1.66534 0.00059 0.00018 0.00009 0.00027 1.66561 D34 3.12236 -0.00016 0.00008 -0.00006 0.00001 3.12238 D35 -0.47068 -0.00127 0.00020 -0.00003 0.00017 -0.47051 D36 1.61101 -0.00043 -0.00010 -0.00015 -0.00025 1.61076 D37 -0.24241 -0.00019 -0.00023 -0.00016 -0.00039 -0.24280 D38 -2.93335 -0.00005 0.00023 -0.00011 0.00012 -2.93323 D39 -1.26818 -0.00050 -0.00008 -0.00010 -0.00018 -1.26836 D40 -3.12160 -0.00025 -0.00021 -0.00011 -0.00032 -3.12192 D41 0.47065 -0.00012 0.00025 -0.00006 0.00019 0.47084 D42 0.29077 0.00032 0.00013 -0.00004 0.00009 0.29086 D43 2.14659 0.00045 -0.00004 0.00006 0.00002 2.14661 D44 -1.42489 -0.00052 0.00012 0.00009 0.00021 -1.42469 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-2.199356D-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) 1.3806 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3803 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.074 -DE/DX = 0.0005 ! ! R5 R(3,5) 1.0728 -DE/DX = 0.0006 ! ! R6 R(3,11) 2.2259 -DE/DX = -0.0066 ! ! R7 R(3,13) 2.5304 -DE/DX = -0.0025 ! ! R8 R(4,13) 2.6613 -DE/DX = -0.001 ! ! R9 R(5,11) 2.5311 -DE/DX = -0.0026 ! ! R10 R(6,7) 1.074 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0728 -DE/DX = 0.0 ! ! R12 R(6,14) 2.2259 -DE/DX = -0.0121 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3806 -DE/DX = 0.0001 ! ! R15 R(9,14) 1.3803 -DE/DX = -0.0001 ! ! R16 R(11,12) 1.074 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0727 -DE/DX = 0.0006 ! ! R18 R(14,15) 1.074 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0728 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0784 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.0934 -DE/DX = -0.0002 ! ! A3 A(3,1,6) 122.1521 -DE/DX = 0.0002 ! ! A4 A(1,3,4) 120.1342 -DE/DX = -0.0002 ! ! A5 A(1,3,5) 119.8489 -DE/DX = -0.0003 ! ! A6 A(1,3,11) 99.3437 -DE/DX = -0.0009 ! ! A7 A(1,3,13) 88.7245 -DE/DX = -0.0011 ! ! A8 A(4,3,5) 115.144 -DE/DX = -0.0002 ! ! A9 A(4,3,11) 99.0273 -DE/DX = 0.0008 ! ! A10 A(5,3,13) 118.4363 -DE/DX = 0.0021 ! ! A11 A(1,6,7) 120.1552 -DE/DX = 0.0001 ! ! A12 A(1,6,8) 119.8738 -DE/DX = -0.0002 ! ! A13 A(1,6,14) 99.3502 -DE/DX = 0.0005 ! ! A14 A(7,6,8) 115.134 -DE/DX = 0.0 ! ! A15 A(7,6,14) 98.9788 -DE/DX = -0.0004 ! ! A16 A(8,6,14) 93.5744 -DE/DX = 0.0001 ! ! A17 A(10,9,11) 118.0767 -DE/DX = 0.0001 ! ! A18 A(10,9,14) 118.0925 -DE/DX = -0.0001 ! ! A19 A(11,9,14) 122.1574 -DE/DX = 0.0001 ! ! A20 A(3,11,9) 99.3454 -DE/DX = -0.0007 ! ! A21 A(3,11,12) 99.031 -DE/DX = 0.0 ! ! A22 A(5,11,9) 88.7271 -DE/DX = -0.0009 ! ! A23 A(5,11,12) 85.009 -DE/DX = -0.0002 ! ! A24 A(5,11,13) 118.3873 -DE/DX = 0.0021 ! ! A25 A(9,11,12) 120.1388 -DE/DX = 0.0001 ! ! A26 A(9,11,13) 119.8642 -DE/DX = -0.0003 ! ! A27 A(12,11,13) 115.1391 -DE/DX = -0.0002 ! ! A28 A(4,13,11) 76.064 -DE/DX = -0.0018 ! ! A29 A(6,14,9) 99.3506 -DE/DX = 0.0003 ! ! A30 A(6,14,15) 98.9929 -DE/DX = -0.0004 ! ! A31 A(6,14,16) 93.5644 -DE/DX = 0.0002 ! ! A32 A(9,14,15) 120.1554 -DE/DX = 0.0001 ! ! A33 A(9,14,16) 119.8719 -DE/DX = -0.0002 ! ! A34 A(15,14,16) 115.1336 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 13.9414 -DE/DX = 0.0004 ! ! D2 D(2,1,3,5) 168.0386 -DE/DX = -0.0014 ! ! D3 D(2,1,3,11) -92.2815 -DE/DX = 0.0001 ! ! D4 D(2,1,3,13) -69.5244 -DE/DX = 0.0003 ! ! D5 D(6,1,3,4) 178.8973 -DE/DX = 0.0005 ! ! D6 D(6,1,3,5) -27.0055 -DE/DX = -0.0013 ! ! D7 D(6,1,3,11) 72.6744 -DE/DX = 0.0001 ! ! D8 D(6,1,3,13) 95.4315 -DE/DX = 0.0004 ! ! D9 D(2,1,6,7) -13.8904 -DE/DX = -0.0002 ! ! D10 D(2,1,6,8) -168.0751 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) 92.2855 -DE/DX = -0.0004 ! ! D12 D(3,1,6,7) -178.8441 -DE/DX = -0.0003 ! ! D13 D(3,1,6,8) 26.9711 -DE/DX = -0.0001 ! ! D14 D(3,1,6,14) -72.6683 -DE/DX = -0.0005 ! ! D15 D(1,3,11,9) -54.9919 -DE/DX = -0.0003 ! ! D16 D(1,3,11,12) -177.7705 -DE/DX = -0.0001 ! ! D17 D(4,3,11,9) -177.764 -DE/DX = 0.0 ! ! D18 D(4,3,11,12) 59.4574 -DE/DX = 0.0001 ! ! D19 D(1,6,14,9) 54.9875 -DE/DX = -0.0002 ! ! D20 D(1,6,14,15) 177.7738 -DE/DX = -0.0001 ! ! D21 D(1,6,14,16) -66.0772 -DE/DX = -0.0001 ! ! D22 D(7,6,14,9) 177.7693 -DE/DX = -0.0001 ! ! D23 D(7,6,14,15) -59.4445 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) 56.7046 -DE/DX = 0.0 ! ! D25 D(8,6,14,9) -66.0812 -DE/DX = -0.0001 ! ! D26 D(8,6,14,15) 56.705 -DE/DX = -0.0001 ! ! D27 D(8,6,14,16) 172.8541 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -92.2995 -DE/DX = 0.0003 ! ! D29 D(10,9,11,5) -69.5508 -DE/DX = 0.0005 ! ! D30 D(10,9,11,12) 13.9306 -DE/DX = -0.0002 ! ! D31 D(10,9,11,13) 168.0642 -DE/DX = -0.0013 ! ! D32 D(14,9,11,3) 72.6682 -DE/DX = 0.0003 ! ! D33 D(14,9,11,5) 95.4168 -DE/DX = 0.0006 ! ! D34 D(14,9,11,12) 178.8982 -DE/DX = -0.0002 ! ! D35 D(14,9,11,13) -26.9682 -DE/DX = -0.0013 ! ! D36 D(10,9,14,6) 92.304 -DE/DX = -0.0004 ! ! D37 D(10,9,14,15) -13.8892 -DE/DX = -0.0002 ! ! D38 D(10,9,14,16) -168.0686 -DE/DX = -0.0001 ! ! D39 D(11,9,14,6) -72.6614 -DE/DX = -0.0005 ! ! D40 D(11,9,14,15) -178.8545 -DE/DX = -0.0003 ! ! D41 D(11,9,14,16) 26.966 -DE/DX = -0.0001 ! ! D42 D(5,11,13,4) 16.6598 -DE/DX = 0.0003 ! ! D43 D(9,11,13,4) 122.9906 -DE/DX = 0.0005 ! ! D44 D(12,11,13,4) -81.6404 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427486 -0.509552 0.078851 2 1 0 -1.752834 0.495743 0.282091 3 6 0 -0.505618 -1.079644 0.934036 4 1 0 -0.299996 -0.625724 1.885484 5 1 0 -0.304927 -2.131974 0.878172 6 6 0 -1.707423 -1.044971 -1.162233 7 1 0 -2.417221 -0.564522 -1.809481 8 1 0 -1.572370 -2.095267 -1.333871 9 6 0 1.087908 -1.058119 -1.372219 10 1 0 1.413658 -2.063309 -1.575333 11 6 0 1.367927 -0.522639 -0.130854 12 1 0 2.078496 -1.002801 0.515759 13 1 0 1.232691 0.527624 0.040698 14 6 0 0.166172 -0.488278 -2.227207 15 1 0 -0.040164 -0.942319 -3.178442 16 1 0 -0.035406 0.563885 -2.171239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.380647 2.112445 0.000000 4 H 2.132758 2.437067 1.074048 0.000000 5 H 2.128686 3.058863 1.072752 1.812041 0.000000 6 C 1.380335 2.112328 2.416584 3.383075 2.704038 7 H 2.132696 2.437262 3.383261 4.259009 3.760607 8 H 2.128677 3.058960 2.704229 3.760684 2.549685 9 C 2.955290 3.636075 2.803319 3.567334 2.856118 10 H 3.636287 4.474979 3.308799 4.120742 2.996320 11 C 2.803298 3.308591 2.225851 2.618819 2.531113 12 H 3.567365 4.120597 2.618875 2.770480 2.662157 13 H 2.855475 2.995438 2.530431 2.661312 3.184194 14 C 2.803230 3.308694 3.285494 4.141308 3.545003 15 H 3.566778 4.120261 4.141012 5.080463 4.235740 16 H 2.855356 2.995501 3.544717 4.235821 4.079118 6 7 8 9 10 6 C 0.000000 7 H 1.074045 0.000000 8 H 1.072763 1.811948 0.000000 9 C 2.803238 3.566618 2.855560 0.000000 10 H 3.308898 4.120293 2.995944 1.076000 0.000000 11 C 3.285475 4.140880 3.544820 1.380629 2.112410 12 H 4.141330 5.080384 4.235969 2.132789 2.437080 13 H 3.544625 4.235305 4.078893 2.128820 3.058960 14 C 2.225856 2.618058 2.530412 1.380334 2.112317 15 H 2.618280 2.768969 2.660711 2.132698 2.437247 16 H 2.530247 2.660303 3.183478 2.128653 3.058928 11 12 13 14 15 11 C 0.000000 12 H 1.074045 0.000000 13 H 1.072740 1.811979 0.000000 14 C 2.416628 3.383132 2.704240 0.000000 15 H 3.383289 4.259050 3.760819 1.074047 0.000000 16 H 2.704265 3.760724 2.549912 1.072760 1.811942 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 -1.445111 0.000225 0.308309 2 1 0 -1.804770 0.000114 1.322420 3 6 0 -1.083862 -1.208239 -0.253206 4 1 0 -1.367740 -2.129327 0.220702 5 1 0 -0.906684 -1.274632 -1.309140 6 6 0 -1.083654 1.208345 -0.253049 7 1 0 -1.366397 2.129681 0.221049 8 1 0 -0.905823 1.275052 -1.308865 9 6 0 1.445147 -0.000067 -0.308249 10 1 0 1.805095 -0.000263 -1.322257 11 6 0 1.083623 -1.208470 0.253176 12 1 0 1.367357 -2.129636 -0.220662 13 1 0 0.905677 -1.275013 1.308959 14 6 0 1.083909 1.208158 0.253018 15 1 0 1.367059 2.129414 -0.220997 16 1 0 0.905907 1.274899 1.308799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5577444 3.6125826 2.3093813 ********************************************************************** 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 -- -11.17054 -11.16989 -11.16960 -11.16936 -11.15333 Alpha occ. eigenvalues -- -11.15330 -1.08826 -1.04037 -0.93830 -0.88041 Alpha occ. eigenvalues -- -0.75742 -0.74718 -0.65297 -0.63765 -0.60298 Alpha occ. eigenvalues -- -0.57970 -0.52971 -0.51356 -0.50382 -0.49533 Alpha occ. eigenvalues -- -0.47912 -0.30558 -0.29600 Alpha virt. eigenvalues -- 0.15199 0.17202 0.28200 0.28797 0.31372 Alpha virt. eigenvalues -- 0.31725 0.32701 0.32966 0.37673 0.38202 Alpha virt. eigenvalues -- 0.38736 0.38776 0.41728 0.53998 0.54047 Alpha virt. eigenvalues -- 0.58346 0.58779 0.87375 0.88103 0.88497 Alpha virt. eigenvalues -- 0.93160 0.98335 0.99920 1.05918 1.07094 Alpha virt. eigenvalues -- 1.07226 1.08173 1.11307 1.13393 1.17940 Alpha virt. eigenvalues -- 1.23955 1.30107 1.30428 1.31620 1.33974 Alpha virt. eigenvalues -- 1.34789 1.38075 1.40354 1.40946 1.43278 Alpha virt. eigenvalues -- 1.46200 1.51378 1.60682 1.64380 1.65972 Alpha virt. eigenvalues -- 1.75646 1.85328 1.96829 2.22450 2.25821 Alpha virt. eigenvalues -- 2.64608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269314 0.405649 0.441287 -0.046299 -0.051862 0.441563 2 H 0.405649 0.463609 -0.040715 -0.002109 0.002185 -0.040719 3 C 0.441287 -0.040715 5.296558 0.389934 0.397093 -0.105173 4 H -0.046299 -0.002109 0.389934 0.470812 -0.023548 0.003025 5 H -0.051862 0.002185 0.397093 -0.023548 0.469168 0.000594 6 C 0.441563 -0.040719 -0.105173 0.003025 0.000594 5.296725 7 H -0.046294 -0.002109 0.003023 -0.000057 -0.000013 0.389945 8 H -0.051838 0.002184 0.000589 -0.000013 0.001809 0.397123 9 C -0.036642 0.000026 -0.033976 0.000457 -0.003431 -0.033986 10 H 0.000026 0.000003 0.000123 -0.000006 0.000249 0.000124 11 C -0.033987 0.000124 0.096498 -0.006098 -0.010816 -0.016504 12 H 0.000457 -0.000006 -0.006089 -0.000029 -0.000211 0.000115 13 H -0.003437 0.000250 -0.010839 -0.000211 0.000476 0.000302 14 C -0.033995 0.000123 -0.016505 0.000115 0.000301 0.096047 15 H 0.000458 -0.000006 0.000115 0.000000 -0.000005 -0.006086 16 H -0.003442 0.000250 0.000301 -0.000005 0.000003 -0.010834 7 8 9 10 11 12 1 C -0.046294 -0.051838 -0.036642 0.000026 -0.033987 0.000457 2 H -0.002109 0.002184 0.000026 0.000003 0.000124 -0.000006 3 C 0.003023 0.000589 -0.033976 0.000123 0.096498 -0.006089 4 H -0.000057 -0.000013 0.000457 -0.000006 -0.006098 -0.000029 5 H -0.000013 0.001809 -0.003431 0.000249 -0.010816 -0.000211 6 C 0.389945 0.397123 -0.033986 0.000124 -0.016504 0.000115 7 H 0.470769 -0.023555 0.000458 -0.000006 0.000115 0.000000 8 H -0.023555 0.469107 -0.003440 0.000249 0.000301 -0.000005 9 C 0.000458 -0.003440 5.269248 0.405649 0.441311 -0.046294 10 H -0.000006 0.000249 0.405649 0.463592 -0.040716 -0.002108 11 C 0.000115 0.000301 0.441311 -0.040716 5.296496 0.389936 12 H 0.000000 -0.000005 -0.046294 -0.002108 0.389936 0.470790 13 H -0.000005 0.000003 -0.051839 0.002184 0.397096 -0.023552 14 C -0.006094 -0.010828 0.441547 -0.040716 -0.105144 0.003023 15 H -0.000030 -0.000213 -0.046294 -0.002109 0.003022 -0.000057 16 H -0.000213 0.000477 -0.051844 0.002184 0.000590 -0.000013 13 14 15 16 1 C -0.003437 -0.033995 0.000458 -0.003442 2 H 0.000250 0.000123 -0.000006 0.000250 3 C -0.010839 -0.016505 0.000115 0.000301 4 H -0.000211 0.000115 0.000000 -0.000005 5 H 0.000476 0.000301 -0.000005 0.000003 6 C 0.000302 0.096047 -0.006086 -0.010834 7 H -0.000005 -0.006094 -0.000030 -0.000213 8 H 0.000003 -0.010828 -0.000213 0.000477 9 C -0.051839 0.441547 -0.046294 -0.051844 10 H 0.002184 -0.040716 -0.002109 0.002184 11 C 0.397096 -0.105144 0.003022 0.000590 12 H -0.023552 0.003023 -0.000057 -0.000013 13 H 0.469144 0.000598 -0.000013 0.001807 14 C 0.000598 5.296729 0.389949 0.397129 15 H -0.000013 0.389949 0.470764 -0.023557 16 H 0.001807 0.397129 -0.023557 0.469112 Mulliken charges: 1 1 C -0.250960 2 H 0.211263 3 C -0.412224 4 H 0.214034 5 H 0.218007 6 C -0.412261 7 H 0.214068 8 H 0.218049 9 C -0.250950 10 H 0.211279 11 C -0.412224 12 H 0.214044 13 H 0.218036 14 C -0.412279 15 H 0.214062 16 H 0.218055 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039697 3 C 0.019817 6 C 0.019857 9 C -0.039671 11 C 0.019855 14 C 0.019838 Electronic spatial extent (au): = 598.5201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9138 YY= -35.6205 ZZ= -36.5751 XY= 0.0014 XZ= -1.8935 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2107 YY= 3.0827 ZZ= 2.1280 XY= 0.0014 XZ= -1.8935 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0030 YYY= 0.0089 ZZZ= -0.0005 XYY= 0.0008 XXY= -0.0120 XXZ= -0.0037 XZZ= -0.0023 YZZ= 0.0011 YYZ= 0.0011 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.7362 YYYY= -307.7367 ZZZZ= -87.1535 XXXY= 0.0097 XXXZ= -13.6517 YYYX= 0.0029 YYYZ= 0.0001 ZZZX= -2.5877 ZZZY= 0.0001 XXYY= -117.1763 XXZZ= -79.5718 YYZZ= -68.7544 XXYZ= 0.0019 YYXZ= -4.1487 ZZXY= 0.0016 N-N= 2.271399843556D+02 E-N=-9.925417800081D+02 KE= 2.311024817025D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RHF|3-21G|C6H10|JOH13|07-Dec-2015| 0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.4274860236,-0.5095521525,0.078850623 6|H,-1.7528339129,0.4957430325,0.2820907079|C,-0.5056181678,-1.0796435 175,0.9340356906|H,-0.2999959178,-0.6257235568,1.8854843604|H,-0.30492 69027,-2.1319737643,0.8781715766|C,-1.7074227398,-1.0449705779,-1.1622 330127|H,-2.4172209959,-0.5645223249,-1.8094807284|H,-1.5723695424,-2. 0952668594,-1.3338714324|C,1.0879081028,-1.0581189155,-1.3722189711|H, 1.4136575047,-2.0633089126,-1.575333259|C,1.3679265953,-0.5226388367,- 0.1308540716|H,2.0784960909,-1.0028006208,0.5157594175|H,1.2326914622, 0.5276241691,0.0406976172|C,0.1661717319,-0.48827812,-2.2272072125|H,- 0.0401640241,-0.9423193535,-3.1784424567|H,-0.0354062207,0.5638851907, -2.1712389294||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6140221|RMSD =5.910e-009|RMSF=3.609e-003|Dipole=-0.000131,-0.0000042,-0.0001852|Qua drupole=-2.3161712,1.5132795,0.8028917,-1.3362193,2.6193291,0.7534313| PG=C01 [X(C6H10)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:19:43 2015.