Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2752. 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 21-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_chair_ts_guess_opt_freeze.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37741 0.90004 -0.23624 H -0.45625 1.47938 0.10887 H 0.34316 -0.16154 -0.07777 C 1.46232 1.49682 -0.86491 C 2.57144 0.80571 -1.33463 H 1.44226 2.56405 -0.99663 H 3.38465 1.31426 -1.814 H 2.64569 -0.26052 -1.23048 C 1.38863 0.59211 -3.18975 H 2.21936 0.01196 -3.54053 H 1.42893 1.65516 -3.33649 C 0.29985 -0.00549 -2.56858 C -0.80582 0.68658 -2.09219 H 0.31385 -1.07421 -2.44861 H -1.62227 0.17734 -1.61912 H -0.87403 1.7543 -2.18466 Add virtual bond connecting atoms C9 and C5 Dist= 4.18D+00. Add virtual bond connecting atoms H10 and H8 Dist= 4.47D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.18D+00. Add virtual bond connecting atoms C13 and H2 Dist= 4.47D+00. Add virtual bond connecting atoms H16 and H2 Dist= 4.44D+00. The following ModRedundant input section has been read: B 1 13 F B 5 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 estimate D2E/DX2 ! ! R2 R(1,3) 1.0739 estimate D2E/DX2 ! ! R3 R(1,4) 1.3887 estimate D2E/DX2 ! ! R4 R(1,13) 2.2114 Frozen ! ! R5 R(2,13) 2.3655 estimate D2E/DX2 ! ! R6 R(2,16) 2.3474 estimate D2E/DX2 ! ! R7 R(4,5) 1.3887 estimate D2E/DX2 ! ! R8 R(4,6) 1.0755 estimate D2E/DX2 ! ! R9 R(5,7) 1.0723 estimate D2E/DX2 ! ! R10 R(5,8) 1.0739 estimate D2E/DX2 ! ! R11 R(5,9) 2.2105 Frozen ! ! R12 R(8,10) 2.3648 estimate D2E/DX2 ! ! R13 R(9,10) 1.0723 estimate D2E/DX2 ! ! R14 R(9,11) 1.0739 estimate D2E/DX2 ! ! R15 R(9,12) 1.3887 estimate D2E/DX2 ! ! R16 R(12,13) 1.3887 estimate D2E/DX2 ! ! R17 R(12,14) 1.0755 estimate D2E/DX2 ! ! R18 R(13,15) 1.0723 estimate D2E/DX2 ! ! R19 R(13,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.505 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.3943 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1007 estimate D2E/DX2 ! ! A4 A(3,1,13) 90.6511 estimate D2E/DX2 ! ! A5 A(4,1,13) 94.5627 estimate D2E/DX2 ! ! A6 A(1,2,16) 83.5227 estimate D2E/DX2 ! ! A7 A(1,4,5) 124.2802 estimate D2E/DX2 ! ! A8 A(1,4,6) 117.8599 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.8599 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.3943 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.1007 estimate D2E/DX2 ! ! A12 A(4,5,9) 84.5251 estimate D2E/DX2 ! ! A13 A(7,5,8) 117.505 estimate D2E/DX2 ! ! A14 A(7,5,9) 94.3848 estimate D2E/DX2 ! ! A15 A(8,5,9) 91.2862 estimate D2E/DX2 ! ! A16 A(5,8,10) 77.1964 estimate D2E/DX2 ! ! A17 A(5,9,10) 84.9667 estimate D2E/DX2 ! ! A18 A(5,9,11) 89.9393 estimate D2E/DX2 ! ! A19 A(5,9,12) 94.9172 estimate D2E/DX2 ! ! A20 A(10,9,11) 117.505 estimate D2E/DX2 ! ! A21 A(10,9,12) 121.3943 estimate D2E/DX2 ! ! A22 A(11,9,12) 121.1007 estimate D2E/DX2 ! ! A23 A(8,10,9) 83.2496 estimate D2E/DX2 ! ! A24 A(9,12,13) 124.2802 estimate D2E/DX2 ! ! A25 A(9,12,14) 117.8599 estimate D2E/DX2 ! ! A26 A(13,12,14) 117.8599 estimate D2E/DX2 ! ! A27 A(1,13,12) 84.8365 estimate D2E/DX2 ! ! A28 A(1,13,15) 94.7597 estimate D2E/DX2 ! ! A29 A(1,13,16) 90.589 estimate D2E/DX2 ! ! A30 A(2,13,12) 111.6281 estimate D2E/DX2 ! ! A31 A(2,13,15) 82.0199 estimate D2E/DX2 ! ! A32 A(12,13,15) 121.3943 estimate D2E/DX2 ! ! A33 A(12,13,16) 121.1007 estimate D2E/DX2 ! ! A34 A(15,13,16) 117.505 estimate D2E/DX2 ! ! D1 D(3,1,2,16) -110.3425 estimate D2E/DX2 ! ! D2 D(4,1,2,16) 69.6575 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D7 D(13,1,4,5) -93.5233 estimate D2E/DX2 ! ! D8 D(13,1,4,6) 86.4767 estimate D2E/DX2 ! ! D9 D(3,1,13,12) -65.3333 estimate D2E/DX2 ! ! D10 D(3,1,13,15) 55.8203 estimate D2E/DX2 ! ! D11 D(3,1,13,16) 173.4855 estimate D2E/DX2 ! ! D12 D(4,1,13,12) 55.9404 estimate D2E/DX2 ! ! D13 D(4,1,13,15) 177.0939 estimate D2E/DX2 ! ! D14 D(4,1,13,16) -65.2409 estimate D2E/DX2 ! ! D15 D(1,2,13,16) -121.3592 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 180.0 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.0 estimate D2E/DX2 ! ! D18 D(1,4,5,9) 88.1958 estimate D2E/DX2 ! ! D19 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D20 D(6,4,5,8) 180.0 estimate D2E/DX2 ! ! D21 D(6,4,5,9) -91.8042 estimate D2E/DX2 ! ! D22 D(4,5,8,10) 106.9595 estimate D2E/DX2 ! ! D23 D(7,5,8,10) -73.0405 estimate D2E/DX2 ! ! D24 D(9,5,8,10) 22.5782 estimate D2E/DX2 ! ! D25 D(4,5,9,10) -177.1114 estimate D2E/DX2 ! ! D26 D(4,5,9,11) 65.262 estimate D2E/DX2 ! ! D27 D(4,5,9,12) -55.9603 estimate D2E/DX2 ! ! D28 D(7,5,9,10) 61.724 estimate D2E/DX2 ! ! D29 D(7,5,9,11) -55.9026 estimate D2E/DX2 ! ! D30 D(7,5,9,12) -177.125 estimate D2E/DX2 ! ! D31 D(8,5,9,10) -55.9875 estimate D2E/DX2 ! ! D32 D(8,5,9,11) -173.6141 estimate D2E/DX2 ! ! D33 D(8,5,9,12) 65.1635 estimate D2E/DX2 ! ! D34 D(5,8,10,9) -52.8286 estimate D2E/DX2 ! ! D35 D(5,9,10,8) 22.2687 estimate D2E/DX2 ! ! D36 D(11,9,10,8) 109.5715 estimate D2E/DX2 ! ! D37 D(12,9,10,8) -70.4285 estimate D2E/DX2 ! ! D38 D(5,9,12,13) 92.9037 estimate D2E/DX2 ! ! D39 D(5,9,12,14) -87.0963 estimate D2E/DX2 ! ! D40 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D41 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D42 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D43 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D44 D(9,12,13,1) -87.5666 estimate D2E/DX2 ! ! D45 D(9,12,13,2) -86.1577 estimate D2E/DX2 ! ! D46 D(9,12,13,15) 180.0 estimate D2E/DX2 ! ! D47 D(9,12,13,16) 0.0 estimate D2E/DX2 ! ! D48 D(14,12,13,1) 92.4334 estimate D2E/DX2 ! ! D49 D(14,12,13,2) 93.8423 estimate D2E/DX2 ! ! D50 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D51 D(14,12,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377406 0.900036 -0.236236 2 1 0 -0.456253 1.479381 0.108865 3 1 0 0.343159 -0.161537 -0.077770 4 6 0 1.462319 1.496818 -0.864911 5 6 0 2.571441 0.805712 -1.334634 6 1 0 1.442258 2.564053 -0.996631 7 1 0 3.384651 1.314256 -1.814004 8 1 0 2.645686 -0.260525 -1.230482 9 6 0 1.388631 0.592113 -3.189755 10 1 0 2.219356 0.011960 -3.540527 11 1 0 1.428930 1.655158 -3.336493 12 6 0 0.299854 -0.005490 -2.568583 13 6 0 -0.805817 0.686581 -2.092194 14 1 0 0.313854 -1.074206 -2.448607 15 1 0 -1.622272 0.177336 -1.619123 16 1 0 -0.874030 1.754297 -2.184659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 1.388675 2.151619 2.149943 0.000000 5 C 2.455436 3.421177 2.735054 1.388675 0.000000 6 H 2.116852 2.450098 3.079150 1.075520 2.116852 7 H 3.421177 4.298516 3.800415 2.151619 1.072251 8 H 2.735054 3.800415 2.576854 2.149943 1.073881 9 C 3.136984 3.882233 3.368301 2.495760 2.210461 10 H 3.885846 4.757128 3.942195 3.152273 2.370648 11 H 3.359689 3.931324 3.885686 2.476873 2.456487 12 C 2.503166 3.153613 2.496073 2.551618 2.709390 13 C 2.211371 2.365457 2.469282 2.703174 3.463231 14 H 2.965849 3.695205 2.540609 3.230671 3.141931 15 H 2.536412 2.457817 2.520620 3.438687 4.250061 16 H 2.468240 2.347418 3.096926 2.695655 3.673368 6 7 8 9 10 6 H 0.000000 7 H 2.450098 0.000000 8 H 3.079150 1.834803 0.000000 9 C 2.949782 2.529482 2.479098 0.000000 10 H 3.686254 2.456577 2.364807 1.072251 0.000000 11 H 2.510223 2.501806 3.096065 1.073881 1.834803 12 C 3.221595 3.439055 2.712653 1.388675 2.151619 13 C 3.127140 4.246339 3.681363 2.455436 3.421177 14 H 4.076575 3.941735 2.753788 2.116852 2.450098 15 H 3.933861 5.138078 4.307926 3.421177 4.298516 16 H 2.726226 4.297370 4.166337 2.735054 3.800415 11 12 13 14 15 11 H 0.000000 12 C 2.149943 0.000000 13 C 2.735054 1.388675 0.000000 14 H 3.079150 1.075520 2.116852 0.000000 15 H 3.800415 2.151619 1.072251 2.450098 0.000000 16 H 2.576854 2.149943 1.073881 3.079150 1.834803 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296577 -1.518037 0.266380 2 1 0 0.984218 -2.148546 -0.262137 3 1 0 0.474977 -1.357456 1.313094 4 6 0 -0.785170 -0.929575 -0.375457 5 6 0 -1.711046 -0.104417 0.249272 6 1 0 -0.914335 -1.125718 -1.425022 7 1 0 -2.530352 0.326154 -0.292088 8 1 0 -1.631921 0.126065 1.295139 9 6 0 -0.298216 1.515753 -0.265607 10 1 0 -0.982182 2.151371 0.261558 11 1 0 -0.484168 1.344665 -1.309337 12 6 0 0.788337 0.933980 0.374208 13 6 0 1.709890 0.102812 -0.248944 14 1 0 0.925066 1.140646 1.420792 15 1 0 2.533232 -0.322140 0.290729 16 1 0 1.623236 -0.138143 -1.291849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6640541 3.9199263 2.5051322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7529880330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. 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) = -231.565158156 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17858 -11.17832 -11.16313 -11.16282 -11.15401 Alpha occ. eigenvalues -- -11.15340 -1.10040 -1.02632 -0.95170 -0.87246 Alpha occ. eigenvalues -- -0.76055 -0.75802 -0.65298 -0.63906 -0.61505 Alpha occ. eigenvalues -- -0.58162 -0.54110 -0.51827 -0.50131 -0.49900 Alpha occ. eigenvalues -- -0.48819 -0.29312 -0.27138 Alpha virt. eigenvalues -- 0.12948 0.20036 0.26713 0.27408 0.27812 Alpha virt. eigenvalues -- 0.29622 0.33383 0.33543 0.36718 0.37580 Alpha virt. eigenvalues -- 0.38392 0.38817 0.42821 0.52739 0.55498 Alpha virt. eigenvalues -- 0.57693 0.61179 0.88441 0.88682 0.91853 Alpha virt. eigenvalues -- 0.95114 0.96062 1.00566 1.04860 1.04949 Alpha virt. eigenvalues -- 1.06029 1.09082 1.13134 1.13461 1.18969 Alpha virt. eigenvalues -- 1.21731 1.29536 1.30532 1.32430 1.34988 Alpha virt. eigenvalues -- 1.35747 1.37342 1.41860 1.42195 1.42847 Alpha virt. eigenvalues -- 1.48546 1.56657 1.60124 1.64323 1.72998 Alpha virt. eigenvalues -- 1.79804 1.83605 2.13186 2.20201 2.25477 Alpha virt. eigenvalues -- 2.75619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380746 0.393901 0.401246 0.468246 -0.094342 -0.037729 2 H 0.393901 0.456548 -0.020266 -0.046431 0.002384 -0.001349 3 H 0.401246 -0.020266 0.464250 -0.051574 0.001656 0.001866 4 C 0.468246 -0.046431 -0.051574 5.362239 0.457627 0.404996 5 C -0.094342 0.002384 0.001656 0.457627 5.329682 -0.039542 6 H -0.037729 -0.001349 0.001866 0.404996 -0.039542 0.453691 7 H 0.002365 -0.000045 0.000011 -0.046408 0.390465 -0.001270 8 H 0.001810 0.000006 0.001405 -0.049881 0.396487 0.001832 9 C -0.026987 0.000257 0.000780 -0.080854 0.046061 0.000280 10 H 0.000251 -0.000001 -0.000008 0.000178 -0.007820 0.000002 11 H 0.000792 -0.000009 0.000012 -0.005782 -0.013966 0.000543 12 C -0.079668 0.000163 -0.005254 -0.111385 -0.045114 0.001017 13 C 0.045944 -0.008116 -0.013222 -0.045588 -0.008797 0.000404 14 H 0.000368 0.000000 0.000517 0.000987 0.000403 0.000005 15 H -0.004536 -0.000812 -0.000178 0.000875 0.000010 -0.000001 16 H -0.011734 -0.000903 0.000797 -0.002063 0.000227 0.000609 7 8 9 10 11 12 1 C 0.002365 0.001810 -0.026987 0.000251 0.000792 -0.079668 2 H -0.000045 0.000006 0.000257 -0.000001 -0.000009 0.000163 3 H 0.000011 0.001405 0.000780 -0.000008 0.000012 -0.005254 4 C -0.046408 -0.049881 -0.080854 0.000178 -0.005782 -0.111385 5 C 0.390465 0.396487 0.046061 -0.007820 -0.013966 -0.045114 6 H -0.001270 0.001832 0.000280 0.000002 0.000543 0.001017 7 H 0.452451 -0.020565 -0.004800 -0.000818 -0.000181 0.000871 8 H -0.020565 0.454920 -0.011188 -0.000847 0.000800 -0.001823 9 C -0.004800 -0.011188 5.382764 0.393726 0.401520 0.467770 10 H -0.000818 -0.000847 0.393726 0.456022 -0.020278 -0.046238 11 H -0.000181 0.000800 0.401520 -0.020278 0.464947 -0.051587 12 C 0.000871 -0.001823 0.467770 -0.046238 -0.051587 5.358830 13 C 0.000012 0.000222 -0.094492 0.002383 0.001692 0.457904 14 H -0.000001 0.000573 -0.037712 -0.001353 0.001864 0.405097 15 H 0.000000 0.000000 0.002364 -0.000044 0.000012 -0.046265 16 H 0.000000 0.000008 0.001839 0.000006 0.001399 -0.049938 13 14 15 16 1 C 0.045944 0.000368 -0.004536 -0.011734 2 H -0.008116 0.000000 -0.000812 -0.000903 3 H -0.013222 0.000517 -0.000178 0.000797 4 C -0.045588 0.000987 0.000875 -0.002063 5 C -0.008797 0.000403 0.000010 0.000227 6 H 0.000404 0.000005 -0.000001 0.000609 7 H 0.000012 -0.000001 0.000000 0.000000 8 H 0.000222 0.000573 0.000000 0.000008 9 C -0.094492 -0.037712 0.002364 0.001839 10 H 0.002383 -0.001353 -0.000044 0.000006 11 H 0.001692 0.001864 0.000012 0.001399 12 C 0.457904 0.405097 -0.046265 -0.049938 13 C 5.329986 -0.039439 0.390413 0.396725 14 H -0.039439 0.453597 -0.001280 0.001831 15 H 0.390413 -0.001280 0.452223 -0.020614 16 H 0.396725 0.001831 -0.020614 0.455667 Mulliken charges: 1 1 C -0.440674 2 H 0.224672 3 H 0.217962 4 C -0.255181 5 C -0.415422 6 H 0.214646 7 H 0.227912 8 H 0.226241 9 C -0.441329 10 H 0.224840 11 H 0.218222 12 C -0.254380 13 C -0.416032 14 H 0.214545 15 H 0.227833 16 H 0.226144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001960 4 C -0.040535 5 C 0.038731 9 C 0.001733 12 C -0.039835 13 C 0.037945 Electronic spatial extent (au): = 566.7867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0053 Y= 0.0002 Z= 0.0037 Tot= 0.0065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1665 YY= -43.9907 ZZ= -36.1312 XY= -5.6110 XZ= 0.8268 YZ= 1.6477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2630 YY= -4.5612 ZZ= 3.2983 XY= -5.6110 XZ= 0.8268 YZ= 1.6477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0257 YYY= 0.0665 ZZZ= 0.0297 XYY= 0.0168 XXY= 0.0202 XXZ= 0.0549 XZZ= -0.0351 YZZ= -0.0400 YYZ= 0.0846 XYZ= 0.0576 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -358.5176 YYYY= -343.3881 ZZZZ= -91.5259 XXXY= -24.2420 XXXZ= 7.6353 YYYX= -23.0805 YYYZ= 9.2140 ZZZX= 1.5803 ZZZY= 3.4482 XXYY= -119.1672 XXZZ= -74.9773 YYZZ= -68.5481 XXYZ= 2.2470 YYXZ= 0.2487 ZZXY= -2.7192 N-N= 2.317529880330D+02 E-N=-1.001710777634D+03 KE= 2.311960429791D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001289855 0.012027094 -0.032024072 2 1 0.006752565 0.001410585 0.012504959 3 1 0.004924917 0.004451658 0.012159626 4 6 0.030844663 0.005782108 0.073029992 5 6 -0.041754920 0.009077472 -0.022673078 6 1 -0.000036959 -0.000076891 -0.000728554 7 1 0.002958053 0.000635471 0.006564132 8 1 0.005936064 0.003521512 0.010509838 9 6 0.001529288 -0.012172081 0.031874905 10 1 -0.006652620 -0.001272403 -0.012376179 11 1 -0.005162743 -0.004511357 -0.012876565 12 6 -0.030680767 -0.005405936 -0.071882409 13 6 0.041706801 -0.009496462 0.022514302 14 1 0.000036973 0.000076763 0.000737251 15 1 -0.002876307 -0.000540521 -0.006394896 16 1 -0.006235154 -0.003507012 -0.010939252 ------------------------------------------------------------------- Cartesian Forces: Max 0.073029992 RMS 0.020771644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021228761 RMS 0.007812068 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 --- 0.01158 0.02149 0.02239 0.02239 0.02771 Eigenvalues --- 0.03293 0.03483 0.03769 0.04247 0.04467 Eigenvalues --- 0.04795 0.05100 0.06138 0.07252 0.07929 Eigenvalues --- 0.08039 0.08193 0.08574 0.08653 0.09483 Eigenvalues --- 0.11634 0.11736 0.12852 0.16000 0.16000 Eigenvalues --- 0.19621 0.32493 0.33425 0.34114 0.34978 Eigenvalues --- 0.36541 0.36541 0.36744 0.36744 0.36947 Eigenvalues --- 0.36947 0.39948 0.44030 0.47550 0.47550 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.54167181D-02 EMin= 1.15846437D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.06028798 RMS(Int)= 0.00337067 Iteration 2 RMS(Cart)= 0.00263798 RMS(Int)= 0.00191926 Iteration 3 RMS(Cart)= 0.00001032 RMS(Int)= 0.00191924 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00191924 Iteration 1 RMS(Cart)= 0.00017157 RMS(Int)= 0.00009881 Iteration 2 RMS(Cart)= 0.00005074 RMS(Int)= 0.00010863 Iteration 3 RMS(Cart)= 0.00001559 RMS(Int)= 0.00011510 Iteration 4 RMS(Cart)= 0.00000520 RMS(Int)= 0.00011747 Iteration 5 RMS(Cart)= 0.00000197 RMS(Int)= 0.00011833 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.00011865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 -0.00910 0.00000 -0.02335 -0.02309 2.00317 R2 2.02934 -0.00276 0.00000 -0.00663 -0.00663 2.02272 R3 2.62422 -0.02123 0.00000 -0.04050 -0.04010 2.58411 R4 4.17889 0.01072 0.00000 0.00000 0.00001 4.17889 R5 4.47007 0.01410 0.00000 0.09633 0.09561 4.56568 R6 4.43598 0.00700 0.00000 0.08696 0.08525 4.52123 R7 2.62422 -0.01554 0.00000 -0.02956 -0.02936 2.59485 R8 2.03244 0.00001 0.00000 0.00003 0.00003 2.03247 R9 2.02626 -0.00039 0.00000 -0.00093 -0.00093 2.02533 R10 2.02934 -0.00100 0.00000 -0.00073 -0.00051 2.02884 R11 4.17717 0.01799 0.00000 0.00000 0.00000 4.17716 R12 4.46884 0.01179 0.00000 0.06380 0.06239 4.53123 R13 2.02626 -0.00512 0.00000 -0.01085 -0.01095 2.01531 R14 2.02934 -0.00290 0.00000 -0.00695 -0.00695 2.02239 R15 2.62422 -0.02100 0.00000 -0.03977 -0.04016 2.58405 R16 2.62422 -0.01441 0.00000 -0.02735 -0.02754 2.59668 R17 2.03244 0.00001 0.00000 0.00002 0.00002 2.03245 R18 2.02626 -0.00037 0.00000 -0.00089 -0.00089 2.02537 R19 2.02934 -0.00227 0.00000 -0.00382 -0.00325 2.02609 A1 2.05085 -0.00108 0.00000 -0.00286 -0.00466 2.04619 A2 2.11873 -0.00169 0.00000 -0.01282 -0.01493 2.10380 A3 2.11361 0.00278 0.00000 0.01568 0.01274 2.12634 A4 1.58216 -0.00127 0.00000 0.01009 0.00914 1.59130 A5 1.65043 0.00202 0.00000 0.04004 0.04244 1.69287 A6 1.45775 -0.00171 0.00000 -0.04491 -0.04513 1.41261 A7 2.16910 -0.00510 0.00000 -0.02950 -0.03682 2.13228 A8 2.05704 0.00285 0.00000 0.01620 0.01514 2.07218 A9 2.05704 0.00225 0.00000 0.01330 0.01226 2.06930 A10 2.11873 -0.00197 0.00000 -0.00913 -0.01503 2.10370 A11 2.11361 0.00283 0.00000 0.01630 0.01129 2.12489 A12 1.47524 0.01571 0.00000 0.13585 0.13738 1.61262 A13 2.05085 -0.00086 0.00000 -0.00718 -0.00895 2.04190 A14 1.64732 0.00194 0.00000 0.02790 0.02718 1.67451 A15 1.59325 -0.00888 0.00000 -0.01859 -0.01886 1.57439 A16 1.34733 0.00920 0.00000 0.02348 0.02329 1.37062 A17 1.48295 0.00762 0.00000 0.05709 0.05708 1.54003 A18 1.56974 -0.00089 0.00000 0.01689 0.01641 1.58615 A19 1.65662 -0.00051 0.00000 0.02949 0.03165 1.68827 A20 2.05085 0.00048 0.00000 0.00065 -0.00145 2.04940 A21 2.11873 -0.00288 0.00000 -0.01327 -0.01459 2.10415 A22 2.11361 0.00239 0.00000 0.01262 0.00961 2.12321 A23 1.45298 -0.00485 0.00000 -0.04589 -0.04540 1.40758 A24 2.16910 -0.00496 0.00000 -0.02810 -0.03521 2.13389 A25 2.05704 0.00278 0.00000 0.01552 0.01577 2.07281 A26 2.05704 0.00218 0.00000 0.01258 0.01297 2.07001 A27 1.48068 0.01497 0.00000 0.11599 0.11745 1.59813 A28 1.65387 0.00026 0.00000 0.01831 0.01811 1.67198 A29 1.58108 -0.00472 0.00000 -0.00742 -0.00835 1.57273 A30 1.94828 0.01139 0.00000 0.10245 0.10348 2.05176 A31 1.43152 0.00149 0.00000 0.01829 0.01784 1.44935 A32 2.11873 -0.00332 0.00000 -0.01394 -0.01695 2.10178 A33 2.11361 0.00438 0.00000 0.02599 0.02096 2.13457 A34 2.05085 -0.00106 0.00000 -0.01205 -0.01359 2.03726 D1 -1.92584 0.00026 0.00000 -0.03437 -0.03413 -1.95997 D2 1.21575 0.00615 0.00000 0.08823 0.08909 1.30484 D3 3.14159 0.01300 0.00000 0.09483 0.09258 -3.04902 D4 0.00000 -0.00031 0.00000 -0.05569 -0.05668 -0.05668 D5 0.00000 0.01911 0.00000 0.22183 0.22155 0.22155 D6 -3.14159 0.00580 0.00000 0.07131 0.07230 -3.06929 D7 -1.63229 0.01904 0.00000 0.18376 0.18241 -1.44988 D8 1.50930 0.00573 0.00000 0.03323 0.03315 1.54245 D9 -1.14028 0.00272 0.00000 0.01665 0.01438 -1.12591 D10 0.97425 0.00001 0.00000 0.00658 0.00809 0.98234 D11 3.02789 -0.00151 0.00000 -0.00526 -0.00548 3.02241 D12 0.97634 0.00551 0.00000 0.03590 0.03186 1.00820 D13 3.09087 0.00280 0.00000 0.02583 0.02558 3.11645 D14 -1.13867 0.00128 0.00000 0.01399 0.01200 -1.12667 D15 -2.11812 0.00071 0.00000 0.00055 0.00086 -2.11726 D16 3.14159 -0.00160 0.00000 -0.03148 -0.03040 3.11120 D17 0.00000 -0.01235 0.00000 -0.20618 -0.20602 -0.20602 D18 1.53931 -0.01357 0.00000 -0.14747 -0.14440 1.39491 D19 0.00000 0.01172 0.00000 0.11905 0.11862 0.11862 D20 3.14159 0.00096 0.00000 -0.05566 -0.05700 3.08459 D21 -1.60229 -0.00025 0.00000 0.00306 0.00462 -1.59767 D22 1.86679 0.00955 0.00000 0.13599 0.13827 2.00507 D23 -1.27480 -0.00080 0.00000 -0.03214 -0.03143 -1.30623 D24 0.39406 -0.00334 0.00000 -0.01092 -0.01121 0.38285 D25 -3.09118 -0.00106 0.00000 -0.00456 -0.00208 -3.09326 D26 1.13904 -0.00127 0.00000 -0.00083 0.00172 1.14075 D27 -0.97669 -0.00356 0.00000 -0.01671 -0.01226 -0.98895 D28 1.07729 0.00055 0.00000 0.00214 0.00015 1.07744 D29 -0.97568 0.00034 0.00000 0.00588 0.00395 -0.97173 D30 -3.09141 -0.00195 0.00000 -0.01000 -0.01003 -3.10144 D31 -0.97717 0.00216 0.00000 0.00935 0.00952 -0.96764 D32 -3.03014 0.00195 0.00000 0.01309 0.01332 -3.01681 D33 1.13732 -0.00034 0.00000 -0.00279 -0.00065 1.13666 D34 -0.92203 0.00058 0.00000 0.01985 0.01978 -0.90225 D35 0.38866 -0.00156 0.00000 -0.00618 -0.00566 0.38300 D36 1.91238 0.00138 0.00000 0.04287 0.04275 1.95513 D37 -1.22921 -0.00576 0.00000 -0.07621 -0.07686 -1.30607 D38 1.62148 -0.01869 0.00000 -0.16581 -0.16438 1.45709 D39 -1.52012 -0.00749 0.00000 -0.04118 -0.04058 -1.56070 D40 3.14159 -0.01021 0.00000 -0.08170 -0.07999 3.06160 D41 0.00000 0.00098 0.00000 0.04293 0.04381 0.04381 D42 0.00000 -0.01762 0.00000 -0.20505 -0.20474 -0.20474 D43 3.14159 -0.00642 0.00000 -0.08042 -0.08093 3.06066 D44 -1.52833 0.00977 0.00000 0.11167 0.10943 -1.41889 D45 -1.50374 0.00785 0.00000 0.10104 0.09973 -1.40401 D46 3.14159 0.00016 0.00000 0.01889 0.01827 -3.12332 D47 0.00000 0.01282 0.00000 0.17042 0.17147 0.17147 D48 1.61327 -0.00142 0.00000 -0.01296 -0.01418 1.59909 D49 1.63786 -0.00334 0.00000 -0.02359 -0.02388 1.61397 D50 0.00000 -0.01103 0.00000 -0.10574 -0.10534 -0.10534 D51 3.14159 0.00163 0.00000 0.04579 0.04786 -3.09373 Item Value Threshold Converged? Maximum Force 0.021181 0.000450 NO RMS Force 0.007494 0.000300 NO Maximum Displacement 0.252293 0.001800 NO RMS Displacement 0.060897 0.001200 NO Predicted change in Energy=-3.286548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390059 0.929676 -0.213702 2 1 0 -0.423895 1.503026 0.150181 3 1 0 0.368265 -0.124377 -0.028767 4 6 0 1.482622 1.543434 -0.761001 5 6 0 2.506808 0.834202 -1.338526 6 1 0 1.477019 2.614098 -0.863123 7 1 0 3.337863 1.343258 -1.784482 8 1 0 2.591172 -0.230063 -1.225082 9 6 0 1.376316 0.552365 -3.217007 10 1 0 2.190853 -0.031939 -3.580936 11 1 0 1.400417 1.604970 -3.408769 12 6 0 0.283707 -0.050259 -2.657638 13 6 0 -0.742907 0.669096 -2.094835 14 1 0 0.279230 -1.120828 -2.554572 15 1 0 -1.577847 0.165830 -1.649518 16 1 0 -0.820508 1.733459 -2.197967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.060030 0.000000 3 H 1.070375 1.818786 0.000000 4 C 1.367454 2.113456 2.135311 0.000000 5 C 2.398952 3.354489 2.684718 1.373136 0.000000 6 H 2.107251 2.423786 3.069972 1.075537 2.110569 7 H 3.365702 4.233116 3.749000 2.128263 1.071759 8 H 2.685662 3.739730 2.526590 2.142323 1.073614 9 C 3.183536 3.934777 3.411600 2.650563 2.210460 10 H 3.937744 4.807730 3.993529 3.306876 2.424547 11 H 3.418376 4.000579 3.934513 2.649758 2.470645 12 C 2.635224 3.285916 2.631274 2.752179 2.732125 13 C 2.211374 2.416052 2.476477 2.737985 3.340645 14 H 3.113924 3.833365 2.716713 3.429773 3.203594 15 H 2.552976 2.521630 2.549197 3.471848 4.150644 16 H 2.459440 2.392530 3.093568 2.721284 3.552229 6 7 8 9 10 6 H 0.000000 7 H 2.434477 0.000000 8 H 3.075972 1.829157 0.000000 9 C 3.130759 2.554469 2.460860 0.000000 10 H 3.859738 2.536543 2.397824 1.066455 0.000000 11 H 2.739437 2.541751 3.090911 1.070202 1.825898 12 C 3.426817 3.468741 2.721937 1.367422 2.118967 13 C 3.198158 4.147710 3.561045 2.400834 3.362573 14 H 4.271460 4.002499 2.811776 2.107603 2.427634 15 H 3.993074 5.056557 4.209228 3.366528 4.239409 16 H 2.799279 4.197056 4.054810 2.694338 3.754667 11 12 13 14 15 11 H 0.000000 12 C 2.133313 0.000000 13 C 2.682559 1.374101 0.000000 14 H 3.068663 1.075528 2.111860 0.000000 15 H 3.746485 2.128000 1.071778 2.433792 0.000000 16 H 2.532797 2.147612 1.072160 3.079536 1.825328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404983 -1.511509 0.279651 2 1 0 -0.094655 -2.385593 -0.233513 3 1 0 -0.168272 -1.444950 1.321400 4 6 0 -1.201023 -0.587981 -0.339498 5 6 0 -1.535176 0.604376 0.253906 6 1 0 -1.461840 -0.739484 -1.371875 7 1 0 -2.138305 1.321384 -0.266482 8 1 0 -1.345989 0.790201 1.294254 9 6 0 0.408684 1.516680 -0.270734 10 1 0 0.101143 2.393480 0.252685 11 1 0 0.173943 1.457168 -1.313176 12 6 0 1.195424 0.581143 0.342173 13 6 0 1.535933 -0.603058 -0.266001 14 1 0 1.463940 0.726156 1.373498 15 1 0 2.140831 -1.323003 0.248282 16 1 0 1.336051 -0.793264 -1.302049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6086355 3.8719164 2.4547539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1719539914 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:\Y3C Physical\lkb_chair_ts_guess_opt_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975746 0.008604 -0.011614 0.218428 Ang= 25.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. 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) = -231.597215950 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015555618 0.000483679 -0.023306619 2 1 -0.003099386 0.004634039 0.015367970 3 1 0.003927365 0.001336507 0.008374017 4 6 0.018429565 0.002996028 0.030934060 5 6 -0.015723063 0.002764434 -0.023543516 6 1 0.000233000 -0.000241845 -0.000026610 7 1 0.003715659 -0.000941753 0.003483734 8 1 0.004332386 0.003344371 0.008547277 9 6 0.019533763 -0.002131070 0.023508769 10 1 -0.000771638 -0.001831039 -0.013211375 11 1 -0.003686199 -0.001349700 -0.008773619 12 6 -0.020809156 -0.002262067 -0.033965317 13 6 0.017135853 -0.005546022 0.025322507 14 1 -0.000206184 0.000375455 0.000544720 15 1 -0.003692866 0.000676732 -0.003496703 16 1 -0.003763481 -0.002307750 -0.009759295 ------------------------------------------------------------------- Cartesian Forces: Max 0.033965317 RMS 0.012326492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009403217 RMS 0.003398481 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.21D-02 DEPred=-3.29D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 5.0454D-01 2.0370D+00 Trust test= 9.75D-01 RLast= 6.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01098 0.02096 0.02248 0.02267 0.02661 Eigenvalues --- 0.03331 0.03429 0.04038 0.04384 0.04525 Eigenvalues --- 0.04981 0.05393 0.06438 0.07225 0.07390 Eigenvalues --- 0.08015 0.08144 0.08222 0.08404 0.09299 Eigenvalues --- 0.11246 0.11627 0.12908 0.15826 0.15860 Eigenvalues --- 0.18597 0.32675 0.33836 0.34358 0.35155 Eigenvalues --- 0.36541 0.36542 0.36744 0.36756 0.36947 Eigenvalues --- 0.36962 0.41004 0.44061 0.47549 0.52364 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.19601151D-02 EMin= 1.09825505D-02 Quartic linear search produced a step of 0.78079. Iteration 1 RMS(Cart)= 0.05798387 RMS(Int)= 0.00740054 Iteration 2 RMS(Cart)= 0.00484109 RMS(Int)= 0.00387360 Iteration 3 RMS(Cart)= 0.00002625 RMS(Int)= 0.00387347 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00387347 Iteration 1 RMS(Cart)= 0.00019581 RMS(Int)= 0.00011880 Iteration 2 RMS(Cart)= 0.00006103 RMS(Int)= 0.00013100 Iteration 3 RMS(Cart)= 0.00002111 RMS(Int)= 0.00014023 Iteration 4 RMS(Cart)= 0.00000835 RMS(Int)= 0.00014433 Iteration 5 RMS(Cart)= 0.00000368 RMS(Int)= 0.00014611 Iteration 6 RMS(Cart)= 0.00000172 RMS(Int)= 0.00014691 Iteration 7 RMS(Cart)= 0.00000082 RMS(Int)= 0.00014728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00317 0.00437 -0.01803 0.03398 0.01713 2.02030 R2 2.02272 0.00005 -0.00517 0.00505 -0.00013 2.02259 R3 2.58411 0.00682 -0.03131 0.05242 0.02144 2.60555 R4 4.17889 -0.00111 0.00000 0.00000 0.00000 4.17889 R5 4.56568 0.00656 0.07465 0.09135 0.16411 4.72978 R6 4.52123 0.00500 0.06656 0.14802 0.21344 4.73467 R7 2.59485 0.00506 -0.02293 0.03895 0.01625 2.61110 R8 2.03247 -0.00024 0.00003 -0.00111 -0.00109 2.03139 R9 2.02533 0.00098 -0.00073 0.00510 0.00437 2.02971 R10 2.02884 -0.00183 -0.00039 -0.00608 -0.00700 2.02184 R11 4.17716 0.00254 0.00000 0.00000 0.00000 4.17716 R12 4.53123 0.00644 0.04872 0.12025 0.16771 4.69894 R13 2.01531 0.00179 -0.00855 0.01773 0.00982 2.02513 R14 2.02239 0.00016 -0.00543 0.00578 0.00036 2.02274 R15 2.58405 0.00669 -0.03136 0.05233 0.02065 2.60470 R16 2.59668 0.00384 -0.02150 0.03294 0.01121 2.60788 R17 2.03245 -0.00032 0.00001 -0.00147 -0.00146 2.03100 R18 2.02537 0.00111 -0.00070 0.00562 0.00492 2.03029 R19 2.02609 -0.00132 -0.00254 -0.00073 -0.00318 2.02291 A1 2.04619 -0.00086 -0.00364 -0.01012 -0.02179 2.02440 A2 2.10380 0.00118 -0.01165 0.02472 0.00577 2.10957 A3 2.12634 -0.00094 0.00995 -0.02619 -0.02467 2.10167 A4 1.59130 0.00070 0.00714 0.03845 0.04616 1.63746 A5 1.69287 0.00112 0.03314 0.01250 0.04644 1.73931 A6 1.41261 -0.00419 -0.03524 -0.04415 -0.07833 1.33428 A7 2.13228 -0.00006 -0.02875 0.03291 -0.00914 2.12314 A8 2.07218 0.00029 0.01182 -0.01250 -0.00203 2.07015 A9 2.06930 -0.00091 0.00957 -0.02281 -0.01393 2.05537 A10 2.10370 0.00052 -0.01173 0.01843 -0.00520 2.09850 A11 2.12489 -0.00032 0.00881 -0.01174 -0.01419 2.11070 A12 1.61262 0.00608 0.10727 0.01172 0.12051 1.73313 A13 2.04190 -0.00117 -0.00699 -0.01691 -0.02859 2.01331 A14 1.67451 0.00157 0.02122 0.02285 0.04251 1.71701 A15 1.57439 -0.00216 -0.01472 0.02471 0.01007 1.58446 A16 1.37062 0.00307 0.01818 -0.01288 0.00404 1.37466 A17 1.54003 0.00455 0.04457 0.04041 0.08488 1.62491 A18 1.58615 0.00095 0.01281 0.03851 0.05211 1.63825 A19 1.68827 0.00018 0.02471 0.01701 0.04237 1.73064 A20 2.04940 -0.00035 -0.00113 -0.01052 -0.02008 2.02932 A21 2.10415 0.00048 -0.01139 0.01821 0.00047 2.10462 A22 2.12321 -0.00081 0.00750 -0.01931 -0.02041 2.10281 A23 1.40758 -0.00452 -0.03545 -0.03676 -0.07084 1.33674 A24 2.13389 0.00050 -0.02749 0.03662 -0.00451 2.12938 A25 2.07281 0.00024 0.01231 -0.01349 -0.00140 2.07141 A26 2.07001 -0.00128 0.01013 -0.02748 -0.01683 2.05318 A27 1.59813 0.00650 0.09170 0.02046 0.11382 1.71194 A28 1.67198 0.00121 0.01414 0.01949 0.03181 1.70378 A29 1.57273 -0.00041 -0.00652 0.03224 0.02533 1.59805 A30 2.05176 0.00693 0.08080 0.01956 0.10072 2.15248 A31 1.44935 0.00019 0.01393 0.01253 0.02503 1.47438 A32 2.10178 0.00041 -0.01324 0.02323 0.00202 2.10380 A33 2.13457 -0.00037 0.01637 -0.02225 -0.01805 2.11652 A34 2.03726 -0.00115 -0.01061 -0.01190 -0.02734 2.00992 D1 -1.95997 -0.00221 -0.02665 -0.05698 -0.08363 -2.04360 D2 1.30484 0.00343 0.06956 0.04876 0.11824 1.42308 D3 -3.04902 0.00351 0.07228 -0.02903 0.04080 -3.00822 D4 -0.05668 -0.00196 -0.04425 -0.04999 -0.09547 -0.15215 D5 0.22155 0.00940 0.17299 0.08028 0.25121 0.47276 D6 -3.06929 0.00393 0.05645 0.05932 0.11494 -2.95435 D7 -1.44988 0.00803 0.14242 0.03139 0.17266 -1.27722 D8 1.54245 0.00256 0.02588 0.01042 0.03639 1.57885 D9 -1.12591 -0.00039 0.01122 -0.02412 -0.01599 -1.14189 D10 0.98234 0.00101 0.00632 0.00388 0.01321 0.99555 D11 3.02241 -0.00013 -0.00428 -0.00335 -0.00853 3.01388 D12 1.00820 -0.00111 0.02488 -0.04329 -0.02534 0.98287 D13 3.11645 0.00028 0.01997 -0.01529 0.00386 3.12031 D14 -1.12667 -0.00085 0.00937 -0.02252 -0.01788 -1.14455 D15 -2.11726 0.00096 0.00067 -0.00510 -0.00501 -2.12227 D16 3.11120 0.00020 -0.02373 0.01100 -0.01169 3.09951 D17 -0.20602 -0.00658 -0.16086 -0.06077 -0.22020 -0.42622 D18 1.39491 -0.00536 -0.11275 -0.02511 -0.13579 1.25912 D19 0.11862 0.00557 0.09262 0.03110 0.12250 0.24113 D20 3.08459 -0.00121 -0.04451 -0.04068 -0.08601 2.99858 D21 -1.59767 0.00001 0.00361 -0.00502 -0.00160 -1.59927 D22 2.00507 0.00532 0.10796 0.02253 0.13049 2.13556 D23 -1.30623 -0.00107 -0.02454 -0.04344 -0.06624 -1.37247 D24 0.38285 -0.00049 -0.00875 -0.00616 -0.01602 0.36684 D25 -3.09326 0.00054 -0.00163 0.01218 0.01489 -3.07836 D26 1.14075 0.00091 0.00134 0.02369 0.02881 1.16956 D27 -0.98895 0.00157 -0.00957 0.03592 0.03397 -0.95499 D28 1.07744 -0.00105 0.00012 -0.01073 -0.01371 1.06373 D29 -0.97173 -0.00068 0.00308 0.00077 0.00020 -0.97154 D30 -3.10144 -0.00002 -0.00783 0.01301 0.00536 -3.09608 D31 -0.96764 0.00029 0.00744 0.00205 0.01066 -0.95698 D32 -3.01681 0.00066 0.01040 0.01356 0.02458 -2.99224 D33 1.13666 0.00132 -0.00051 0.02579 0.02974 1.16640 D34 -0.90225 0.00094 0.01544 0.02296 0.03822 -0.86404 D35 0.38300 -0.00071 -0.00442 -0.01007 -0.01306 0.36994 D36 1.95513 0.00273 0.03338 0.05461 0.08780 2.04293 D37 -1.30607 -0.00364 -0.06002 -0.05442 -0.11371 -1.41978 D38 1.45709 -0.00797 -0.12835 -0.03979 -0.16704 1.29006 D39 -1.56070 -0.00280 -0.03169 0.00370 -0.02735 -1.58804 D40 3.06160 -0.00248 -0.06245 0.02010 -0.04114 3.02046 D41 0.04381 0.00269 0.03421 0.06359 0.09855 0.14236 D42 -0.20474 -0.00908 -0.15986 -0.09285 -0.25102 -0.45576 D43 3.06066 -0.00391 -0.06319 -0.04937 -0.11133 2.94933 D44 -1.41889 0.00435 0.08544 0.04031 0.12403 -1.29486 D45 -1.40401 0.00418 0.07787 0.04683 0.12447 -1.27954 D46 -3.12332 -0.00098 0.01427 0.00293 0.01599 -3.10733 D47 0.17147 0.00797 0.13388 0.09054 0.22323 0.39470 D48 1.59909 -0.00070 -0.01107 -0.00217 -0.01323 1.58586 D49 1.61397 -0.00088 -0.01865 0.00435 -0.01279 1.60118 D50 -0.10534 -0.00604 -0.08225 -0.03955 -0.12127 -0.22661 D51 -3.09373 0.00291 0.03737 0.04806 0.08597 -3.00777 Item Value Threshold Converged? Maximum Force 0.009308 0.000450 NO RMS Force 0.003411 0.000300 NO Maximum Displacement 0.229752 0.001800 NO RMS Displacement 0.060358 0.001200 NO Predicted change in Energy=-1.427532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371169 0.957743 -0.184174 2 1 0 -0.424918 1.534011 0.236685 3 1 0 0.379365 -0.083102 0.065092 4 6 0 1.509296 1.569215 -0.665686 5 6 0 2.477749 0.861380 -1.351436 6 1 0 1.524776 2.641386 -0.741544 7 1 0 3.337006 1.367603 -1.750246 8 1 0 2.591801 -0.193018 -1.210205 9 6 0 1.395345 0.520842 -3.248426 10 1 0 2.186220 -0.073381 -3.660560 11 1 0 1.392135 1.557067 -3.516684 12 6 0 0.257835 -0.075371 -2.747984 13 6 0 -0.714596 0.645409 -2.085157 14 1 0 0.234107 -1.145977 -2.656636 15 1 0 -1.577158 0.151676 -1.677094 16 1 0 -0.820959 1.700464 -2.231689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069095 0.000000 3 H 1.070308 1.814214 0.000000 4 C 1.378798 2.134642 2.130946 0.000000 5 C 2.410283 3.376394 2.702186 1.381733 0.000000 6 H 2.115685 2.446328 3.063570 1.074963 2.109158 7 H 3.378869 4.257659 3.761334 2.134817 1.074074 8 H 2.703368 3.765198 2.556039 2.138641 1.069911 9 C 3.260285 4.060280 3.518005 2.789734 2.210460 10 H 4.054983 4.958858 4.140688 3.482186 2.508151 11 H 3.536549 4.170131 4.067551 2.853430 2.520086 12 C 2.766458 3.458976 2.815710 2.933732 2.784935 13 C 2.211374 2.502894 2.520129 2.795355 3.282690 14 H 3.249229 3.998495 2.925509 3.600313 3.281304 15 H 2.583512 2.626987 2.630269 3.543806 4.129407 16 H 2.482966 2.505479 3.145963 2.810636 3.515732 6 7 8 9 10 6 H 0.000000 7 H 2.433964 0.000000 8 H 3.064643 1.811771 0.000000 9 C 3.286019 2.594532 2.468896 0.000000 10 H 4.040808 2.655193 2.486574 1.071652 0.000000 11 H 2.982406 2.634146 3.133982 1.070390 1.819239 12 C 3.607175 3.543861 2.797500 1.378348 2.133417 13 C 3.286945 4.129069 3.521472 2.412585 3.378356 14 H 4.435936 4.094828 2.925580 2.115887 2.443168 15 H 4.086063 5.062889 4.209159 3.382476 4.260023 16 H 2.933997 4.198959 4.034307 2.708739 3.772442 11 12 13 14 15 11 H 0.000000 12 C 2.131288 0.000000 13 C 2.705311 1.380031 0.000000 14 H 3.063847 1.074758 2.106108 0.000000 15 H 3.765092 2.136716 1.074384 2.433944 0.000000 16 H 2.563115 2.141015 1.070478 3.065284 1.810568 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984002 -1.267391 0.268130 2 1 0 -1.103824 -2.205304 -0.230795 3 1 0 -0.793390 -1.316760 1.320170 4 6 0 -1.437304 -0.098179 -0.305059 5 6 0 -1.155731 1.136675 0.247242 6 1 0 -1.784940 -0.124426 -1.321919 7 1 0 -1.487438 2.035030 -0.239136 8 1 0 -0.932643 1.235292 1.288979 9 6 0 0.992289 1.271982 -0.256575 10 1 0 1.114808 2.202167 0.261289 11 1 0 0.815349 1.336088 -1.310291 12 6 0 1.425089 0.091978 0.309215 13 6 0 1.158380 -1.134868 -0.263673 14 1 0 1.764580 0.102857 1.328887 15 1 0 1.480086 -2.041903 0.213920 16 1 0 0.935088 -1.224226 -1.306784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637519 3.6829620 2.3426808 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1539000121 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:\Y3C Physical\lkb_chair_ts_guess_opt_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980078 -0.001529 -0.007784 0.198456 Ang= -22.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612406197 A.U. after 13 cycles NFock= 13 Conv=0.86D-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 -0.008647400 0.000015948 -0.015994473 2 1 0.001147238 0.002052926 0.007978904 3 1 0.000405255 -0.000919960 0.001739260 4 6 0.001810489 -0.003280985 0.000380207 5 6 -0.008202971 0.001910371 -0.012311037 6 1 -0.000343879 0.000622756 0.000765334 7 1 0.000609915 -0.000243609 0.001107914 8 1 0.001469565 -0.000967475 0.004589785 9 6 0.010412480 0.000051181 0.017235562 10 1 -0.002275633 -0.000582728 -0.007020142 11 1 -0.000414641 0.000686007 -0.002062850 12 6 -0.004270342 0.002821912 -0.003908585 13 6 0.008726033 -0.001757345 0.014569338 14 1 0.000673693 -0.000798398 -0.000546578 15 1 -0.000315164 -0.000239854 -0.001815390 16 1 -0.000784639 0.000629252 -0.004707247 ------------------------------------------------------------------- Cartesian Forces: Max 0.017235562 RMS 0.005578233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009213518 RMS 0.001729177 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= -1.52D-02 DEPred=-1.43D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-01 DXNew= 8.4853D-01 2.4611D+00 Trust test= 1.06D+00 RLast= 8.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01039 0.01982 0.02274 0.02305 0.02372 Eigenvalues --- 0.03283 0.03436 0.04324 0.04441 0.04846 Eigenvalues --- 0.05129 0.05684 0.06578 0.06682 0.07339 Eigenvalues --- 0.07629 0.07920 0.08085 0.08194 0.09428 Eigenvalues --- 0.10959 0.11789 0.12830 0.15399 0.15424 Eigenvalues --- 0.17842 0.32972 0.33961 0.34411 0.34917 Eigenvalues --- 0.36541 0.36549 0.36744 0.36772 0.36947 Eigenvalues --- 0.36964 0.41955 0.44195 0.47553 0.52424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48227284D-03 EMin= 1.03910939D-02 Quartic linear search produced a step of 0.26540. Iteration 1 RMS(Cart)= 0.02234647 RMS(Int)= 0.00113139 Iteration 2 RMS(Cart)= 0.00042784 RMS(Int)= 0.00104260 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00104260 Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00001699 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00001897 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00002102 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00002217 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00002275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02030 0.00173 0.00455 -0.00036 0.00464 2.02494 R2 2.02259 0.00130 -0.00003 0.00425 0.00421 2.02680 R3 2.60555 0.00027 0.00569 -0.00418 0.00152 2.60707 R4 4.17889 -0.00921 0.00000 0.00000 0.00000 4.17889 R5 4.72978 0.00028 0.04355 0.07462 0.11732 4.84711 R6 4.73467 0.00180 0.05665 0.09732 0.15447 4.88914 R7 2.61110 -0.00066 0.00431 -0.00555 -0.00116 2.60994 R8 2.03139 0.00056 -0.00029 0.00209 0.00180 2.03319 R9 2.02971 -0.00004 0.00116 -0.00079 0.00037 2.03007 R10 2.02184 0.00132 -0.00186 0.00658 0.00430 2.02614 R11 4.17716 -0.00869 0.00000 0.00000 0.00000 4.17716 R12 4.69894 0.00090 0.04451 0.08467 0.12929 4.82824 R13 2.02513 0.00054 0.00261 -0.00101 0.00187 2.02700 R14 2.02274 0.00118 0.00009 0.00375 0.00385 2.02659 R15 2.60470 0.00050 0.00548 -0.00269 0.00278 2.60748 R16 2.60788 -0.00083 0.00297 -0.00435 -0.00146 2.60642 R17 2.03100 0.00073 -0.00039 0.00274 0.00235 2.03335 R18 2.03029 -0.00033 0.00131 -0.00185 -0.00054 2.02975 R19 2.02291 0.00123 -0.00084 0.00581 0.00465 2.02756 A1 2.02440 0.00015 -0.00578 -0.00079 -0.00997 2.01443 A2 2.10957 -0.00116 0.00153 -0.01181 -0.01312 2.09646 A3 2.10167 0.00006 -0.00655 0.00209 -0.00670 2.09497 A4 1.63746 -0.00021 0.01225 0.00078 0.01329 1.65075 A5 1.73931 -0.00114 0.01233 -0.00953 0.00258 1.74189 A6 1.33428 -0.00401 -0.02079 -0.03014 -0.05072 1.28356 A7 2.12314 0.00146 -0.00242 0.01110 0.00636 2.12951 A8 2.07015 -0.00152 -0.00054 -0.00784 -0.00842 2.06174 A9 2.05537 0.00022 -0.00370 0.00443 0.00089 2.05627 A10 2.09850 0.00038 -0.00138 -0.00162 -0.00560 2.09290 A11 2.11070 -0.00108 -0.00377 -0.00102 -0.00707 2.10364 A12 1.73313 0.00052 0.03198 -0.01307 0.01901 1.75214 A13 2.01331 -0.00006 -0.00759 -0.00028 -0.00944 2.00387 A14 1.71701 0.00024 0.01128 0.00628 0.01752 1.73453 A15 1.58446 0.00124 0.00267 0.01580 0.01847 1.60292 A16 1.37466 -0.00148 0.00107 -0.01153 -0.01113 1.36353 A17 1.62491 0.00327 0.02253 0.03156 0.05437 1.67928 A18 1.63825 -0.00015 0.01383 0.00251 0.01664 1.65489 A19 1.73064 -0.00044 0.01125 -0.00042 0.01064 1.74128 A20 2.02932 -0.00045 -0.00533 -0.00206 -0.01069 2.01863 A21 2.10462 -0.00040 0.00013 -0.01056 -0.01324 2.09138 A22 2.10281 -0.00001 -0.00542 0.00191 -0.00589 2.09692 A23 1.33674 -0.00299 -0.01880 -0.02269 -0.04136 1.29538 A24 2.12938 0.00006 -0.00120 0.00475 0.00095 2.13033 A25 2.07141 -0.00107 -0.00037 -0.00987 -0.01030 2.06111 A26 2.05318 0.00098 -0.00447 0.00668 0.00222 2.05541 A27 1.71194 0.00158 0.03021 -0.00035 0.03007 1.74201 A28 1.70378 0.00031 0.00844 0.00397 0.01202 1.71580 A29 1.59805 0.00099 0.00672 0.01440 0.02118 1.61923 A30 2.15248 0.00183 0.02673 -0.00904 0.01705 2.16953 A31 1.47438 0.00046 0.00664 0.01362 0.02031 1.49469 A32 2.10380 0.00003 0.00054 -0.00314 -0.00486 2.09893 A33 2.11652 -0.00137 -0.00479 -0.00556 -0.01317 2.10335 A34 2.00992 0.00033 -0.00726 0.00266 -0.00636 2.00356 D1 -2.04360 -0.00231 -0.02220 -0.01474 -0.03705 -2.08065 D2 1.42308 0.00081 0.03138 0.01954 0.04989 1.47297 D3 -3.00822 -0.00329 0.01083 -0.05592 -0.04501 -3.05323 D4 -0.15215 -0.00261 -0.02534 -0.02424 -0.04960 -0.20175 D5 0.47276 -0.00004 0.06667 -0.01944 0.04662 0.51938 D6 -2.95435 0.00064 0.03051 0.01224 0.04202 -2.91233 D7 -1.27722 0.00091 0.04582 -0.01497 0.03107 -1.24615 D8 1.57885 0.00158 0.00966 0.01671 0.02648 1.60532 D9 -1.14189 -0.00082 -0.00424 -0.00941 -0.01361 -1.15550 D10 0.99555 -0.00032 0.00351 -0.01177 -0.00735 0.98821 D11 3.01388 0.00021 -0.00226 -0.00637 -0.00883 3.00505 D12 0.98287 -0.00102 -0.00672 -0.00882 -0.01675 0.96611 D13 3.12031 -0.00052 0.00102 -0.01118 -0.01049 3.10982 D14 -1.14455 0.00001 -0.00475 -0.00578 -0.01197 -1.15652 D15 -2.12227 -0.00066 -0.00133 -0.01624 -0.01796 -2.14023 D16 3.09951 0.00090 -0.00310 0.01609 0.01271 3.11222 D17 -0.42622 -0.00140 -0.05844 0.00715 -0.05095 -0.47717 D18 1.25912 0.00015 -0.03604 0.01756 -0.01892 1.24019 D19 0.24113 0.00051 0.03251 -0.01340 0.01875 0.25988 D20 2.99858 -0.00179 -0.02283 -0.02234 -0.04491 2.95367 D21 -1.59927 -0.00025 -0.00042 -0.01193 -0.01288 -1.61215 D22 2.13556 0.00138 0.03463 -0.01403 0.01963 2.15518 D23 -1.37247 -0.00071 -0.01758 -0.02283 -0.04020 -1.41267 D24 0.36684 0.00015 -0.00425 -0.00826 -0.01293 0.35391 D25 -3.07836 0.00050 0.00395 0.00444 0.00903 -3.06933 D26 1.16956 0.00063 0.00765 0.00303 0.01087 1.18043 D27 -0.95499 0.00075 0.00901 0.00057 0.01085 -0.94413 D28 1.06373 -0.00011 -0.00364 0.00798 0.00391 1.06764 D29 -0.97154 0.00002 0.00005 0.00658 0.00575 -0.96579 D30 -3.09608 0.00014 0.00142 0.00411 0.00574 -3.09035 D31 -0.95698 -0.00029 0.00283 0.00504 0.00835 -0.94863 D32 -2.99224 -0.00016 0.00652 0.00363 0.01019 -2.98205 D33 1.16640 -0.00004 0.00789 0.00117 0.01017 1.17657 D34 -0.86404 0.00147 0.01014 0.01850 0.02832 -0.83572 D35 0.36994 0.00053 -0.00347 -0.00509 -0.00790 0.36204 D36 2.04293 0.00196 0.02330 0.01334 0.03649 2.07942 D37 -1.41978 -0.00090 -0.03018 -0.02211 -0.05114 -1.47092 D38 1.29006 -0.00113 -0.04433 0.00284 -0.04165 1.24841 D39 -1.58804 -0.00114 -0.00726 -0.00495 -0.01227 -1.60031 D40 3.02046 0.00238 -0.01092 0.03740 0.02604 3.04650 D41 0.14236 0.00237 0.02615 0.02961 0.05542 0.19778 D42 -0.45576 -0.00068 -0.06662 -0.00039 -0.06650 -0.52226 D43 2.94933 -0.00069 -0.02955 -0.00819 -0.03712 2.91221 D44 -1.29486 0.00021 0.03292 0.00146 0.03473 -1.26013 D45 -1.27954 0.00095 0.03303 0.00764 0.04112 -1.23841 D46 -3.10733 -0.00118 0.00424 -0.00214 0.00233 -3.10500 D47 0.39470 0.00209 0.05925 0.01717 0.07558 0.47028 D48 1.58586 -0.00008 -0.00351 0.00680 0.00364 1.58950 D49 1.60118 0.00066 -0.00339 0.01298 0.01004 1.61122 D50 -0.22661 -0.00146 -0.03218 0.00319 -0.02876 -0.25536 D51 -3.00777 0.00180 0.02282 0.02251 0.04449 -2.96327 Item Value Threshold Converged? Maximum Force 0.003795 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.101230 0.001800 NO RMS Displacement 0.022338 0.001200 NO Predicted change in Energy=-1.380226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362598 0.967432 -0.177140 2 1 0 -0.400607 1.556740 0.290254 3 1 0 0.374663 -0.069919 0.095060 4 6 0 1.509231 1.570122 -0.651795 5 6 0 2.470447 0.866686 -1.350891 6 1 0 1.530104 2.644153 -0.711957 7 1 0 3.337865 1.375541 -1.728655 8 1 0 2.600591 -0.185260 -1.189475 9 6 0 1.401912 0.514881 -3.253678 10 1 0 2.164572 -0.089331 -3.705159 11 1 0 1.394148 1.547009 -3.544796 12 6 0 0.253065 -0.077581 -2.770943 13 6 0 -0.706373 0.637088 -2.084586 14 1 0 0.230923 -1.150460 -2.692086 15 1 0 -1.573984 0.140110 -1.692225 16 1 0 -0.829981 1.688732 -2.257671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071552 0.000000 3 H 1.072537 1.812503 0.000000 4 C 1.379602 2.129582 2.129501 0.000000 5 C 2.414720 3.378237 2.712990 1.381121 0.000000 6 H 2.111988 2.431982 3.058187 1.075917 2.109946 7 H 3.380232 4.252647 3.767739 2.131054 1.074268 8 H 2.713326 3.772447 2.572565 2.135774 1.072186 9 C 3.278728 4.110231 3.551236 2.809776 2.210459 10 H 4.100095 5.025238 4.200692 3.536423 2.559318 11 H 3.569469 4.234247 4.111248 2.895381 2.536627 12 C 2.798547 3.531178 2.868592 2.963725 2.797316 13 C 2.211374 2.564979 2.533644 2.798632 3.268518 14 H 3.290556 4.077022 2.992726 3.632963 3.298962 15 H 2.594281 2.704418 2.652495 3.554384 4.123330 16 H 2.504222 2.587220 3.174802 2.839862 3.520062 6 7 8 9 10 6 H 0.000000 7 H 2.431266 0.000000 8 H 3.062604 1.808420 0.000000 9 C 3.318219 2.610429 2.487562 0.000000 10 H 4.102895 2.725625 2.554992 1.072640 0.000000 11 H 3.040919 2.665671 3.162878 1.072426 1.815731 12 C 3.643911 3.565658 2.832582 1.379817 2.127617 13 C 3.303672 4.126483 3.523279 2.413830 3.375836 14 H 4.473016 4.118491 2.967285 2.111862 2.427202 15 H 4.106887 5.064966 4.217310 3.381500 4.252216 16 H 2.978600 4.212942 4.052371 2.711328 3.771482 11 12 13 14 15 11 H 0.000000 12 C 2.130777 0.000000 13 C 2.715209 1.379260 0.000000 14 H 3.058847 1.076001 2.107820 0.000000 15 H 3.771100 2.132869 1.074096 2.433718 0.000000 16 H 2.573621 2.134548 1.072937 3.061902 1.808729 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 -1.084616 -1.199349 0.260052 2 1 0 -1.334475 -2.118276 -0.231239 3 1 0 -0.918477 -1.272829 1.317093 4 6 0 -1.453380 0.006912 -0.298739 5 6 0 -1.064331 1.215241 0.245390 6 1 0 -1.819228 0.006494 -1.310546 7 1 0 -1.348184 2.134348 -0.232858 8 1 0 -0.857402 1.298908 1.294085 9 6 0 1.089607 1.200976 -0.251078 10 1 0 1.332512 2.112489 0.259508 11 1 0 0.938712 1.287490 -1.309306 12 6 0 1.449019 -0.011536 0.300766 13 6 0 1.065186 -1.212721 -0.257969 14 1 0 1.799950 -0.021205 1.317886 15 1 0 1.332892 -2.139488 0.214385 16 1 0 0.864785 -1.285069 -1.309538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669612 3.6358668 2.3181796 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 227.5112827774 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:\Y3C Physical\lkb_chair_ts_guess_opt_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999288 -0.000918 -0.000563 0.037705 Ang= -4.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.614131802 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006616506 -0.002201681 -0.011366320 2 1 0.000109597 0.000760579 0.003626984 3 1 -0.000517013 -0.000279109 -0.000696606 4 6 -0.000604354 -0.000573478 -0.003097265 5 6 -0.004675377 -0.001663551 -0.010584227 6 1 -0.000071938 0.000112012 0.000134515 7 1 0.000033858 -0.000006629 -0.000180972 8 1 0.000009915 -0.000046039 0.002302433 9 6 0.007685800 0.001925073 0.011656968 10 1 -0.000600607 0.000156090 -0.003742420 11 1 0.000542080 0.000276290 0.000561655 12 6 0.000554545 -0.000049432 0.002374870 13 6 0.004013008 0.002398095 0.011657545 14 1 0.000081642 -0.000109346 -0.000267608 15 1 -0.000242943 -0.000378083 -0.000701804 16 1 0.000298294 -0.000320791 -0.001677746 ------------------------------------------------------------------- Cartesian Forces: Max 0.011657545 RMS 0.003888930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010280378 RMS 0.001712502 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= -1.73D-03 DEPred=-1.38D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 1.4270D+00 1.0318D+00 Trust test= 1.25D+00 RLast= 3.44D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 0 Eigenvalues --- 0.01018 0.01570 0.02081 0.02282 0.02335 Eigenvalues --- 0.03271 0.03473 0.04492 0.04637 0.05063 Eigenvalues --- 0.05173 0.05759 0.06441 0.06710 0.07264 Eigenvalues --- 0.07435 0.07736 0.07984 0.08196 0.09534 Eigenvalues --- 0.10720 0.11936 0.12932 0.15249 0.15395 Eigenvalues --- 0.17854 0.33120 0.33845 0.34351 0.34799 Eigenvalues --- 0.36541 0.36548 0.36744 0.36787 0.36947 Eigenvalues --- 0.36970 0.42114 0.44253 0.47525 0.52733 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.20346592D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29795 -0.29795 Iteration 1 RMS(Cart)= 0.01001541 RMS(Int)= 0.00021977 Iteration 2 RMS(Cart)= 0.00011980 RMS(Int)= 0.00017363 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017363 Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02494 0.00220 0.00138 0.00292 0.00444 2.02938 R2 2.02680 0.00009 0.00126 -0.00056 0.00070 2.02750 R3 2.60707 0.00146 0.00045 0.00235 0.00280 2.60987 R4 4.17889 -0.00961 0.00000 0.00000 0.00000 4.17889 R5 4.84711 -0.00187 0.03496 0.02511 0.05980 4.90691 R6 4.88914 -0.00016 0.04602 0.03841 0.08463 4.97376 R7 2.60994 0.00044 -0.00034 -0.00001 -0.00032 2.60962 R8 2.03319 0.00010 0.00054 0.00008 0.00062 2.03381 R9 2.03007 0.00009 0.00011 0.00018 0.00029 2.03037 R10 2.02614 0.00036 0.00128 0.00012 0.00129 2.02742 R11 4.17716 -0.01028 0.00000 0.00000 0.00000 4.17717 R12 4.82824 -0.00141 0.03852 0.04503 0.08357 4.91181 R13 2.02700 0.00094 0.00056 0.00171 0.00233 2.02932 R14 2.02659 0.00011 0.00115 -0.00043 0.00071 2.02731 R15 2.60748 0.00157 0.00083 0.00269 0.00352 2.61100 R16 2.60642 0.00077 -0.00043 0.00197 0.00150 2.60792 R17 2.03335 0.00009 0.00070 -0.00006 0.00064 2.03399 R18 2.02975 0.00011 -0.00016 0.00042 0.00026 2.03001 R19 2.02756 0.00021 0.00138 -0.00066 0.00060 2.02816 A1 2.01443 -0.00009 -0.00297 -0.00171 -0.00523 2.00920 A2 2.09646 -0.00077 -0.00391 -0.00061 -0.00512 2.09134 A3 2.09497 0.00025 -0.00200 0.00248 0.00023 2.09519 A4 1.65075 -0.00061 0.00396 -0.00937 -0.00549 1.64525 A5 1.74189 -0.00113 0.00077 -0.00451 -0.00373 1.73816 A6 1.28356 -0.00336 -0.01511 -0.01254 -0.02771 1.25586 A7 2.12951 0.00131 0.00190 0.00617 0.00802 2.13752 A8 2.06174 -0.00098 -0.00251 -0.00257 -0.00512 2.05662 A9 2.05627 -0.00003 0.00027 -0.00001 0.00025 2.05651 A10 2.09290 0.00046 -0.00167 0.00242 0.00053 2.09343 A11 2.10364 -0.00117 -0.00211 -0.00290 -0.00510 2.09854 A12 1.75214 -0.00027 0.00566 -0.00970 -0.00401 1.74813 A13 2.00387 0.00021 -0.00281 0.00209 -0.00101 2.00286 A14 1.73453 -0.00029 0.00522 -0.00233 0.00294 1.73747 A15 1.60292 0.00173 0.00550 0.00883 0.01429 1.61721 A16 1.36353 -0.00190 -0.00331 -0.00905 -0.01256 1.35097 A17 1.67928 0.00223 0.01620 0.01282 0.02917 1.70845 A18 1.65489 -0.00063 0.00496 -0.00980 -0.00486 1.65004 A19 1.74128 -0.00057 0.00317 -0.00310 0.00007 1.74135 A20 2.01863 -0.00055 -0.00318 -0.00343 -0.00711 2.01153 A21 2.09138 -0.00009 -0.00395 0.00185 -0.00276 2.08862 A22 2.09692 0.00023 -0.00175 0.00160 -0.00042 2.09650 A23 1.29538 -0.00243 -0.01232 -0.01263 -0.02499 1.27039 A24 2.13033 0.00049 0.00028 0.00434 0.00450 2.13483 A25 2.06111 -0.00062 -0.00307 -0.00207 -0.00514 2.05597 A26 2.05541 0.00035 0.00066 0.00151 0.00215 2.05756 A27 1.74201 0.00008 0.00896 -0.00748 0.00154 1.74355 A28 1.71580 0.00021 0.00358 0.00411 0.00769 1.72349 A29 1.61923 0.00112 0.00631 0.00592 0.01219 1.63142 A30 2.16953 0.00055 0.00508 -0.00991 -0.00510 2.16443 A31 1.49469 0.00016 0.00605 0.00545 0.01165 1.50635 A32 2.09893 0.00022 -0.00145 0.00057 -0.00114 2.09779 A33 2.10335 -0.00113 -0.00392 -0.00381 -0.00799 2.09536 A34 2.00356 0.00033 -0.00190 0.00241 0.00012 2.00369 D1 -2.08065 -0.00133 -0.01104 0.00511 -0.00604 -2.08669 D2 1.47297 0.00014 0.01486 0.00412 0.01856 1.49152 D3 -3.05323 -0.00342 -0.01341 -0.02547 -0.03882 -3.09205 D4 -0.20175 -0.00221 -0.01478 -0.01128 -0.02607 -0.22783 D5 0.51938 -0.00178 0.01389 -0.02547 -0.01164 0.50774 D6 -2.91233 -0.00057 0.01252 -0.01128 0.00111 -2.91122 D7 -1.24615 -0.00041 0.00926 -0.01222 -0.00285 -1.24900 D8 1.60532 0.00079 0.00789 0.00197 0.00990 1.61522 D9 -1.15550 -0.00066 -0.00405 -0.00204 -0.00599 -1.16148 D10 0.98821 -0.00034 -0.00219 -0.00233 -0.00441 0.98380 D11 3.00505 0.00023 -0.00263 0.00172 -0.00092 3.00414 D12 0.96611 -0.00079 -0.00499 -0.00273 -0.00784 0.95827 D13 3.10982 -0.00046 -0.00313 -0.00303 -0.00626 3.10355 D14 -1.15652 0.00011 -0.00357 0.00103 -0.00277 -1.15929 D15 -2.14023 -0.00037 -0.00535 0.00041 -0.00494 -2.14517 D16 3.11222 0.00058 0.00379 0.00233 0.00601 3.11823 D17 -0.47717 -0.00063 -0.01518 0.00696 -0.00823 -0.48541 D18 1.24019 0.00094 -0.00564 0.01065 0.00490 1.24509 D19 0.25988 -0.00047 0.00559 -0.01141 -0.00589 0.25399 D20 2.95367 -0.00169 -0.01338 -0.00678 -0.02013 2.93354 D21 -1.61215 -0.00012 -0.00384 -0.00309 -0.00700 -1.61914 D22 2.15518 0.00106 0.00585 -0.00758 -0.00193 2.15326 D23 -1.41267 -0.00001 -0.01198 -0.00301 -0.01502 -1.42770 D24 0.35391 0.00052 -0.00385 -0.00111 -0.00505 0.34886 D25 -3.06933 0.00013 0.00269 -0.00455 -0.00188 -3.07122 D26 1.18043 0.00047 0.00324 -0.00137 0.00177 1.18220 D27 -0.94413 0.00051 0.00323 0.00011 0.00342 -0.94072 D28 1.06764 -0.00018 0.00117 -0.00330 -0.00213 1.06551 D29 -0.96579 0.00016 0.00171 -0.00012 0.00152 -0.96427 D30 -3.09035 0.00020 0.00171 0.00136 0.00317 -3.08718 D31 -0.94863 -0.00070 0.00249 -0.00692 -0.00438 -0.95300 D32 -2.98205 -0.00036 0.00304 -0.00374 -0.00072 -2.98278 D33 1.17657 -0.00033 0.00303 -0.00226 0.00092 1.17750 D34 -0.83572 0.00097 0.00844 0.00063 0.00886 -0.82686 D35 0.36204 0.00061 -0.00235 -0.00039 -0.00248 0.35956 D36 2.07942 0.00092 0.01087 -0.00559 0.00525 2.08467 D37 -1.47092 -0.00009 -0.01524 -0.00519 -0.02008 -1.49099 D38 1.24841 0.00033 -0.01241 0.01050 -0.00199 1.24641 D39 -1.60031 -0.00060 -0.00366 -0.00457 -0.00826 -1.60857 D40 3.04650 0.00261 0.00776 0.02442 0.03204 3.07854 D41 0.19778 0.00168 0.01651 0.00935 0.02578 0.22355 D42 -0.52226 0.00137 -0.01981 0.02366 0.00387 -0.51838 D43 2.91221 0.00044 -0.01106 0.00860 -0.00239 2.90981 D44 -1.26013 -0.00059 0.01035 -0.00703 0.00346 -1.25667 D45 -1.23841 -0.00008 0.01225 -0.00693 0.00538 -1.23303 D46 -3.10500 -0.00097 0.00069 -0.00730 -0.00644 -3.11144 D47 0.47028 0.00049 0.02252 -0.00567 0.01672 0.48700 D48 1.58950 0.00018 0.00109 0.00742 0.00857 1.59807 D49 1.61122 0.00069 0.00299 0.00751 0.01049 1.62171 D50 -0.25536 -0.00020 -0.00857 0.00715 -0.00134 -0.25670 D51 -2.96327 0.00126 0.01326 0.00877 0.02183 -2.94144 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.054420 0.001800 NO RMS Displacement 0.010025 0.001200 NO Predicted change in Energy=-3.068425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358001 0.970841 -0.175427 2 1 0 -0.386807 1.565834 0.319052 3 1 0 0.365480 -0.067201 0.095756 4 6 0 1.506739 1.568331 -0.655837 5 6 0 2.472734 0.866776 -1.349888 6 1 0 1.528530 2.642891 -0.711986 7 1 0 3.341038 1.376995 -1.724204 8 1 0 2.609377 -0.182695 -1.173876 9 6 0 1.405969 0.513487 -3.253393 10 1 0 2.153554 -0.091518 -3.731186 11 1 0 1.401082 1.546983 -3.541089 12 6 0 0.254064 -0.077274 -2.770528 13 6 0 -0.708028 0.634714 -2.083507 14 1 0 0.232526 -1.151038 -2.699260 15 1 0 -1.577917 0.135361 -1.698905 16 1 0 -0.837167 1.683461 -2.271464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073902 0.000000 3 H 1.072907 1.811795 0.000000 4 C 1.381081 2.129772 2.131275 0.000000 5 C 2.421215 3.383935 2.720794 1.380954 0.000000 6 H 2.110399 2.427264 3.057734 1.076246 2.110218 7 H 3.385584 4.255277 3.775169 2.131354 1.074424 8 H 2.719602 3.776679 2.580771 2.133136 1.072867 9 C 3.283487 4.133261 3.554802 2.805379 2.210461 10 H 4.122625 5.060106 4.224131 3.554046 2.586656 11 H 3.570383 4.254126 4.111533 2.887264 2.532288 12 C 2.800696 3.557531 2.868466 2.957893 2.798562 13 C 2.211373 2.596624 2.528694 2.795546 3.272507 14 H 3.299674 4.107940 3.000749 3.632378 3.303168 15 H 2.601305 2.745386 2.653041 3.557597 4.130927 16 H 2.515875 2.632002 3.180395 2.849105 3.531533 6 7 8 9 10 6 H 0.000000 7 H 2.431514 0.000000 8 H 3.060312 1.808542 0.000000 9 C 3.317851 2.613151 2.501450 0.000000 10 H 4.121070 2.755835 2.599216 1.073871 0.000000 11 H 3.036622 2.663343 3.171035 1.072804 1.813019 12 C 3.641587 3.569188 2.847440 1.381681 2.128645 13 C 3.303943 4.132193 3.535642 2.419156 3.380963 14 H 4.474683 4.123656 2.985617 2.110611 2.424418 15 H 4.112387 5.073304 4.232050 3.385704 4.255058 16 H 2.991488 4.225023 4.070124 2.713796 3.771704 11 12 13 14 15 11 H 0.000000 12 C 2.132516 0.000000 13 C 2.721236 1.380053 0.000000 14 H 3.058353 1.076342 2.110143 0.000000 15 H 3.776341 2.133013 1.074234 2.435824 0.000000 16 H 2.576884 2.130737 1.073255 3.059680 1.809184 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 -1.095087 -1.195296 0.256651 2 1 0 -1.384834 -2.108880 -0.227783 3 1 0 -0.926346 -1.273739 1.313297 4 6 0 -1.448324 0.018756 -0.298945 5 6 0 -1.056309 1.225585 0.245959 6 1 0 -1.818084 0.020300 -1.309679 7 1 0 -1.336362 2.146119 -0.232136 8 1 0 -0.864312 1.306243 1.298420 9 6 0 1.097757 1.195682 -0.249261 10 1 0 1.376524 2.104271 0.250694 11 1 0 0.942932 1.284367 -1.307123 12 6 0 1.447892 -0.022594 0.300514 13 6 0 1.055875 -1.223102 -0.255947 14 1 0 1.804999 -0.031062 1.315854 15 1 0 1.324215 -2.150319 0.215477 16 1 0 0.870447 -1.291495 -1.310847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528317 3.6348812 2.3129603 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 227.3060715580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_chair_ts_guess_opt_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000209 0.000268 0.003876 Ang= -0.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.614536912 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005290248 -0.001959086 -0.010465317 2 1 0.000168606 -0.000122314 0.000952144 3 1 -0.000194700 -0.000132285 -0.000784927 4 6 -0.000839981 0.000663867 -0.001438789 5 6 -0.005148234 -0.002915542 -0.010054432 6 1 0.000010445 -0.000031389 -0.000131775 7 1 -0.000285405 0.000119770 -0.000277211 8 1 -0.000303278 0.000137132 0.001127323 9 6 0.005595550 0.001747225 0.010507645 10 1 -0.000299624 0.000400385 -0.001576832 11 1 0.000245880 0.000217358 0.000855804 12 6 0.001655008 -0.000718346 0.001797695 13 6 0.004396163 0.003053035 0.010188398 14 1 -0.000150312 0.000092703 0.000016862 15 1 0.000065295 -0.000331956 -0.000323668 16 1 0.000374833 -0.000220558 -0.000392920 ------------------------------------------------------------------- Cartesian Forces: Max 0.010507645 RMS 0.003451257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009719104 RMS 0.001533636 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= -4.05D-04 DEPred=-3.07D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.7352D+00 5.0591D-01 Trust test= 1.32D+00 RLast= 1.69D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00987 0.01241 0.02132 0.02283 0.02330 Eigenvalues --- 0.03259 0.03485 0.04439 0.04713 0.04835 Eigenvalues --- 0.05186 0.05767 0.06457 0.06690 0.07186 Eigenvalues --- 0.07426 0.07645 0.07950 0.08204 0.09594 Eigenvalues --- 0.10764 0.11915 0.13196 0.15326 0.15451 Eigenvalues --- 0.17989 0.33148 0.33726 0.34216 0.34777 Eigenvalues --- 0.36541 0.36562 0.36744 0.36809 0.36950 Eigenvalues --- 0.36971 0.42084 0.44282 0.47631 0.53038 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.01230441D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70226 -0.85159 0.14933 Iteration 1 RMS(Cart)= 0.00776427 RMS(Int)= 0.00009949 Iteration 2 RMS(Cart)= 0.00005924 RMS(Int)= 0.00007975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007975 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02938 0.00138 0.00243 -0.00094 0.00148 2.03086 R2 2.02750 -0.00007 -0.00014 0.00014 0.00000 2.02750 R3 2.60987 -0.00005 0.00174 -0.00244 -0.00071 2.60916 R4 4.17889 -0.00872 0.00000 0.00000 0.00000 4.17889 R5 4.90691 -0.00256 0.02448 0.00378 0.02829 4.93520 R6 4.97376 -0.00107 0.03636 0.01213 0.04843 5.02219 R7 2.60962 0.00014 -0.00005 -0.00103 -0.00109 2.60853 R8 2.03381 -0.00002 0.00017 -0.00003 0.00014 2.03395 R9 2.03037 -0.00008 0.00015 -0.00052 -0.00037 2.03000 R10 2.02742 0.00020 0.00026 -0.00018 0.00013 2.02755 R11 4.17717 -0.00972 0.00000 0.00000 0.00000 4.17717 R12 4.91181 -0.00239 0.03938 0.02290 0.06220 4.97401 R13 2.02932 0.00052 0.00135 -0.00056 0.00083 2.03015 R14 2.02731 -0.00002 -0.00007 0.00026 0.00019 2.02749 R15 2.61100 -0.00031 0.00206 -0.00333 -0.00126 2.60974 R16 2.60792 0.00004 0.00127 -0.00090 0.00038 2.60830 R17 2.03399 -0.00009 0.00010 -0.00021 -0.00010 2.03389 R18 2.03001 -0.00001 0.00026 -0.00044 -0.00017 2.02984 R19 2.02816 0.00025 -0.00027 0.00004 -0.00021 2.02795 A1 2.00920 -0.00007 -0.00219 0.00058 -0.00127 2.00794 A2 2.09134 -0.00073 -0.00164 0.00168 0.00025 2.09158 A3 2.09519 0.00025 0.00116 -0.00302 -0.00179 2.09340 A4 1.64525 -0.00056 -0.00584 -0.00252 -0.00837 1.63688 A5 1.73816 -0.00084 -0.00301 0.00157 -0.00146 1.73670 A6 1.25586 -0.00268 -0.01188 -0.00427 -0.01613 1.23973 A7 2.13752 0.00029 0.00468 -0.00775 -0.00308 2.13444 A8 2.05662 -0.00027 -0.00234 0.00434 0.00196 2.05858 A9 2.05651 0.00016 0.00004 0.00328 0.00328 2.05979 A10 2.09343 -0.00003 0.00121 -0.00181 -0.00052 2.09291 A11 2.09854 -0.00079 -0.00253 -0.00013 -0.00256 2.09598 A12 1.74813 0.00002 -0.00566 -0.00116 -0.00677 1.74137 A13 2.00286 0.00033 0.00070 0.00228 0.00309 2.00596 A14 1.73747 -0.00040 -0.00055 -0.00229 -0.00293 1.73454 A15 1.61721 0.00152 0.00728 0.00297 0.01027 1.62749 A16 1.35097 -0.00174 -0.00716 -0.00633 -0.01345 1.33751 A17 1.70845 0.00173 0.01237 0.00502 0.01737 1.72582 A18 1.65004 -0.00061 -0.00589 -0.00391 -0.00981 1.64023 A19 1.74135 -0.00041 -0.00154 -0.00032 -0.00193 1.73942 A20 2.01153 -0.00033 -0.00339 0.00072 -0.00234 2.00919 A21 2.08862 -0.00028 0.00004 0.00164 0.00186 2.09048 A22 2.09650 0.00031 0.00058 -0.00271 -0.00203 2.09447 A23 1.27039 -0.00191 -0.01137 -0.00774 -0.01907 1.25132 A24 2.13483 0.00006 0.00302 -0.00578 -0.00273 2.13210 A25 2.05597 -0.00004 -0.00207 0.00461 0.00249 2.05847 A26 2.05756 0.00015 0.00118 0.00209 0.00324 2.06080 A27 1.74355 0.00012 -0.00341 -0.00119 -0.00457 1.73898 A28 1.72349 0.00003 0.00360 0.00265 0.00621 1.72970 A29 1.63142 0.00086 0.00539 0.00132 0.00671 1.63813 A30 2.16443 0.00047 -0.00613 -0.00173 -0.00779 2.15664 A31 1.50635 0.00001 0.00515 0.00100 0.00612 1.51247 A32 2.09779 -0.00015 -0.00007 -0.00300 -0.00294 2.09486 A33 2.09536 -0.00056 -0.00364 -0.00017 -0.00368 2.09168 A34 2.00369 0.00029 0.00104 0.00210 0.00319 2.00688 D1 -2.08669 -0.00115 0.00129 -0.00018 0.00106 -2.08563 D2 1.49152 0.00006 0.00558 0.00239 0.00809 1.49961 D3 -3.09205 -0.00275 -0.02054 -0.00721 -0.02782 -3.11987 D4 -0.22783 -0.00196 -0.01090 -0.00714 -0.01809 -0.24592 D5 0.50774 -0.00138 -0.01513 -0.00550 -0.02062 0.48712 D6 -2.91122 -0.00060 -0.00550 -0.00542 -0.01089 -2.92211 D7 -1.24900 -0.00026 -0.00664 -0.00262 -0.00928 -1.25828 D8 1.61522 0.00052 0.00300 -0.00255 0.00045 1.61567 D9 -1.16148 -0.00009 -0.00217 0.00845 0.00618 -1.15531 D10 0.98380 -0.00021 -0.00200 0.00574 0.00361 0.98741 D11 3.00414 0.00026 0.00068 0.00852 0.00917 3.01331 D12 0.95827 -0.00013 -0.00301 0.00502 0.00205 0.96032 D13 3.10355 -0.00025 -0.00283 0.00231 -0.00051 3.10304 D14 -1.15929 0.00022 -0.00016 0.00509 0.00505 -1.15424 D15 -2.14517 -0.00023 -0.00078 0.00709 0.00641 -2.13876 D16 3.11823 0.00032 0.00232 -0.00050 0.00188 3.12011 D17 -0.48541 -0.00081 0.00183 0.00093 0.00272 -0.48268 D18 1.24509 0.00080 0.00627 0.00371 0.01005 1.25515 D19 0.25399 -0.00040 -0.00693 -0.00073 -0.00766 0.24634 D20 2.93354 -0.00153 -0.00743 0.00069 -0.00681 2.92673 D21 -1.61914 0.00008 -0.00299 0.00347 0.00052 -1.61862 D22 2.15326 0.00130 -0.00428 0.00214 -0.00209 2.15117 D23 -1.42770 0.00017 -0.00455 0.00249 -0.00210 -1.42980 D24 0.34886 0.00050 -0.00161 0.00171 0.00007 0.34893 D25 -3.07122 -0.00022 -0.00267 -0.01293 -0.01562 -3.08684 D26 1.18220 -0.00004 -0.00038 -0.01369 -0.01397 1.16823 D27 -0.94072 -0.00013 0.00078 -0.00984 -0.00908 -0.94979 D28 1.06551 -0.00007 -0.00208 -0.00989 -0.01203 1.05347 D29 -0.96427 0.00011 0.00021 -0.01066 -0.01037 -0.97464 D30 -3.08718 0.00003 0.00137 -0.00680 -0.00549 -3.09267 D31 -0.95300 -0.00067 -0.00432 -0.01254 -0.01695 -0.96996 D32 -2.98278 -0.00049 -0.00203 -0.01330 -0.01529 -2.99807 D33 1.17750 -0.00057 -0.00087 -0.00945 -0.01041 1.16709 D34 -0.82686 0.00075 0.00199 -0.00785 -0.00586 -0.83272 D35 0.35956 0.00060 -0.00056 0.00241 0.00184 0.36140 D36 2.08467 0.00070 -0.00176 0.00067 -0.00107 2.08360 D37 -1.49099 0.00007 -0.00646 -0.00088 -0.00752 -1.49852 D38 1.24641 0.00032 0.00482 0.00476 0.00958 1.25600 D39 -1.60857 -0.00036 -0.00397 0.00062 -0.00334 -1.61191 D40 3.07854 0.00204 0.01861 0.01111 0.02981 3.10835 D41 0.22355 0.00136 0.00983 0.00697 0.01688 0.24044 D42 -0.51838 0.00121 0.01265 0.01041 0.02303 -0.49536 D43 2.90981 0.00053 0.00386 0.00627 0.01011 2.91992 D44 -1.25667 -0.00052 -0.00276 -0.00184 -0.00468 -1.26135 D45 -1.23303 -0.00032 -0.00236 -0.00584 -0.00825 -1.24128 D46 -3.11144 -0.00058 -0.00487 -0.00321 -0.00816 -3.11961 D47 0.48700 0.00042 0.00046 -0.00106 -0.00055 0.48646 D48 1.59807 0.00014 0.00547 0.00269 0.00814 1.60621 D49 1.62171 0.00033 0.00587 -0.00131 0.00457 1.62628 D50 -0.25670 0.00007 0.00336 0.00133 0.00466 -0.25204 D51 -2.94144 0.00108 0.00869 0.00347 0.01227 -2.92916 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.033316 0.001800 NO RMS Displacement 0.007773 0.001200 NO Predicted change in Energy=-1.029947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358819 0.973793 -0.177688 2 1 0 -0.378360 1.566314 0.332639 3 1 0 0.367022 -0.066346 0.085308 4 6 0 1.505578 1.571339 -0.661663 5 6 0 2.473198 0.863931 -1.346300 6 1 0 1.528229 2.645811 -0.720477 7 1 0 3.341622 1.371430 -1.723461 8 1 0 2.607651 -0.183810 -1.158287 9 6 0 1.405498 0.513589 -3.249828 10 1 0 2.146038 -0.084606 -3.747726 11 1 0 1.398821 1.550990 -3.523459 12 6 0 0.256670 -0.080229 -2.765296 13 6 0 -0.708465 0.633910 -2.084399 14 1 0 0.233953 -1.154166 -2.697924 15 1 0 -1.579651 0.133307 -1.704644 16 1 0 -0.837450 1.680689 -2.282536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074685 0.000000 3 H 1.072904 1.811725 0.000000 4 C 1.380706 2.130232 2.129856 0.000000 5 C 2.418330 3.382833 2.711253 1.380377 0.000000 6 H 2.111346 2.430936 3.058347 1.076319 2.111804 7 H 3.382992 4.254855 3.766574 2.130360 1.074227 8 H 2.712723 3.768562 2.565296 2.131137 1.072935 9 C 3.278013 4.138170 3.540888 2.797758 2.210462 10 H 4.130318 5.074200 4.225799 3.560355 2.602614 11 H 3.550906 4.245950 4.087001 2.863858 2.523164 12 C 2.795909 3.565328 2.852772 2.951731 2.796065 13 C 2.211371 2.611593 2.520845 2.793732 3.274244 14 H 3.300816 4.118282 2.991227 3.632046 3.303607 15 H 2.606852 2.765344 2.652042 3.560110 4.133740 16 H 2.522131 2.657628 3.179555 2.851135 3.536103 6 7 8 9 10 6 H 0.000000 7 H 2.432779 0.000000 8 H 3.059997 1.810222 0.000000 9 C 3.310446 2.610415 2.511192 0.000000 10 H 4.123239 2.765341 2.632133 1.074309 0.000000 11 H 3.011990 2.654564 3.172513 1.072902 1.812127 12 C 3.637230 3.565061 2.849617 1.381013 2.129531 13 C 3.303155 4.132483 3.538782 2.416927 3.380992 14 H 4.474960 4.121385 2.991073 2.111521 2.429426 15 H 4.115845 5.074665 4.234686 3.382798 4.254695 16 H 2.994650 4.227629 4.075416 2.707137 3.763543 11 12 13 14 15 11 H 0.000000 12 C 2.130773 0.000000 13 C 2.711564 1.380253 0.000000 14 H 3.058805 1.076288 2.112292 0.000000 15 H 3.766856 2.131351 1.074143 2.435847 0.000000 16 H 2.560785 2.128612 1.073146 3.058897 1.810860 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 -1.083770 -1.202758 0.255445 2 1 0 -1.381445 -2.120079 -0.218751 3 1 0 -0.906201 -1.273980 1.311154 4 6 0 -1.444293 0.007572 -0.302651 5 6 0 -1.068242 1.215515 0.249528 6 1 0 -1.813324 0.006880 -1.313729 7 1 0 -1.353463 2.134675 -0.227712 8 1 0 -0.885163 1.291219 1.304013 9 6 0 1.084814 1.202720 -0.250801 10 1 0 1.373089 2.117316 0.233505 11 1 0 0.916143 1.280480 -1.307504 12 6 0 1.444425 -0.009861 0.303748 13 6 0 1.067706 -1.214142 -0.255616 14 1 0 1.806394 -0.013335 1.317336 15 1 0 1.349495 -2.137277 0.215764 16 1 0 0.890639 -1.280174 -1.311992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5587609 3.6384692 2.3177507 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 227.4122195242 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:\Y3C Physical\lkb_chair_ts_guess_opt_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000205 0.000017 -0.004357 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614680832 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.005932904 -0.001826734 -0.009770462 2 1 -0.000053865 -0.000395977 -0.000277284 3 1 0.000044873 0.000017751 -0.000226807 4 6 -0.000230722 0.000584040 -0.000147624 5 6 -0.005122047 -0.002489127 -0.010468531 6 1 0.000034921 -0.000185766 -0.000137975 7 1 -0.000024356 -0.000053974 -0.000250099 8 1 -0.000225469 0.000182405 0.000541666 9 6 0.005819922 0.001704199 0.009745503 10 1 0.000047622 0.000398939 -0.000342222 11 1 -0.000013065 0.000004540 0.000358637 12 6 0.000867409 -0.000453464 0.000511802 13 6 0.004725668 0.002485394 0.010111639 14 1 -0.000098726 0.000164123 0.000111570 15 1 -0.000030796 -0.000002701 0.000097780 16 1 0.000191535 -0.000133649 0.000142408 ------------------------------------------------------------------- Cartesian Forces: Max 0.010468531 RMS 0.003358730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009017630 RMS 0.001412466 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= -1.44D-04 DEPred=-1.03D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.7352D+00 3.6573D-01 Trust test= 1.40D+00 RLast= 1.22D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00902 0.01234 0.02165 0.02278 0.02322 Eigenvalues --- 0.03164 0.03490 0.03712 0.04531 0.04836 Eigenvalues --- 0.05191 0.05794 0.06467 0.06694 0.07143 Eigenvalues --- 0.07491 0.07637 0.07932 0.08238 0.09610 Eigenvalues --- 0.10712 0.11830 0.13284 0.15392 0.15518 Eigenvalues --- 0.17967 0.33145 0.33614 0.34178 0.34721 Eigenvalues --- 0.36542 0.36580 0.36745 0.36804 0.36948 Eigenvalues --- 0.36977 0.42090 0.44242 0.47685 0.53390 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.32208241D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29694 -0.26907 -0.10493 0.07706 Iteration 1 RMS(Cart)= 0.00350204 RMS(Int)= 0.00006163 Iteration 2 RMS(Cart)= 0.00001166 RMS(Int)= 0.00006069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006069 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03086 0.00109 0.00021 -0.00072 -0.00056 2.03030 R2 2.02750 -0.00007 -0.00031 0.00007 -0.00024 2.02725 R3 2.60916 0.00045 -0.00025 0.00077 0.00051 2.60967 R4 4.17889 -0.00809 0.00000 0.00000 0.00000 4.17888 R5 4.93520 -0.00273 0.00103 -0.00273 -0.00162 4.93358 R6 5.02219 -0.00141 0.00483 -0.00104 0.00374 5.02593 R7 2.60853 0.00068 -0.00024 0.00090 0.00064 2.60917 R8 2.03395 -0.00018 -0.00008 -0.00049 -0.00057 2.03338 R9 2.03000 0.00004 -0.00013 0.00015 0.00002 2.03002 R10 2.02755 0.00015 -0.00026 -0.00028 -0.00048 2.02707 R11 4.17717 -0.00902 0.00000 0.00000 0.00000 4.17717 R12 4.97401 -0.00276 0.01084 0.00843 0.01925 4.99326 R13 2.03015 0.00043 0.00017 -0.00026 -0.00010 2.03005 R14 2.02749 -0.00009 -0.00022 -0.00005 -0.00027 2.02722 R15 2.60974 0.00009 -0.00049 0.00019 -0.00030 2.60944 R16 2.60830 0.00037 0.00027 0.00114 0.00143 2.60973 R17 2.03389 -0.00015 -0.00019 -0.00033 -0.00052 2.03337 R18 2.02984 0.00006 0.00000 0.00010 0.00010 2.02994 R19 2.02795 0.00027 -0.00040 -0.00018 -0.00054 2.02741 A1 2.00794 -0.00011 0.00025 -0.00051 -0.00006 2.00788 A2 2.09158 -0.00053 0.00094 0.00220 0.00335 2.09494 A3 2.09340 0.00012 -0.00001 -0.00195 -0.00191 2.09149 A4 1.63688 -0.00032 -0.00366 0.00122 -0.00241 1.63447 A5 1.73670 -0.00083 -0.00074 0.00058 -0.00018 1.73652 A6 1.23973 -0.00231 -0.00165 0.00039 -0.00124 1.23849 A7 2.13444 0.00038 -0.00118 -0.00115 -0.00237 2.13208 A8 2.05858 -0.00024 0.00109 0.00076 0.00186 2.06044 A9 2.05979 -0.00003 0.00091 -0.00012 0.00079 2.06059 A10 2.09291 0.00011 0.00029 0.00177 0.00211 2.09502 A11 2.09598 -0.00082 -0.00036 -0.00250 -0.00282 2.09316 A12 1.74137 0.00017 -0.00359 0.00052 -0.00306 1.73830 A13 2.00596 0.00019 0.00162 0.00011 0.00183 2.00779 A14 1.73454 -0.00037 -0.00214 -0.00108 -0.00325 1.73129 A15 1.62749 0.00139 0.00203 0.00185 0.00388 1.63137 A16 1.33751 -0.00160 -0.00349 -0.00335 -0.00678 1.33074 A17 1.72582 0.00136 0.00178 0.00067 0.00240 1.72822 A18 1.64023 -0.00033 -0.00433 0.00023 -0.00409 1.63615 A19 1.73942 -0.00040 -0.00139 -0.00040 -0.00184 1.73759 A20 2.00919 -0.00029 -0.00007 -0.00045 -0.00033 2.00886 A21 2.09048 -0.00013 0.00150 0.00232 0.00404 2.09452 A22 2.09447 0.00015 -0.00016 -0.00213 -0.00225 2.09222 A23 1.25132 -0.00155 -0.00317 -0.00224 -0.00540 1.24592 A24 2.13210 0.00017 -0.00076 -0.00007 -0.00083 2.13127 A25 2.05847 -0.00005 0.00139 0.00056 0.00193 2.06040 A26 2.06080 -0.00003 0.00085 -0.00059 0.00025 2.06105 A27 1.73898 0.00030 -0.00363 0.00007 -0.00358 1.73540 A28 1.72970 -0.00023 0.00113 0.00013 0.00125 1.73095 A29 1.63813 0.00075 0.00070 -0.00007 0.00064 1.63877 A30 2.15664 0.00060 -0.00377 0.00029 -0.00341 2.15323 A31 1.51247 -0.00029 0.00058 -0.00096 -0.00043 1.51203 A32 2.09486 0.00010 -0.00053 0.00086 0.00043 2.09529 A33 2.09168 -0.00053 -0.00030 -0.00084 -0.00106 2.09062 A34 2.00688 0.00006 0.00144 -0.00010 0.00146 2.00834 D1 -2.08563 -0.00124 0.00300 -0.00126 0.00178 -2.08385 D2 1.49961 -0.00005 -0.00093 -0.00011 -0.00091 1.49871 D3 -3.11987 -0.00214 -0.00587 0.00121 -0.00468 -3.12455 D4 -0.24592 -0.00168 -0.00228 -0.00102 -0.00330 -0.24922 D5 0.48712 -0.00083 -0.01004 0.00197 -0.00805 0.47908 D6 -2.92211 -0.00037 -0.00644 -0.00026 -0.00667 -2.92878 D7 -1.25828 0.00002 -0.00523 0.00070 -0.00456 -1.26285 D8 1.61567 0.00049 -0.00163 -0.00154 -0.00318 1.61248 D9 -1.15531 -0.00017 0.00272 0.00139 0.00405 -1.15126 D10 0.98741 -0.00005 0.00152 0.00236 0.00381 0.99122 D11 3.01331 0.00014 0.00338 0.00226 0.00563 3.01894 D12 0.96032 -0.00027 0.00168 -0.00023 0.00149 0.96181 D13 3.10304 -0.00015 0.00048 0.00074 0.00125 3.10429 D14 -1.15424 0.00004 0.00234 0.00064 0.00307 -1.15117 D15 -2.13876 -0.00026 0.00315 0.00264 0.00580 -2.13296 D16 3.12011 0.00028 -0.00025 -0.00034 -0.00057 3.11954 D17 -0.48268 -0.00095 0.00451 -0.00184 0.00266 -0.48002 D18 1.25515 0.00058 0.00458 -0.00001 0.00461 1.25976 D19 0.24634 -0.00015 -0.00388 0.00177 -0.00211 0.24423 D20 2.92673 -0.00138 0.00088 0.00026 0.00112 2.92786 D21 -1.61862 0.00015 0.00095 0.00210 0.00308 -1.61555 D22 2.15117 0.00137 -0.00219 0.00230 0.00014 2.15131 D23 -1.42980 0.00019 0.00205 0.00133 0.00336 -1.42644 D24 0.34893 0.00048 0.00088 0.00105 0.00192 0.35085 D25 -3.08684 -0.00009 -0.00539 -0.00382 -0.00919 -3.09603 D26 1.16823 0.00007 -0.00494 -0.00351 -0.00837 1.15986 D27 -0.94979 0.00006 -0.00344 -0.00129 -0.00474 -0.95454 D28 1.05347 -0.00015 -0.00393 -0.00552 -0.00949 1.04399 D29 -0.97464 0.00001 -0.00348 -0.00521 -0.00866 -0.98330 D30 -3.09267 0.00001 -0.00198 -0.00299 -0.00504 -3.09770 D31 -0.96996 -0.00058 -0.00580 -0.00587 -0.01171 -0.98166 D32 -2.99807 -0.00042 -0.00535 -0.00556 -0.01088 -3.00895 D33 1.16709 -0.00043 -0.00385 -0.00334 -0.00726 1.15983 D34 -0.83272 0.00067 -0.00368 -0.00402 -0.00764 -0.84036 D35 0.36140 0.00055 0.00109 0.00107 0.00205 0.36345 D36 2.08360 0.00079 -0.00298 0.00155 -0.00145 2.08215 D37 -1.49852 0.00020 0.00115 0.00035 0.00134 -1.49717 D38 1.25600 0.00011 0.00600 0.00032 0.00634 1.26234 D39 -1.61191 -0.00026 -0.00028 0.00082 0.00056 -1.61136 D40 3.10835 0.00144 0.00774 0.00165 0.00943 3.11778 D41 0.24044 0.00107 0.00146 0.00216 0.00364 0.24408 D42 -0.49536 0.00070 0.01207 0.00089 0.01294 -0.48241 D43 2.91992 0.00033 0.00579 0.00139 0.00715 2.92707 D44 -1.26135 -0.00040 -0.00397 0.00016 -0.00386 -1.26522 D45 -1.24128 -0.00020 -0.00547 -0.00073 -0.00621 -1.24750 D46 -3.11961 -0.00035 -0.00278 -0.00033 -0.00318 -3.12279 D47 0.48646 0.00053 -0.00552 -0.00011 -0.00559 0.48087 D48 1.60621 -0.00003 0.00237 -0.00017 0.00218 1.60839 D49 1.62628 0.00017 0.00088 -0.00106 -0.00017 1.62611 D50 -0.25204 0.00001 0.00356 -0.00066 0.00286 -0.24918 D51 -2.92916 0.00090 0.00082 -0.00044 0.00045 -2.92871 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.016099 0.001800 NO RMS Displacement 0.003504 0.001200 NO Predicted change in Energy=-1.711786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359550 0.974517 -0.178859 2 1 0 -0.379206 1.563442 0.332728 3 1 0 0.369833 -0.066370 0.080562 4 6 0 1.505578 1.572921 -0.664271 5 6 0 2.473838 0.862193 -1.345233 6 1 0 1.528181 2.646890 -0.726671 7 1 0 3.342818 1.366163 -1.725863 8 1 0 2.604553 -0.184772 -1.151793 9 6 0 1.405241 0.514182 -3.248685 10 1 0 2.146356 -0.078715 -3.751922 11 1 0 1.396176 1.553334 -3.514940 12 6 0 0.258280 -0.081230 -2.762141 13 6 0 -0.709409 0.634029 -2.084522 14 1 0 0.235113 -1.154864 -2.694494 15 1 0 -1.581030 0.133880 -1.705014 16 1 0 -0.836696 1.680347 -2.284625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074391 0.000000 3 H 1.072777 1.811335 0.000000 4 C 1.380975 2.132254 2.128843 0.000000 5 C 2.417283 3.383366 2.705912 1.380714 0.000000 6 H 2.112493 2.436044 3.058623 1.076017 2.112352 7 H 3.383267 4.257955 3.762175 2.131942 1.074239 8 H 2.707506 3.763359 2.554739 2.129532 1.072679 9 C 3.275547 4.136631 3.534543 2.794672 2.210461 10 H 4.131434 5.075383 4.224230 3.559787 2.604746 11 H 3.541053 4.237526 4.074856 2.852834 2.519257 12 C 2.792526 3.562240 2.844930 2.948395 2.793989 13 C 2.211370 2.610736 2.518514 2.793707 3.275923 14 H 3.298206 4.114687 2.983941 3.629973 3.301653 15 H 2.608001 2.764132 2.652215 3.561058 4.135437 16 H 2.522588 2.659605 3.178182 2.850146 3.537155 6 7 8 9 10 6 H 0.000000 7 H 2.435478 0.000000 8 H 3.059022 1.811074 0.000000 9 C 3.305164 2.607501 2.514725 0.000000 10 H 4.118641 2.761178 2.642321 1.074256 0.000000 11 H 2.997955 2.650518 3.172640 1.072758 1.811771 12 C 3.632964 3.561347 2.847620 1.380855 2.131784 13 C 3.301845 4.133425 3.538752 2.416895 3.382842 14 H 4.471877 4.117239 2.989189 2.112355 2.434975 15 H 4.115771 5.075749 4.233993 3.383099 4.257750 16 H 2.992335 4.228388 4.074821 2.704742 3.761098 11 12 13 14 15 11 H 0.000000 12 C 2.129158 0.000000 13 C 2.706419 1.381009 0.000000 14 H 3.058682 1.076012 2.112895 0.000000 15 H 3.762238 2.132334 1.074197 2.436863 0.000000 16 H 2.552552 2.128415 1.072858 3.058625 1.811503 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 -1.074967 -1.208917 0.255094 2 1 0 -1.365355 -2.130281 -0.215095 3 1 0 -0.894623 -1.274849 1.310547 4 6 0 -1.442621 -0.001322 -0.304941 5 6 0 -1.076742 1.208363 0.251088 6 1 0 -1.808654 -0.003293 -1.316785 7 1 0 -1.364411 2.127664 -0.224436 8 1 0 -0.896987 1.279886 1.306177 9 6 0 1.075774 1.209070 -0.251720 10 1 0 1.359874 2.128660 0.225425 11 1 0 0.901000 1.279448 -1.307803 12 6 0 1.441822 -0.000031 0.305813 13 6 0 1.076648 -1.207822 -0.255502 14 1 0 1.803783 -0.001101 1.319117 15 1 0 1.364997 -2.129075 0.215715 16 1 0 0.900890 -1.273101 -1.311851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5586784 3.6424435 2.3205070 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 227.4637009977 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:\Y3C Physical\lkb_chair_ts_guess_opt_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000118 0.000137 -0.003367 Ang= 0.39 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) = -231.614703339 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 -0.005753825 -0.001860312 -0.010146012 2 1 -0.000035606 -0.000106823 -0.000254086 3 1 0.000068640 -0.000016182 0.000081712 4 6 0.000058450 0.000190839 0.000198932 5 6 -0.005675732 -0.002009060 -0.010338319 6 1 -0.000020984 -0.000000394 -0.000054201 7 1 -0.000032302 -0.000044540 -0.000024449 8 1 0.000006370 -0.000022555 0.000316705 9 6 0.005703454 0.001832058 0.010122993 10 1 -0.000033944 0.000145779 -0.000089601 11 1 -0.000046684 0.000032759 -0.000023232 12 6 -0.000019344 -0.000068260 -0.000129839 13 6 0.005743248 0.001858174 0.010058914 14 1 -0.000015112 -0.000003043 0.000076020 15 1 0.000042949 0.000046742 0.000094278 16 1 0.000010423 0.000024817 0.000110186 ------------------------------------------------------------------- Cartesian Forces: Max 0.010338319 RMS 0.003412551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008704112 RMS 0.001372225 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= -2.25D-05 DEPred=-1.71D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.68D-02 DXNew= 1.7352D+00 1.4033D-01 Trust test= 1.31D+00 RLast= 4.68D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00799 0.01242 0.01716 0.02276 0.02324 Eigenvalues --- 0.02918 0.03492 0.04106 0.04497 0.04835 Eigenvalues --- 0.05184 0.05791 0.06444 0.06696 0.07133 Eigenvalues --- 0.07431 0.07684 0.07920 0.08260 0.09645 Eigenvalues --- 0.10611 0.11888 0.13480 0.15348 0.15495 Eigenvalues --- 0.17953 0.33167 0.33597 0.34117 0.34717 Eigenvalues --- 0.36542 0.36570 0.36745 0.36829 0.36948 Eigenvalues --- 0.37014 0.42079 0.44309 0.47569 0.54101 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.98582775D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45223 -0.47338 -0.08747 0.15588 -0.04726 Iteration 1 RMS(Cart)= 0.00152294 RMS(Int)= 0.00003118 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003112 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03030 0.00111 -0.00055 0.00017 -0.00036 2.02994 R2 2.02725 0.00004 0.00001 0.00011 0.00013 2.02738 R3 2.60967 0.00009 0.00001 0.00014 0.00015 2.60981 R4 4.17888 -0.00799 0.00000 0.00000 0.00000 4.17889 R5 4.93358 -0.00254 -0.00228 -0.00108 -0.00340 4.93018 R6 5.02593 -0.00141 -0.00123 -0.00242 -0.00361 5.02231 R7 2.60917 0.00029 0.00029 -0.00006 0.00024 2.60941 R8 2.03338 0.00000 -0.00024 0.00020 -0.00005 2.03333 R9 2.03002 -0.00004 0.00000 -0.00014 -0.00014 2.02988 R10 2.02707 0.00036 -0.00016 0.00026 0.00009 2.02716 R11 4.17717 -0.00870 0.00000 0.00000 0.00000 4.17716 R12 4.99326 -0.00279 0.00442 0.00372 0.00817 5.00143 R13 2.03005 0.00044 -0.00023 0.00002 -0.00021 2.02984 R14 2.02722 0.00004 -0.00002 0.00015 0.00013 2.02735 R15 2.60944 -0.00011 -0.00036 0.00029 -0.00007 2.60937 R16 2.60973 -0.00025 0.00041 -0.00027 0.00013 2.60986 R17 2.03337 0.00001 -0.00019 0.00018 -0.00002 2.03335 R18 2.02994 -0.00002 0.00000 -0.00007 -0.00007 2.02986 R19 2.02741 0.00044 -0.00009 0.00003 -0.00007 2.02733 A1 2.00788 -0.00005 0.00010 -0.00006 -0.00008 2.00780 A2 2.09494 -0.00072 0.00145 -0.00034 0.00101 2.09595 A3 2.09149 0.00020 -0.00117 0.00048 -0.00072 2.09077 A4 1.63447 -0.00029 0.00031 0.00078 0.00108 1.63555 A5 1.73652 -0.00080 0.00048 -0.00021 0.00027 1.73679 A6 1.23849 -0.00228 0.00039 0.00083 0.00122 1.23970 A7 2.13208 0.00033 -0.00157 -0.00028 -0.00184 2.13023 A8 2.06044 -0.00029 0.00096 -0.00009 0.00088 2.06132 A9 2.06059 0.00005 0.00031 0.00028 0.00059 2.06118 A10 2.09502 0.00003 0.00064 0.00011 0.00072 2.09574 A11 2.09316 -0.00070 -0.00100 -0.00034 -0.00137 2.09179 A12 1.73830 0.00023 0.00009 -0.00050 -0.00042 1.73788 A13 2.00779 0.00013 0.00043 -0.00001 0.00037 2.00816 A14 1.73129 -0.00027 -0.00090 -0.00027 -0.00115 1.73014 A15 1.63137 0.00128 0.00086 0.00136 0.00221 1.63357 A16 1.33074 -0.00148 -0.00194 -0.00151 -0.00348 1.32726 A17 1.72822 0.00132 0.00012 0.00026 0.00039 1.72861 A18 1.63615 -0.00023 -0.00033 0.00047 0.00014 1.63628 A19 1.73759 -0.00035 -0.00029 -0.00018 -0.00047 1.73712 A20 2.00886 -0.00027 0.00017 -0.00038 -0.00033 2.00853 A21 2.09452 -0.00025 0.00146 -0.00018 0.00118 2.09570 A22 2.09222 0.00020 -0.00121 0.00033 -0.00090 2.09132 A23 1.24592 -0.00145 -0.00128 -0.00043 -0.00172 1.24420 A24 2.13127 -0.00004 -0.00076 -0.00022 -0.00099 2.13028 A25 2.06040 -0.00004 0.00089 0.00004 0.00095 2.06135 A26 2.06105 0.00012 -0.00008 0.00003 -0.00005 2.06100 A27 1.73540 0.00053 -0.00027 0.00019 -0.00009 1.73532 A28 1.73095 -0.00031 0.00017 -0.00067 -0.00050 1.73045 A29 1.63877 0.00068 -0.00018 -0.00030 -0.00048 1.63829 A30 2.15323 0.00082 -0.00002 0.00036 0.00029 2.15353 A31 1.51203 -0.00033 -0.00063 -0.00043 -0.00104 1.51099 A32 2.09529 0.00004 0.00015 0.00023 0.00033 2.09561 A33 2.09062 -0.00049 -0.00016 0.00012 -0.00009 2.09054 A34 2.00834 0.00004 0.00028 -0.00001 0.00022 2.00855 D1 -2.08385 -0.00130 -0.00031 -0.00035 -0.00066 -2.08452 D2 1.49871 -0.00004 -0.00024 -0.00066 -0.00096 1.49775 D3 -3.12455 -0.00198 0.00056 0.00059 0.00118 -3.12337 D4 -0.24922 -0.00161 -0.00062 0.00026 -0.00035 -0.24957 D5 0.47908 -0.00058 0.00026 0.00042 0.00068 0.47976 D6 -2.92878 -0.00021 -0.00092 0.00009 -0.00085 -2.92963 D7 -1.26285 0.00019 -0.00009 -0.00050 -0.00057 -1.26341 D8 1.61248 0.00057 -0.00127 -0.00083 -0.00210 1.61039 D9 -1.15126 -0.00019 0.00171 -0.00094 0.00080 -1.15046 D10 0.99122 -0.00008 0.00178 -0.00085 0.00097 0.99219 D11 3.01894 0.00006 0.00204 -0.00103 0.00101 3.01996 D12 0.96181 -0.00020 0.00069 -0.00031 0.00036 0.96217 D13 3.10429 -0.00009 0.00076 -0.00022 0.00053 3.10482 D14 -1.15117 0.00006 0.00102 -0.00039 0.00058 -1.15060 D15 -2.13296 -0.00039 0.00217 -0.00084 0.00131 -2.13165 D16 3.11954 0.00031 -0.00035 0.00052 0.00014 3.11968 D17 -0.48002 -0.00098 -0.00037 -0.00008 -0.00044 -0.48046 D18 1.25976 0.00048 0.00045 0.00113 0.00155 1.26131 D19 0.24423 -0.00001 0.00074 0.00090 0.00163 0.24586 D20 2.92786 -0.00131 0.00072 0.00031 0.00105 2.92890 D21 -1.61555 0.00015 0.00153 0.00152 0.00304 -1.61251 D22 2.15131 0.00135 0.00124 0.00027 0.00146 2.15277 D23 -1.42644 0.00010 0.00130 -0.00026 0.00103 -1.42541 D24 0.35085 0.00045 0.00081 0.00010 0.00089 0.35174 D25 -3.09603 -0.00005 -0.00319 -0.00091 -0.00411 -3.10014 D26 1.15986 0.00008 -0.00317 -0.00066 -0.00387 1.15600 D27 -0.95454 -0.00001 -0.00181 -0.00108 -0.00288 -0.95742 D28 1.04399 -0.00007 -0.00362 -0.00079 -0.00440 1.03959 D29 -0.98330 0.00006 -0.00359 -0.00054 -0.00415 -0.98746 D30 -3.09770 -0.00003 -0.00223 -0.00096 -0.00317 -3.10087 D31 -0.98166 -0.00043 -0.00407 -0.00103 -0.00508 -0.98674 D32 -3.00895 -0.00031 -0.00404 -0.00078 -0.00483 -3.01378 D33 1.15983 -0.00040 -0.00268 -0.00120 -0.00385 1.15598 D34 -0.84036 0.00075 -0.00295 -0.00037 -0.00334 -0.84370 D35 0.36345 0.00055 0.00078 0.00005 0.00085 0.36430 D36 2.08215 0.00088 0.00052 0.00062 0.00112 2.08328 D37 -1.49717 0.00019 0.00053 0.00016 0.00076 -1.49641 D38 1.26234 -0.00004 0.00091 0.00037 0.00128 1.26362 D39 -1.61136 -0.00025 0.00064 0.00101 0.00164 -1.60972 D40 3.11778 0.00125 0.00138 0.00050 0.00185 3.11963 D41 0.24408 0.00103 0.00111 0.00113 0.00221 0.24629 D42 -0.48241 0.00040 0.00180 -0.00016 0.00165 -0.48077 D43 2.92707 0.00018 0.00153 0.00048 0.00201 2.92908 D44 -1.26522 -0.00030 -0.00038 0.00022 -0.00013 -1.26535 D45 -1.24750 -0.00006 -0.00128 0.00069 -0.00057 -1.24807 D46 -3.12279 -0.00029 -0.00046 0.00083 0.00041 -3.12238 D47 0.48087 0.00070 -0.00076 0.00001 -0.00077 0.48010 D48 1.60839 -0.00010 0.00005 -0.00041 -0.00035 1.60804 D49 1.62611 0.00014 -0.00084 0.00006 -0.00079 1.62532 D50 -0.24918 -0.00009 -0.00002 0.00020 0.00019 -0.24899 D51 -2.92871 0.00090 -0.00032 -0.00062 -0.00099 -2.92970 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006012 0.001800 NO RMS Displacement 0.001523 0.001200 NO Predicted change in Energy=-2.022109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360021 0.974795 -0.179238 2 1 0 -0.380225 1.562691 0.330978 3 1 0 0.371771 -0.065933 0.081035 4 6 0 1.505895 1.573718 -0.664598 5 6 0 2.473499 0.861091 -1.344766 6 1 0 1.528207 2.647541 -0.729143 7 1 0 3.343220 1.362981 -1.726240 8 1 0 2.602382 -0.185658 -1.148697 9 6 0 1.404959 0.515027 -3.248604 10 1 0 2.146581 -0.075648 -3.753473 11 1 0 1.394281 1.554682 -3.513103 12 6 0 0.258637 -0.081633 -2.762185 13 6 0 -0.709161 0.633708 -2.084670 14 1 0 0.235787 -1.155227 -2.693936 15 1 0 -1.580530 0.133770 -1.704417 16 1 0 -0.836149 1.680039 -2.284686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074200 0.000000 3 H 1.072844 1.811183 0.000000 4 C 1.381054 2.132777 2.128535 0.000000 5 C 2.416231 3.382912 2.703616 1.380841 0.000000 6 H 2.113087 2.437800 3.058868 1.075992 2.112811 7 H 3.382807 4.258647 3.759994 2.132430 1.074166 8 H 2.704567 3.760598 2.549941 2.128859 1.072725 9 C 3.274796 4.134959 3.534330 2.794298 2.210460 10 H 4.131632 5.074606 4.225339 3.559780 2.605038 11 H 3.538449 4.233898 4.073051 2.850754 2.519417 12 C 2.792478 3.560842 2.845513 2.948849 2.793460 13 C 2.211371 2.608939 2.519562 2.794047 3.275437 14 H 3.297899 4.112986 2.984212 3.630225 3.300478 15 H 2.607534 2.761409 2.653149 3.560996 4.134428 16 H 2.522123 2.657694 3.178699 2.849765 3.536650 6 7 8 9 10 6 H 0.000000 7 H 2.436918 0.000000 8 H 3.058904 1.811265 0.000000 9 C 3.303102 2.606429 2.516821 0.000000 10 H 4.116395 2.758853 2.646642 1.074147 0.000000 11 H 2.993778 2.651036 3.174698 1.072826 1.811548 12 C 3.632280 3.560161 2.847333 1.380819 2.132374 13 C 3.301332 4.133051 3.537474 2.416264 3.382802 14 H 4.471219 4.115088 2.988076 2.112906 2.437056 15 H 4.115149 5.074914 4.231739 3.382753 4.258385 16 H 2.990979 4.228418 4.073671 2.703508 3.759846 11 12 13 14 15 11 H 0.000000 12 C 2.128637 0.000000 13 C 2.704271 1.381077 0.000000 14 H 3.058880 1.076004 2.112918 0.000000 15 H 3.760297 2.132559 1.074157 2.437144 0.000000 16 H 2.549420 2.128391 1.072819 3.058638 1.811564 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 -1.074417 -1.208953 0.254633 2 1 0 -1.362096 -2.131059 -0.215331 3 1 0 -0.895632 -1.273913 1.310479 4 6 0 -1.442745 -0.001736 -0.305966 5 6 0 -1.077168 1.207275 0.252040 6 1 0 -1.806706 -0.003117 -1.318532 7 1 0 -1.364098 2.127582 -0.221815 8 1 0 -0.898955 1.276024 1.307621 9 6 0 1.074975 1.209180 -0.252354 10 1 0 1.358779 2.130041 0.222262 11 1 0 0.899485 1.277170 -1.308543 12 6 0 1.441807 0.000949 0.306462 13 6 0 1.077423 -1.207082 -0.255018 14 1 0 1.802963 0.000061 1.320044 15 1 0 1.365359 -2.128334 0.216365 16 1 0 0.901653 -1.272248 -1.311332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5602407 3.6422522 2.3213758 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 227.4787743910 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:\Y3C Physical\lkb_chair_ts_guess_opt_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000085 -0.000247 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614706967 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 -0.005677041 -0.001834798 -0.010145024 2 1 -0.000048037 0.000016609 -0.000132751 3 1 0.000016487 0.000011523 0.000040691 4 6 -0.000051189 -0.000019733 0.000073323 5 6 -0.005693231 -0.001888719 -0.010269491 6 1 -0.000022716 -0.000004691 -0.000009201 7 1 0.000012085 -0.000009114 0.000004236 8 1 0.000049266 -0.000026983 0.000170661 9 6 0.005742414 0.001900849 0.010167777 10 1 -0.000007722 0.000025732 -0.000062156 11 1 -0.000019318 -0.000007302 -0.000042039 12 6 -0.000164522 0.000028307 -0.000052956 13 6 0.005853680 0.001739620 0.010110517 14 1 0.000021003 0.000002880 0.000000715 15 1 0.000013652 0.000029593 0.000069469 16 1 -0.000024813 0.000036226 0.000076228 ------------------------------------------------------------------- Cartesian Forces: Max 0.010269491 RMS 0.003414312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008727615 RMS 0.001378480 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= -3.63D-06 DEPred=-2.02D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.7352D+00 5.6192D-02 Trust test= 1.79D+00 RLast= 1.87D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00673 0.01237 0.01539 0.02277 0.02325 Eigenvalues --- 0.02605 0.03494 0.03987 0.04545 0.04832 Eigenvalues --- 0.05143 0.05791 0.06352 0.06612 0.06850 Eigenvalues --- 0.07152 0.07650 0.07829 0.08227 0.09503 Eigenvalues --- 0.10774 0.11863 0.13609 0.15439 0.15535 Eigenvalues --- 0.18240 0.33146 0.33620 0.34127 0.34783 Eigenvalues --- 0.36542 0.36582 0.36746 0.36836 0.36950 Eigenvalues --- 0.37039 0.42016 0.44533 0.47663 0.54381 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.53342873D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67677 -0.70686 -0.02049 0.07943 -0.02885 Iteration 1 RMS(Cart)= 0.00105982 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000287 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02994 0.00118 -0.00017 0.00011 -0.00007 2.02988 R2 2.02738 0.00000 0.00011 -0.00008 0.00003 2.02741 R3 2.60981 0.00003 0.00020 -0.00031 -0.00011 2.60971 R4 4.17889 -0.00805 0.00000 0.00000 0.00000 4.17889 R5 4.93018 -0.00247 -0.00195 -0.00075 -0.00271 4.92747 R6 5.02231 -0.00138 -0.00256 -0.00230 -0.00486 5.01745 R7 2.60941 0.00026 0.00019 0.00008 0.00027 2.60968 R8 2.03333 0.00000 0.00000 -0.00004 -0.00005 2.03328 R9 2.02988 0.00000 -0.00007 0.00005 -0.00002 2.02986 R10 2.02716 0.00037 0.00010 0.00008 0.00018 2.02733 R11 4.17716 -0.00873 0.00000 0.00000 0.00000 4.17717 R12 5.00143 -0.00284 0.00421 0.00190 0.00612 5.00754 R13 2.02984 0.00053 -0.00011 0.00011 0.00000 2.02984 R14 2.02735 0.00000 0.00011 -0.00006 0.00005 2.02740 R15 2.60937 -0.00004 0.00013 0.00003 0.00016 2.60953 R16 2.60986 -0.00028 0.00007 -0.00019 -0.00012 2.60974 R17 2.03335 0.00000 0.00003 -0.00006 -0.00003 2.03332 R18 2.02986 0.00000 -0.00004 0.00002 -0.00002 2.02985 R19 2.02733 0.00046 -0.00001 0.00005 0.00004 2.02738 A1 2.00780 -0.00002 -0.00014 0.00022 0.00008 2.00788 A2 2.09595 -0.00075 0.00042 -0.00011 0.00031 2.09626 A3 2.09077 0.00021 -0.00033 0.00022 -0.00011 2.09066 A4 1.63555 -0.00033 0.00107 -0.00002 0.00104 1.63659 A5 1.73679 -0.00082 0.00015 -0.00024 -0.00009 1.73670 A6 1.23970 -0.00232 0.00088 0.00071 0.00159 1.24129 A7 2.13023 0.00044 -0.00079 0.00031 -0.00047 2.12976 A8 2.06132 -0.00036 0.00029 -0.00026 0.00002 2.06134 A9 2.06118 0.00002 0.00022 -0.00003 0.00018 2.06136 A10 2.09574 0.00005 0.00047 -0.00016 0.00031 2.09605 A11 2.09179 -0.00070 -0.00086 0.00006 -0.00080 2.09099 A12 1.73788 0.00020 0.00003 -0.00046 -0.00042 1.73746 A13 2.00816 0.00012 0.00001 -0.00001 0.00000 2.00816 A14 1.73014 -0.00023 -0.00045 -0.00008 -0.00052 1.72962 A15 1.63357 0.00125 0.00127 0.00082 0.00209 1.63566 A16 1.32726 -0.00144 -0.00183 -0.00072 -0.00256 1.32470 A17 1.72861 0.00133 0.00016 0.00015 0.00031 1.72892 A18 1.63628 -0.00023 0.00057 0.00011 0.00068 1.63696 A19 1.73712 -0.00036 -0.00016 -0.00012 -0.00028 1.73683 A20 2.00853 -0.00026 -0.00030 0.00001 -0.00029 2.00824 A21 2.09570 -0.00024 0.00051 -0.00010 0.00039 2.09610 A22 2.09132 0.00019 -0.00045 0.00004 -0.00041 2.09090 A23 1.24420 -0.00146 -0.00076 -0.00013 -0.00089 1.24331 A24 2.13028 -0.00005 -0.00037 0.00009 -0.00028 2.13000 A25 2.06135 -0.00010 0.00031 -0.00031 0.00000 2.06135 A26 2.06100 0.00020 -0.00014 0.00022 0.00008 2.06107 A27 1.73532 0.00055 0.00033 0.00018 0.00050 1.73582 A28 1.73045 -0.00030 -0.00047 -0.00044 -0.00090 1.72955 A29 1.63829 0.00068 -0.00033 -0.00038 -0.00071 1.63758 A30 2.15353 0.00085 0.00055 0.00029 0.00083 2.15436 A31 1.51099 -0.00031 -0.00066 -0.00015 -0.00081 1.51018 A32 2.09561 0.00006 0.00032 0.00006 0.00038 2.09599 A33 2.09054 -0.00052 -0.00007 0.00029 0.00022 2.09076 A34 2.00855 0.00004 -0.00005 -0.00008 -0.00014 2.00842 D1 -2.08452 -0.00128 -0.00073 0.00040 -0.00034 -2.08485 D2 1.49775 -0.00003 -0.00050 -0.00045 -0.00095 1.49679 D3 -3.12337 -0.00200 0.00123 0.00049 0.00172 -3.12165 D4 -0.24957 -0.00159 0.00003 0.00058 0.00061 -0.24896 D5 0.47976 -0.00062 0.00141 -0.00039 0.00102 0.48077 D6 -2.92963 -0.00021 0.00021 -0.00030 -0.00010 -2.92973 D7 -1.26341 0.00021 0.00014 -0.00027 -0.00013 -1.26354 D8 1.61039 0.00062 -0.00106 -0.00019 -0.00124 1.60914 D9 -1.15046 -0.00024 -0.00007 -0.00077 -0.00084 -1.15130 D10 0.99219 -0.00010 0.00023 -0.00079 -0.00056 0.99163 D11 3.01996 0.00004 0.00003 -0.00102 -0.00099 3.01897 D12 0.96217 -0.00025 -0.00013 -0.00059 -0.00072 0.96145 D13 3.10482 -0.00011 0.00017 -0.00061 -0.00045 3.10437 D14 -1.15060 0.00003 -0.00004 -0.00084 -0.00088 -1.15148 D15 -2.13165 -0.00043 0.00025 -0.00096 -0.00071 -2.13235 D16 3.11968 0.00034 0.00019 0.00030 0.00049 3.12017 D17 -0.48046 -0.00095 -0.00075 0.00004 -0.00072 -0.48118 D18 1.26131 0.00047 0.00054 0.00075 0.00129 1.26260 D19 0.24586 -0.00001 0.00138 0.00025 0.00163 0.24749 D20 2.92890 -0.00130 0.00044 -0.00002 0.00042 2.92933 D21 -1.61251 0.00012 0.00173 0.00069 0.00243 -1.61008 D22 2.15277 0.00131 0.00104 -0.00006 0.00097 2.15374 D23 -1.42541 0.00008 0.00027 -0.00036 -0.00009 -1.42550 D24 0.35174 0.00045 0.00040 -0.00004 0.00036 0.35210 D25 -3.10014 0.00000 -0.00177 -0.00027 -0.00204 -3.10219 D26 1.15600 0.00011 -0.00161 -0.00033 -0.00194 1.15406 D27 -0.95742 0.00004 -0.00125 -0.00037 -0.00162 -0.95904 D28 1.03959 -0.00004 -0.00215 0.00006 -0.00209 1.03750 D29 -0.98746 0.00007 -0.00198 0.00000 -0.00198 -0.98943 D30 -3.10087 0.00000 -0.00163 -0.00004 -0.00166 -3.10254 D31 -0.98674 -0.00039 -0.00235 -0.00010 -0.00245 -0.98919 D32 -3.01378 -0.00027 -0.00219 -0.00015 -0.00234 -3.01612 D33 1.15598 -0.00035 -0.00183 -0.00019 -0.00202 1.15396 D34 -0.84370 0.00079 -0.00148 0.00019 -0.00129 -0.84499 D35 0.36430 0.00054 0.00035 -0.00011 0.00025 0.36455 D36 2.08328 0.00088 0.00101 0.00009 0.00110 2.08437 D37 -1.49641 0.00019 0.00027 -0.00002 0.00025 -1.49616 D38 1.26362 -0.00004 0.00013 0.00018 0.00031 1.26393 D39 -1.60972 -0.00028 0.00102 0.00013 0.00116 -1.60856 D40 3.11963 0.00125 0.00038 0.00025 0.00063 3.12026 D41 0.24629 0.00101 0.00128 0.00020 0.00148 0.24777 D42 -0.48077 0.00040 -0.00033 0.00012 -0.00020 -0.48097 D43 2.92908 0.00016 0.00056 0.00007 0.00064 2.92972 D44 -1.26535 -0.00030 0.00036 0.00024 0.00061 -1.26474 D45 -1.24807 -0.00002 0.00037 0.00070 0.00107 -1.24700 D46 -3.12238 -0.00031 0.00060 0.00063 0.00124 -3.12114 D47 0.48010 0.00071 0.00016 -0.00002 0.00013 0.48023 D48 1.60804 -0.00010 -0.00047 0.00021 -0.00025 1.60779 D49 1.62532 0.00018 -0.00046 0.00067 0.00021 1.62553 D50 -0.24899 -0.00011 -0.00023 0.00061 0.00038 -0.24861 D51 -2.92970 0.00090 -0.00067 -0.00005 -0.00072 -2.93042 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003892 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-8.642033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360130 0.975061 -0.179226 2 1 0 -0.381034 1.563225 0.329271 3 1 0 0.372233 -0.065325 0.082462 4 6 0 1.505986 1.573693 -0.664829 5 6 0 2.473366 0.860074 -1.344565 6 1 0 1.527943 2.647402 -0.730940 7 1 0 3.343605 1.360942 -1.726176 8 1 0 2.601642 -0.186497 -1.146637 9 6 0 1.404924 0.515867 -3.248795 10 1 0 2.146651 -0.073766 -3.754726 11 1 0 1.393401 1.555710 -3.512629 12 6 0 0.258774 -0.081545 -2.762646 13 6 0 -0.708934 0.633292 -2.084603 14 1 0 0.236575 -1.155138 -2.694407 15 1 0 -1.579785 0.133219 -1.703366 16 1 0 -0.836303 1.679732 -2.283930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074165 0.000000 3 H 1.072861 1.811216 0.000000 4 C 1.380998 2.132882 2.128431 0.000000 5 C 2.415989 3.382861 2.703244 1.380984 0.000000 6 H 2.113031 2.437966 3.058787 1.075967 2.113032 7 H 3.382763 4.258957 3.759583 2.132737 1.074157 8 H 2.703605 3.759812 2.548653 2.128584 1.072819 9 C 3.274860 4.133903 3.535746 2.793938 2.210461 10 H 4.132299 5.074245 4.227604 3.559780 2.605317 11 H 3.537849 4.231887 4.073722 2.850081 2.520066 12 C 2.792983 3.560137 2.847416 2.948930 2.793209 13 C 2.211372 2.607504 2.520547 2.793919 3.275076 14 H 3.298356 4.112611 2.986151 3.630029 3.299453 15 H 2.606716 2.759263 2.653107 3.560268 4.133411 16 H 2.521466 2.655120 3.178930 2.849395 3.536687 6 7 8 9 10 6 H 0.000000 7 H 2.437643 0.000000 8 H 3.058859 1.811337 0.000000 9 C 3.301238 2.605956 2.518832 0.000000 10 H 4.114711 2.757917 2.649878 1.074147 0.000000 11 H 2.991269 2.651913 3.176956 1.072853 1.811405 12 C 3.631223 3.559666 2.848075 1.380906 2.132688 13 C 3.300404 4.132919 3.537195 2.416097 3.382840 14 H 4.470140 4.113608 2.987876 2.112970 2.437628 15 H 4.113965 5.074209 4.230425 3.382788 4.258784 16 H 2.989619 4.228989 4.073783 2.703450 3.759788 11 12 13 14 15 11 H 0.000000 12 C 2.128487 0.000000 13 C 2.703688 1.381013 0.000000 14 H 3.058828 1.075988 2.112896 0.000000 15 H 3.759887 2.132721 1.074149 2.437456 0.000000 16 H 2.548855 2.128488 1.072842 3.058765 1.811497 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 -1.075622 -1.208130 0.254051 2 1 0 -1.362162 -2.129994 -0.217001 3 1 0 -0.898633 -1.273634 1.310183 4 6 0 -1.442544 -0.000505 -0.306456 5 6 0 -1.076080 1.207859 0.252719 6 1 0 -1.804738 -0.001141 -1.319629 7 1 0 -1.361907 2.128962 -0.220235 8 1 0 -0.899410 1.275018 1.308758 9 6 0 1.075785 1.208311 -0.252867 10 1 0 1.360561 2.129502 0.220528 11 1 0 0.900453 1.275385 -1.309169 12 6 0 1.441945 0.000109 0.306663 13 6 0 1.076530 -1.207786 -0.254282 14 1 0 1.802500 -0.000500 1.320443 15 1 0 1.362641 -2.129281 0.217716 16 1 0 0.900613 -1.273469 -1.310563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603805 3.6423210 2.3216546 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 227.4814030848 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:\Y3C Physical\lkb_chair_ts_guess_opt_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000102 0.000379 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) = -231.614708259 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.005626670 -0.001800377 -0.010113281 2 1 -0.000011894 0.000038183 -0.000060449 3 1 -0.000021896 0.000002011 -0.000010740 4 6 -0.000087867 -0.000060106 0.000000618 5 6 -0.005718514 -0.001856047 -0.010230445 6 1 0.000003325 0.000012735 0.000002647 7 1 0.000007487 0.000011894 0.000016911 8 1 0.000035505 -0.000002325 0.000049724 9 6 0.005775748 0.001900946 0.010211453 10 1 -0.000019396 -0.000012873 -0.000030286 11 1 0.000006590 -0.000004930 -0.000017053 12 6 -0.000149489 0.000032588 0.000031380 13 6 0.005820944 0.001734201 0.010118856 14 1 0.000000433 -0.000006893 -0.000026884 15 1 0.000002131 0.000000003 0.000014722 16 1 -0.000016436 0.000010991 0.000042828 ------------------------------------------------------------------- Cartesian Forces: Max 0.010230445 RMS 0.003411278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008778198 RMS 0.001383002 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= -1.29D-06 DEPred=-8.64D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.7352D+00 3.8101D-02 Trust test= 1.49D+00 RLast= 1.27D-02 DXMaxT set to 1.03D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00606 0.01176 0.01510 0.02171 0.02290 Eigenvalues --- 0.02359 0.03316 0.03749 0.04583 0.04839 Eigenvalues --- 0.05165 0.05803 0.06504 0.06561 0.07005 Eigenvalues --- 0.07151 0.07631 0.07827 0.08241 0.09471 Eigenvalues --- 0.10830 0.11798 0.13811 0.15468 0.15531 Eigenvalues --- 0.17973 0.33139 0.33572 0.34203 0.34734 Eigenvalues --- 0.36543 0.36618 0.36746 0.36830 0.36950 Eigenvalues --- 0.37066 0.42062 0.44132 0.47889 0.54767 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.38397217D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80186 -1.11747 0.29705 0.03268 -0.01412 Iteration 1 RMS(Cart)= 0.00061449 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 0.00117 0.00009 -0.00008 0.00001 2.02988 R2 2.02741 0.00000 -0.00001 0.00001 0.00000 2.02741 R3 2.60971 0.00002 -0.00015 -0.00007 -0.00022 2.60949 R4 4.17889 -0.00806 0.00000 0.00000 0.00000 4.17889 R5 4.92747 -0.00244 -0.00067 -0.00053 -0.00121 4.92626 R6 5.01745 -0.00135 -0.00215 -0.00131 -0.00346 5.01399 R7 2.60968 0.00022 0.00011 0.00003 0.00014 2.60982 R8 2.03328 0.00001 -0.00001 0.00006 0.00005 2.03333 R9 2.02986 0.00001 0.00002 -0.00001 0.00001 2.02987 R10 2.02733 0.00036 0.00013 -0.00004 0.00008 2.02742 R11 4.17717 -0.00878 0.00000 0.00000 0.00000 4.17717 R12 5.00754 -0.00291 0.00285 0.00044 0.00328 5.01083 R13 2.02984 0.00054 0.00008 -0.00007 0.00001 2.02986 R14 2.02740 0.00000 0.00001 0.00001 0.00002 2.02742 R15 2.60953 -0.00002 0.00014 0.00014 0.00028 2.60982 R16 2.60974 -0.00030 -0.00016 -0.00017 -0.00033 2.60940 R17 2.03332 0.00001 -0.00001 0.00003 0.00002 2.03334 R18 2.02985 0.00000 0.00001 0.00000 0.00001 2.02986 R19 2.02738 0.00045 0.00007 -0.00006 0.00001 2.02739 A1 2.00788 -0.00002 0.00008 0.00010 0.00017 2.00805 A2 2.09626 -0.00076 -0.00013 -0.00003 -0.00017 2.09609 A3 2.09066 0.00022 0.00015 0.00020 0.00035 2.09101 A4 1.63659 -0.00037 0.00042 -0.00034 0.00008 1.63667 A5 1.73670 -0.00081 -0.00017 0.00003 -0.00014 1.73656 A6 1.24129 -0.00235 0.00069 0.00033 0.00102 1.24231 A7 2.12976 0.00045 0.00020 0.00002 0.00023 2.12998 A8 2.06134 -0.00035 -0.00026 0.00015 -0.00011 2.06123 A9 2.06136 0.00000 -0.00001 -0.00015 -0.00016 2.06120 A10 2.09605 0.00004 -0.00003 -0.00015 -0.00017 2.09587 A11 2.09099 -0.00069 -0.00019 0.00008 -0.00011 2.09088 A12 1.73746 0.00021 -0.00024 -0.00012 -0.00036 1.73710 A13 2.00816 0.00012 -0.00011 0.00003 -0.00008 2.00808 A14 1.72962 -0.00022 -0.00004 0.00006 0.00002 1.72964 A15 1.63566 0.00122 0.00105 0.00016 0.00121 1.63688 A16 1.32470 -0.00140 -0.00102 -0.00014 -0.00115 1.32356 A17 1.72892 0.00135 0.00032 0.00010 0.00042 1.72934 A18 1.63696 -0.00026 0.00044 -0.00014 0.00030 1.63726 A19 1.73683 -0.00035 -0.00007 0.00006 -0.00002 1.73682 A20 2.00824 -0.00026 -0.00016 0.00001 -0.00014 2.00810 A21 2.09610 -0.00025 -0.00011 -0.00010 -0.00021 2.09589 A22 2.09090 0.00019 -0.00003 0.00008 0.00005 2.09095 A23 1.24331 -0.00148 -0.00034 -0.00007 -0.00040 1.24291 A24 2.13000 -0.00006 0.00006 -0.00005 0.00002 2.13002 A25 2.06135 -0.00009 -0.00030 0.00014 -0.00016 2.06119 A26 2.06107 0.00020 0.00012 -0.00004 0.00008 2.06116 A27 1.73582 0.00054 0.00043 0.00011 0.00055 1.73637 A28 1.72955 -0.00027 -0.00050 0.00001 -0.00049 1.72906 A29 1.63758 0.00068 -0.00034 -0.00029 -0.00063 1.63695 A30 2.15436 0.00083 0.00053 0.00016 0.00069 2.15504 A31 1.51018 -0.00027 -0.00023 0.00008 -0.00014 1.51004 A32 2.09599 0.00004 0.00015 -0.00004 0.00011 2.09610 A33 2.09076 -0.00053 0.00017 0.00010 0.00027 2.09103 A34 2.00842 0.00006 -0.00016 0.00001 -0.00015 2.00827 D1 -2.08485 -0.00125 -0.00008 0.00053 0.00045 -2.08440 D2 1.49679 -0.00001 -0.00033 -0.00013 -0.00046 1.49633 D3 -3.12165 -0.00202 0.00070 0.00035 0.00105 -3.12060 D4 -0.24896 -0.00160 0.00040 0.00042 0.00082 -0.24814 D5 0.48077 -0.00065 0.00046 -0.00032 0.00014 0.48092 D6 -2.92973 -0.00022 0.00016 -0.00024 -0.00008 -2.92981 D7 -1.26354 0.00022 0.00003 0.00001 0.00004 -1.26350 D8 1.60914 0.00065 -0.00027 0.00009 -0.00018 1.60896 D9 -1.15130 -0.00024 -0.00091 -0.00029 -0.00121 -1.15250 D10 0.99163 -0.00011 -0.00078 -0.00030 -0.00107 0.99055 D11 3.01897 0.00005 -0.00109 -0.00035 -0.00144 3.01753 D12 0.96145 -0.00024 -0.00069 -0.00016 -0.00086 0.96059 D13 3.10437 -0.00012 -0.00056 -0.00017 -0.00073 3.10364 D14 -1.15148 0.00004 -0.00087 -0.00022 -0.00109 -1.15256 D15 -2.13235 -0.00043 -0.00100 -0.00020 -0.00120 -2.13355 D16 3.12017 0.00035 0.00039 0.00008 0.00046 3.12064 D17 -0.48118 -0.00092 -0.00045 -0.00001 -0.00045 -0.48163 D18 1.26260 0.00047 0.00060 0.00013 0.00073 1.26333 D19 0.24749 -0.00002 0.00072 -0.00004 0.00068 0.24817 D20 2.92933 -0.00130 -0.00011 -0.00012 -0.00023 2.92909 D21 -1.61008 0.00009 0.00094 0.00001 0.00095 -1.60913 D22 2.15374 0.00130 0.00029 -0.00006 0.00022 2.15397 D23 -1.42550 0.00008 -0.00049 -0.00019 -0.00067 -1.42617 D24 0.35210 0.00045 -0.00003 -0.00004 -0.00006 0.35204 D25 -3.10219 0.00001 -0.00039 -0.00011 -0.00050 -3.10268 D26 1.15406 0.00012 -0.00037 -0.00011 -0.00048 1.15358 D27 -0.95904 0.00004 -0.00043 -0.00017 -0.00060 -0.95964 D28 1.03750 -0.00003 -0.00028 0.00006 -0.00021 1.03729 D29 -0.98943 0.00008 -0.00026 0.00006 -0.00020 -0.98963 D30 -3.10254 0.00001 -0.00032 0.00000 -0.00031 -3.10285 D31 -0.98919 -0.00038 -0.00038 -0.00001 -0.00039 -0.98958 D32 -3.01612 -0.00026 -0.00037 -0.00001 -0.00037 -3.01650 D33 1.15396 -0.00034 -0.00042 -0.00007 -0.00049 1.15347 D34 -0.84499 0.00080 0.00008 0.00006 0.00013 -0.84485 D35 0.36455 0.00055 -0.00008 -0.00003 -0.00011 0.36443 D36 2.08437 0.00087 0.00054 -0.00014 0.00040 2.08477 D37 -1.49616 0.00017 -0.00017 -0.00013 -0.00030 -1.49646 D38 1.26393 -0.00004 -0.00014 -0.00003 -0.00016 1.26376 D39 -1.60856 -0.00030 0.00035 -0.00026 0.00010 -1.60847 D40 3.12026 0.00128 0.00017 0.00009 0.00026 3.12052 D41 0.24777 0.00102 0.00066 -0.00014 0.00052 0.24829 D42 -0.48097 0.00043 -0.00060 0.00008 -0.00052 -0.48149 D43 2.92972 0.00017 -0.00011 -0.00015 -0.00026 2.92946 D44 -1.26474 -0.00029 0.00053 0.00022 0.00075 -1.26399 D45 -1.24700 -0.00001 0.00104 0.00036 0.00140 -1.24560 D46 -3.12114 -0.00034 0.00081 0.00014 0.00095 -3.12019 D47 0.48023 0.00070 0.00044 -0.00002 0.00042 0.48065 D48 1.60779 -0.00008 -0.00002 0.00048 0.00046 1.60825 D49 1.62553 0.00020 0.00049 0.00061 0.00110 1.62664 D50 -0.24861 -0.00012 0.00026 0.00040 0.00065 -0.24795 D51 -2.93042 0.00092 -0.00010 0.00023 0.00013 -2.93030 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001916 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-2.329534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360116 0.975318 -0.179102 2 1 0 -0.381272 1.564187 0.328257 3 1 0 0.371709 -0.064890 0.083314 4 6 0 1.505975 1.573444 -0.664988 5 6 0 2.473421 0.859531 -1.344474 6 1 0 1.527945 2.647136 -0.731780 7 1 0 3.343811 1.360347 -1.725827 8 1 0 2.601894 -0.186911 -1.145754 9 6 0 1.404972 0.516351 -3.248886 10 1 0 2.146401 -0.073105 -3.755475 11 1 0 1.393373 1.556266 -3.512479 12 6 0 0.258726 -0.081423 -2.762986 13 6 0 -0.708785 0.632874 -2.084448 14 1 0 0.236750 -1.155065 -2.695311 15 1 0 -1.579234 0.132502 -1.702672 16 1 0 -0.836628 1.679384 -2.283129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074168 0.000000 3 H 1.072860 1.811317 0.000000 4 C 1.380881 2.132680 2.128533 0.000000 5 C 2.416103 3.382875 2.703761 1.381059 0.000000 6 H 2.112878 2.437533 3.058814 1.075992 2.113019 7 H 3.382756 4.258763 3.760011 2.132705 1.074163 8 H 2.703842 3.760098 2.549358 2.128620 1.072864 9 C 3.275049 4.133350 3.536811 2.793596 2.210461 10 H 4.132849 5.074123 4.229172 3.559828 2.605701 11 H 3.537869 4.230919 4.074514 2.849768 2.520354 12 C 2.793463 3.559973 2.848589 2.948866 2.793285 13 C 2.211371 2.606867 2.520622 2.793689 3.274961 14 H 3.299251 4.113179 2.987884 3.630138 3.299402 15 H 2.606277 2.758533 2.652336 3.559721 4.132903 16 H 2.520880 2.653292 3.178462 2.849104 3.536899 6 7 8 9 10 6 H 0.000000 7 H 2.437484 0.000000 8 H 3.058850 1.811334 0.000000 9 C 3.300181 2.605980 2.519993 0.000000 10 H 4.113993 2.758269 2.651616 1.074154 0.000000 11 H 2.990049 2.652304 3.178140 1.072865 1.811339 12 C 3.630668 3.559796 2.849036 1.381055 2.132703 13 C 3.299989 4.132960 3.537484 2.416084 3.382724 14 H 4.469829 4.113517 2.988705 2.113012 2.437488 15 H 4.113463 5.073905 4.230132 3.382840 4.258712 16 H 2.989053 4.229473 4.074324 2.703720 3.759984 11 12 13 14 15 11 H 0.000000 12 C 2.128658 0.000000 13 C 2.703884 1.380837 0.000000 14 H 3.058897 1.075998 2.112798 0.000000 15 H 3.760172 2.132634 1.074154 2.437409 0.000000 16 H 2.549384 2.128497 1.072847 3.058780 1.811418 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 -1.076363 -1.207812 0.253649 2 1 0 -1.362472 -2.129224 -0.218557 3 1 0 -0.899944 -1.274236 1.309818 4 6 0 -1.442304 0.000147 -0.306488 5 6 0 -1.075533 1.208290 0.253147 6 1 0 -1.803830 0.000038 -1.319926 7 1 0 -1.361183 2.129539 -0.219645 8 1 0 -0.899739 1.275121 1.309398 9 6 0 1.076155 1.207913 -0.253192 10 1 0 1.361849 2.129016 0.219835 11 1 0 0.900793 1.274912 -1.309505 12 6 0 1.442131 -0.000409 0.306569 13 6 0 1.076006 -1.208172 -0.253765 14 1 0 1.802932 -0.000734 1.320272 15 1 0 1.361176 -2.129696 0.218757 16 1 0 0.899864 -1.274472 -1.309974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601974 3.6423853 2.3216223 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 227.4803621491 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:\Y3C Physical\lkb_chair_ts_guess_opt_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000030 0.000205 Ang= -0.02 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) = -231.614708683 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 -0.005618010 -0.001781598 -0.010086357 2 1 0.000000161 0.000016683 -0.000024496 3 1 -0.000012291 0.000003730 -0.000021985 4 6 -0.000068099 -0.000021082 0.000008139 5 6 -0.005731737 -0.001858421 -0.010263056 6 1 0.000004550 0.000000230 0.000006437 7 1 0.000003210 0.000007847 0.000007018 8 1 0.000005612 0.000006944 -0.000001733 9 6 0.005778070 0.001852508 0.010261947 10 1 -0.000007018 -0.000010606 -0.000016866 11 1 0.000001924 -0.000005246 0.000004602 12 6 -0.000032698 0.000011257 0.000026040 13 6 0.005686347 0.001783325 0.010113250 14 1 -0.000004089 0.000000820 -0.000023004 15 1 -0.000004542 -0.000009042 -0.000013805 16 1 -0.000001390 0.000002651 0.000023868 ------------------------------------------------------------------- Cartesian Forces: Max 0.010263056 RMS 0.003409656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008822092 RMS 0.001383923 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -4.24D-07 DEPred=-2.33D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 7.25D-03 DXMaxT set to 1.03D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00565 0.01034 0.01446 0.01671 0.02299 Eigenvalues --- 0.02352 0.03309 0.03957 0.04521 0.04838 Eigenvalues --- 0.05164 0.05817 0.06407 0.06665 0.07087 Eigenvalues --- 0.07335 0.07625 0.07892 0.08253 0.09715 Eigenvalues --- 0.10624 0.11841 0.13884 0.15344 0.15503 Eigenvalues --- 0.17592 0.33191 0.33485 0.34165 0.34731 Eigenvalues --- 0.36541 0.36588 0.36743 0.36867 0.36950 Eigenvalues --- 0.37107 0.41809 0.42100 0.47909 0.54788 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.32156591D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62067 -0.78843 0.13373 0.05165 -0.01762 Iteration 1 RMS(Cart)= 0.00028935 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 0.00116 0.00002 -0.00001 0.00001 2.02989 R2 2.02741 -0.00001 -0.00001 -0.00002 -0.00004 2.02738 R3 2.60949 0.00004 -0.00012 -0.00008 -0.00020 2.60929 R4 4.17889 -0.00803 0.00000 0.00000 0.00000 4.17888 R5 4.92626 -0.00243 -0.00021 -0.00019 -0.00039 4.92587 R6 5.01399 -0.00133 -0.00114 -0.00060 -0.00174 5.01226 R7 2.60982 0.00023 0.00005 0.00008 0.00012 2.60995 R8 2.03333 0.00000 0.00003 -0.00002 0.00001 2.03334 R9 2.02987 0.00000 0.00002 0.00000 0.00002 2.02989 R10 2.02742 0.00036 0.00001 0.00000 0.00001 2.02742 R11 4.17717 -0.00882 0.00000 0.00000 0.00000 4.17717 R12 5.01083 -0.00296 0.00107 0.00009 0.00116 5.01199 R13 2.02986 0.00055 0.00001 0.00001 0.00002 2.02988 R14 2.02742 -0.00001 0.00000 -0.00001 -0.00002 2.02740 R15 2.60982 -0.00006 0.00014 -0.00002 0.00013 2.60994 R16 2.60940 -0.00022 -0.00016 0.00003 -0.00013 2.60927 R17 2.03334 0.00000 0.00001 -0.00001 0.00000 2.03334 R18 2.02986 0.00000 0.00001 0.00000 0.00001 2.02987 R19 2.02739 0.00043 -0.00001 0.00000 -0.00001 2.02738 A1 2.00805 -0.00002 0.00009 0.00005 0.00014 2.00819 A2 2.09609 -0.00075 -0.00013 0.00005 -0.00008 2.09601 A3 2.09101 0.00021 0.00022 -0.00005 0.00017 2.09118 A4 1.63667 -0.00037 -0.00020 -0.00010 -0.00031 1.63636 A5 1.73656 -0.00081 -0.00009 0.00009 0.00000 1.73656 A6 1.24231 -0.00234 0.00030 0.00010 0.00040 1.24270 A7 2.12998 0.00043 0.00024 -0.00002 0.00022 2.13020 A8 2.06123 -0.00034 -0.00007 0.00000 -0.00007 2.06116 A9 2.06120 0.00001 -0.00014 0.00003 -0.00011 2.06109 A10 2.09587 0.00003 -0.00015 -0.00001 -0.00016 2.09572 A11 2.09088 -0.00069 0.00006 0.00000 0.00006 2.09095 A12 1.73710 0.00023 -0.00019 0.00003 -0.00016 1.73694 A13 2.00808 0.00013 -0.00003 0.00000 -0.00003 2.00806 A14 1.72964 -0.00022 0.00008 0.00004 0.00012 1.72976 A15 1.63688 0.00120 0.00039 -0.00005 0.00034 1.63721 A16 1.32356 -0.00139 -0.00029 0.00002 -0.00026 1.32329 A17 1.72934 0.00136 0.00024 0.00007 0.00031 1.72965 A18 1.63726 -0.00027 0.00000 -0.00004 -0.00004 1.63722 A19 1.73682 -0.00034 0.00002 0.00004 0.00006 1.73688 A20 2.00810 -0.00026 -0.00003 0.00002 -0.00001 2.00809 A21 2.09589 -0.00025 -0.00016 0.00003 -0.00013 2.09575 A22 2.09095 0.00019 0.00009 -0.00009 0.00000 2.09095 A23 1.24291 -0.00149 -0.00014 -0.00009 -0.00023 1.24268 A24 2.13002 -0.00004 0.00007 0.00003 0.00010 2.13012 A25 2.06119 -0.00010 -0.00010 -0.00003 -0.00013 2.06106 A26 2.06116 0.00019 0.00004 0.00003 0.00007 2.06123 A27 1.73637 0.00052 0.00020 0.00005 0.00024 1.73661 A28 1.72906 -0.00024 -0.00011 0.00012 0.00000 1.72906 A29 1.63695 0.00068 -0.00024 -0.00020 -0.00044 1.63651 A30 2.15504 0.00080 0.00022 0.00007 0.00028 2.15533 A31 1.51004 -0.00025 0.00008 0.00011 0.00019 1.51022 A32 2.09610 0.00004 0.00000 -0.00003 -0.00003 2.09607 A33 2.09103 -0.00052 0.00011 0.00005 0.00016 2.09120 A34 2.00827 0.00006 -0.00005 0.00000 -0.00006 2.00821 D1 -2.08440 -0.00124 0.00039 0.00013 0.00053 -2.08387 D2 1.49633 0.00000 -0.00011 0.00004 -0.00007 1.49626 D3 -3.12060 -0.00203 0.00024 0.00015 0.00040 -3.12020 D4 -0.24814 -0.00160 0.00036 0.00015 0.00052 -0.24762 D5 0.48092 -0.00065 -0.00025 0.00003 -0.00022 0.48070 D6 -2.92981 -0.00022 -0.00012 0.00003 -0.00010 -2.92991 D7 -1.26350 0.00022 -0.00001 0.00011 0.00009 -1.26341 D8 1.60896 0.00065 0.00011 0.00011 0.00022 1.60917 D9 -1.15250 -0.00023 -0.00056 -0.00003 -0.00060 -1.15310 D10 0.99055 -0.00011 -0.00054 -0.00002 -0.00056 0.98999 D11 3.01753 0.00006 -0.00066 -0.00005 -0.00071 3.01682 D12 0.96059 -0.00024 -0.00040 -0.00009 -0.00049 0.96010 D13 3.10364 -0.00012 -0.00037 -0.00008 -0.00045 3.10319 D14 -1.15256 0.00005 -0.00049 -0.00011 -0.00060 -1.15316 D15 -2.13355 -0.00041 -0.00057 0.00001 -0.00055 -2.13411 D16 3.12064 0.00036 0.00019 -0.00001 0.00018 3.12082 D17 -0.48163 -0.00092 -0.00010 -0.00002 -0.00012 -0.48175 D18 1.26333 0.00046 0.00027 -0.00007 0.00020 1.26353 D19 0.24817 -0.00002 0.00006 0.00000 0.00006 0.24823 D20 2.92909 -0.00130 -0.00023 -0.00002 -0.00025 2.92885 D21 -1.60913 0.00008 0.00013 -0.00006 0.00007 -1.60906 D22 2.15397 0.00132 -0.00007 0.00001 -0.00006 2.15391 D23 -1.42617 0.00009 -0.00038 0.00000 -0.00038 -1.42655 D24 0.35204 0.00046 -0.00010 0.00001 -0.00008 0.35196 D25 -3.10268 0.00000 0.00001 -0.00009 -0.00007 -3.10276 D26 1.15358 0.00012 0.00001 -0.00011 -0.00010 1.15348 D27 -0.95964 0.00005 -0.00008 -0.00002 -0.00010 -0.95974 D28 1.03729 -0.00004 0.00020 -0.00010 0.00010 1.03739 D29 -0.98963 0.00008 0.00020 -0.00012 0.00008 -0.98955 D30 -3.10285 0.00001 0.00011 -0.00003 0.00008 -3.10277 D31 -0.98958 -0.00039 0.00013 -0.00009 0.00004 -0.98954 D32 -3.01650 -0.00027 0.00013 -0.00012 0.00001 -3.01648 D33 1.15347 -0.00034 0.00004 -0.00003 0.00001 1.15348 D34 -0.84485 0.00080 0.00028 -0.00007 0.00021 -0.84464 D35 0.36443 0.00055 -0.00011 0.00003 -0.00008 0.36436 D36 2.08477 0.00087 0.00000 0.00003 0.00003 2.08480 D37 -1.49646 0.00016 -0.00023 -0.00008 -0.00031 -1.49677 D38 1.26376 -0.00004 -0.00009 -0.00009 -0.00017 1.26359 D39 -1.60847 -0.00030 -0.00018 -0.00020 -0.00038 -1.60884 D40 3.12052 0.00130 0.00016 0.00004 0.00020 3.12072 D41 0.24829 0.00103 0.00006 -0.00007 -0.00001 0.24828 D42 -0.48149 0.00044 -0.00012 -0.00004 -0.00016 -0.48165 D43 2.92946 0.00017 -0.00021 -0.00015 -0.00037 2.92909 D44 -1.26399 -0.00029 0.00030 0.00016 0.00046 -1.26353 D45 -1.24560 -0.00002 0.00060 0.00018 0.00078 -1.24482 D46 -3.12019 -0.00035 0.00031 -0.00001 0.00031 -3.11988 D47 0.48065 0.00069 0.00017 -0.00003 0.00013 0.48079 D48 1.60825 -0.00006 0.00038 0.00026 0.00064 1.60888 D49 1.62664 0.00021 0.00067 0.00028 0.00096 1.62759 D50 -0.24795 -0.00012 0.00039 0.00010 0.00048 -0.24747 D51 -2.93030 0.00091 0.00024 0.00007 0.00031 -2.92999 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001232 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-7.584249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0012 ! ! R2 R(1,3) 1.0729 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3809 -DE/DX = 0.0 ! ! R4 R(1,13) 2.2114 -DE/DX = -0.008 ! ! R5 R(2,13) 2.6069 -DE/DX = -0.0024 ! ! R6 R(2,16) 2.6533 -DE/DX = -0.0013 ! ! R7 R(4,5) 1.3811 -DE/DX = 0.0002 ! ! R8 R(4,6) 1.076 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0729 -DE/DX = 0.0004 ! ! R11 R(5,9) 2.2105 -DE/DX = -0.0088 ! ! R12 R(8,10) 2.6516 -DE/DX = -0.003 ! ! R13 R(9,10) 1.0742 -DE/DX = 0.0006 ! ! R14 R(9,11) 1.0729 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3811 -DE/DX = -0.0001 ! ! R16 R(12,13) 1.3808 -DE/DX = -0.0002 ! ! R17 R(12,14) 1.076 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0728 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 115.0528 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0972 -DE/DX = -0.0007 ! ! A3 A(3,1,4) 119.8059 -DE/DX = 0.0002 ! ! A4 A(3,1,13) 93.7743 -DE/DX = -0.0004 ! ! A5 A(4,1,13) 99.4973 -DE/DX = -0.0008 ! ! A6 A(1,2,16) 71.1789 -DE/DX = -0.0023 ! ! A7 A(1,4,5) 122.039 -DE/DX = 0.0004 ! ! A8 A(1,4,6) 118.0997 -DE/DX = -0.0003 ! ! A9 A(5,4,6) 118.0981 -DE/DX = 0.0 ! ! A10 A(4,5,7) 120.0848 -DE/DX = 0.0 ! ! A11 A(4,5,8) 119.7987 -DE/DX = -0.0007 ! ! A12 A(4,5,9) 99.5286 -DE/DX = 0.0002 ! ! A13 A(7,5,8) 115.0547 -DE/DX = 0.0001 ! ! A14 A(7,5,9) 99.1013 -DE/DX = -0.0002 ! ! A15 A(8,5,9) 93.786 -DE/DX = 0.0012 ! ! A16 A(5,8,10) 75.8341 -DE/DX = -0.0014 ! ! A17 A(5,9,10) 99.0838 -DE/DX = 0.0014 ! ! A18 A(5,9,11) 93.8081 -DE/DX = -0.0003 ! ! A19 A(5,9,12) 99.5122 -DE/DX = -0.0003 ! ! A20 A(10,9,11) 115.0558 -DE/DX = -0.0003 ! ! A21 A(10,9,12) 120.0856 -DE/DX = -0.0003 ! ! A22 A(11,9,12) 119.8026 -DE/DX = 0.0002 ! ! A23 A(8,10,9) 71.2135 -DE/DX = -0.0015 ! ! A24 A(9,12,13) 122.041 -DE/DX = 0.0 ! ! A25 A(9,12,14) 118.0973 -DE/DX = -0.0001 ! ! A26 A(13,12,14) 118.0956 -DE/DX = 0.0002 ! ! A27 A(1,13,12) 99.4867 -DE/DX = 0.0005 ! ! A28 A(1,13,15) 99.0677 -DE/DX = -0.0002 ! ! A29 A(1,13,16) 93.7904 -DE/DX = 0.0007 ! ! A30 A(2,13,12) 123.475 -DE/DX = 0.0008 ! ! A31 A(2,13,15) 86.5188 -DE/DX = -0.0002 ! ! A32 A(12,13,15) 120.0977 -DE/DX = 0.0 ! ! A33 A(12,13,16) 119.8073 -DE/DX = -0.0005 ! ! A34 A(15,13,16) 115.0652 -DE/DX = 0.0001 ! ! D1 D(3,1,2,16) -119.4272 -DE/DX = -0.0012 ! ! D2 D(4,1,2,16) 85.7335 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -178.797 -DE/DX = -0.002 ! ! D4 D(2,1,4,6) -14.2173 -DE/DX = -0.0016 ! ! D5 D(3,1,4,5) 27.5545 -DE/DX = -0.0007 ! ! D6 D(3,1,4,6) -167.8658 -DE/DX = -0.0002 ! ! D7 D(13,1,4,5) -72.3932 -DE/DX = 0.0002 ! ! D8 D(13,1,4,6) 92.1865 -DE/DX = 0.0006 ! ! D9 D(3,1,13,12) -66.0336 -DE/DX = -0.0002 ! ! D10 D(3,1,13,15) 56.7544 -DE/DX = -0.0001 ! ! D11 D(3,1,13,16) 172.8918 -DE/DX = 0.0001 ! ! D12 D(4,1,13,12) 55.0376 -DE/DX = -0.0002 ! ! D13 D(4,1,13,15) 177.8256 -DE/DX = -0.0001 ! ! D14 D(4,1,13,16) -66.037 -DE/DX = 0.0 ! ! D15 D(1,2,13,16) -122.2436 -DE/DX = -0.0004 ! ! D16 D(1,4,5,7) 178.7993 -DE/DX = 0.0004 ! ! D17 D(1,4,5,8) -27.5955 -DE/DX = -0.0009 ! ! D18 D(1,4,5,9) 72.3833 -DE/DX = 0.0005 ! ! D19 D(6,4,5,7) 14.2194 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 167.8246 -DE/DX = -0.0013 ! ! D21 D(6,4,5,9) -92.1966 -DE/DX = 0.0001 ! ! D22 D(4,5,8,10) 123.4132 -DE/DX = 0.0013 ! ! D23 D(7,5,8,10) -81.7134 -DE/DX = 0.0001 ! ! D24 D(9,5,8,10) 20.1705 -DE/DX = 0.0005 ! ! D25 D(4,5,9,10) -177.7708 -DE/DX = 0.0 ! ! D26 D(4,5,9,11) 66.0953 -DE/DX = 0.0001 ! ! D27 D(4,5,9,12) -54.9831 -DE/DX = 0.0 ! ! D28 D(7,5,9,10) 59.4322 -DE/DX = 0.0 ! ! D29 D(7,5,9,11) -56.7017 -DE/DX = 0.0001 ! ! D30 D(7,5,9,12) -177.7801 -DE/DX = 0.0 ! ! D31 D(8,5,9,10) -56.6986 -DE/DX = -0.0004 ! ! D32 D(8,5,9,11) -172.8325 -DE/DX = -0.0003 ! ! D33 D(8,5,9,12) 66.0891 -DE/DX = -0.0003 ! ! D34 D(5,8,10,9) -48.4066 -DE/DX = 0.0008 ! ! D35 D(5,9,10,8) 20.8804 -DE/DX = 0.0006 ! ! D36 D(11,9,10,8) 119.4488 -DE/DX = 0.0009 ! ! D37 D(12,9,10,8) -85.7408 -DE/DX = 0.0002 ! ! D38 D(5,9,12,13) 72.4084 -DE/DX = 0.0 ! ! D39 D(5,9,12,14) -92.1584 -DE/DX = -0.0003 ! ! D40 D(10,9,12,13) 178.7928 -DE/DX = 0.0013 ! ! D41 D(10,9,12,14) 14.2261 -DE/DX = 0.001 ! ! D42 D(11,9,12,13) -27.5875 -DE/DX = 0.0004 ! ! D43 D(11,9,12,14) 167.8457 -DE/DX = 0.0002 ! ! D44 D(9,12,13,1) -72.4213 -DE/DX = -0.0003 ! ! D45 D(9,12,13,2) -71.3676 -DE/DX = 0.0 ! ! D46 D(9,12,13,15) -178.7737 -DE/DX = -0.0003 ! ! D47 D(9,12,13,16) 27.5395 -DE/DX = 0.0007 ! ! D48 D(14,12,13,1) 92.1457 -DE/DX = -0.0001 ! ! D49 D(14,12,13,2) 93.1994 -DE/DX = 0.0002 ! ! D50 D(14,12,13,15) -14.2067 -DE/DX = -0.0001 ! ! D51 D(14,12,13,16) -167.8936 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360116 0.975318 -0.179102 2 1 0 -0.381272 1.564187 0.328257 3 1 0 0.371709 -0.064890 0.083314 4 6 0 1.505975 1.573444 -0.664988 5 6 0 2.473421 0.859531 -1.344474 6 1 0 1.527945 2.647136 -0.731780 7 1 0 3.343811 1.360347 -1.725827 8 1 0 2.601894 -0.186911 -1.145754 9 6 0 1.404972 0.516351 -3.248886 10 1 0 2.146401 -0.073105 -3.755475 11 1 0 1.393373 1.556266 -3.512479 12 6 0 0.258726 -0.081423 -2.762986 13 6 0 -0.708785 0.632874 -2.084448 14 1 0 0.236750 -1.155065 -2.695311 15 1 0 -1.579234 0.132502 -1.702672 16 1 0 -0.836628 1.679384 -2.283129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074168 0.000000 3 H 1.072860 1.811317 0.000000 4 C 1.380881 2.132680 2.128533 0.000000 5 C 2.416103 3.382875 2.703761 1.381059 0.000000 6 H 2.112878 2.437533 3.058814 1.075992 2.113019 7 H 3.382756 4.258763 3.760011 2.132705 1.074163 8 H 2.703842 3.760098 2.549358 2.128620 1.072864 9 C 3.275049 4.133350 3.536811 2.793596 2.210461 10 H 4.132849 5.074123 4.229172 3.559828 2.605701 11 H 3.537869 4.230919 4.074514 2.849768 2.520354 12 C 2.793463 3.559973 2.848589 2.948866 2.793285 13 C 2.211371 2.606867 2.520622 2.793689 3.274961 14 H 3.299251 4.113179 2.987884 3.630138 3.299402 15 H 2.606277 2.758533 2.652336 3.559721 4.132903 16 H 2.520880 2.653292 3.178462 2.849104 3.536899 6 7 8 9 10 6 H 0.000000 7 H 2.437484 0.000000 8 H 3.058850 1.811334 0.000000 9 C 3.300181 2.605980 2.519993 0.000000 10 H 4.113993 2.758269 2.651616 1.074154 0.000000 11 H 2.990049 2.652304 3.178140 1.072865 1.811339 12 C 3.630668 3.559796 2.849036 1.381055 2.132703 13 C 3.299989 4.132960 3.537484 2.416084 3.382724 14 H 4.469829 4.113517 2.988705 2.113012 2.437488 15 H 4.113463 5.073905 4.230132 3.382840 4.258712 16 H 2.989053 4.229473 4.074324 2.703720 3.759984 11 12 13 14 15 11 H 0.000000 12 C 2.128658 0.000000 13 C 2.703884 1.380837 0.000000 14 H 3.058897 1.075998 2.112798 0.000000 15 H 3.760172 2.132634 1.074154 2.437409 0.000000 16 H 2.549384 2.128497 1.072847 3.058780 1.811418 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 -1.076363 -1.207812 0.253649 2 1 0 -1.362472 -2.129224 -0.218557 3 1 0 -0.899944 -1.274236 1.309818 4 6 0 -1.442304 0.000147 -0.306488 5 6 0 -1.075533 1.208290 0.253147 6 1 0 -1.803830 0.000038 -1.319926 7 1 0 -1.361183 2.129539 -0.219645 8 1 0 -0.899739 1.275121 1.309398 9 6 0 1.076155 1.207913 -0.253192 10 1 0 1.361849 2.129016 0.219835 11 1 0 0.900793 1.274912 -1.309505 12 6 0 1.442131 -0.000409 0.306569 13 6 0 1.076006 -1.208172 -0.253765 14 1 0 1.802932 -0.000734 1.320272 15 1 0 1.361176 -2.129696 0.218757 16 1 0 0.899864 -1.274472 -1.309974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601974 3.6423853 2.3216223 ********************************************************************** 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 -- -11.17053 -11.16988 -11.16961 -11.16937 -11.15307 Alpha occ. eigenvalues -- -11.15305 -1.08902 -1.03985 -0.93929 -0.87984 Alpha occ. eigenvalues -- -0.75781 -0.74722 -0.65306 -0.63723 -0.60317 Alpha occ. eigenvalues -- -0.57919 -0.52965 -0.51292 -0.50403 -0.49583 Alpha occ. eigenvalues -- -0.47952 -0.30393 -0.29863 Alpha virt. eigenvalues -- 0.15549 0.17027 0.28190 0.28800 0.31340 Alpha virt. eigenvalues -- 0.31858 0.32708 0.32975 0.37690 0.38183 Alpha virt. eigenvalues -- 0.38744 0.38757 0.41740 0.53994 0.53997 Alpha virt. eigenvalues -- 0.58287 0.58690 0.87470 0.88091 0.88536 Alpha virt. eigenvalues -- 0.93190 0.98256 0.99761 1.06103 1.07130 Alpha virt. eigenvalues -- 1.07230 1.08276 1.11496 1.13294 1.18164 Alpha virt. eigenvalues -- 1.24160 1.30053 1.30365 1.31630 1.33921 Alpha virt. eigenvalues -- 1.34757 1.38097 1.40378 1.41030 1.43290 Alpha virt. eigenvalues -- 1.46206 1.51203 1.60733 1.64618 1.65791 Alpha virt. eigenvalues -- 1.75706 1.85905 1.97099 2.22990 2.26031 Alpha virt. eigenvalues -- 2.65579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300856 0.389810 0.397117 0.441602 -0.105694 -0.040815 2 H 0.389810 0.470854 -0.023603 -0.046169 0.003047 -0.002125 3 H 0.397117 -0.023603 0.469517 -0.051765 0.000587 0.002191 4 C 0.441602 -0.046169 -0.051765 5.271248 0.441156 0.405779 5 C -0.105694 0.003047 0.000587 0.441156 5.300994 -0.040808 6 H -0.040815 -0.002125 0.002191 0.405779 -0.040808 0.463944 7 H 0.003048 -0.000058 -0.000015 -0.046171 0.389802 -0.002125 8 H 0.000589 -0.000015 0.001813 -0.051754 0.397100 0.002190 9 C -0.016713 0.000120 0.000313 -0.035322 0.096632 0.000130 10 H 0.000120 0.000000 -0.000005 0.000489 -0.006398 -0.000007 11 H 0.000313 -0.000005 0.000002 -0.003601 -0.011413 0.000258 12 C -0.035311 0.000487 -0.003616 -0.037712 -0.035362 0.000026 13 C 0.096091 -0.006348 -0.011397 -0.035285 -0.016717 0.000126 14 H 0.000126 -0.000007 0.000260 0.000026 0.000130 0.000003 15 H -0.006364 -0.000039 -0.000231 0.000487 0.000120 -0.000007 16 H -0.011378 -0.000230 0.000502 -0.003608 0.000313 0.000259 7 8 9 10 11 12 1 C 0.003048 0.000589 -0.016713 0.000120 0.000313 -0.035311 2 H -0.000058 -0.000015 0.000120 0.000000 -0.000005 0.000487 3 H -0.000015 0.001813 0.000313 -0.000005 0.000002 -0.003616 4 C -0.046171 -0.051754 -0.035322 0.000489 -0.003601 -0.037712 5 C 0.389802 0.397100 0.096632 -0.006398 -0.011413 -0.035362 6 H -0.002125 0.002190 0.000130 -0.000007 0.000258 0.000026 7 H 0.470884 -0.023595 -0.006388 -0.000039 -0.000231 0.000489 8 H -0.023595 0.469525 -0.011434 -0.000232 0.000504 -0.003612 9 C -0.006388 -0.011434 5.300959 0.389800 0.397090 0.441162 10 H -0.000039 -0.000232 0.389800 0.470875 -0.023591 -0.046175 11 H -0.000231 0.000504 0.397090 -0.023591 0.469487 -0.051744 12 C 0.000489 -0.003612 0.441162 -0.046175 -0.051744 5.271319 13 C 0.000120 0.000313 -0.105701 0.003048 0.000588 0.441594 14 H -0.000007 0.000259 -0.040808 -0.002125 0.002190 0.405782 15 H 0.000000 -0.000005 0.003047 -0.000058 -0.000015 -0.046179 16 H -0.000005 0.000002 0.000587 -0.000015 0.001813 -0.051764 13 14 15 16 1 C 0.096091 0.000126 -0.006364 -0.011378 2 H -0.006348 -0.000007 -0.000039 -0.000230 3 H -0.011397 0.000260 -0.000231 0.000502 4 C -0.035285 0.000026 0.000487 -0.003608 5 C -0.016717 0.000130 0.000120 0.000313 6 H 0.000126 0.000003 -0.000007 0.000259 7 H 0.000120 -0.000007 0.000000 -0.000005 8 H 0.000313 0.000259 -0.000005 0.000002 9 C -0.105701 -0.040808 0.003047 0.000587 10 H 0.003048 -0.002125 -0.000058 -0.000015 11 H 0.000588 0.002190 -0.000015 0.001813 12 C 0.441594 0.405782 -0.046179 -0.051764 13 C 5.300853 -0.040826 0.389817 0.397118 14 H -0.040826 0.463956 -0.002124 0.002191 15 H 0.389817 -0.002124 0.470817 -0.023584 16 H 0.397118 0.002191 -0.023584 0.469452 Mulliken charges: 1 1 C -0.413397 2 H 0.214281 3 H 0.218329 4 C -0.249400 5 C -0.413488 6 H 0.210981 7 H 0.214291 8 H 0.218351 9 C -0.413474 10 H 0.214312 11 H 0.218355 12 C -0.249384 13 C -0.413394 14 H 0.210972 15 H 0.214319 16 H 0.218345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019214 4 C -0.038420 5 C 0.019154 9 C 0.019193 12 C -0.038412 13 C 0.019271 Electronic spatial extent (au): = 596.2355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9538 YY= -35.6206 ZZ= -36.5928 XY= 0.0022 XZ= 1.8972 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2314 YY= 3.1018 ZZ= 2.1296 XY= 0.0022 XZ= 1.8972 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0082 YYY= -0.0072 ZZZ= 0.0000 XYY= -0.0011 XXY= 0.0002 XXZ= -0.0054 XZZ= 0.0025 YZZ= 0.0012 YYZ= 0.0015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.3347 YYYY= -307.7044 ZZZZ= -87.1310 XXXY= 0.0163 XXXZ= 13.5786 YYYX= 0.0065 YYYZ= -0.0049 ZZZX= 2.5891 ZZZY= -0.0014 XXYY= -116.7236 XXZZ= -79.0898 YYZZ= -68.7603 XXYZ= -0.0019 YYXZ= 4.1337 ZZXY= 0.0006 N-N= 2.274803621491D+02 E-N=-9.932288854324D+02 KE= 2.311101491828D+02 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RHF|3-21G|C6H10|LKB10|21-Oct-2013| 0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Required| |0,1|C,0.3601162952,0.975317756,-0.1791024081|H,-0.3812724512,1.564186 6476,0.3282567556|H,0.3717090033,-0.0648898425,0.0833135426|C,1.505974 8536,1.5734438665,-0.6649881345|C,2.4734206334,0.8595313255,-1.3444743 064|H,1.5279450903,2.6471362662,-0.7317795014|H,3.3438110649,1.3603470 828,-1.7258274738|H,2.601894418,-0.1869107482,-1.1457544603|C,1.404972 3428,0.5163507258,-3.2488861929|H,2.146400908,-0.0731050667,-3.7554750 925|H,1.393372741,1.5562657804,-3.5124785592|C,0.2587260104,-0.0814225 827,-2.7629860158|C,-0.7087851604,0.6328739334,-2.0844482783|H,0.23675 02755,-1.1550649551,-2.695311331|H,-1.5792340395,0.1325023021,-1.70267 19103|H,-0.8366280953,1.679383589,-2.2831294838||Version=EM64W-G09RevD .01|State=1-A|HF=-231.6147087|RMSD=3.206e-009|RMSF=3.410e-003|Dipole=- 0.0000569,-0.0000117,0.0000863|Quadrupole=0.7764042,1.7905554,-2.56695 96,-0.4579334,-2.729235,-0.7798767|PG=C01 [X(C6H10)]||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 17:44:21 2013.