Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/Gau-11678.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/Chair and Boat TS/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 11702. 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: EM64M-G09RevD.01 24-Apr-2013 27-Nov-2013 ****************************************** %chk=lx-chair-ts-hf31g.chk -------------------------------------------- # opt rhf/3-21g scrf=check geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; --- opt --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.06486 -1.02588 -0.45483 C -1.51888 -0.07902 0.27781 H -1.61483 -0.1117 1.35039 H -2.61087 -1.83831 -0.0145 H -1.98577 -1.03083 -1.52686 C -0.7323 1.08859 -0.26231 H -1.20963 2.01599 0.04289 H -0.72752 1.06511 -1.34693 C 0.72886 1.09089 0.26233 C 1.51913 -0.07421 -0.27781 H 1.61517 -0.10657 -1.35039 H 1.20325 2.0198 -0.04284 H 0.72416 1.06737 1.34695 C 2.06809 -1.01937 0.45481 H 2.61667 -1.83005 0.01446 H 1.98902 -1.02458 1.52684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 estimate D2E/DX2 ! ! R2 R(1,4) 1.0733 estimate D2E/DX2 ! ! R3 R(1,5) 1.075 estimate D2E/DX2 ! ! R4 R(2,3) 1.0774 estimate D2E/DX2 ! ! R5 R(2,6) 1.5079 estimate D2E/DX2 ! ! R6 R(6,7) 1.0868 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,9) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.5079 estimate D2E/DX2 ! ! R10 R(9,12) 1.0868 estimate D2E/DX2 ! ! R11 R(9,13) 1.0849 estimate D2E/DX2 ! ! R12 R(10,11) 1.0774 estimate D2E/DX2 ! ! R13 R(10,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.0733 estimate D2E/DX2 ! ! R15 R(14,16) 1.075 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.8253 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.8742 estimate D2E/DX2 ! ! A3 A(4,1,5) 116.3001 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7052 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.0449 estimate D2E/DX2 ! ! A6 A(3,2,6) 115.2484 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.3343 estimate D2E/DX2 ! ! A8 A(2,6,8) 110.0987 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.781 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5275 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.4945 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4957 estimate D2E/DX2 ! ! A13 A(6,9,10) 111.781 estimate D2E/DX2 ! ! A14 A(6,9,12) 108.4945 estimate D2E/DX2 ! ! A15 A(6,9,13) 109.4957 estimate D2E/DX2 ! ! A16 A(10,9,12) 109.3343 estimate D2E/DX2 ! ! A17 A(10,9,13) 110.0987 estimate D2E/DX2 ! ! A18 A(12,9,13) 107.5276 estimate D2E/DX2 ! ! A19 A(9,10,11) 115.2485 estimate D2E/DX2 ! ! A20 A(9,10,14) 125.0448 estimate D2E/DX2 ! ! A21 A(11,10,14) 119.7052 estimate D2E/DX2 ! ! A22 A(10,14,15) 121.8253 estimate D2E/DX2 ! ! A23 A(10,14,16) 121.8742 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3001 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.1322 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.664 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.6331 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.1012 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 121.0171 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 3.0963 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -118.836 estimate D2E/DX2 ! ! D8 D(3,2,6,7) -59.4324 estimate D2E/DX2 ! ! D9 D(3,2,6,8) -177.3532 estimate D2E/DX2 ! ! D10 D(3,2,6,9) 60.7145 estimate D2E/DX2 ! ! D11 D(2,6,9,10) 67.1901 estimate D2E/DX2 ! ! D12 D(2,6,9,12) -172.1724 estimate D2E/DX2 ! ! D13 D(2,6,9,13) -55.0882 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -172.1724 estimate D2E/DX2 ! ! D15 D(7,6,9,12) -51.5348 estimate D2E/DX2 ! ! D16 D(7,6,9,13) 65.5494 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -55.0882 estimate D2E/DX2 ! ! D18 D(8,6,9,12) 65.5493 estimate D2E/DX2 ! ! D19 D(8,6,9,13) -177.3664 estimate D2E/DX2 ! ! D20 D(6,9,10,11) 60.7144 estimate D2E/DX2 ! ! D21 D(6,9,10,14) -118.8359 estimate D2E/DX2 ! ! D22 D(12,9,10,11) -59.4325 estimate D2E/DX2 ! ! D23 D(12,9,10,14) 121.0172 estimate D2E/DX2 ! ! D24 D(13,9,10,11) -177.3533 estimate D2E/DX2 ! ! D25 D(13,9,10,14) 3.0963 estimate D2E/DX2 ! ! D26 D(9,10,14,15) 179.664 estimate D2E/DX2 ! ! D27 D(9,10,14,16) -0.1012 estimate D2E/DX2 ! ! D28 D(11,10,14,15) 0.1322 estimate D2E/DX2 ! ! D29 D(11,10,14,16) -179.633 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.064859 -1.025885 -0.454831 2 6 0 -1.518882 -0.079019 0.277805 3 1 0 -1.614825 -0.111701 1.350387 4 1 0 -2.610871 -1.838305 -0.014502 5 1 0 -1.985771 -1.030831 -1.526864 6 6 0 -0.732301 1.088589 -0.262305 7 1 0 -1.209625 2.015985 0.042887 8 1 0 -0.727524 1.065107 -1.346928 9 6 0 0.728858 1.090892 0.262329 10 6 0 1.519125 -0.074213 -0.277807 11 1 0 1.615170 -0.106569 -1.350389 12 1 0 1.203249 2.019798 -0.042843 13 1 0 0.724155 1.067371 1.346951 14 6 0 2.068091 -1.019365 0.454809 15 1 0 2.616667 -1.830046 0.014462 16 1 0 1.989019 -1.024584 1.526842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315827 0.000000 3 H 2.072939 1.077360 0.000000 4 H 1.073334 2.091165 2.415821 0.000000 5 H 1.074958 2.093027 3.043185 1.824830 0.000000 6 C 2.506746 1.507892 2.195523 3.486709 2.768075 7 H 3.198769 2.130697 2.529978 4.101504 3.514201 8 H 2.637527 2.138932 3.073709 3.708390 2.451228 9 C 3.577697 2.534022 2.850079 4.450912 3.882284 10 C 3.712406 3.088400 3.531864 4.498691 3.841817 11 H 3.897407 3.531863 4.210355 4.758458 3.721852 12 H 4.486251 3.452223 3.798147 5.425244 4.656018 13 H 3.925142 2.736512 2.619361 4.628056 4.472691 14 C 4.231875 3.712406 3.897407 4.773217 4.512312 15 H 4.773217 4.498690 4.758459 5.227625 4.919031 16 H 4.512312 3.841817 3.721852 4.919032 5.012396 6 7 8 9 10 6 C 0.000000 7 H 1.086758 0.000000 8 H 1.084888 1.751621 0.000000 9 C 1.552492 2.159090 2.170581 0.000000 10 C 2.534022 3.452224 2.736513 1.507892 0.000000 11 H 2.850079 3.798147 2.619361 2.195523 1.077360 12 H 2.159090 2.414400 2.517927 1.086758 2.130697 13 H 2.170580 2.517927 3.060124 1.084887 2.138932 14 C 3.577697 4.486251 3.925142 2.506747 1.315828 15 H 4.450912 5.425244 4.628057 3.486709 2.091165 16 H 3.882284 4.656018 4.472691 2.768075 2.093027 11 12 13 14 15 11 H 0.000000 12 H 2.529979 0.000000 13 H 3.073709 1.751621 0.000000 14 C 2.072938 3.198769 2.637527 0.000000 15 H 2.415820 4.101504 3.708390 1.073333 0.000000 16 H 3.043185 3.514201 2.451228 1.074958 1.824830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072654 -2.114690 -1.025066 2 6 0 0.646357 -1.402418 -0.079056 3 1 0 1.709175 -1.229022 -0.111574 4 1 0 0.635120 -2.535476 -1.836617 5 1 0 -0.985431 -2.304334 -1.030149 6 6 0 -0.072654 -0.772839 1.087302 7 1 0 0.341149 -1.157993 2.015455 8 1 0 -1.124471 -1.037620 1.063801 9 6 0 0.072654 0.772839 1.087302 10 6 0 -0.646357 1.402418 -0.079056 11 1 0 -1.709175 1.229022 -0.111574 12 1 0 -0.341149 1.157993 2.015455 13 1 0 1.124471 1.037620 1.063801 14 6 0 -0.072654 2.114690 -1.025066 15 1 0 -0.635120 2.535476 -1.836617 16 1 0 0.985431 2.304334 -1.030149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5327155 2.2748042 1.8233784 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2353857606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578858 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185862 0.548312 -0.040426 0.396277 0.399826 -0.078620 2 C 0.548312 5.267896 0.398271 -0.051179 -0.054759 0.268844 3 H -0.040426 0.398271 0.462423 -0.002170 0.002328 -0.041344 4 H 0.396277 -0.051179 -0.002170 0.467699 -0.021811 0.002621 5 H 0.399826 -0.054759 0.002328 -0.021811 0.471516 -0.002003 6 C -0.078620 0.268844 -0.041344 0.002621 -0.002003 5.459646 7 H 0.000915 -0.048455 -0.000441 -0.000063 0.000067 0.387636 8 H 0.001887 -0.049950 0.002264 0.000054 0.002350 0.391173 9 C 0.000742 -0.091708 -0.000211 -0.000071 -0.000006 0.246645 10 C 0.000818 0.001075 0.000144 0.000007 0.000060 -0.091708 11 H 0.000025 0.000144 0.000013 0.000000 0.000032 -0.000211 12 H -0.000048 0.003914 -0.000032 0.000001 0.000000 -0.044728 13 H 0.000118 -0.001501 0.001932 0.000000 0.000006 -0.041275 14 C -0.000011 0.000818 0.000025 0.000009 0.000002 0.000742 15 H 0.000009 0.000007 0.000000 0.000000 0.000000 -0.000071 16 H 0.000002 0.000060 0.000032 0.000000 0.000000 -0.000006 7 8 9 10 11 12 1 C 0.000915 0.001887 0.000742 0.000818 0.000025 -0.000048 2 C -0.048455 -0.049950 -0.091708 0.001075 0.000144 0.003914 3 H -0.000441 0.002264 -0.000211 0.000144 0.000013 -0.000032 4 H -0.000063 0.000054 -0.000071 0.000007 0.000000 0.000001 5 H 0.000067 0.002350 -0.000006 0.000060 0.000032 0.000000 6 C 0.387636 0.391173 0.246645 -0.091708 -0.000211 -0.044728 7 H 0.504488 -0.023300 -0.044728 0.003914 -0.000032 -0.001539 8 H -0.023300 0.500306 -0.041275 -0.001501 0.001932 -0.000989 9 C -0.044728 -0.041275 5.459646 0.268844 -0.041344 0.387636 10 C 0.003914 -0.001501 0.268844 5.267896 0.398271 -0.048455 11 H -0.000032 0.001932 -0.041344 0.398271 0.462423 -0.000441 12 H -0.001539 -0.000989 0.387636 -0.048455 -0.000441 0.504488 13 H -0.000989 0.002894 0.391173 -0.049950 0.002264 -0.023300 14 C -0.000048 0.000118 -0.078620 0.548312 -0.040426 0.000915 15 H 0.000001 0.000000 0.002621 -0.051179 -0.002170 -0.000063 16 H 0.000000 0.000006 -0.002003 -0.054759 0.002328 0.000067 13 14 15 16 1 C 0.000118 -0.000011 0.000009 0.000002 2 C -0.001501 0.000818 0.000007 0.000060 3 H 0.001932 0.000025 0.000000 0.000032 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041275 0.000742 -0.000071 -0.000006 7 H -0.000989 -0.000048 0.000001 0.000000 8 H 0.002894 0.000118 0.000000 0.000006 9 C 0.391173 -0.078620 0.002621 -0.002003 10 C -0.049950 0.548312 -0.051179 -0.054759 11 H 0.002264 -0.040426 -0.002170 0.002328 12 H -0.023300 0.000915 -0.000063 0.000067 13 H 0.500306 0.001887 0.000054 0.002350 14 C 0.001887 5.185862 0.396277 0.399826 15 H 0.000054 0.396277 0.467699 -0.021811 16 H 0.002350 0.399826 -0.021811 0.471516 Mulliken charges: 1 1 C -0.415689 2 C -0.191789 3 H 0.217192 4 H 0.208625 5 H 0.202393 6 C -0.457340 7 H 0.222575 8 H 0.214033 9 C -0.457340 10 C -0.191789 11 H 0.217192 12 H 0.222575 13 H 0.214033 14 C -0.415689 15 H 0.208625 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004671 2 C 0.025402 6 C -0.020731 9 C -0.020731 10 C 0.025402 14 C -0.004671 Electronic spatial extent (au): = 723.7024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3849 YY= -41.8838 ZZ= -38.1960 XY= 0.8379 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4367 YY= -3.0622 ZZ= 0.6255 XY= 0.8379 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8840 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0304 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6274 XYZ= 0.7459 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -103.2180 YYYY= -676.1614 ZZZZ= -258.7996 XXXY= 35.3416 XXXZ= 0.0000 YYYX= 45.8252 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.0709 XXZZ= -61.7116 YYZZ= -133.0376 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4269 N-N= 2.192353857606D+02 E-N=-9.767320551463D+02 KE= 2.312753268476D+02 Symmetry A KE= 1.166859195268D+02 Symmetry B KE= 1.145894073208D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028108 0.000378406 -0.000026850 2 6 -0.000154291 -0.000370661 -0.000099014 3 1 0.000028427 -0.000063955 -0.000328862 4 1 -0.000012416 0.000007812 -0.000029132 5 1 -0.000039696 0.000076095 0.000339697 6 6 -0.000016855 0.000000023 0.000030892 7 1 0.000015107 -0.000029766 0.000000480 8 1 -0.000009091 0.000001704 0.000040271 9 6 0.000016855 0.000000077 -0.000030892 10 6 0.000155461 -0.000370174 0.000099005 11 1 -0.000028225 -0.000064051 0.000328861 12 1 -0.000015013 -0.000029814 -0.000000481 13 1 0.000009085 0.000001734 -0.000040271 14 6 0.000026912 0.000378493 0.000026858 15 1 0.000012391 0.000007850 0.000029132 16 1 0.000039455 0.000076228 -0.000339695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378493 RMS 0.000152293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772389 RMS 0.000213806 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.22914925D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02650379 RMS(Int)= 0.00022589 Iteration 2 RMS(Cart)= 0.00033080 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 9.19D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R2 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R3 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R4 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R5 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R10 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R11 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R12 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R13 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R14 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R15 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 A1 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A2 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A3 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A4 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A5 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A6 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A12 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A13 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A14 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A15 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A16 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A17 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A18 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A19 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A20 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A21 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A22 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A23 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D2 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D3 -3.13519 -0.00010 0.00000 -0.00469 -0.00468 -3.13987 D4 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D5 2.11215 -0.00022 0.00000 -0.02266 -0.02266 2.08948 D6 0.05404 -0.00006 0.00000 -0.02081 -0.02081 0.03323 D7 -2.07408 -0.00027 0.00000 -0.02387 -0.02387 -2.09795 D8 -1.03729 -0.00011 0.00000 -0.01636 -0.01636 -1.05366 D9 -3.09540 0.00005 0.00000 -0.01451 -0.01451 -3.10991 D10 1.05967 -0.00016 0.00000 -0.01757 -0.01757 1.04210 D11 1.17269 -0.00001 0.00000 -0.01509 -0.01509 1.15760 D12 -3.00497 0.00003 0.00000 -0.01553 -0.01553 -3.02051 D13 -0.96147 -0.00009 0.00000 -0.01730 -0.01730 -0.97877 D14 -3.00497 0.00003 0.00000 -0.01553 -0.01553 -3.02051 D15 -0.89945 0.00006 0.00000 -0.01597 -0.01598 -0.91543 D16 1.14405 -0.00006 0.00000 -0.01774 -0.01774 1.12631 D17 -0.96147 -0.00009 0.00000 -0.01730 -0.01730 -0.97877 D18 1.14405 -0.00006 0.00000 -0.01774 -0.01774 1.12631 D19 -3.09563 -0.00018 0.00000 -0.01951 -0.01951 -3.11514 D20 1.05967 -0.00016 0.00000 -0.01757 -0.01757 1.04210 D21 -2.07408 -0.00027 0.00000 -0.02387 -0.02387 -2.09795 D22 -1.03729 -0.00011 0.00000 -0.01636 -0.01636 -1.05366 D23 2.11215 -0.00022 0.00000 -0.02266 -0.02266 2.08948 D24 -3.09540 0.00005 0.00000 -0.01451 -0.01451 -3.10991 D25 0.05404 -0.00006 0.00000 -0.02081 -0.02081 0.03323 D26 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D27 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D28 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D29 -3.13519 -0.00010 0.00000 -0.00469 -0.00468 -3.13987 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082619 0.001800 NO RMS Displacement 0.026441 0.001200 NO Predicted change in Energy=-2.634239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088795 -1.015448 -0.468370 2 6 0 -1.519761 -0.089206 0.272351 3 1 0 -1.599776 -0.140361 1.345038 4 1 0 -2.636245 -1.830409 -0.034612 5 1 0 -2.029491 -0.999077 -1.541071 6 6 0 -0.733502 1.082445 -0.259570 7 1 0 -1.209905 2.006927 0.055569 8 1 0 -0.733631 1.068934 -1.344313 9 6 0 0.730078 1.084752 0.259594 10 6 0 1.520036 -0.084398 -0.272353 11 1 0 1.600212 -0.135276 -1.345041 12 1 0 1.203557 2.010741 -0.055526 13 1 0 0.730250 1.071217 1.344337 14 6 0 2.091994 -1.008852 0.468348 15 1 0 2.642017 -1.822070 0.034572 16 1 0 2.032639 -0.992693 1.541049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315443 0.000000 3 H 2.072044 1.076882 0.000000 4 H 1.073317 2.091064 2.415360 0.000000 5 H 1.074463 2.091934 3.041656 1.824467 0.000000 6 C 2.506306 1.507949 2.195553 3.486511 2.766689 7 H 3.190879 2.129972 2.534871 4.094841 3.501006 8 H 2.635981 2.138432 3.073306 3.706946 2.448395 9 C 3.589821 2.537739 2.847334 4.462830 3.898712 10 C 3.732150 3.088219 3.514586 4.514394 3.878844 11 H 3.892561 3.514586 4.180487 4.747449 3.736218 12 H 4.490863 3.454526 3.800986 5.431294 4.660306 13 H 3.948049 2.749234 2.626203 4.653410 4.497540 14 C 4.284447 3.732150 3.892561 4.825368 4.585248 15 H 4.825368 4.514394 4.747449 5.278722 4.998295 16 H 4.585248 3.878844 3.736218 4.998295 5.099059 6 7 8 9 10 6 C 0.000000 7 H 1.086710 0.000000 8 H 1.084827 1.751096 0.000000 9 C 1.552933 2.157676 2.171454 0.000000 10 C 2.537739 3.454526 2.749234 1.507949 0.000000 11 H 2.847334 3.800986 2.626203 2.195553 1.076882 12 H 2.157676 2.416021 2.510114 1.086710 2.129972 13 H 2.171454 2.510114 3.061338 1.084827 2.138432 14 C 3.589821 4.490863 3.948049 2.506306 1.315443 15 H 4.462830 5.431294 4.653410 3.486511 2.091064 16 H 3.898712 4.660306 4.497540 2.766689 2.091934 11 12 13 14 15 11 H 0.000000 12 H 2.534871 0.000000 13 H 3.073306 1.751096 0.000000 14 C 2.072044 3.190879 2.635981 0.000000 15 H 2.415360 4.094841 3.706946 1.073317 0.000000 16 H 3.041656 3.501006 2.448395 1.074463 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145420 -2.137282 -1.013318 2 6 0 0.500046 -1.460900 -0.087969 3 1 0 1.572453 -1.377138 -0.138986 4 1 0 0.366660 -2.613769 -1.827409 5 1 0 -1.214687 -2.241570 -0.997054 6 6 0 -0.145420 -0.762727 1.082432 7 1 0 0.238190 -1.184295 2.007669 8 1 0 -1.217555 -0.927635 1.068910 9 6 0 0.145420 0.762727 1.082432 10 6 0 -0.500046 1.460900 -0.087969 11 1 0 -1.572453 1.377138 -0.138986 12 1 0 -0.238190 1.184295 2.007669 13 1 0 1.217555 0.927635 1.068910 14 6 0 0.145420 2.137282 -1.013318 15 1 0 -0.366660 2.613769 -1.827409 16 1 0 1.214687 2.241570 -0.997054 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5983379 2.2416944 1.8083360 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0089588521 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998744 0.000000 0.000000 0.050108 Ang= 5.74 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691618502 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224713 0.000046795 -0.000103742 2 6 0.000057735 0.000115145 0.000127469 3 1 0.000209044 -0.000138609 0.000027462 4 1 -0.000017800 0.000027913 -0.000005508 5 1 0.000064739 -0.000068155 -0.000060659 6 6 0.000301597 -0.000001657 0.000120497 7 1 -0.000057902 0.000066617 -0.000017007 8 1 0.000114882 -0.000047342 -0.000024280 9 6 -0.000301590 -0.000002607 -0.000120498 10 6 -0.000058099 0.000114965 -0.000127467 11 1 -0.000208605 -0.000139268 -0.000027465 12 1 0.000057692 0.000066799 0.000017009 13 1 -0.000114732 -0.000047706 0.000024279 14 6 0.000224564 0.000047503 0.000103744 15 1 0.000017711 0.000027969 0.000005509 16 1 -0.000064524 -0.000068361 0.000060657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301597 RMS 0.000112396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443304 RMS 0.000085273 Search for a local minimum. Step number 2 out of a maximum of 78 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 1 2 DE= -3.96D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5683D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29578 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38608 Eigenvalues --- 0.62983 0.65779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.81868386D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04765 -1.04765 Iteration 1 RMS(Cart)= 0.05561802 RMS(Int)= 0.00120798 Iteration 2 RMS(Cart)= 0.00165715 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 9.54D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R2 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R3 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R4 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R5 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R6 2.05359 0.00008 -0.00009 0.00046 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R10 2.05359 0.00008 -0.00009 0.00046 0.00037 2.05395 R11 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R12 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R13 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R14 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R15 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 A1 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A2 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A3 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A4 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A5 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A6 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A7 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A8 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A9 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95839 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88856 A12 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A13 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95839 A14 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88856 A15 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A16 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A17 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A18 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A19 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A20 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A21 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A22 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A23 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 D1 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00021 D2 3.13945 0.00002 0.00390 -0.00010 0.00379 -3.13994 D3 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D4 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D5 2.08948 -0.00008 -0.02374 -0.02647 -0.05022 2.03927 D6 0.03323 -0.00011 -0.02180 -0.02773 -0.04953 -0.01630 D7 -2.09795 -0.00009 -0.02501 -0.02613 -0.05113 -2.14908 D8 -1.05366 -0.00009 -0.01714 -0.02974 -0.04688 -1.10054 D9 -3.10991 -0.00013 -0.01520 -0.03099 -0.04619 3.12708 D10 1.04210 -0.00011 -0.01840 -0.02940 -0.04780 0.99430 D11 1.15760 -0.00006 -0.01581 -0.02525 -0.04105 1.11655 D12 -3.02051 -0.00003 -0.01627 -0.02412 -0.04039 -3.06090 D13 -0.97877 -0.00004 -0.01812 -0.02389 -0.04202 -1.02079 D14 -3.02051 -0.00003 -0.01627 -0.02412 -0.04039 -3.06090 D15 -0.91543 0.00000 -0.01674 -0.02299 -0.03973 -0.95515 D16 1.12631 -0.00001 -0.01859 -0.02276 -0.04135 1.08495 D17 -0.97877 -0.00004 -0.01812 -0.02389 -0.04202 -1.02079 D18 1.12631 -0.00001 -0.01859 -0.02276 -0.04135 1.08495 D19 -3.11514 -0.00002 -0.02044 -0.02254 -0.04298 3.12506 D20 1.04210 -0.00011 -0.01840 -0.02940 -0.04780 0.99430 D21 -2.09795 -0.00009 -0.02501 -0.02613 -0.05113 -2.14908 D22 -1.05366 -0.00009 -0.01714 -0.02974 -0.04688 -1.10054 D23 2.08948 -0.00008 -0.02374 -0.02647 -0.05022 2.03927 D24 -3.10991 -0.00013 -0.01520 -0.03099 -0.04619 3.12708 D25 0.03323 -0.00011 -0.02180 -0.02773 -0.04953 -0.01630 D26 3.13945 0.00002 0.00390 -0.00010 0.00379 -3.13994 D27 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D28 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00021 D29 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159078 0.001800 NO RMS Displacement 0.055344 0.001200 NO Predicted change in Energy=-3.708805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128855 -0.993330 -0.497688 2 6 0 -1.513275 -0.111163 0.259348 3 1 0 -1.548064 -0.210841 1.330676 4 1 0 -2.671097 -1.819310 -0.078618 5 1 0 -2.113672 -0.928784 -1.569855 6 6 0 -0.734926 1.074132 -0.253404 7 1 0 -1.212364 1.990340 0.084203 8 1 0 -0.743817 1.082579 -1.338185 9 6 0 0.731528 1.076443 0.253427 10 6 0 1.513619 -0.106375 -0.259350 11 1 0 1.548723 -0.205919 -1.330680 12 1 0 1.206069 1.994163 -0.084159 13 1 0 0.740393 1.084895 1.338209 14 6 0 2.131984 -0.986609 0.497666 15 1 0 2.676833 -1.810862 0.078579 16 1 0 2.116597 -0.922134 1.569835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315394 0.000000 3 H 2.071840 1.076517 0.000000 4 H 1.073260 2.091062 2.415467 0.000000 5 H 1.074216 2.091642 3.041124 1.824156 0.000000 6 C 2.505417 1.507868 2.195827 3.485873 2.765078 7 H 3.175035 2.130150 2.551782 4.082628 3.474126 8 H 2.633280 2.137568 3.072876 3.704305 2.444535 9 C 3.609699 2.539603 2.830920 4.480345 3.929435 10 C 3.756477 3.071019 3.451522 4.525335 3.943478 11 H 3.852074 3.451522 4.083251 4.688024 3.740705 12 H 4.496426 3.456187 3.801191 5.438292 4.666004 13 H 3.990253 2.770111 2.629834 4.698943 4.545044 14 C 4.375560 3.756477 3.852074 4.908674 4.722667 15 H 4.908674 4.525335 4.688024 5.350246 5.142405 16 H 4.722667 3.943478 3.740705 5.142405 5.268099 6 7 8 9 10 6 C 0.000000 7 H 1.086906 0.000000 8 H 1.084850 1.751215 0.000000 9 C 1.551570 2.154660 2.170233 0.000000 10 C 2.539603 3.456187 2.770111 1.507868 0.000000 11 H 2.830920 3.801191 2.629834 2.195827 1.076517 12 H 2.154660 2.424289 2.491108 1.086906 2.130150 13 H 2.170233 2.491108 3.060387 1.084850 2.137568 14 C 3.609699 4.496426 3.990253 2.505417 1.315394 15 H 4.480345 5.438292 4.698943 3.485873 2.091062 16 H 3.929435 4.666004 4.545044 2.765078 2.091642 11 12 13 14 15 11 H 0.000000 12 H 2.551782 0.000000 13 H 3.072876 1.751215 0.000000 14 C 2.071840 3.175035 2.633280 0.000000 15 H 2.415467 4.082628 3.704305 1.073260 0.000000 16 H 3.041124 3.474126 2.444535 1.074216 1.824156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123359 -2.184300 -0.989378 2 6 0 0.516107 -1.446175 -0.108176 3 1 0 1.577449 -1.296105 -0.207787 4 1 0 0.383063 -2.647555 -1.814495 5 1 0 -1.182141 -2.353882 -0.924867 6 6 0 -0.123359 -0.765914 1.075882 7 1 0 0.291164 -1.176655 1.992848 8 1 0 -1.190405 -0.961471 1.084331 9 6 0 0.123359 0.765914 1.075882 10 6 0 -0.516107 1.446175 -0.108176 11 1 0 -1.577449 1.296105 -0.207787 12 1 0 -0.291164 1.176655 1.992848 13 1 0 1.190405 0.961471 1.084331 14 6 0 0.123359 2.184300 -0.989378 15 1 0 -0.383063 2.647555 -1.814495 16 1 0 1.182141 2.353882 -0.924867 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224573 2.1935153 1.7868426 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7655221710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008242 Ang= -0.94 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691659002 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082131 -0.000240778 -0.000003634 2 6 0.000169255 0.000181627 0.000190940 3 1 0.000112607 -0.000087254 0.000238760 4 1 -0.000050416 0.000026950 0.000027525 5 1 -0.000015577 -0.000020961 -0.000289036 6 6 0.000288802 0.000158780 -0.000043778 7 1 -0.000168652 0.000020851 -0.000145421 8 1 0.000027191 -0.000038771 -0.000060165 9 6 -0.000289302 0.000157866 0.000043781 10 6 -0.000169828 0.000181095 -0.000190936 11 1 -0.000112330 -0.000087604 -0.000238761 12 1 0.000168586 0.000021381 0.000145421 13 1 -0.000027068 -0.000038858 0.000060164 14 6 0.000082892 -0.000240517 0.000003629 15 1 0.000050331 0.000027110 -0.000027525 16 1 0.000015643 -0.000020918 0.000289035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289302 RMS 0.000143585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546496 RMS 0.000156916 Search for a local minimum. Step number 3 out of a maximum of 78 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 1 2 3 DE= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2848D-01 Trust test= 1.09D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03341 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29948 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40099 Eigenvalues --- 0.62983 0.67094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00036129D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14494 -0.37621 0.23127 Iteration 1 RMS(Cart)= 0.00839409 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 6.24D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R2 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R3 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R4 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R5 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R10 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R11 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R12 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R13 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R14 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R15 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 A1 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A2 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A3 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A4 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A5 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A6 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A8 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A9 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A12 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A13 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A14 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A15 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A16 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A17 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A18 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A19 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A20 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A21 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A22 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A23 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A24 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00163 D2 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D3 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D4 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D5 2.03927 -0.00004 -0.00204 -0.01075 -0.01279 2.02648 D6 -0.01630 -0.00005 -0.00237 -0.00987 -0.01224 -0.02854 D7 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D8 -1.10054 -0.00008 -0.00301 -0.00975 -0.01276 -1.11330 D9 3.12708 -0.00009 -0.00334 -0.00887 -0.01221 3.11487 D10 0.99430 0.00001 -0.00287 -0.00883 -0.01169 0.98261 D11 1.11655 0.00001 -0.00246 0.00796 0.00550 1.12205 D12 -3.06090 -0.00003 -0.00226 0.00782 0.00556 -3.05534 D13 -1.02079 0.00007 -0.00209 0.00834 0.00625 -1.01454 D14 -3.06090 -0.00003 -0.00226 0.00782 0.00556 -3.05534 D15 -0.95515 -0.00007 -0.00206 0.00768 0.00561 -0.94954 D16 1.08495 0.00003 -0.00189 0.00819 0.00630 1.09126 D17 -1.02079 0.00007 -0.00209 0.00834 0.00625 -1.01454 D18 1.08495 0.00003 -0.00189 0.00819 0.00630 1.09126 D19 3.12506 0.00013 -0.00172 0.00871 0.00699 3.13206 D20 0.99430 0.00001 -0.00287 -0.00883 -0.01169 0.98261 D21 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D22 -1.10054 -0.00008 -0.00301 -0.00975 -0.01276 -1.11330 D23 2.03927 -0.00004 -0.00204 -0.01075 -0.01279 2.02648 D24 3.12708 -0.00009 -0.00334 -0.00887 -0.01221 3.11487 D25 -0.01630 -0.00005 -0.00237 -0.00987 -0.01224 -0.02854 D26 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D27 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D28 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00163 D29 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027258 0.001800 NO RMS Displacement 0.008400 0.001200 NO Predicted change in Energy=-4.928519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136824 -0.989988 -0.498948 2 6 0 -1.513525 -0.112297 0.257344 3 1 0 -1.542520 -0.215194 1.328762 4 1 0 -2.681035 -1.814247 -0.078994 5 1 0 -2.128096 -0.922197 -1.571269 6 6 0 -0.733703 1.071853 -0.256415 7 1 0 -1.213270 1.988927 0.075967 8 1 0 -0.738489 1.076732 -1.341320 9 6 0 0.730313 1.074160 0.256438 10 6 0 1.513873 -0.107509 -0.257347 11 1 0 1.543193 -0.210289 -1.328766 12 1 0 1.206979 1.992753 -0.075923 13 1 0 0.735084 1.079031 1.341344 14 6 0 2.139942 -0.983242 0.498927 15 1 0 2.686755 -1.805767 0.078955 16 1 0 2.131000 -0.915502 1.571249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315606 0.000000 3 H 2.072203 1.076737 0.000000 4 H 1.073280 2.091132 2.415567 0.000000 5 H 1.074497 2.092238 3.041863 1.824384 0.000000 6 C 2.505745 1.508073 2.196237 3.486137 2.765757 7 H 3.171343 2.130304 2.556570 4.079520 3.467699 8 H 2.633678 2.137802 3.073251 3.704687 2.445322 9 C 3.612726 2.538206 2.824549 4.482488 3.936554 10 C 3.763606 3.070842 3.445123 4.532330 3.956520 11 H 3.852149 3.445123 4.072358 4.688146 3.747530 12 H 4.500746 3.455929 3.795776 5.441499 4.675010 13 H 3.989407 2.765965 2.619667 4.696625 4.548189 14 C 4.391642 3.763606 3.852149 4.926092 4.744005 15 H 4.926092 4.532330 4.688146 5.370120 5.165920 16 H 4.744005 3.956520 3.747530 5.165920 5.292954 6 7 8 9 10 6 C 0.000000 7 H 1.086962 0.000000 8 H 1.084927 1.751062 0.000000 9 C 1.551246 2.155662 2.170303 0.000000 10 C 2.538206 3.455929 2.765965 1.508073 0.000000 11 H 2.824549 3.795776 2.619667 2.196237 1.076737 12 H 2.155662 2.425013 2.495029 1.086962 2.130304 13 H 2.170303 2.495029 3.060737 1.084927 2.137802 14 C 3.612726 4.500746 3.989407 2.505745 1.315606 15 H 4.482488 5.441499 4.696625 3.486137 2.091132 16 H 3.936554 4.675010 4.548189 2.765757 2.092238 11 12 13 14 15 11 H 0.000000 12 H 2.556570 0.000000 13 H 3.073251 1.751062 0.000000 14 C 2.072203 3.171343 2.633678 0.000000 15 H 2.415567 4.079520 3.704687 1.073280 0.000000 16 H 3.041863 3.467699 2.445322 1.074497 1.824384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128308 -2.192069 -0.986010 2 6 0 0.510824 -1.447956 -0.109297 3 1 0 1.571615 -1.294624 -0.212135 4 1 0 0.378246 -2.658285 -1.809403 5 1 0 -1.186535 -2.365582 -0.918244 6 6 0 -0.128308 -0.764937 1.073614 7 1 0 0.280476 -1.179621 1.991449 8 1 0 -1.196623 -0.954003 1.078489 9 6 0 0.128308 0.764937 1.073614 10 6 0 -0.510824 1.447956 -0.109297 11 1 0 -1.571615 1.294624 -0.212135 12 1 0 -0.280476 1.179621 1.991449 13 1 0 1.196623 0.954003 1.078489 14 6 0 0.128308 2.192069 -0.986010 15 1 0 -0.378246 2.658285 -1.809403 16 1 0 1.186535 2.365582 -0.918244 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477781 2.1837424 1.7825007 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038480399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001316 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691665670 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118988 -0.000006179 0.000014433 2 6 0.000034109 -0.000024192 0.000008599 3 1 0.000071123 -0.000028402 0.000064654 4 1 0.000019733 -0.000013384 0.000007890 5 1 0.000048004 -0.000042331 -0.000073371 6 6 0.000180412 0.000140600 0.000090484 7 1 -0.000072799 -0.000001469 -0.000049161 8 1 0.000035600 -0.000024332 -0.000001959 9 6 -0.000180855 0.000140031 -0.000090481 10 6 -0.000034033 -0.000024299 -0.000008599 11 1 -0.000071033 -0.000028625 -0.000064654 12 1 0.000072803 -0.000001241 0.000049161 13 1 -0.000035523 -0.000024444 0.000001959 14 6 0.000119007 -0.000005803 -0.000014433 15 1 -0.000019690 -0.000013446 -0.000007890 16 1 -0.000047870 -0.000042484 0.000073370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180855 RMS 0.000066605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266683 RMS 0.000073098 Search for a local minimum. Step number 4 out of a maximum of 78 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 1 2 3 4 DE= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3932D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21301 0.21965 Eigenvalues --- 0.22000 0.22617 0.28737 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37787 Eigenvalues --- 0.62983 0.65034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.60816701D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13760 0.00456 -0.47953 0.33736 Iteration 1 RMS(Cart)= 0.00230018 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 2.25D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R2 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R3 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R4 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R5 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R10 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R11 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R12 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R13 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R14 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R15 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 A1 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A2 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A3 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A4 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A5 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A6 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A7 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A14 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A15 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A16 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A17 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A18 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A19 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A20 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A21 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A22 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A23 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D2 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D3 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D4 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D5 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D6 -0.02854 -0.00003 -0.00170 -0.00109 -0.00280 -0.03134 D7 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D8 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D9 3.11487 -0.00006 -0.00335 -0.00056 -0.00392 3.11095 D10 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D13 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D14 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D15 -0.94954 -0.00004 0.00051 -0.00079 -0.00028 -0.94982 D16 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D17 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D18 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D19 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13328 D20 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D21 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D22 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D23 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D24 3.11487 -0.00006 -0.00335 -0.00056 -0.00392 3.11095 D25 -0.02854 -0.00003 -0.00170 -0.00109 -0.00280 -0.03134 D26 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D27 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D28 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D29 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008521 0.001800 NO RMS Displacement 0.002301 0.001200 NO Predicted change in Energy=-1.346168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135428 -0.990006 -0.499133 2 6 0 -1.511656 -0.112378 0.256949 3 1 0 -1.538011 -0.216848 1.328371 4 1 0 -2.677504 -1.815560 -0.078934 5 1 0 -2.127961 -0.921766 -1.571532 6 6 0 -0.733444 1.073129 -0.256691 7 1 0 -1.214695 1.989653 0.074811 8 1 0 -0.737522 1.077382 -1.341607 9 6 0 0.730050 1.075435 0.256715 10 6 0 1.512004 -0.107595 -0.256951 11 1 0 1.538689 -0.211958 -1.328376 12 1 0 1.208402 1.993483 -0.074768 13 1 0 0.734115 1.079678 1.341630 14 6 0 2.138546 -0.983264 0.499112 15 1 0 2.683228 -1.807092 0.078894 16 1 0 2.130863 -0.915071 1.571512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315668 0.000000 3 H 2.072306 1.076826 0.000000 4 H 1.073291 2.091135 2.415540 0.000000 5 H 1.074594 2.092434 3.042103 1.824477 0.000000 6 C 2.506164 1.508266 2.196313 3.486472 2.766421 7 H 3.171046 2.130703 2.558240 4.079595 3.467111 8 H 2.634008 2.137801 3.073206 3.704995 2.445972 9 C 3.612246 2.536956 2.821798 4.481287 3.936943 10 C 3.760461 3.067024 3.439153 4.527782 3.954787 11 H 3.846055 3.439153 4.065023 4.680698 3.742629 12 H 4.501388 3.455923 3.794357 5.441424 4.676569 13 H 3.988267 2.764239 2.616048 4.694629 4.547941 14 C 4.389009 3.760461 3.846055 4.921503 4.742829 15 H 4.921503 4.527782 4.680698 5.363062 5.162872 16 H 4.742829 3.954787 3.742629 5.162872 5.293048 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 1.084932 1.751049 0.000000 9 C 1.550937 2.156598 2.169885 0.000000 10 C 2.536956 3.455923 2.764239 1.508266 0.000000 11 H 2.821798 3.794357 2.616048 2.196313 1.076826 12 H 2.156598 2.427712 2.496146 1.086974 2.130703 13 H 2.169885 2.496146 3.060307 1.084932 2.137801 14 C 3.612246 4.501388 3.988267 2.506164 1.315668 15 H 4.481287 5.441424 4.694629 3.486472 2.091135 16 H 3.936943 4.676569 4.547941 2.766421 2.092434 11 12 13 14 15 11 H 0.000000 12 H 2.558240 0.000000 13 H 3.073206 1.751049 0.000000 14 C 2.072306 3.171046 2.634008 0.000000 15 H 2.415540 4.079595 3.704995 1.073291 0.000000 16 H 3.042103 3.467111 2.445972 1.074594 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128569 -2.190735 -0.986285 2 6 0 0.510221 -1.446145 -0.109635 3 1 0 1.570558 -1.290136 -0.214051 4 1 0 0.377897 -2.654770 -1.810976 5 1 0 -1.186647 -2.365578 -0.918068 6 6 0 -0.128569 -0.764736 1.074635 7 1 0 0.279664 -1.181200 1.991922 8 1 0 -1.197001 -0.953184 1.078883 9 6 0 0.128569 0.764736 1.074635 10 6 0 -0.510221 1.446145 -0.109635 11 1 0 -1.570558 1.290136 -0.214051 12 1 0 -0.279664 1.181200 1.991922 13 1 0 1.197001 0.953184 1.078883 14 6 0 0.128569 2.190735 -0.986285 15 1 0 -0.377897 2.654770 -1.810976 16 1 0 1.186647 2.365578 -0.918068 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429704 2.1870268 1.7840760 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375897316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026265 -0.000001724 -0.000005429 2 6 -0.000021368 -0.000030474 0.000009457 3 1 0.000006381 0.000008958 0.000002269 4 1 -0.000004051 0.000010645 0.000000983 5 1 -0.000009110 0.000002179 0.000002241 6 6 0.000047359 0.000021709 -0.000011077 7 1 0.000014054 -0.000013062 0.000010005 8 1 0.000002209 0.000001867 -0.000010935 9 6 -0.000047427 0.000021559 0.000011077 10 6 0.000021464 -0.000030407 -0.000009458 11 1 -0.000006410 0.000008937 -0.000002268 12 1 -0.000014013 -0.000013106 -0.000010005 13 1 -0.000002215 0.000001859 0.000010935 14 6 -0.000026260 -0.000001807 0.000005429 15 1 0.000004018 0.000010658 -0.000000982 16 1 0.000009103 0.000002208 -0.000002241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047427 RMS 0.000015785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057436 RMS 0.000010077 Search for a local minimum. Step number 5 out of a maximum of 78 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 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5076D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19917 0.21963 Eigenvalues --- 0.22000 0.22428 0.27940 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37552 Eigenvalues --- 0.62983 0.65040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67853883D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88874 0.14251 -0.00098 -0.07223 0.04196 Iteration 1 RMS(Cart)= 0.00082274 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.77D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R2 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R3 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R4 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R5 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R10 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R11 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R12 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R13 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R14 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R15 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 A1 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A2 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A3 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A4 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A5 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A6 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A12 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A13 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A14 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A15 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A16 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A17 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A18 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A19 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A20 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A21 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A22 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A23 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D2 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D3 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D4 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D5 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D6 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D7 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D8 -1.11723 0.00001 -0.00069 0.00013 -0.00057 -1.11779 D9 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 D10 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00057 1.11997 D12 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D13 -1.01468 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D14 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D15 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D16 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D17 -1.01468 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D18 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D19 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D20 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D21 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D22 -1.11723 0.00001 -0.00069 0.00013 -0.00057 -1.11779 D23 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D24 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 D25 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D26 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D27 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D28 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D29 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002399 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-3.550932D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135855 -0.989746 -0.499558 2 6 0 -1.511435 -0.112747 0.256704 3 1 0 -1.537094 -0.217858 1.328082 4 1 0 -2.677968 -1.815349 -0.079521 5 1 0 -2.129230 -0.920729 -1.571911 6 6 0 -0.733391 1.073017 -0.256668 7 1 0 -1.214663 1.989355 0.075262 8 1 0 -0.737547 1.077663 -1.341596 9 6 0 0.729997 1.075323 0.256691 10 6 0 1.511784 -0.107964 -0.256706 11 1 0 1.537775 -0.212971 -1.328086 12 1 0 1.208372 1.993185 -0.075218 13 1 0 0.734139 1.079958 1.341620 14 6 0 2.138973 -0.983003 0.499537 15 1 0 2.683692 -1.806880 0.079482 16 1 0 2.132129 -0.914031 1.571891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 2.072341 1.076828 0.000000 4 H 1.073284 2.091101 2.415557 0.000000 5 H 1.074592 2.092448 3.042139 1.824469 0.000000 6 C 2.506171 1.508290 2.196298 3.486462 2.766452 7 H 3.170814 2.130687 2.558380 4.079338 3.466728 8 H 2.634098 2.137882 3.073244 3.705076 2.446098 9 C 3.612414 2.536835 2.821329 4.481434 3.937409 10 C 3.760557 3.066508 3.437919 4.527757 3.955672 11 H 3.845179 3.437919 4.063259 4.679640 3.742633 12 H 4.501311 3.455788 3.794146 5.441378 4.676598 13 H 3.988794 2.764451 2.615914 4.695202 4.548659 14 C 4.390033 3.760557 3.845179 4.922502 4.744716 15 H 4.922502 4.527757 4.679640 5.364024 5.164937 16 H 4.744716 3.955672 3.742633 5.164937 5.295538 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 1.550822 2.156403 2.169842 0.000000 10 C 2.536835 3.455788 2.764451 1.508290 0.000000 11 H 2.821329 3.794146 2.615914 2.196298 1.076828 12 H 2.156403 2.427706 2.495695 1.086957 2.130687 13 H 2.169842 2.495695 3.060313 1.084947 2.137882 14 C 3.612414 4.501311 3.988794 2.506171 1.315660 15 H 4.481434 5.441378 4.695202 3.486462 2.091101 16 H 3.937409 4.676598 4.548659 2.766452 2.092448 11 12 13 14 15 11 H 0.000000 12 H 2.558380 0.000000 13 H 3.073244 1.751089 0.000000 14 C 2.072341 3.170814 2.634098 0.000000 15 H 2.415557 4.079338 3.705076 1.073284 0.000000 16 H 3.042139 3.466728 2.446098 1.074592 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128362 -2.191260 -0.985977 2 6 0 0.510307 -1.445840 -0.109956 3 1 0 1.570442 -1.288887 -0.215015 4 1 0 0.378068 -2.655231 -1.810717 5 1 0 -1.186207 -2.367191 -0.916982 6 6 0 -0.128362 -0.764712 1.074571 7 1 0 0.280402 -1.181023 1.991672 8 1 0 -1.196746 -0.953508 1.079211 9 6 0 0.128362 0.764712 1.074571 10 6 0 -0.510307 1.445840 -0.109956 11 1 0 -1.570442 1.288887 -0.215015 12 1 0 -0.280402 1.181023 1.991672 13 1 0 1.196746 0.953508 1.079211 14 6 0 0.128362 2.191260 -0.985977 15 1 0 -0.378068 2.655231 -1.810717 16 1 0 1.186207 2.367191 -0.916982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446583 2.1866099 1.7839107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382859018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "lx-chair-ts-hf31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000090 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005303 0.000006958 0.000000128 2 6 -0.000014601 -0.000007130 -0.000002989 3 1 0.000003525 0.000002601 -0.000001130 4 1 0.000002852 -0.000003105 -0.000000021 5 1 0.000002304 -0.000001713 0.000001495 6 6 0.000009255 0.000004958 0.000002040 7 1 -0.000004068 -0.000001324 0.000000555 8 1 -0.000001412 -0.000001257 0.000002362 9 6 -0.000009271 0.000004929 -0.000002040 10 6 0.000014624 -0.000007084 0.000002989 11 1 -0.000003533 0.000002590 0.000001130 12 1 0.000004072 -0.000001311 -0.000000555 13 1 0.000001416 -0.000001253 -0.000002362 14 6 0.000005281 0.000006975 -0.000000128 15 1 -0.000002842 -0.000003114 0.000000021 16 1 -0.000002298 -0.000001720 -0.000001495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014624 RMS 0.000004745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010265 RMS 0.000003233 Search for a local minimum. Step number 6 out of a maximum of 78 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 1 2 3 4 5 6 DE= -2.76D-08 DEPred=-3.55D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04985 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20602 0.21963 Eigenvalues --- 0.22000 0.22802 0.28648 0.31563 0.32100 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60781723D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84598 0.15554 -0.00229 0.00475 -0.00398 Iteration 1 RMS(Cart)= 0.00009062 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.70D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R10 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A2 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A3 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A4 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A5 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A6 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A14 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A15 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A16 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A17 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A18 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A19 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A20 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A21 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A22 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D2 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D3 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D4 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D5 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D6 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D7 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D8 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D9 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D15 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D16 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D17 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D20 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D21 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D22 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D23 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D24 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D25 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D26 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D27 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D28 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D29 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.407042D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.5083 -DE/DX = 0.0 ! ! R10 R(9,12) 1.087 -DE/DX = 0.0 ! ! R11 R(9,13) 1.0849 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0768 -DE/DX = 0.0 ! ! R13 R(10,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.8382 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.8623 -DE/DX = 0.0 ! ! A3 A(4,1,5) 116.2993 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7048 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.9751 -DE/DX = 0.0 ! ! A6 A(3,2,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.389 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.5498 -DE/DX = 0.0 ! ! A13 A(6,9,10) 112.0405 -DE/DX = 0.0 ! ! A14 A(6,9,12) 108.389 -DE/DX = 0.0 ! ! A15 A(6,9,13) 109.5498 -DE/DX = 0.0 ! ! A16 A(10,9,12) 109.2943 -DE/DX = 0.0 ! ! A17 A(10,9,13) 109.9836 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.4615 -DE/DX = 0.0 ! ! A19 A(9,10,11) 115.3201 -DE/DX = 0.0 ! ! A20 A(9,10,14) 124.9751 -DE/DX = 0.0 ! ! A21 A(11,10,14) 119.7048 -DE/DX = 0.0 ! ! A22 A(10,14,15) 121.8382 -DE/DX = 0.0 ! ! A23 A(10,14,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.1143 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.8392 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.7198 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.3267 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 115.9105 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -1.8382 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -123.9356 -DE/DX = 0.0 ! ! D8 D(3,2,6,7) -64.0448 -DE/DX = 0.0 ! ! D9 D(3,2,6,8) 178.2065 -DE/DX = 0.0 ! ! D10 D(3,2,6,9) 56.1091 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) 64.1694 -DE/DX = 0.0 ! ! D12 D(2,6,9,12) -175.1506 -DE/DX = 0.0 ! ! D13 D(2,6,9,13) -58.1754 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -175.1506 -DE/DX = 0.0 ! ! D15 D(7,6,9,12) -54.4705 -DE/DX = 0.0 ! ! D16 D(7,6,9,13) 62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -58.1754 -DE/DX = 0.0 ! ! D18 D(8,6,9,12) 62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,9,13) 179.4799 -DE/DX = 0.0 ! ! D20 D(6,9,10,11) 56.1091 -DE/DX = 0.0 ! ! D21 D(6,9,10,14) -123.9356 -DE/DX = 0.0 ! ! D22 D(12,9,10,11) -64.0448 -DE/DX = 0.0 ! ! D23 D(12,9,10,14) 115.9105 -DE/DX = 0.0 ! ! D24 D(13,9,10,11) 178.2065 -DE/DX = 0.0 ! ! D25 D(13,9,10,14) -1.8382 -DE/DX = 0.0 ! ! D26 D(9,10,14,15) -179.8392 -DE/DX = 0.0 ! ! D27 D(9,10,14,16) 0.3267 -DE/DX = 0.0 ! ! D28 D(11,10,14,15) 0.1143 -DE/DX = 0.0 ! ! D29 D(11,10,14,16) -179.7198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135855 -0.989746 -0.499558 2 6 0 -1.511435 -0.112747 0.256704 3 1 0 -1.537094 -0.217858 1.328082 4 1 0 -2.677968 -1.815349 -0.079521 5 1 0 -2.129230 -0.920729 -1.571911 6 6 0 -0.733391 1.073017 -0.256668 7 1 0 -1.214663 1.989355 0.075262 8 1 0 -0.737547 1.077663 -1.341596 9 6 0 0.729997 1.075323 0.256691 10 6 0 1.511784 -0.107964 -0.256706 11 1 0 1.537775 -0.212971 -1.328086 12 1 0 1.208372 1.993185 -0.075218 13 1 0 0.734139 1.079958 1.341620 14 6 0 2.138973 -0.983003 0.499537 15 1 0 2.683692 -1.806880 0.079482 16 1 0 2.132129 -0.914031 1.571891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 2.072341 1.076828 0.000000 4 H 1.073284 2.091101 2.415557 0.000000 5 H 1.074592 2.092448 3.042139 1.824469 0.000000 6 C 2.506171 1.508290 2.196298 3.486462 2.766452 7 H 3.170814 2.130687 2.558380 4.079338 3.466728 8 H 2.634098 2.137882 3.073244 3.705076 2.446098 9 C 3.612414 2.536835 2.821329 4.481434 3.937409 10 C 3.760557 3.066508 3.437919 4.527757 3.955672 11 H 3.845179 3.437919 4.063259 4.679640 3.742633 12 H 4.501311 3.455788 3.794146 5.441378 4.676598 13 H 3.988794 2.764451 2.615914 4.695202 4.548659 14 C 4.390033 3.760557 3.845179 4.922502 4.744716 15 H 4.922502 4.527757 4.679640 5.364024 5.164937 16 H 4.744716 3.955672 3.742633 5.164937 5.295538 6 7 8 9 10 6 C 0.000000 7 H 1.086957 0.000000 8 H 1.084947 1.751089 0.000000 9 C 1.550822 2.156403 2.169842 0.000000 10 C 2.536835 3.455788 2.764451 1.508290 0.000000 11 H 2.821329 3.794146 2.615914 2.196298 1.076828 12 H 2.156403 2.427706 2.495695 1.086957 2.130687 13 H 2.169842 2.495695 3.060313 1.084947 2.137882 14 C 3.612414 4.501311 3.988794 2.506171 1.315660 15 H 4.481434 5.441378 4.695202 3.486462 2.091101 16 H 3.937409 4.676598 4.548659 2.766452 2.092448 11 12 13 14 15 11 H 0.000000 12 H 2.558380 0.000000 13 H 3.073244 1.751089 0.000000 14 C 2.072341 3.170814 2.634098 0.000000 15 H 2.415557 4.079338 3.705076 1.073284 0.000000 16 H 3.042139 3.466728 2.446098 1.074592 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128362 -2.191260 -0.985977 2 6 0 0.510307 -1.445840 -0.109956 3 1 0 1.570442 -1.288887 -0.215015 4 1 0 0.378068 -2.655231 -1.810717 5 1 0 -1.186207 -2.367191 -0.916982 6 6 0 -0.128362 -0.764712 1.074571 7 1 0 0.280402 -1.181023 1.991672 8 1 0 -1.196746 -0.953508 1.079211 9 6 0 0.128362 0.764712 1.074571 10 6 0 -0.510307 1.445840 -0.109956 11 1 0 -1.570442 1.288887 -0.215015 12 1 0 -0.280402 1.181023 1.991672 13 1 0 1.196746 0.953508 1.079211 14 6 0 0.128362 2.191260 -0.985977 15 1 0 -0.378068 2.655231 -1.810717 16 1 0 1.186207 2.367191 -0.916982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446583 2.1866099 1.7839107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.549010 -0.040205 0.396374 0.399978 -0.078349 2 C 0.549010 5.266748 0.398152 -0.051146 -0.055068 0.267077 3 H -0.040205 0.398152 0.461019 -0.002165 0.002328 -0.041260 4 H 0.396374 -0.051146 -0.002165 0.467188 -0.021818 0.002631 5 H 0.399978 -0.055068 0.002328 -0.021818 0.472004 -0.001964 6 C -0.078349 0.267077 -0.041260 0.002631 -0.001964 5.458653 7 H 0.000533 -0.048813 -0.000154 -0.000064 0.000080 0.387702 8 H 0.001954 -0.050528 0.002267 0.000056 0.002358 0.391223 9 C 0.000848 -0.090307 -0.000404 -0.000071 0.000001 0.248416 10 C 0.000696 0.001762 0.000186 0.000006 0.000027 -0.090307 11 H 0.000060 0.000186 0.000019 0.000001 0.000028 -0.000404 12 H -0.000049 0.003923 -0.000024 0.000001 0.000000 -0.045026 13 H 0.000080 -0.001258 0.001946 0.000001 0.000004 -0.041200 14 C -0.000064 0.000696 0.000060 0.000004 0.000000 0.000848 15 H 0.000004 0.000006 0.000001 0.000000 0.000000 -0.000071 16 H 0.000000 0.000027 0.000028 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C 0.000533 0.001954 0.000848 0.000696 0.000060 -0.000049 2 C -0.048813 -0.050528 -0.090307 0.001762 0.000186 0.003923 3 H -0.000154 0.002267 -0.000404 0.000186 0.000019 -0.000024 4 H -0.000064 0.000056 -0.000071 0.000006 0.000001 0.000001 5 H 0.000080 0.002358 0.000001 0.000027 0.000028 0.000000 6 C 0.387702 0.391223 0.248416 -0.090307 -0.000404 -0.045026 7 H 0.503809 -0.023223 -0.045026 0.003923 -0.000024 -0.001409 8 H -0.023223 0.501007 -0.041200 -0.001258 0.001946 -0.001294 9 C -0.045026 -0.041200 5.458653 0.267077 -0.041260 0.387702 10 C 0.003923 -0.001258 0.267077 5.266748 0.398152 -0.048813 11 H -0.000024 0.001946 -0.041260 0.398152 0.461019 -0.000154 12 H -0.001409 -0.001294 0.387702 -0.048813 -0.000154 0.503809 13 H -0.001294 0.002908 0.391223 -0.050528 0.002267 -0.023223 14 C -0.000049 0.000080 -0.078349 0.549010 -0.040205 0.000533 15 H 0.000001 0.000001 0.002631 -0.051146 -0.002165 -0.000064 16 H 0.000000 0.000004 -0.001964 -0.055068 0.002328 0.000080 13 14 15 16 1 C 0.000080 -0.000064 0.000004 0.000000 2 C -0.001258 0.000696 0.000006 0.000027 3 H 0.001946 0.000060 0.000001 0.000028 4 H 0.000001 0.000004 0.000000 0.000000 5 H 0.000004 0.000000 0.000000 0.000000 6 C -0.041200 0.000848 -0.000071 0.000001 7 H -0.001294 -0.000049 0.000001 0.000000 8 H 0.002908 0.000080 0.000001 0.000004 9 C 0.391223 -0.078349 0.002631 -0.001964 10 C -0.050528 0.549010 -0.051146 -0.055068 11 H 0.002267 -0.040205 -0.002165 0.002328 12 H -0.023223 0.000533 -0.000064 0.000080 13 H 0.501007 0.001954 0.000056 0.002358 14 C 0.001954 5.187656 0.396374 0.399978 15 H 0.000056 0.396374 0.467188 -0.021818 16 H 0.002358 0.399978 -0.021818 0.472004 Mulliken charges: 1 1 C -0.418525 2 C -0.190465 3 H 0.218208 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.224008 8 H 0.213698 9 C -0.457970 10 C -0.190465 11 H 0.218208 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.209003 16 H 0.202042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 2 C 0.027743 6 C -0.020263 9 C -0.020263 10 C 0.027743 14 C -0.007480 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6062 ZZZZ= -250.2974 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382859018D+02 E-N=-9.757276518125D+02 KE= 2.312793205770D+02 Symmetry A KE= 1.166988399566D+02 Symmetry B KE= 1.145804806204D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\LX1311\27-Nov-2013\0\\# op t rhf/3-21g scrf=check geom=connectivity\\opt\\0,1\C,-2.1358552452,-0. 9897464676,-0.4995583997\C,-1.5114351261,-0.1127465616,0.2567035312\H, -1.5370940188,-0.2178578422,1.3280816841\H,-2.6779683557,-1.815348961, -0.0795210321\H,-2.1292299886,-0.9207291815,-1.571911326\C,-0.73339096 07,1.0730169356,-0.2566676398\H,-1.2146632709,1.9893554138,0.075261963 7\H,-0.7375468926,1.0776625754,-1.3415964329\C,0.7299972568,1.07532341 72,0.2566911804\C,1.5117844179,-0.1079644019,-0.2567058646\H,1.5377752 87,-0.2129706756,-1.3280863123\H,1.2083716119,1.9931853447,-0.07521839 05\H,0.7341385256,1.0799584677,1.3416200749\C,2.1389726805,-0.98300334 14,0.4995369311\H,2.6836918939,-1.8068795129,0.0794815485\H,2.13212940 6,-0.9140307588,1.5718913645\\Version=EM64M-G09RevD.01\State=1-A\HF=-2 31.691667\RMSD=4.742e-09\RMSF=4.745e-06\Dipole=-0.0002366,0.1497261,0. 0000016\Quadrupole=-2.2073156,0.3270754,1.8802402,-0.0040029,-0.118328 6,-0.0002039\PG=C02 [X(C6H10)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 32.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 20:26:44 2013.