Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2013 ****************************************** %chk=H:\Y3C Physical\part1\lkbgauche2attempt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.86633 -0.18284 -0.02602 H -0.48862 -0.59568 0.90585 H -1.92666 -0.40729 -0.07541 C -0.14822 -0.82867 -1.18453 C -0.85348 -1.5605 -2.01999 H 0.91192 -0.67172 -1.28959 H -0.40374 -2.04943 -2.86297 H -1.91198 -1.69973 -1.89777 C -0.6105 2.80338 -2.04259 H -1.0918 3.25954 -2.88652 H 0.43617 3.01379 -1.92029 C -1.26522 2.02708 -1.20614 C -0.66199 1.35422 0.00146 H -2.31307 1.83598 -1.36439 H -1.12864 1.74614 0.90152 H 0.39789 1.57857 0.06013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5083 estimate D2E/DX2 ! ! R4 R(1,13) 1.5508 estimate D2E/DX2 ! ! R5 R(4,5) 1.3157 estimate D2E/DX2 ! ! R6 R(4,6) 1.0768 estimate D2E/DX2 ! ! R7 R(5,7) 1.0733 estimate D2E/DX2 ! ! R8 R(5,8) 1.0746 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.0746 estimate D2E/DX2 ! ! R11 R(9,12) 1.3157 estimate D2E/DX2 ! ! R12 R(12,13) 1.5083 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.087 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4615 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.2943 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.389 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9836 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.5498 estimate D2E/DX2 ! ! A6 A(4,1,13) 112.0405 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.08 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.7677 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.1523 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.8382 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.8623 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.2993 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.2993 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8382 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8623 estimate D2E/DX2 ! ! A16 A(9,12,13) 124.9751 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.7048 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.3201 estimate D2E/DX2 ! ! A19 A(1,13,12) 112.0405 estimate D2E/DX2 ! ! A20 A(1,13,15) 108.389 estimate D2E/DX2 ! ! A21 A(1,13,16) 109.5498 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.2943 estimate D2E/DX2 ! ! A23 A(12,13,16) 109.9836 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.4615 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 115.9105 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -64.0434 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -1.8382 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.2079 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -123.9356 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 56.1104 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -175.1506 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -54.4705 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 62.5047 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -58.1754 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 62.5047 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 179.4799 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 64.1694 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -175.1506 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -58.1754 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.8392 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.3267 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.1125 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.7216 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.8392 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1143 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.3267 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.7198 estimate D2E/DX2 ! ! D24 D(9,12,13,1) -123.9356 estimate D2E/DX2 ! ! D25 D(9,12,13,15) 115.9105 estimate D2E/DX2 ! ! D26 D(9,12,13,16) -1.8382 estimate D2E/DX2 ! ! D27 D(14,12,13,1) 56.1091 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -64.0448 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 178.2065 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 -0.866331 -0.182835 -0.026016 2 1 0 -0.488621 -0.595680 0.905848 3 1 0 -1.926656 -0.407290 -0.075415 4 6 0 -0.148216 -0.828669 -1.184527 5 6 0 -0.853482 -1.560495 -2.019986 6 1 0 0.911919 -0.671715 -1.289586 7 1 0 -0.403742 -2.049427 -2.862966 8 1 0 -1.911985 -1.699726 -1.897772 9 6 0 -0.610502 2.803385 -2.042593 10 1 0 -1.091805 3.259542 -2.886516 11 1 0 0.436168 3.013791 -1.920291 12 6 0 -1.265222 2.027080 -1.206139 13 6 0 -0.661986 1.354219 0.001463 14 1 0 -2.313074 1.835975 -1.364387 15 1 0 -1.128639 1.746138 0.901524 16 1 0 0.397889 1.578568 0.060130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 C 2.423639 3.102337 2.502587 1.315660 0.000000 6 H 2.235573 2.605231 3.098652 1.076828 2.107144 7 H 3.427308 4.040365 3.575798 2.091101 1.073284 8 H 2.626370 3.332442 2.234187 2.092448 1.074592 9 C 3.612415 4.501311 3.988795 3.760558 4.370698 10 H 4.481435 5.441378 4.695202 4.527758 4.903104 11 H 3.937410 4.676599 4.548659 3.955673 4.753654 12 C 2.536835 3.455788 2.764451 3.066508 3.701699 13 C 1.550822 2.156404 2.169842 2.536835 3.552251 14 H 2.821329 3.794146 2.615914 3.437919 3.754494 15 H 2.156404 2.427706 2.495695 3.455788 4.420945 16 H 2.169842 2.495695 3.060313 2.764451 3.968190 6 7 8 9 10 6 H 0.000000 7 H 2.470744 0.000000 8 H 3.066126 1.824469 0.000000 9 C 3.867959 4.926007 4.689652 0.000000 10 H 4.692534 5.353423 5.122953 1.073284 0.000000 11 H 3.769228 5.218262 5.266077 1.074592 1.824469 12 C 3.468487 4.483875 3.845223 1.315660 2.091101 13 C 2.872002 4.456058 3.807384 2.506171 3.486463 14 H 4.085913 4.581227 3.598132 2.072341 2.415558 15 H 3.848488 5.394737 4.508178 3.170814 4.079338 16 H 2.673899 4.727521 4.462747 2.634099 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.766452 1.508290 0.000000 14 H 3.042140 1.076828 2.196299 0.000000 15 H 3.466728 2.130687 1.086958 2.558381 0.000000 16 H 2.446098 2.137882 1.084947 3.073245 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793211 1.037512 -0.141290 2 1 0 -1.233261 1.957151 0.235667 3 1 0 -0.975029 1.003938 -1.210367 4 6 0 -1.451003 -0.141743 0.530726 5 6 0 -2.143039 -0.974013 -0.217188 6 1 0 -1.334517 -0.263459 1.594293 7 1 0 -2.637787 -1.831049 0.198325 8 1 0 -2.242114 -0.834947 -1.278127 9 6 0 2.207786 -0.944502 0.198093 10 1 0 2.693994 -1.773833 -0.279138 11 1 0 2.375112 -0.837982 1.254219 12 6 0 1.446561 -0.106727 -0.472453 13 6 0 0.734084 1.081243 0.124239 14 1 0 1.299054 -0.248913 -1.529611 15 1 0 1.131794 1.994391 -0.311037 16 1 0 0.915687 1.124091 1.193020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8428529 2.1968179 1.8121588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4005922086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723015. 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) = -231.689276210 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16999 -11.16923 -11.16711 -11.16682 -11.15378 Alpha occ. eigenvalues -- -11.15366 -1.10037 -1.04969 -0.97463 -0.86109 Alpha occ. eigenvalues -- -0.76011 -0.75570 -0.64831 -0.63498 -0.59865 Alpha occ. eigenvalues -- -0.59722 -0.55352 -0.52739 -0.49505 -0.47785 Alpha occ. eigenvalues -- -0.46358 -0.35950 -0.35703 Alpha virt. eigenvalues -- 0.19110 0.19602 0.28063 0.28962 0.30813 Alpha virt. eigenvalues -- 0.32316 0.33078 0.35812 0.36504 0.38196 Alpha virt. eigenvalues -- 0.38210 0.38940 0.44084 0.50241 0.52337 Alpha virt. eigenvalues -- 0.58940 0.61739 0.85148 0.91055 0.93217 Alpha virt. eigenvalues -- 0.94702 0.94886 1.01954 1.02614 1.04976 Alpha virt. eigenvalues -- 1.08958 1.09822 1.12171 1.12188 1.14748 Alpha virt. eigenvalues -- 1.19623 1.22977 1.27934 1.30607 1.34389 Alpha virt. eigenvalues -- 1.35019 1.37480 1.40338 1.40616 1.44319 Alpha virt. eigenvalues -- 1.45866 1.49159 1.61759 1.63143 1.64620 Alpha virt. eigenvalues -- 1.73110 1.77166 1.98297 2.19422 2.24327 Alpha virt. eigenvalues -- 2.48732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.461141 0.386203 0.395683 0.273933 -0.103465 -0.033449 2 H 0.386203 0.509941 -0.023721 -0.049743 0.000957 -0.000025 3 H 0.395683 -0.023721 0.497816 -0.050687 0.001646 0.001803 4 C 0.273933 -0.049743 -0.050687 5.291458 0.538714 0.398226 5 C -0.103465 0.000957 0.001646 0.538714 5.200044 -0.032640 6 H -0.033449 -0.000025 0.001803 0.398226 -0.032640 0.438546 7 H 0.003413 -0.000083 0.000147 -0.051267 0.394198 -0.001675 8 H -0.003691 0.000188 0.002338 -0.055482 0.404401 0.001903 9 C 0.000882 -0.000050 0.000079 0.000663 -0.000078 0.000049 10 H -0.000071 0.000001 0.000001 0.000006 0.000005 0.000001 11 H 0.000003 0.000000 0.000004 0.000027 0.000000 0.000026 12 C -0.090188 0.003980 -0.001310 0.001700 0.000934 0.000171 13 C 0.243666 -0.045232 -0.041745 -0.091015 0.001637 -0.000371 14 H -0.000374 -0.000023 0.001930 0.000171 0.000086 0.000017 15 H -0.045040 -0.001518 -0.001168 0.003926 -0.000079 -0.000018 16 H -0.040917 -0.001337 0.002869 -0.001314 0.000098 0.001496 7 8 9 10 11 12 1 C 0.003413 -0.003691 0.000882 -0.000071 0.000003 -0.090188 2 H -0.000083 0.000188 -0.000050 0.000001 0.000000 0.003980 3 H 0.000147 0.002338 0.000079 0.000001 0.000004 -0.001310 4 C -0.051267 -0.055482 0.000663 0.000006 0.000027 0.001700 5 C 0.394198 0.404401 -0.000078 0.000005 0.000000 0.000934 6 H -0.001675 0.001903 0.000049 0.000001 0.000026 0.000171 7 H 0.472674 -0.022111 0.000004 0.000000 0.000000 0.000006 8 H -0.022111 0.468635 -0.000002 0.000000 0.000000 0.000038 9 C 0.000004 -0.000002 5.188451 0.396418 0.400032 0.549129 10 H 0.000000 0.000000 0.396418 0.467643 -0.021879 -0.051171 11 H 0.000000 0.000000 0.400032 -0.021879 0.472597 -0.055126 12 C 0.000006 0.000038 0.549129 -0.051171 -0.055126 5.266677 13 C -0.000091 0.000095 -0.078277 0.002629 -0.001965 0.266964 14 H 0.000001 0.000039 -0.040292 -0.002170 0.002335 0.398122 15 H 0.000001 -0.000002 0.000529 -0.000064 0.000079 -0.049095 16 H 0.000002 0.000003 0.001936 0.000056 0.002373 -0.050769 13 14 15 16 1 C 0.243666 -0.000374 -0.045040 -0.040917 2 H -0.045232 -0.000023 -0.001518 -0.001337 3 H -0.041745 0.001930 -0.001168 0.002869 4 C -0.091015 0.000171 0.003926 -0.001314 5 C 0.001637 0.000086 -0.000079 0.000098 6 H -0.000371 0.000017 -0.000018 0.001496 7 H -0.000091 0.000001 0.000001 0.000002 8 H 0.000095 0.000039 -0.000002 0.000003 9 C -0.078277 -0.040292 0.000529 0.001936 10 H 0.002629 -0.002170 -0.000064 0.000056 11 H -0.001965 0.002335 0.000079 0.002373 12 C 0.266964 0.398122 -0.049095 -0.050769 13 C 5.465251 -0.041271 0.387057 0.391659 14 H -0.041271 0.461802 -0.000150 0.002277 15 H 0.387057 -0.000150 0.506013 -0.023134 16 H 0.391659 0.002277 -0.023134 0.502081 Mulliken charges: 1 1 C -0.447727 2 H 0.220464 3 H 0.214315 4 C -0.209317 5 C -0.406457 6 H 0.225941 7 H 0.204782 8 H 0.203649 9 C -0.419474 10 H 0.208596 11 H 0.201494 12 C -0.190062 13 C -0.458990 14 H 0.217501 15 H 0.222664 16 H 0.212622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012949 4 C 0.016624 5 C 0.001974 9 C -0.009383 12 C 0.027438 13 C -0.023704 Electronic spatial extent (au): = 728.6384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0570 Y= 0.3538 Z= 0.0055 Tot= 0.3584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8069 YY= -38.6489 ZZ= -36.1483 XY= -0.1375 XZ= 0.7244 YZ= 0.0486 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9389 YY= 0.2191 ZZ= 2.7198 XY= -0.1375 XZ= 0.7244 YZ= 0.0486 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6093 YYY= 1.1159 ZZZ= 0.3685 XYY= -0.0060 XXY= -7.8490 XXZ= 0.1801 XZZ= -0.3689 YZZ= -0.8063 YYZ= -0.2217 XYZ= 0.3710 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -706.4304 YYYY= -244.1613 ZZZZ= -94.3121 XXXY= -2.5099 XXXZ= 9.7730 YYYX= 0.0545 YYYZ= 0.0095 ZZZX= 3.0311 ZZZY= 0.0263 XXYY= -135.7794 XXZZ= -120.5192 YYZZ= -59.1577 XXYZ= 0.3791 YYXZ= -3.6323 ZZXY= -0.0046 N-N= 2.194005922086D+02 E-N=-9.770875014592D+02 KE= 2.312983344196D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010456666 0.007404714 0.007791716 2 1 -0.000481182 0.000755636 0.001103509 3 1 0.001506004 -0.000042971 -0.000525335 4 6 -0.020388349 -0.002473515 0.002885260 5 6 0.011654681 -0.005215599 -0.011248906 6 1 -0.002766858 -0.000594053 -0.000044702 7 1 -0.000666893 -0.000951374 -0.001054479 8 1 0.001258327 0.000223531 -0.000152146 9 6 -0.000076299 0.000026581 -0.000086094 10 1 0.000010091 0.000032395 -0.000015480 11 1 0.000013982 0.000008582 0.000013968 12 6 0.000146274 -0.000090067 0.000091252 13 6 -0.000630669 0.000380734 0.001235932 14 1 -0.000016190 0.000023748 -0.000043108 15 1 0.000004285 0.000455109 0.000006227 16 1 -0.000023868 0.000056548 0.000042385 ------------------------------------------------------------------- Cartesian Forces: Max 0.020388349 RMS 0.004480551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027655685 RMS 0.004261199 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01732 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31523 0.31523 Eigenvalues --- 0.35167 0.35167 0.35403 0.35403 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63025 0.63025 RFO step: Lambda=-5.38972926D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05672738 RMS(Int)= 0.00133806 Iteration 2 RMS(Cart)= 0.00204016 RMS(Int)= 0.00001823 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00049 0.00000 0.00138 0.00138 2.05543 R2 2.05025 -0.00144 0.00000 -0.00400 -0.00400 2.04625 R3 2.85025 0.00605 0.00000 0.01887 0.01887 2.86912 R4 2.93063 0.00083 0.00000 0.00296 0.00296 2.93359 R5 2.48624 0.00465 0.00000 0.00732 0.00732 2.49355 R6 2.03491 -0.00281 0.00000 -0.00760 -0.00760 2.02731 R7 2.02821 0.00098 0.00000 0.00263 0.00263 2.03084 R8 2.03068 -0.00129 0.00000 -0.00346 -0.00346 2.02723 R9 2.02821 0.00002 0.00000 0.00006 0.00006 2.02827 R10 2.03068 0.00002 0.00000 0.00005 0.00005 2.03073 R11 2.48624 0.00007 0.00000 0.00011 0.00011 2.48635 R12 2.85025 0.00000 0.00000 0.00000 0.00000 2.85026 R13 2.03491 0.00002 0.00000 0.00005 0.00005 2.03496 R14 2.05405 0.00017 0.00000 0.00047 0.00047 2.05452 R15 2.05025 -0.00001 0.00000 -0.00003 -0.00003 2.05023 A1 1.87556 0.00027 0.00000 -0.00181 -0.00180 1.87376 A2 1.90755 0.00065 0.00000 0.01178 0.01178 1.91932 A3 1.89175 -0.00142 0.00000 -0.00607 -0.00616 1.88558 A4 1.91958 -0.00146 0.00000 -0.01143 -0.01140 1.90818 A5 1.91201 -0.00015 0.00000 -0.00274 -0.00273 1.90928 A6 1.95548 0.00205 0.00000 0.00995 0.00993 1.96541 A7 2.06088 0.02766 0.00000 0.12270 0.12270 2.18359 A8 2.07289 -0.01345 0.00000 -0.05909 -0.05909 2.01379 A9 2.14941 -0.01420 0.00000 -0.06361 -0.06361 2.08580 A10 2.12648 0.00167 0.00000 0.01010 0.01010 2.13658 A11 2.12690 -0.00086 0.00000 -0.00522 -0.00522 2.12168 A12 2.02981 -0.00081 0.00000 -0.00488 -0.00488 2.02492 A13 2.02981 -0.00001 0.00000 -0.00008 -0.00008 2.02973 A14 2.12648 0.00004 0.00000 0.00025 0.00025 2.12672 A15 2.12690 -0.00003 0.00000 -0.00016 -0.00016 2.12673 A16 2.18123 0.00009 0.00000 0.00038 0.00038 2.18161 A17 2.08924 -0.00009 0.00000 -0.00049 -0.00049 2.08875 A18 2.01272 0.00001 0.00000 0.00011 0.00011 2.01282 A19 1.95548 -0.00017 0.00000 -0.00066 -0.00066 1.95481 A20 1.89175 0.00041 0.00000 0.00386 0.00386 1.89560 A21 1.91201 0.00002 0.00000 -0.00017 -0.00017 1.91184 A22 1.90755 -0.00016 0.00000 -0.00107 -0.00107 1.90648 A23 1.91958 0.00002 0.00000 -0.00100 -0.00100 1.91858 A24 1.87556 -0.00011 0.00000 -0.00091 -0.00091 1.87464 D1 2.02302 -0.00002 0.00000 -0.00206 -0.00212 2.02090 D2 -1.11777 -0.00002 0.00000 -0.00190 -0.00195 -1.11972 D3 -0.03208 0.00011 0.00000 -0.00016 -0.00016 -0.03224 D4 3.11031 0.00012 0.00000 0.00000 0.00001 3.11032 D5 -2.16308 -0.00006 0.00000 0.00461 0.00466 -2.15843 D6 0.97931 -0.00006 0.00000 0.00478 0.00482 0.98414 D7 -3.05695 0.00052 0.00000 0.00213 0.00211 -3.05485 D8 -0.95069 0.00048 0.00000 0.00296 0.00294 -0.94775 D9 1.09091 0.00059 0.00000 0.00396 0.00395 1.09486 D10 -1.01535 -0.00005 0.00000 -0.00500 -0.00499 -1.02034 D11 1.09091 -0.00008 0.00000 -0.00417 -0.00416 1.08675 D12 3.13252 0.00003 0.00000 -0.00316 -0.00316 3.12936 D13 1.11997 -0.00063 0.00000 -0.01476 -0.01475 1.10522 D14 -3.05695 -0.00066 0.00000 -0.01393 -0.01392 -3.07087 D15 -1.01535 -0.00055 0.00000 -0.01292 -0.01291 -1.02826 D16 -3.13879 0.00005 0.00000 0.00152 0.00152 -3.13727 D17 0.00570 0.00004 0.00000 0.00123 0.00123 0.00693 D18 0.00196 0.00005 0.00000 0.00135 0.00135 0.00332 D19 -3.13673 0.00004 0.00000 0.00106 0.00106 -3.13567 D20 -3.13879 0.00002 0.00000 0.00060 0.00060 -3.13819 D21 0.00199 0.00001 0.00000 0.00009 0.00009 0.00208 D22 0.00570 0.00000 0.00000 -0.00001 -0.00001 0.00569 D23 -3.13670 -0.00002 0.00000 -0.00052 -0.00052 -3.13722 D24 -2.16308 0.00011 0.00000 0.00065 0.00065 -2.16243 D25 2.02302 -0.00018 0.00000 -0.00304 -0.00304 2.01998 D26 -0.03208 0.00003 0.00000 -0.00072 -0.00072 -0.03280 D27 0.97929 0.00012 0.00000 0.00114 0.00114 0.98043 D28 -1.11779 -0.00017 0.00000 -0.00255 -0.00255 -1.12035 D29 3.11029 0.00004 0.00000 -0.00023 -0.00023 3.11006 Item Value Threshold Converged? Maximum Force 0.027656 0.000450 NO RMS Force 0.004261 0.000300 NO Maximum Displacement 0.215733 0.001800 NO RMS Displacement 0.056084 0.001200 NO Predicted change in Energy=-2.760732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879604 -0.164169 0.002074 2 1 0 -0.489143 -0.570373 0.932451 3 1 0 -1.943036 -0.367217 -0.017958 4 6 0 -0.215365 -0.846176 -1.180640 5 6 0 -0.835533 -1.599991 -2.068512 6 1 0 0.840981 -0.682747 -1.271941 7 1 0 -0.320666 -2.066050 -2.888651 8 1 0 -1.891421 -1.780879 -2.011933 9 6 0 -0.616013 2.801880 -2.044380 10 1 0 -1.107725 3.259786 -2.881366 11 1 0 0.436584 2.994985 -1.946657 12 6 0 -1.265476 2.044107 -1.187006 13 6 0 -0.648019 1.370808 0.013144 14 1 0 -2.319803 1.870611 -1.320826 15 1 0 -1.086702 1.781348 0.919251 16 1 0 0.416655 1.576936 0.045721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087686 0.000000 3 H 1.082828 1.748814 0.000000 4 C 1.518275 2.148528 2.136838 0.000000 5 C 2.520090 3.191532 2.636487 1.319532 0.000000 6 H 2.202828 2.577053 3.069655 1.072806 2.070401 7 H 3.505118 4.106854 3.709312 2.101543 1.074675 8 H 2.773761 3.478664 2.444798 2.091383 1.072763 9 C 3.613157 4.499968 3.988804 3.770262 4.407408 10 H 4.482157 5.440400 4.695956 4.532957 4.934801 11 H 3.938293 4.675255 4.548282 3.970684 4.769375 12 C 2.537575 3.454025 2.764099 3.075143 3.773772 13 C 1.552388 2.153729 2.167664 2.554863 3.632369 14 H 2.822156 3.793016 2.616733 3.439366 3.848009 15 H 2.160819 2.426487 2.495596 3.474572 4.519211 16 H 2.171092 2.493531 3.058092 2.788347 4.016320 6 7 8 9 10 6 H 0.000000 7 H 2.424190 0.000000 8 H 3.036363 1.821326 0.000000 9 C 3.855143 4.949421 4.757037 0.000000 10 H 4.683084 5.383683 5.174785 1.073314 0.000000 11 H 3.760917 5.203350 5.313449 1.074616 1.824469 12 C 3.446753 4.547708 3.962679 1.315718 2.091320 13 C 2.843529 4.509941 3.947166 2.506471 3.486797 14 H 4.063568 4.685288 3.740925 2.072123 2.415414 15 H 3.819562 5.467120 4.682827 3.169565 4.078101 16 H 2.649992 4.735560 4.564655 2.633518 3.704532 11 12 13 14 15 11 H 0.000000 12 C 2.092426 0.000000 13 C 2.766791 1.508291 0.000000 14 H 3.041965 1.076853 2.196392 0.000000 15 H 3.465075 2.130098 1.087206 2.558603 0.000000 16 H 2.445574 2.137154 1.084933 3.072767 1.750691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752116 1.080499 -0.144929 2 1 0 -1.166177 2.006920 0.246683 3 1 0 -0.915045 1.080901 -1.215430 4 6 0 -1.467028 -0.108497 0.471794 5 6 0 -2.203167 -0.979373 -0.192162 6 1 0 -1.344209 -0.219779 1.531720 7 1 0 -2.694094 -1.804884 0.289967 8 1 0 -2.343695 -0.902680 -1.252912 9 6 0 2.187353 -0.993192 0.193052 10 1 0 2.657557 -1.824843 -0.296098 11 1 0 2.341303 -0.915648 1.253753 12 6 0 1.460690 -0.118597 -0.468884 13 6 0 0.773074 1.075586 0.144348 14 1 0 1.326144 -0.232353 -1.531226 15 1 0 1.206257 1.986127 -0.262202 16 1 0 0.939122 1.087681 1.216431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7283732 2.1728634 1.7727214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3135902620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche2attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.000498 0.000477 0.009839 Ang= -1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722945. 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) = -231.691490458 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000710353 -0.001364664 -0.002658408 2 1 0.000638153 -0.001068261 -0.001619090 3 1 -0.001695512 -0.000078132 0.000441885 4 6 -0.003939510 -0.000481946 0.000546362 5 6 0.001562912 0.002912334 0.003734002 6 1 0.002935248 0.000659190 0.000058803 7 1 0.000553685 0.001143024 0.001324433 8 1 -0.001547061 -0.000377461 0.000041379 9 6 0.000047188 0.000001269 0.000093973 10 1 -0.000003337 -0.000055258 0.000006503 11 1 -0.000002959 -0.000006463 -0.000015612 12 6 -0.000140029 0.000223636 -0.000165771 13 6 0.000879827 -0.000613719 -0.001786200 14 1 0.000011347 -0.000043256 0.000020163 15 1 -0.000078761 -0.000823436 -0.000011602 16 1 0.000068454 -0.000026856 -0.000010819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003939510 RMS 0.001272312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006366008 RMS 0.001337136 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.21D-03 DEPred=-2.76D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D-01 4.6892D-01 Trust test= 8.02D-01 RLast= 1.56D-01 DXMaxT set to 4.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00656 0.00656 0.01722 0.01724 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.04098 Eigenvalues --- 0.04128 0.05411 0.05428 0.09231 0.09307 Eigenvalues --- 0.12755 0.12857 0.15968 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20498 0.21960 Eigenvalues --- 0.22000 0.23274 0.27654 0.31523 0.33657 Eigenvalues --- 0.35167 0.35190 0.35403 0.35567 0.36380 Eigenvalues --- 0.36585 0.36656 0.36779 0.36818 0.38158 Eigenvalues --- 0.63025 0.64905 RFO step: Lambda=-2.70545499D-04 EMin= 2.30140791D-03 Quartic linear search produced a step of -0.12923. Iteration 1 RMS(Cart)= 0.01406235 RMS(Int)= 0.00007476 Iteration 2 RMS(Cart)= 0.00013811 RMS(Int)= 0.00002370 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05543 -0.00076 -0.00018 -0.00164 -0.00181 2.05362 R2 2.04625 0.00167 0.00052 0.00342 0.00394 2.05018 R3 2.86912 -0.00637 -0.00244 -0.01434 -0.01677 2.85235 R4 2.93359 -0.00123 -0.00038 -0.00336 -0.00374 2.92984 R5 2.49355 -0.00580 -0.00095 -0.00672 -0.00767 2.48589 R6 2.02731 0.00299 0.00098 0.00583 0.00681 2.03412 R7 2.03084 -0.00124 -0.00034 -0.00248 -0.00282 2.02802 R8 2.02723 0.00159 0.00045 0.00317 0.00362 2.03085 R9 2.02827 -0.00003 -0.00001 -0.00005 -0.00006 2.02821 R10 2.03073 -0.00001 -0.00001 -0.00001 -0.00001 2.03072 R11 2.48635 -0.00007 -0.00001 -0.00008 -0.00009 2.48626 R12 2.85026 0.00014 0.00000 0.00038 0.00038 2.85064 R13 2.03496 -0.00001 -0.00001 -0.00001 -0.00001 2.03494 R14 2.05452 -0.00029 -0.00006 -0.00063 -0.00069 2.05383 R15 2.05023 0.00006 0.00000 0.00015 0.00015 2.05038 A1 1.87376 -0.00029 0.00023 0.00339 0.00362 1.87738 A2 1.91932 -0.00090 -0.00152 -0.01325 -0.01478 1.90454 A3 1.88558 0.00191 0.00080 0.00657 0.00724 1.89282 A4 1.90818 0.00154 0.00147 0.00895 0.01047 1.91864 A5 1.90928 0.00038 0.00035 0.00467 0.00503 1.91430 A6 1.96541 -0.00255 -0.00128 -0.00976 -0.01107 1.95434 A7 2.18359 -0.00193 -0.01586 0.01290 -0.00296 2.18063 A8 2.01379 0.00059 0.00764 -0.00814 -0.00050 2.01329 A9 2.08580 0.00135 0.00822 -0.00476 0.00346 2.08927 A10 2.13658 -0.00189 -0.00131 -0.00864 -0.00995 2.12663 A11 2.12168 0.00105 0.00067 0.00483 0.00551 2.12718 A12 2.02492 0.00085 0.00063 0.00381 0.00444 2.02937 A13 2.02973 0.00001 0.00001 0.00005 0.00006 2.02979 A14 2.12672 -0.00004 -0.00003 -0.00020 -0.00023 2.12649 A15 2.12673 0.00003 0.00002 0.00014 0.00016 2.12690 A16 2.18161 -0.00007 -0.00005 -0.00020 -0.00025 2.18136 A17 2.08875 0.00007 0.00006 0.00028 0.00034 2.08909 A18 2.01282 -0.00001 -0.00001 -0.00008 -0.00009 2.01273 A19 1.95481 0.00040 0.00009 0.00134 0.00142 1.95624 A20 1.89560 -0.00080 -0.00050 -0.00634 -0.00684 1.88876 A21 1.91184 0.00002 0.00002 0.00097 0.00099 1.91283 A22 1.90648 0.00029 0.00014 0.00146 0.00159 1.90807 A23 1.91858 -0.00012 0.00013 0.00134 0.00146 1.92004 A24 1.87464 0.00020 0.00012 0.00114 0.00126 1.87590 D1 2.02090 -0.00003 0.00027 0.00042 0.00062 2.02153 D2 -1.11972 -0.00005 0.00025 -0.00043 -0.00024 -1.11996 D3 -0.03224 -0.00007 0.00002 -0.00125 -0.00122 -0.03346 D4 3.11032 -0.00009 0.00000 -0.00210 -0.00209 3.10824 D5 -2.15843 0.00006 -0.00060 -0.00699 -0.00753 -2.16596 D6 0.98414 0.00005 -0.00062 -0.00783 -0.00840 0.97574 D7 -3.05485 -0.00076 -0.00027 0.00245 0.00215 -3.05270 D8 -0.94775 -0.00068 -0.00038 0.00086 0.00046 -0.94729 D9 1.09486 -0.00089 -0.00051 -0.00084 -0.00138 1.09348 D10 -1.02034 0.00017 0.00065 0.01266 0.01333 -1.00702 D11 1.08675 0.00024 0.00054 0.01108 0.01164 1.09839 D12 3.12936 0.00004 0.00041 0.00938 0.00980 3.13916 D13 1.10522 0.00069 0.00191 0.02082 0.02274 1.12796 D14 -3.07087 0.00077 0.00180 0.01924 0.02105 -3.04982 D15 -1.02826 0.00056 0.00167 0.01754 0.01921 -1.00905 D16 -3.13727 -0.00008 -0.00020 -0.00214 -0.00234 -3.13961 D17 0.00693 -0.00007 -0.00016 -0.00187 -0.00203 0.00490 D18 0.00332 -0.00006 -0.00017 -0.00127 -0.00144 0.00187 D19 -3.13567 -0.00005 -0.00014 -0.00100 -0.00113 -3.13680 D20 -3.13819 -0.00005 -0.00008 -0.00158 -0.00165 -3.13984 D21 0.00208 -0.00002 -0.00001 -0.00023 -0.00024 0.00184 D22 0.00569 0.00000 0.00000 -0.00039 -0.00039 0.00530 D23 -3.13722 0.00003 0.00007 0.00096 0.00103 -3.13619 D24 -2.16243 -0.00025 -0.00008 -0.00239 -0.00247 -2.16491 D25 2.01998 0.00031 0.00039 0.00373 0.00413 2.02410 D26 -0.03280 -0.00003 0.00009 0.00070 0.00079 -0.03201 D27 0.98043 -0.00027 -0.00015 -0.00369 -0.00384 0.97659 D28 -1.12035 0.00029 0.00033 0.00243 0.00276 -1.11758 D29 3.11006 -0.00006 0.00003 -0.00060 -0.00057 3.10949 Item Value Threshold Converged? Maximum Force 0.006366 0.000450 NO RMS Force 0.001337 0.000300 NO Maximum Displacement 0.033604 0.001800 NO RMS Displacement 0.014077 0.001200 NO Predicted change in Energy=-1.765415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889971 -0.166086 -0.000599 2 1 0 -0.497161 -0.582419 0.923167 3 1 0 -1.956484 -0.363942 -0.021448 4 6 0 -0.218495 -0.840887 -1.171942 5 6 0 -0.831351 -1.591090 -2.061928 6 1 0 0.841738 -0.674137 -1.254159 7 1 0 -0.303400 -2.049433 -2.876122 8 1 0 -1.888813 -1.777071 -2.015879 9 6 0 -0.619754 2.798971 -2.048341 10 1 0 -1.115896 3.261583 -2.880066 11 1 0 0.435453 2.982657 -1.961253 12 6 0 -1.267097 2.045586 -1.185586 13 6 0 -0.642892 1.364488 0.006901 14 1 0 -2.324051 1.880698 -1.309102 15 1 0 -1.070073 1.773161 0.918887 16 1 0 0.423961 1.560781 0.030239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086727 0.000000 3 H 1.084911 1.752042 0.000000 4 C 1.509398 2.129306 2.138158 0.000000 5 C 2.506622 3.168579 2.633511 1.315474 0.000000 6 H 2.197349 2.557696 3.073409 1.076410 2.071840 7 H 3.487076 4.077287 3.704421 2.090938 1.073183 8 H 2.766643 3.464373 2.445254 2.092518 1.074679 9 C 3.613562 4.503186 3.987375 3.765322 4.395179 10 H 4.482330 5.442771 4.692837 4.533572 4.929376 11 H 3.938972 4.679681 4.547959 3.958554 4.747009 12 C 2.537304 3.456306 2.763386 3.071071 3.766068 13 C 1.550406 2.156670 2.171128 2.536427 3.612618 14 H 2.821009 3.793085 2.613727 3.443720 3.853338 15 H 2.153734 2.424253 2.497432 3.453984 4.501160 16 H 2.170124 2.497817 3.061658 2.761521 3.985883 6 7 8 9 10 6 H 0.000000 7 H 2.415273 0.000000 8 H 3.041806 1.824207 0.000000 9 C 3.850866 4.928725 4.748865 0.000000 10 H 4.686768 5.372807 5.170323 1.073281 0.000000 11 H 3.746625 5.167671 5.297188 1.074610 1.824473 12 C 3.442206 4.533852 3.960887 1.315670 2.091117 13 C 2.819643 4.481287 3.938698 2.506451 3.486729 14 H 4.068467 4.688765 3.750765 2.072276 2.415452 15 H 3.790306 5.440783 4.678390 3.171674 4.080385 16 H 2.611336 4.691443 4.547172 2.634948 3.705909 11 12 13 14 15 11 H 0.000000 12 C 2.092471 0.000000 13 C 2.766754 1.508493 0.000000 14 H 3.042117 1.076846 2.196504 0.000000 15 H 3.467664 2.131160 1.086838 2.558899 0.000000 16 H 2.447019 2.138444 1.085013 3.073720 1.751268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760206 1.073558 -0.153027 2 1 0 -1.190249 1.990134 0.241850 3 1 0 -0.916630 1.074472 -1.226601 4 6 0 -1.462021 -0.109595 0.468172 5 6 0 -2.189071 -0.985581 -0.191008 6 1 0 -1.336570 -0.213363 1.532198 7 1 0 -2.668570 -1.809231 0.302352 8 1 0 -2.333893 -0.917989 -1.253736 9 6 0 2.189514 -0.985308 0.190557 10 1 0 2.669922 -1.807890 -0.303913 11 1 0 2.332302 -0.919741 1.253618 12 6 0 1.462883 -0.108212 -0.467999 13 6 0 0.759657 1.072945 0.153201 14 1 0 1.338899 -0.210205 -1.532811 15 1 0 1.185747 1.992454 -0.239442 16 1 0 0.914510 1.074517 1.227106 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7523442 2.1818431 1.7816775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6923245004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche2attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000724 0.000485 -0.002563 Ang= -0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691662235 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000919275 -0.000651371 -0.001022372 2 1 -0.000175877 0.000126994 0.000310461 3 1 0.000026227 0.000160249 0.000166419 4 6 -0.000653929 0.000261624 0.000275073 5 6 -0.000186293 -0.000171846 -0.000167300 6 1 0.000282560 0.000079932 0.000063459 7 1 0.000067688 -0.000057856 -0.000049728 8 1 0.000054241 0.000055570 0.000009051 9 6 0.000053240 -0.000044029 0.000013893 10 1 -0.000011386 0.000026624 0.000022517 11 1 -0.000015562 0.000001341 -0.000000413 12 6 0.000069443 -0.000163821 0.000022519 13 6 -0.000377943 0.000034623 0.000323432 14 1 0.000010570 0.000010341 0.000040779 15 1 0.000020717 0.000394109 -0.000005862 16 1 -0.000082971 -0.000062484 -0.000001928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022372 RMS 0.000279086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415822 RMS 0.000130884 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.72D-04 DEPred=-1.77D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 7.8863D-01 1.6839D-01 Trust test= 9.73D-01 RLast= 5.61D-02 DXMaxT set to 4.69D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00656 0.00657 0.01724 0.01726 Eigenvalues --- 0.03204 0.03204 0.03204 0.03208 0.04106 Eigenvalues --- 0.04257 0.05424 0.05553 0.09224 0.09497 Eigenvalues --- 0.12634 0.13114 0.15862 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.20766 0.21986 Eigenvalues --- 0.22004 0.23281 0.27713 0.31452 0.32529 Eigenvalues --- 0.35165 0.35219 0.35397 0.35635 0.36358 Eigenvalues --- 0.36383 0.36656 0.36737 0.36818 0.37359 Eigenvalues --- 0.63025 0.65314 RFO step: Lambda=-9.21465135D-06 EMin= 2.31050377D-03 Quartic linear search produced a step of -0.05339. Iteration 1 RMS(Cart)= 0.00572683 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05362 0.00015 0.00010 0.00025 0.00035 2.05396 R2 2.05018 -0.00006 -0.00021 0.00019 -0.00002 2.05016 R3 2.85235 -0.00037 0.00090 -0.00258 -0.00168 2.85067 R4 2.92984 0.00014 0.00020 0.00016 0.00036 2.93021 R5 2.48589 0.00027 0.00041 -0.00026 0.00014 2.48603 R6 2.03412 0.00029 -0.00036 0.00134 0.00098 2.03510 R7 2.02802 0.00010 0.00015 0.00000 0.00015 2.02817 R8 2.03085 -0.00006 -0.00019 0.00015 -0.00004 2.03081 R9 2.02821 0.00000 0.00000 -0.00001 0.00000 2.02820 R10 2.03072 -0.00002 0.00000 -0.00004 -0.00004 2.03068 R11 2.48626 -0.00002 0.00000 -0.00004 -0.00003 2.48622 R12 2.85064 -0.00020 -0.00002 -0.00056 -0.00059 2.85005 R13 2.03494 -0.00002 0.00000 -0.00004 -0.00004 2.03490 R14 2.05383 0.00014 0.00004 0.00030 0.00034 2.05417 R15 2.05038 -0.00009 -0.00001 -0.00024 -0.00024 2.05013 A1 1.87738 -0.00003 -0.00019 -0.00122 -0.00142 1.87596 A2 1.90454 0.00019 0.00079 0.00199 0.00278 1.90733 A3 1.89282 -0.00018 -0.00039 -0.00014 -0.00052 1.89230 A4 1.91864 0.00002 -0.00056 0.00107 0.00051 1.91915 A5 1.91430 -0.00022 -0.00027 -0.00210 -0.00237 1.91193 A6 1.95434 0.00021 0.00059 0.00034 0.00093 1.95527 A7 2.18063 0.00015 0.00016 0.00028 0.00044 2.18107 A8 2.01329 -0.00017 0.00003 -0.00086 -0.00083 2.01246 A9 2.08927 0.00002 -0.00018 0.00058 0.00039 2.08966 A10 2.12663 0.00000 0.00053 -0.00087 -0.00034 2.12629 A11 2.12718 -0.00004 -0.00029 0.00027 -0.00002 2.12716 A12 2.02937 0.00004 -0.00024 0.00060 0.00036 2.02973 A13 2.02979 0.00000 0.00000 0.00002 0.00002 2.02981 A14 2.12649 -0.00001 0.00001 -0.00007 -0.00006 2.12644 A15 2.12690 0.00001 -0.00001 0.00005 0.00004 2.12694 A16 2.18136 -0.00004 0.00001 -0.00021 -0.00019 2.18117 A17 2.08909 0.00005 -0.00002 0.00029 0.00027 2.08936 A18 2.01273 -0.00001 0.00001 -0.00008 -0.00008 2.01265 A19 1.95624 -0.00022 -0.00008 -0.00083 -0.00091 1.95533 A20 1.88876 0.00042 0.00037 0.00340 0.00376 1.89252 A21 1.91283 -0.00007 -0.00005 -0.00115 -0.00120 1.91162 A22 1.90807 -0.00013 -0.00009 -0.00037 -0.00045 1.90762 A23 1.92004 0.00009 -0.00008 -0.00072 -0.00080 1.91924 A24 1.87590 -0.00008 -0.00007 -0.00024 -0.00031 1.87559 D1 2.02153 0.00002 -0.00003 0.00051 0.00048 2.02201 D2 -1.11996 0.00004 0.00001 0.00160 0.00161 -1.11835 D3 -0.03346 -0.00007 0.00007 0.00019 0.00025 -0.03321 D4 3.10824 -0.00005 0.00011 0.00127 0.00138 3.10962 D5 -2.16596 0.00005 0.00040 0.00188 0.00228 -2.16368 D6 0.97574 0.00008 0.00045 0.00297 0.00341 0.97915 D7 -3.05270 0.00013 -0.00011 -0.00743 -0.00755 -3.06025 D8 -0.94729 0.00011 -0.00002 -0.00615 -0.00617 -0.95346 D9 1.09348 0.00021 0.00007 -0.00514 -0.00507 1.08841 D10 -1.00702 -0.00014 -0.00071 -0.01015 -0.01086 -1.01788 D11 1.09839 -0.00015 -0.00062 -0.00886 -0.00948 1.08890 D12 3.13916 -0.00005 -0.00052 -0.00786 -0.00838 3.13078 D13 1.12796 -0.00013 -0.00121 -0.01004 -0.01125 1.11671 D14 -3.04982 -0.00014 -0.00112 -0.00875 -0.00987 -3.05970 D15 -1.00905 -0.00004 -0.00103 -0.00775 -0.00877 -1.01782 D16 -3.13961 0.00004 0.00012 0.00117 0.00129 -3.13832 D17 0.00490 0.00004 0.00011 0.00121 0.00132 0.00622 D18 0.00187 0.00001 0.00008 0.00004 0.00011 0.00199 D19 -3.13680 0.00002 0.00006 0.00008 0.00014 -3.13666 D20 -3.13984 0.00004 0.00009 0.00143 0.00152 -3.13832 D21 0.00184 0.00002 0.00001 0.00024 0.00026 0.00210 D22 0.00530 0.00001 0.00002 0.00053 0.00055 0.00585 D23 -3.13619 -0.00002 -0.00005 -0.00066 -0.00072 -3.13691 D24 -2.16491 0.00015 0.00013 0.00254 0.00267 -2.16224 D25 2.02410 -0.00014 -0.00022 -0.00094 -0.00116 2.02294 D26 -0.03201 -0.00002 -0.00004 -0.00001 -0.00005 -0.03206 D27 0.97659 0.00018 0.00020 0.00368 0.00389 0.98048 D28 -1.11758 -0.00012 -0.00015 0.00020 0.00005 -1.11753 D29 3.10949 0.00000 0.00003 0.00114 0.00117 3.11066 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.014030 0.001800 NO RMS Displacement 0.005721 0.001200 NO Predicted change in Energy=-5.261947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886502 -0.166897 0.000674 2 1 0 -0.490092 -0.582013 0.923665 3 1 0 -1.952729 -0.366691 -0.015102 4 6 0 -0.219427 -0.837910 -1.174207 5 6 0 -0.834391 -1.587837 -2.063084 6 1 0 0.840779 -0.669263 -1.259605 7 1 0 -0.308290 -2.044348 -2.879606 8 1 0 -1.891430 -1.775221 -2.013635 9 6 0 -0.616948 2.794927 -2.048535 10 1 0 -1.110749 3.255723 -2.882655 11 1 0 0.437484 2.980953 -1.957374 12 6 0 -1.266371 2.041770 -1.187173 13 6 0 -0.645807 1.364883 0.009214 14 1 0 -2.322567 1.874874 -1.314226 15 1 0 -1.077497 1.775590 0.918374 16 1 0 0.420251 1.564317 0.036046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086911 0.000000 3 H 1.084899 1.751272 0.000000 4 C 1.508508 2.130684 2.137735 0.000000 5 C 2.506170 3.170315 2.633650 1.315551 0.000000 6 H 2.196401 2.558418 3.073113 1.076926 2.072571 7 H 3.486427 4.078769 3.704605 2.090879 1.073263 8 H 2.766592 3.466299 2.445782 2.092555 1.074658 9 C 3.611692 4.500422 3.989360 3.757656 4.388179 10 H 4.480871 5.440727 4.696134 4.524497 4.920177 11 H 3.936477 4.674988 4.548874 3.953302 4.743699 12 C 2.536433 3.455790 2.765053 3.064117 3.758706 13 C 1.550599 2.156589 2.169559 2.536648 3.612276 14 H 2.821361 3.795052 2.617082 3.435404 3.842633 15 H 2.156828 2.429684 2.495350 3.456235 4.501204 16 H 2.169321 2.494659 3.059810 2.764886 3.989555 6 7 8 9 10 6 H 0.000000 7 H 2.415703 0.000000 8 H 3.042478 1.824464 0.000000 9 C 3.840311 4.919811 4.744658 0.000000 10 H 4.674213 5.360476 5.164789 1.073279 0.000000 11 H 3.738129 5.163366 5.296055 1.074589 1.824464 12 C 3.434388 4.525330 3.955143 1.315652 2.091067 13 C 2.820920 4.481301 3.937480 2.506031 3.486309 14 H 4.059849 4.676327 3.741423 2.072401 2.415619 15 H 3.794823 5.441347 4.676261 3.170758 4.079182 16 H 2.616187 4.696197 4.549459 2.633565 3.704542 11 12 13 14 15 11 H 0.000000 12 C 2.092462 0.000000 13 C 2.766346 1.508183 0.000000 14 H 3.042192 1.076823 2.196158 0.000000 15 H 3.466698 2.130694 1.087018 2.558234 0.000000 16 H 2.445584 2.137503 1.084884 3.072903 1.751111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760562 1.075265 -0.149074 2 1 0 -1.188703 1.991290 0.249635 3 1 0 -0.919978 1.081071 -1.222181 4 6 0 -1.458383 -0.110868 0.468769 5 6 0 -2.186139 -0.985515 -0.191563 6 1 0 -1.330045 -0.217630 1.532677 7 1 0 -2.663648 -1.811116 0.300636 8 1 0 -2.333384 -0.914709 -1.253729 9 6 0 2.185307 -0.986368 0.191287 10 1 0 2.662931 -1.811730 -0.301238 11 1 0 2.331545 -0.916536 1.253586 12 6 0 1.458750 -0.110434 -0.468861 13 6 0 0.761049 1.075165 0.149350 14 1 0 1.331631 -0.216164 -1.532914 15 1 0 1.189387 1.991637 -0.248413 16 1 0 0.920131 1.080418 1.222494 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7422572 2.1886630 1.7849791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7636841530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche2attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000078 -0.000355 0.000188 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666611 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033001 -0.000086654 -0.000151200 2 1 -0.000022620 0.000022240 0.000043624 3 1 -0.000030661 -0.000027706 0.000045129 4 6 0.000075307 0.000099758 0.000235147 5 6 -0.000048285 -0.000088014 -0.000111849 6 1 -0.000077868 -0.000030163 -0.000033082 7 1 -0.000004689 -0.000005950 -0.000031914 8 1 0.000054617 0.000017526 0.000021199 9 6 -0.000023928 0.000030120 0.000005451 10 1 0.000006171 -0.000015152 -0.000018547 11 1 0.000000931 -0.000005976 0.000000744 12 6 -0.000063071 0.000077525 0.000002968 13 6 0.000107806 0.000044013 0.000015508 14 1 0.000000057 -0.000001773 -0.000023205 15 1 0.000008272 -0.000067810 -0.000027438 16 1 0.000050963 0.000038016 0.000027465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235147 RMS 0.000061443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125617 RMS 0.000038335 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= -4.38D-06 DEPred=-5.26D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 7.8863D-01 8.4498D-02 Trust test= 8.32D-01 RLast= 2.82D-02 DXMaxT set to 4.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00257 0.00656 0.00662 0.01725 0.01741 Eigenvalues --- 0.03203 0.03204 0.03204 0.03228 0.04119 Eigenvalues --- 0.04683 0.05286 0.05439 0.09093 0.09352 Eigenvalues --- 0.12814 0.13183 0.15917 0.16000 0.16000 Eigenvalues --- 0.16000 0.16045 0.16172 0.20707 0.21998 Eigenvalues --- 0.22268 0.22752 0.27399 0.31761 0.32108 Eigenvalues --- 0.35159 0.35231 0.35443 0.35852 0.36381 Eigenvalues --- 0.36544 0.36656 0.36805 0.36827 0.37523 Eigenvalues --- 0.63026 0.65288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.34774156D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86258 0.13742 Iteration 1 RMS(Cart)= 0.00201972 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05396 0.00002 -0.00005 0.00012 0.00007 2.05403 R2 2.05016 0.00003 0.00000 0.00008 0.00008 2.05025 R3 2.85067 -0.00006 0.00023 -0.00050 -0.00027 2.85039 R4 2.93021 0.00011 -0.00005 0.00042 0.00037 2.93057 R5 2.48603 0.00013 -0.00002 0.00020 0.00018 2.48621 R6 2.03510 -0.00008 -0.00013 0.00001 -0.00012 2.03497 R7 2.02817 0.00002 -0.00002 0.00009 0.00007 2.02824 R8 2.03081 -0.00006 0.00001 -0.00014 -0.00013 2.03068 R9 2.02820 0.00001 0.00000 0.00001 0.00001 2.02822 R10 2.03068 0.00000 0.00001 -0.00001 0.00000 2.03068 R11 2.48622 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.85005 0.00010 0.00008 0.00014 0.00023 2.85028 R13 2.03490 0.00000 0.00001 0.00000 0.00000 2.03490 R14 2.05417 -0.00005 -0.00005 -0.00006 -0.00010 2.05406 R15 2.05013 0.00006 0.00003 0.00009 0.00012 2.05026 A1 1.87596 -0.00002 0.00019 -0.00066 -0.00046 1.87550 A2 1.90733 0.00001 -0.00038 0.00051 0.00013 1.90746 A3 1.89230 -0.00005 0.00007 -0.00061 -0.00054 1.89177 A4 1.91915 0.00000 -0.00007 0.00047 0.00040 1.91955 A5 1.91193 0.00001 0.00033 -0.00021 0.00011 1.91205 A6 1.95527 0.00004 -0.00013 0.00043 0.00031 1.95557 A7 2.18107 0.00003 -0.00006 0.00023 0.00017 2.18124 A8 2.01246 0.00003 0.00011 -0.00001 0.00011 2.01257 A9 2.08966 -0.00006 -0.00005 -0.00022 -0.00028 2.08938 A10 2.12629 0.00004 0.00005 0.00014 0.00018 2.12648 A11 2.12716 -0.00004 0.00000 -0.00024 -0.00023 2.12692 A12 2.02973 0.00000 -0.00005 0.00010 0.00005 2.02978 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A14 2.12644 0.00001 0.00001 0.00004 0.00004 2.12648 A15 2.12694 -0.00001 -0.00001 -0.00004 -0.00004 2.12689 A16 2.18117 0.00001 0.00003 0.00001 0.00004 2.18121 A17 2.08936 -0.00002 -0.00004 -0.00007 -0.00011 2.08926 A18 2.01265 0.00001 0.00001 0.00006 0.00007 2.01272 A19 1.95533 0.00006 0.00013 0.00008 0.00021 1.95553 A20 1.89252 -0.00008 -0.00052 -0.00004 -0.00056 1.89196 A21 1.91162 0.00002 0.00017 0.00024 0.00041 1.91203 A22 1.90762 0.00000 0.00006 -0.00036 -0.00030 1.90732 A23 1.91924 -0.00001 0.00011 0.00024 0.00035 1.91959 A24 1.87559 0.00000 0.00004 -0.00018 -0.00014 1.87546 D1 2.02201 0.00001 -0.00007 0.00010 0.00004 2.02205 D2 -1.11835 0.00000 -0.00022 -0.00016 -0.00038 -1.11873 D3 -0.03321 0.00002 -0.00003 0.00032 0.00029 -0.03292 D4 3.10962 0.00001 -0.00019 0.00006 -0.00013 3.10949 D5 -2.16368 -0.00002 -0.00031 -0.00004 -0.00035 -2.16403 D6 0.97915 -0.00003 -0.00047 -0.00030 -0.00077 0.97838 D7 -3.06025 0.00005 0.00104 0.00257 0.00360 -3.05664 D8 -0.95346 0.00002 0.00085 0.00214 0.00299 -0.95047 D9 1.08841 0.00000 0.00070 0.00204 0.00274 1.09115 D10 -1.01788 0.00000 0.00149 0.00132 0.00281 -1.01507 D11 1.08890 -0.00002 0.00130 0.00089 0.00219 1.09109 D12 3.13078 -0.00004 0.00115 0.00079 0.00194 3.13272 D13 1.11671 0.00004 0.00155 0.00206 0.00361 1.12032 D14 -3.05970 0.00002 0.00136 0.00163 0.00299 -3.05670 D15 -1.01782 0.00000 0.00121 0.00153 0.00274 -1.01508 D16 -3.13832 -0.00002 -0.00018 -0.00032 -0.00049 -3.13881 D17 0.00622 -0.00001 -0.00018 -0.00015 -0.00033 0.00588 D18 0.00199 -0.00001 -0.00002 -0.00004 -0.00006 0.00193 D19 -3.13666 0.00000 -0.00002 0.00012 0.00010 -3.13656 D20 -3.13832 -0.00003 -0.00021 -0.00054 -0.00075 -3.13907 D21 0.00210 -0.00001 -0.00004 -0.00020 -0.00023 0.00187 D22 0.00585 0.00000 -0.00008 -0.00008 -0.00016 0.00569 D23 -3.13691 0.00001 0.00010 0.00026 0.00036 -3.13656 D24 -2.16224 -0.00004 -0.00037 -0.00048 -0.00085 -2.16308 D25 2.02294 0.00002 0.00016 -0.00024 -0.00008 2.02286 D26 -0.03206 0.00002 0.00001 0.00005 0.00006 -0.03200 D27 0.98048 -0.00005 -0.00053 -0.00081 -0.00134 0.97914 D28 -1.11753 0.00001 -0.00001 -0.00057 -0.00057 -1.11810 D29 3.11066 0.00001 -0.00016 -0.00027 -0.00043 3.11023 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005038 0.001800 NO RMS Displacement 0.002020 0.001200 NO Predicted change in Energy=-4.157577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887260 -0.166898 -0.000143 2 1 0 -0.492758 -0.581730 0.923837 3 1 0 -1.953728 -0.365562 -0.016898 4 6 0 -0.219178 -0.839348 -1.173445 5 6 0 -0.833440 -1.589287 -2.062935 6 1 0 0.841209 -0.671649 -1.257649 7 1 0 -0.306656 -2.046564 -2.878633 8 1 0 -1.890641 -1.775690 -2.014756 9 6 0 -0.618031 2.796592 -2.048290 10 1 0 -1.112609 3.257837 -2.881709 11 1 0 0.436614 2.982018 -1.958391 12 6 0 -1.266640 2.043099 -1.186604 13 6 0 -0.644730 1.364789 0.008427 14 1 0 -2.323025 1.876601 -1.312619 15 1 0 -1.074982 1.775232 0.918322 16 1 0 0.421570 1.563417 0.034254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086948 0.000000 3 H 1.084943 1.751041 0.000000 4 C 1.508363 2.130681 2.137929 0.000000 5 C 2.506232 3.170496 2.634164 1.315645 0.000000 6 H 2.196292 2.558600 3.073244 1.076862 2.072437 7 H 3.486539 4.079112 3.705152 2.091099 1.073298 8 H 2.766523 3.466258 2.446197 2.092446 1.074589 9 C 3.612432 4.501365 3.988717 3.760917 4.391190 10 H 4.481408 5.441385 4.695066 4.528058 4.923711 11 H 3.937392 4.676673 4.548563 3.955887 4.745608 12 C 2.536870 3.455804 2.764408 3.066896 3.761628 13 C 1.550793 2.156387 2.169846 2.536954 3.612854 14 H 2.821330 3.794075 2.615830 3.438303 3.846325 15 H 2.156545 2.427815 2.495962 3.455997 4.501802 16 H 2.169841 2.495798 3.060329 2.764484 3.989084 6 7 8 9 10 6 H 0.000000 7 H 2.415694 0.000000 8 H 3.042223 1.824463 0.000000 9 C 3.844892 4.923677 4.746201 0.000000 10 H 4.679299 5.365282 5.166559 1.073285 0.000000 11 H 3.742195 5.165844 5.296704 1.074588 1.824467 12 C 3.437722 4.528784 3.957065 1.315655 2.091099 13 C 2.821000 4.481824 3.938041 2.506164 3.486463 14 H 4.063124 4.680745 3.744220 2.072342 2.415567 15 H 3.793924 5.441812 4.677316 3.170609 4.079187 16 H 2.615460 4.695444 4.549109 2.634099 3.705078 11 12 13 14 15 11 H 0.000000 12 C 2.092438 0.000000 13 C 2.766426 1.508302 0.000000 14 H 3.042134 1.076825 2.196313 0.000000 15 H 3.466516 2.130540 1.086963 2.558317 0.000000 16 H 2.446077 2.137906 1.084950 3.073264 1.751031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760519 1.074403 -0.150289 2 1 0 -1.188472 1.991497 0.246261 3 1 0 -0.918421 1.079072 -1.223670 4 6 0 -1.459990 -0.110100 0.468463 5 6 0 -2.187524 -0.985493 -0.191310 6 1 0 -1.332975 -0.215511 1.532600 7 1 0 -2.665970 -1.810227 0.301510 8 1 0 -2.333414 -0.916116 -1.253687 9 6 0 2.186977 -0.986019 0.191166 10 1 0 2.665281 -1.810722 -0.301816 11 1 0 2.332229 -0.917293 1.253672 12 6 0 1.460257 -0.109896 -0.468557 13 6 0 0.760824 1.074392 0.150500 14 1 0 1.333922 -0.214744 -1.532793 15 1 0 1.188955 1.991526 -0.245804 16 1 0 0.918712 1.078797 1.223891 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7462932 2.1857823 1.7835090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7309641813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbgauche2attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000127 -0.000021 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667000 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003476 -0.000013346 -0.000005041 2 1 0.000008184 -0.000002663 0.000007023 3 1 -0.000001321 0.000000924 -0.000002943 4 6 0.000016943 0.000041438 0.000039535 5 6 0.000003779 -0.000003820 -0.000026475 6 1 -0.000026116 -0.000015444 -0.000007918 7 1 -0.000002815 0.000001733 0.000008830 8 1 -0.000000120 -0.000000355 0.000004562 9 6 0.000000507 -0.000005908 -0.000013344 10 1 -0.000001259 0.000007965 0.000005144 11 1 0.000000840 0.000002154 0.000000814 12 6 0.000015920 -0.000012267 -0.000022062 13 6 -0.000006191 0.000032947 0.000003051 14 1 -0.000000443 -0.000000668 0.000005445 15 1 -0.000002254 -0.000029977 0.000012209 16 1 -0.000002179 -0.000002714 -0.000008830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041438 RMS 0.000013880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028603 RMS 0.000009070 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= -3.89D-07 DEPred=-4.16D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 9.09D-03 DXMaxT set to 4.69D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00269 0.00653 0.00671 0.01723 0.01759 Eigenvalues --- 0.03204 0.03204 0.03205 0.03274 0.04114 Eigenvalues --- 0.04954 0.05301 0.05494 0.08897 0.09467 Eigenvalues --- 0.12655 0.13232 0.15800 0.15914 0.16000 Eigenvalues --- 0.16000 0.16052 0.16109 0.20522 0.21975 Eigenvalues --- 0.22284 0.22995 0.27207 0.31338 0.31800 Eigenvalues --- 0.35125 0.35229 0.35468 0.35826 0.36376 Eigenvalues --- 0.36393 0.36656 0.36730 0.36818 0.37474 Eigenvalues --- 0.63021 0.64903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.41504541D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91044 0.07399 0.01556 Iteration 1 RMS(Cart)= 0.00026219 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05403 0.00001 -0.00001 0.00004 0.00003 2.05407 R2 2.05025 0.00000 -0.00001 0.00001 0.00001 2.05025 R3 2.85039 -0.00003 0.00005 -0.00014 -0.00009 2.85030 R4 2.93057 -0.00001 -0.00004 0.00004 0.00000 2.93057 R5 2.48621 0.00001 -0.00002 0.00005 0.00003 2.48624 R6 2.03497 -0.00003 0.00000 -0.00007 -0.00008 2.03490 R7 2.02824 -0.00001 -0.00001 -0.00001 -0.00002 2.02822 R8 2.03068 0.00000 0.00001 -0.00002 -0.00001 2.03067 R9 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48623 0.00001 0.00000 0.00001 0.00001 2.48624 R12 2.85028 0.00001 -0.00001 0.00005 0.00004 2.85032 R13 2.03490 0.00000 0.00000 0.00000 0.00000 2.03490 R14 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05406 R15 2.05026 0.00000 -0.00001 0.00001 0.00000 2.05026 A1 1.87550 0.00000 0.00006 -0.00004 0.00002 1.87552 A2 1.90746 0.00001 -0.00006 0.00011 0.00005 1.90751 A3 1.89177 0.00001 0.00006 -0.00005 0.00001 1.89178 A4 1.91955 0.00000 -0.00004 0.00004 0.00000 1.91955 A5 1.91205 0.00000 0.00003 -0.00004 -0.00001 1.91203 A6 1.95557 -0.00002 -0.00004 -0.00002 -0.00007 1.95551 A7 2.18124 0.00000 -0.00002 0.00003 0.00001 2.18125 A8 2.01257 0.00002 0.00000 0.00009 0.00009 2.01266 A9 2.08938 -0.00001 0.00002 -0.00012 -0.00010 2.08928 A10 2.12648 0.00000 -0.00001 0.00003 0.00002 2.12650 A11 2.12692 0.00000 0.00002 -0.00006 -0.00004 2.12688 A12 2.02978 0.00000 -0.00001 0.00003 0.00002 2.02980 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A14 2.12648 0.00000 0.00000 0.00001 0.00001 2.12649 A15 2.12689 0.00000 0.00000 0.00000 0.00000 2.12689 A16 2.18121 0.00001 0.00000 0.00004 0.00004 2.18125 A17 2.08926 0.00000 0.00001 0.00000 0.00000 2.08926 A18 2.01272 -0.00001 0.00000 -0.00004 -0.00005 2.01268 A19 1.95553 0.00000 0.00000 -0.00002 -0.00002 1.95551 A20 1.89196 -0.00003 -0.00001 -0.00021 -0.00022 1.89174 A21 1.91203 0.00001 -0.00002 0.00002 0.00000 1.91204 A22 1.90732 0.00003 0.00003 0.00018 0.00021 1.90753 A23 1.91959 -0.00001 -0.00002 -0.00002 -0.00004 1.91955 A24 1.87546 0.00001 0.00002 0.00006 0.00007 1.87553 D1 2.02205 0.00000 -0.00001 0.00031 0.00030 2.02234 D2 -1.11873 0.00000 0.00001 0.00028 0.00029 -1.11844 D3 -0.03292 0.00000 -0.00003 0.00027 0.00024 -0.03268 D4 3.10949 0.00000 -0.00001 0.00024 0.00023 3.10971 D5 -2.16403 0.00000 0.00000 0.00031 0.00030 -2.16373 D6 0.97838 0.00000 0.00002 0.00027 0.00029 0.97867 D7 -3.05664 -0.00001 -0.00021 -0.00018 -0.00039 -3.05703 D8 -0.95047 0.00000 -0.00017 -0.00011 -0.00028 -0.95076 D9 1.09115 0.00000 -0.00017 -0.00015 -0.00032 1.09083 D10 -1.01507 0.00000 -0.00008 -0.00028 -0.00036 -1.01543 D11 1.09109 0.00001 -0.00005 -0.00021 -0.00026 1.09084 D12 3.13272 0.00000 -0.00004 -0.00025 -0.00029 3.13242 D13 1.12032 -0.00001 -0.00015 -0.00027 -0.00042 1.11990 D14 -3.05670 0.00000 -0.00011 -0.00020 -0.00031 -3.05702 D15 -1.01508 0.00000 -0.00011 -0.00024 -0.00035 -1.01543 D16 -3.13881 0.00000 0.00002 0.00003 0.00006 -3.13876 D17 0.00588 0.00000 0.00001 -0.00009 -0.00008 0.00580 D18 0.00193 0.00000 0.00000 0.00006 0.00007 0.00200 D19 -3.13656 0.00000 -0.00001 -0.00006 -0.00007 -3.13663 D20 -3.13907 0.00001 0.00004 0.00025 0.00030 -3.13877 D21 0.00187 0.00001 0.00002 0.00010 0.00012 0.00198 D22 0.00569 0.00000 0.00001 0.00004 0.00005 0.00574 D23 -3.13656 0.00000 -0.00002 -0.00011 -0.00013 -3.13669 D24 -2.16308 -0.00001 0.00003 -0.00010 -0.00007 -2.16315 D25 2.02286 0.00001 0.00003 0.00005 0.00008 2.02294 D26 -0.03200 -0.00001 0.00000 -0.00011 -0.00011 -0.03211 D27 0.97914 0.00000 0.00006 0.00004 0.00010 0.97924 D28 -1.11810 0.00001 0.00005 0.00020 0.00025 -1.11785 D29 3.11023 0.00000 0.00002 0.00004 0.00006 3.11029 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-2.215705D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5084 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3156 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0769 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5083 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.087 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4581 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2893 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.3902 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9824 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.5523 -DE/DX = 0.0 ! ! A6 A(4,1,13) 112.0461 -DE/DX = 0.0 ! ! A7 A(1,4,5) 124.9758 -DE/DX = 0.0 ! ! A8 A(1,4,6) 115.3116 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7126 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.8382 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.8638 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2978 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2994 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.8383 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8621 -DE/DX = 0.0 ! ! A16 A(9,12,13) 124.9739 -DE/DX = 0.0 ! ! A17 A(9,12,14) 119.7056 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3205 -DE/DX = 0.0 ! ! A19 A(1,13,12) 112.0438 -DE/DX = 0.0 ! ! A20 A(1,13,15) 108.4016 -DE/DX = 0.0 ! ! A21 A(1,13,16) 109.5515 -DE/DX = 0.0 ! ! A22 A(12,13,15) 109.2815 -DE/DX = 0.0 ! ! A23 A(12,13,16) 109.9844 -DE/DX = 0.0 ! ! A24 A(15,13,16) 107.4557 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.8547 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.0984 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.8863 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.1605 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -123.9897 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 56.0571 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -175.1326 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -54.4581 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 62.5182 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -58.1593 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 62.5151 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 179.4915 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 64.1893 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -175.1362 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -58.1598 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -179.8407 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 0.337 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.1106 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.7117 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.8553 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) 0.1069 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3263 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.7114 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) -123.9356 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) 115.9013 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) -1.8333 -DE/DX = 0.0 ! ! D27 D(14,12,13,1) 56.1006 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -64.0624 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887260 -0.166898 -0.000143 2 1 0 -0.492758 -0.581730 0.923837 3 1 0 -1.953728 -0.365562 -0.016898 4 6 0 -0.219178 -0.839348 -1.173445 5 6 0 -0.833440 -1.589287 -2.062935 6 1 0 0.841209 -0.671649 -1.257649 7 1 0 -0.306656 -2.046564 -2.878633 8 1 0 -1.890641 -1.775690 -2.014756 9 6 0 -0.618031 2.796592 -2.048290 10 1 0 -1.112609 3.257837 -2.881709 11 1 0 0.436614 2.982018 -1.958391 12 6 0 -1.266640 2.043099 -1.186604 13 6 0 -0.644730 1.364789 0.008427 14 1 0 -2.323025 1.876601 -1.312619 15 1 0 -1.074982 1.775232 0.918322 16 1 0 0.421570 1.563417 0.034254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086948 0.000000 3 H 1.084943 1.751041 0.000000 4 C 1.508363 2.130681 2.137929 0.000000 5 C 2.506232 3.170496 2.634164 1.315645 0.000000 6 H 2.196292 2.558600 3.073244 1.076862 2.072437 7 H 3.486539 4.079112 3.705152 2.091099 1.073298 8 H 2.766523 3.466258 2.446197 2.092446 1.074589 9 C 3.612432 4.501365 3.988717 3.760917 4.391190 10 H 4.481408 5.441385 4.695066 4.528058 4.923711 11 H 3.937392 4.676673 4.548563 3.955887 4.745608 12 C 2.536870 3.455804 2.764408 3.066896 3.761628 13 C 1.550793 2.156387 2.169846 2.536954 3.612854 14 H 2.821330 3.794075 2.615830 3.438303 3.846325 15 H 2.156545 2.427815 2.495962 3.455997 4.501802 16 H 2.169841 2.495798 3.060329 2.764484 3.989084 6 7 8 9 10 6 H 0.000000 7 H 2.415694 0.000000 8 H 3.042223 1.824463 0.000000 9 C 3.844892 4.923677 4.746201 0.000000 10 H 4.679299 5.365282 5.166559 1.073285 0.000000 11 H 3.742195 5.165844 5.296704 1.074588 1.824467 12 C 3.437722 4.528784 3.957065 1.315655 2.091099 13 C 2.821000 4.481824 3.938041 2.506164 3.486463 14 H 4.063124 4.680745 3.744220 2.072342 2.415567 15 H 3.793924 5.441812 4.677316 3.170609 4.079187 16 H 2.615460 4.695444 4.549109 2.634099 3.705078 11 12 13 14 15 11 H 0.000000 12 C 2.092438 0.000000 13 C 2.766426 1.508302 0.000000 14 H 3.042134 1.076825 2.196313 0.000000 15 H 3.466516 2.130540 1.086963 2.558317 0.000000 16 H 2.446077 2.137906 1.084950 3.073264 1.751031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760519 1.074403 -0.150289 2 1 0 -1.188472 1.991497 0.246261 3 1 0 -0.918421 1.079072 -1.223670 4 6 0 -1.459990 -0.110100 0.468463 5 6 0 -2.187524 -0.985493 -0.191310 6 1 0 -1.332975 -0.215511 1.532600 7 1 0 -2.665970 -1.810227 0.301510 8 1 0 -2.333414 -0.916116 -1.253687 9 6 0 2.186977 -0.986019 0.191166 10 1 0 2.665281 -1.810722 -0.301816 11 1 0 2.332229 -0.917293 1.253672 12 6 0 1.460257 -0.109896 -0.468557 13 6 0 0.760824 1.074392 0.150500 14 1 0 1.333922 -0.214744 -1.532793 15 1 0 1.188955 1.991526 -0.245804 16 1 0 0.918712 1.078797 1.223891 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7462932 2.1857823 1.7835090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64664 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59900 -0.55353 -0.52383 -0.49998 -0.47375 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19003 0.19677 0.28443 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33117 0.35709 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44020 0.50065 0.52803 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84681 0.90493 0.93239 Alpha virt. eigenvalues -- 0.94760 0.94784 1.01700 1.02380 1.05185 Alpha virt. eigenvalues -- 1.08795 1.09195 1.12182 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23017 1.27925 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35058 1.37255 1.40325 1.40430 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48692 1.62136 1.62820 1.65845 Alpha virt. eigenvalues -- 1.72968 1.76955 1.97849 2.18670 2.25560 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458611 0.387691 0.391213 0.267087 -0.078338 -0.041272 2 H 0.387691 0.503815 -0.023227 -0.048819 0.000529 -0.000151 3 H 0.391213 -0.023227 0.501009 -0.050522 0.001955 0.002267 4 C 0.267087 -0.048819 -0.050522 5.266670 0.549026 0.398144 5 C -0.078338 0.000529 0.001955 0.549026 5.187649 -0.040193 6 H -0.041272 -0.000151 0.002267 0.398144 -0.040193 0.461026 7 H 0.002631 -0.000064 0.000056 -0.051146 0.396371 -0.002165 8 H -0.001965 0.000080 0.002358 -0.055066 0.399979 0.002327 9 C 0.000848 -0.000049 0.000081 0.000696 -0.000064 0.000060 10 H -0.000071 0.000001 0.000001 0.000006 0.000004 0.000001 11 H 0.000001 0.000000 0.000004 0.000027 0.000000 0.000028 12 C -0.090298 0.003923 -0.001259 0.001773 0.000693 0.000186 13 C 0.248434 -0.045026 -0.041194 -0.090268 0.000851 -0.000406 14 H -0.000405 -0.000024 0.001946 0.000186 0.000059 0.000019 15 H -0.045004 -0.001410 -0.001292 0.003920 -0.000049 -0.000024 16 H -0.041199 -0.001293 0.002908 -0.001260 0.000080 0.001948 7 8 9 10 11 12 1 C 0.002631 -0.001965 0.000848 -0.000071 0.000001 -0.090298 2 H -0.000064 0.000080 -0.000049 0.000001 0.000000 0.003923 3 H 0.000056 0.002358 0.000081 0.000001 0.000004 -0.001259 4 C -0.051146 -0.055066 0.000696 0.000006 0.000027 0.001773 5 C 0.396371 0.399979 -0.000064 0.000004 0.000000 0.000693 6 H -0.002165 0.002327 0.000060 0.000001 0.000028 0.000186 7 H 0.467190 -0.021819 0.000004 0.000000 0.000000 0.000006 8 H -0.021819 0.471992 0.000000 0.000000 0.000000 0.000027 9 C 0.000004 0.000000 5.187669 0.396373 0.399980 0.549002 10 H 0.000000 0.000000 0.396373 0.467188 -0.021818 -0.051146 11 H 0.000000 0.000000 0.399980 -0.021818 0.472002 -0.055069 12 C 0.000006 0.000027 0.549002 -0.051146 -0.055069 5.266775 13 C -0.000071 0.000001 -0.078356 0.002631 -0.001965 0.267070 14 H 0.000001 0.000028 -0.040204 -0.002165 0.002328 0.398153 15 H 0.000001 0.000000 0.000534 -0.000064 0.000080 -0.048838 16 H 0.000001 0.000004 0.001954 0.000056 0.002358 -0.050523 13 14 15 16 1 C 0.248434 -0.000405 -0.045004 -0.041199 2 H -0.045026 -0.000024 -0.001410 -0.001293 3 H -0.041194 0.001946 -0.001292 0.002908 4 C -0.090268 0.000186 0.003920 -0.001260 5 C 0.000851 0.000059 -0.000049 0.000080 6 H -0.000406 0.000019 -0.000024 0.001948 7 H -0.000071 0.000001 0.000001 0.000001 8 H 0.000001 0.000028 0.000000 0.000004 9 C -0.078356 -0.040204 0.000534 0.001954 10 H 0.002631 -0.002165 -0.000064 0.000056 11 H -0.001965 0.002328 0.000080 0.002358 12 C 0.267070 0.398153 -0.048838 -0.050523 13 C 5.458614 -0.041258 0.387701 0.391222 14 H -0.041258 0.461010 -0.000154 0.002267 15 H 0.387701 -0.000154 0.503822 -0.023232 16 H 0.391222 0.002267 -0.023232 0.501011 Mulliken charges: 1 1 C -0.457964 2 H 0.224025 3 H 0.213698 4 C -0.190453 5 C -0.418552 6 H 0.218204 7 H 0.209005 8 H 0.202053 9 C -0.418528 10 H 0.209003 11 H 0.202043 12 C -0.190475 13 C -0.457981 14 H 0.218215 15 H 0.224011 16 H 0.213697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020242 4 C 0.027751 5 C -0.007494 9 C -0.007481 12 C 0.027740 13 C -0.020274 Electronic spatial extent (au): = 735.9449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7332 YY= -38.3922 ZZ= -36.3683 XY= 0.0005 XZ= 0.6204 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9020 YY= 0.4391 ZZ= 2.4630 XY= 0.0005 XZ= 0.6204 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0107 YYY= 1.2404 ZZZ= -0.0009 XYY= 0.0027 XXY= -8.2208 XXZ= -0.0077 XZZ= 0.0017 YZZ= -0.8679 YYZ= 0.0018 XYZ= 0.3111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.4093 YYYY= -250.2309 ZZZZ= -92.9462 XXXY= 0.0182 XXXZ= 8.4655 YYYX= -0.0043 YYYZ= -0.0005 ZZZX= 3.2528 ZZZY= -0.0045 XXYY= -136.6929 XXZZ= -121.0653 YYZZ= -59.6596 XXYZ= -0.0008 YYXZ= -3.8727 ZZXY= -0.0020 N-N= 2.187309641813D+02 E-N=-9.757127726217D+02 KE= 2.312791828382D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|LKB10|31-Oct-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.887 2602317,-0.1668982963,-0.0001428712|H,-0.4927577551,-0.5817296689,0.92 38371325|H,-1.9537281712,-0.3655617304,-0.016897553|C,-0.2191775009,-0 .8393478107,-1.1734445241|C,-0.8334402839,-1.5892865117,-2.0629354488| H,0.8412088233,-0.6716490964,-1.2576486833|H,-0.3066561353,-2.04656438 75,-2.8786333404|H,-1.8906410395,-1.7756895513,-2.0147558431|C,-0.6180 306476,2.7965924114,-2.048289546|H,-1.1126085137,3.257837305,-2.881708 6068|H,0.436613888,2.9820182663,-1.9583910896|C,-1.2666396379,2.043099 3798,-1.1866041112|C,-0.6447303285,1.3647889014,0.0084271616|H,-2.3230 254686,1.876601143,-1.3126188014|H,-1.074982065,1.7752320987,0.9183218 049|H,0.4215695677,1.5634168177,0.03425407||Version=EM64W-G09RevD.01|S tate=1-A|HF=-231.691667|RMSD=3.769e-009|RMSF=1.388e-005|Dipole=-0.0029 495,-0.000397,0.1496266|Quadrupole=1.7896868,-2.1166894,0.3270026,0.61 16721,0.0292236,0.006271|PG=C01 [X(C6H10)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:07:32 2013.