Entering Link 1 = C:\G09W\l1.exe PID= 3584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Dec-2010 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\react_lowE.chk -------------------------------- # 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=3/1; 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 -2.99235 -0.86452 -0.34056 H -2.87577 0.09428 0.11988 H -2.58916 -0.83582 -1.33127 C -2.24448 -1.92596 0.48748 H -2.64767 -1.95466 1.47819 H -2.36106 -2.88476 0.02704 C -4.48832 -1.22436 -0.40539 H -5.16708 -0.59539 -0.94258 C -0.74851 -1.56612 0.55231 H -0.06975 -2.19509 1.0895 C -0.29174 -0.45284 -0.07103 H 0.74767 -0.20282 -0.02598 H -0.9705 0.17613 -0.60822 C -4.94509 -2.33764 0.21795 H -4.26633 -2.96661 0.75514 H -5.98449 -2.58766 0.1729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 60.0 estimate D2E/DX2 ! ! D11 D(2,1,7,14) -120.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -60.0 estimate D2E/DX2 ! ! D13 D(3,1,7,14) 120.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 180.0 estimate D2E/DX2 ! ! D15 D(4,1,7,14) 0.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 180.0 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 0.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 60.0 estimate D2E/DX2 ! ! D19 D(5,4,9,11) -120.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -60.0 estimate D2E/DX2 ! ! D21 D(6,4,9,11) 120.0 estimate D2E/DX2 ! ! D22 D(1,7,14,15) 0.0001 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0001 estimate D2E/DX2 ! ! D26 D(4,9,11,12) -180.0 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 0.0001 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.9999 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 -2.992351 -0.864522 -0.340556 2 1 0 -2.875770 0.094284 0.119880 3 1 0 -2.589156 -0.835819 -1.331267 4 6 0 -2.244475 -1.925957 0.487476 5 1 0 -2.647670 -1.954660 1.478188 6 1 0 -2.361056 -2.884763 0.027041 7 6 0 -4.488317 -1.224361 -0.405386 8 1 0 -5.167077 -0.595389 -0.942582 9 6 0 -0.748509 -1.566119 0.552306 10 1 0 -0.069749 -2.195090 1.089502 11 6 0 -0.291738 -0.452842 -0.071025 12 1 0 0.747667 -0.202824 -0.025981 13 1 0 -0.970498 0.176131 -0.608219 14 6 0 -4.945089 -2.337637 0.217945 15 1 0 -4.266329 -2.966608 0.755142 16 1 0 -5.984493 -2.587656 0.172899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.618121 2.618121 3.515264 3.749020 9 C 2.514809 2.732978 2.732978 1.540000 2.148263 10 H 3.515264 3.749020 3.749020 2.272510 2.618121 11 C 2.745076 2.648210 2.648210 2.509019 3.194673 12 H 3.811107 3.638522 3.638522 3.490808 4.106065 13 H 2.289649 2.041296 2.041297 2.691159 3.421443 14 C 2.509019 3.194673 3.194673 2.745076 2.648210 15 H 2.691159 3.421443 3.421443 2.289649 2.041296 16 H 3.490808 4.106065 4.106064 3.811107 3.638523 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 3.749020 1.070000 0.000000 9 C 2.148263 3.875582 4.764530 0.000000 10 H 2.618121 4.764530 5.715869 1.070000 0.000000 11 C 3.194673 4.279990 4.954681 1.355200 2.105120 12 H 4.106064 5.348179 5.998205 2.105120 2.425200 13 H 3.421444 3.791776 4.279990 2.105120 3.052261 14 C 2.648210 1.355200 2.105120 4.279990 4.954681 15 H 2.041297 2.105120 3.052261 3.791776 4.279990 16 H 3.638522 2.105120 2.425200 5.348178 5.998205 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.028880 6.084767 4.774824 0.000000 15 H 4.774824 5.778305 4.753742 1.070000 0.000000 16 H 6.084767 7.144855 5.778305 1.070000 1.853294 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 0.275640 0.718973 0.000000 2 1 0 -0.067660 1.232567 -0.873651 3 1 0 -0.067660 1.232567 0.873651 4 6 0 -0.275640 -0.718973 0.000000 5 1 0 0.067660 -1.232567 -0.873651 6 1 0 0.067660 -1.232567 0.873651 7 6 0 1.815109 0.678538 0.000000 8 1 0 2.374255 1.590818 0.000000 9 6 0 -1.815109 -0.678538 0.000000 10 1 0 -2.374255 -1.590818 0.000000 11 6 0 -2.461659 0.512487 0.000000 12 1 0 -3.531290 0.540582 0.000000 13 1 0 -1.902513 1.424767 -0.000002 14 6 0 2.461659 -0.512487 0.000000 15 1 0 1.902513 -1.424767 -0.000001 16 1 0 3.531290 -0.540582 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3721197 1.8496109 1.6002823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8306125771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.672173065 A.U. after 11 cycles Convg = 0.7414D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17816 -11.17811 -11.16640 -11.16617 -11.15815 Alpha occ. eigenvalues -- -11.15811 -1.10302 -1.03842 -0.95584 -0.88785 Alpha occ. eigenvalues -- -0.77137 -0.72341 -0.66933 -0.63710 -0.62018 Alpha occ. eigenvalues -- -0.57221 -0.56710 -0.51924 -0.49224 -0.48474 Alpha occ. eigenvalues -- -0.46276 -0.36401 -0.34631 Alpha virt. eigenvalues -- 0.17961 0.19198 0.29035 0.29243 0.31552 Alpha virt. eigenvalues -- 0.32133 0.34264 0.35026 0.36946 0.38406 Alpha virt. eigenvalues -- 0.38799 0.39761 0.40588 0.51682 0.52662 Alpha virt. eigenvalues -- 0.57505 0.60623 0.90210 0.92925 0.93928 Alpha virt. eigenvalues -- 0.96615 0.98873 1.00348 1.06900 1.07463 Alpha virt. eigenvalues -- 1.08325 1.09226 1.10541 1.11894 1.12956 Alpha virt. eigenvalues -- 1.20496 1.24364 1.28019 1.32310 1.34553 Alpha virt. eigenvalues -- 1.37721 1.39343 1.40787 1.43609 1.46451 Alpha virt. eigenvalues -- 1.47133 1.53026 1.59954 1.63424 1.71943 Alpha virt. eigenvalues -- 1.75818 1.78508 2.01981 2.02080 2.20041 Alpha virt. eigenvalues -- 2.74643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455969 0.384013 0.384013 0.259059 -0.043946 -0.043946 2 H 0.384013 0.499330 -0.028435 -0.043946 -0.003118 0.003403 3 H 0.384013 -0.028435 0.499330 -0.043946 0.003403 -0.003118 4 C 0.259059 -0.043946 -0.043946 5.455969 0.384013 0.384013 5 H -0.043946 -0.003118 0.003403 0.384013 0.499330 -0.028435 6 H -0.043946 0.003403 -0.003118 0.384013 -0.028435 0.499330 7 C 0.283631 -0.043777 -0.043777 -0.075080 0.000532 0.000532 8 H -0.032329 -0.000469 -0.000469 0.002076 -0.000014 -0.000014 9 C -0.075080 0.000532 0.000532 0.283631 -0.043777 -0.043777 10 H 0.002076 -0.000014 -0.000014 -0.032329 -0.000469 -0.000469 11 C -0.021612 -0.001699 -0.001699 -0.080403 0.001147 0.001147 12 H 0.000239 0.000008 0.000008 0.002705 -0.000051 -0.000051 13 H -0.002932 -0.001100 -0.001100 -0.003129 0.000089 0.000089 14 C -0.080403 0.001147 0.001147 -0.021612 -0.001699 -0.001699 15 H -0.003129 0.000089 0.000089 -0.002932 -0.001100 -0.001100 16 H 0.002705 -0.000051 -0.000051 0.000239 0.000008 0.000008 7 8 9 10 11 12 1 C 0.283631 -0.032329 -0.075080 0.002076 -0.021612 0.000239 2 H -0.043777 -0.000469 0.000532 -0.000014 -0.001699 0.000008 3 H -0.043777 -0.000469 0.000532 -0.000014 -0.001699 0.000008 4 C -0.075080 0.002076 0.283631 -0.032329 -0.080403 0.002705 5 H 0.000532 -0.000014 -0.043777 -0.000469 0.001147 -0.000051 6 H 0.000532 -0.000014 -0.043777 -0.000469 0.001147 -0.000051 7 C 5.246505 0.401902 0.003788 -0.000034 0.000436 -0.000002 8 H 0.401902 0.446400 -0.000034 0.000000 0.000004 0.000000 9 C 0.003788 -0.000034 5.246505 0.401902 0.538526 -0.049160 10 H -0.000034 0.000000 0.401902 0.446400 -0.040039 -0.001507 11 C 0.000436 0.000004 0.538526 -0.040039 5.245182 0.394161 12 H -0.000002 0.000000 -0.049160 -0.001507 0.394161 0.460370 13 H 0.000346 0.000005 -0.052795 0.001822 0.403045 -0.019098 14 C 0.538526 -0.040039 0.000436 0.000004 -0.000045 0.000000 15 H -0.052795 0.001822 0.000346 0.000005 -0.000012 0.000000 16 H -0.049160 -0.001507 -0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.002932 -0.080403 -0.003129 0.002705 2 H -0.001100 0.001147 0.000089 -0.000051 3 H -0.001100 0.001147 0.000089 -0.000051 4 C -0.003129 -0.021612 -0.002932 0.000239 5 H 0.000089 -0.001699 -0.001100 0.000008 6 H 0.000089 -0.001699 -0.001100 0.000008 7 C 0.000346 0.538526 -0.052795 -0.049160 8 H 0.000005 -0.040039 0.001822 -0.001507 9 C -0.052795 0.000436 0.000346 -0.000002 10 H 0.001822 0.000004 0.000005 0.000000 11 C 0.403045 -0.000045 -0.000012 0.000000 12 H -0.019098 0.000000 0.000000 0.000000 13 H 0.459957 -0.000012 0.000000 0.000000 14 C -0.000012 5.245182 0.403045 0.394161 15 H 0.000000 0.403045 0.459957 -0.019098 16 H 0.000000 0.394161 -0.019098 0.460370 Mulliken atomic charges: 1 1 C -0.468328 2 H 0.234089 3 H 0.234089 4 C -0.468328 5 H 0.234089 6 H 0.234089 7 C -0.211571 8 H 0.222665 9 C -0.211571 10 H 0.222665 11 C -0.438137 12 H 0.212380 13 H 0.214815 14 C -0.438137 15 H 0.214815 16 H 0.212380 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000151 4 C -0.000151 7 C 0.011094 9 C 0.011094 11 C -0.010943 14 C -0.010943 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 766.7224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5781 YY= -35.9279 ZZ= -42.4650 XY= 0.6480 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4122 YY= 3.0624 ZZ= -3.4747 XY= 0.6480 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -764.3191 YYYY= -175.4966 ZZZZ= -56.5635 XXXY= 4.2173 XXXZ= 0.0001 YYYX= 6.0135 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -156.7328 XXZZ= -169.7869 YYZZ= -39.5829 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1365 N-N= 2.198306125771D+02 E-N=-9.777378442819D+02 KE= 2.311727340261D+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 -0.032594964 -0.021490211 0.007336224 2 1 -0.000492321 0.009029496 0.002444661 3 1 0.001777043 0.001664981 -0.009045406 4 6 0.032594948 0.021490261 -0.007336159 5 1 -0.001777056 -0.001664987 0.009045426 6 1 0.000492328 -0.009029484 -0.002444659 7 6 0.001095770 -0.042837696 0.027672976 8 1 0.000897658 0.003646336 -0.002159888 9 6 -0.001095760 0.042837695 -0.027672982 10 1 -0.000897638 -0.003646400 0.002159789 11 6 -0.006832552 -0.043060831 0.026250237 12 1 0.001192873 0.004056892 -0.002364648 13 1 0.011104781 0.003800750 -0.000242896 14 6 0.006832527 0.043060881 -0.026250163 15 1 -0.011104749 -0.003800840 0.000242761 16 1 -0.001192887 -0.004056844 0.002364726 ------------------------------------------------------------------- Cartesian Forces: Max 0.043060881 RMS 0.017230905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044490982 RMS 0.014549052 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-4.89048583D-02 EMin= 2.36824066D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.17387428 RMS(Int)= 0.00549692 Iteration 2 RMS(Cart)= 0.00724896 RMS(Int)= 0.00038998 Iteration 3 RMS(Cart)= 0.00003079 RMS(Int)= 0.00038987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R2 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R3 2.91018 0.00530 0.00000 0.01164 0.01164 2.92182 R4 2.91018 0.00423 0.00000 0.00928 0.00928 2.91946 R5 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R6 2.02201 0.00909 0.00000 0.01583 0.01583 2.03784 R7 2.91018 0.00423 0.00000 0.00928 0.00928 2.91946 R8 2.02201 0.00266 0.00000 0.00463 0.00463 2.02664 R9 2.56096 -0.03795 0.00000 -0.04733 -0.04733 2.51363 R10 2.02201 0.00266 0.00000 0.00463 0.00463 2.02664 R11 2.56096 -0.03795 0.00000 -0.04733 -0.04733 2.51363 R12 2.02201 0.00201 0.00000 0.00350 0.00350 2.02550 R13 2.02201 -0.00469 0.00000 -0.00817 -0.00817 2.01384 R14 2.02201 -0.00469 0.00000 -0.00817 -0.00817 2.01384 R15 2.02201 0.00201 0.00000 0.00350 0.00350 2.02550 A1 1.91063 0.00456 0.00000 -0.00923 -0.01054 1.90009 A2 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A3 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A4 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A5 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A6 1.91063 0.04005 0.00000 0.11582 0.11572 2.02635 A7 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A8 1.91063 -0.00925 0.00000 -0.01834 -0.01824 1.89240 A9 1.91063 0.04005 0.00000 0.11582 0.11572 2.02635 A10 1.91063 0.00456 0.00000 -0.00923 -0.01054 1.90009 A11 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A12 1.91063 -0.01305 0.00000 -0.03496 -0.03577 1.87486 A13 2.09440 -0.02570 0.00000 -0.07283 -0.07283 2.02157 A14 2.09440 0.04449 0.00000 0.12137 0.12137 2.21577 A15 2.09440 -0.01879 0.00000 -0.04854 -0.04854 2.04585 A16 2.09440 -0.02570 0.00000 -0.07283 -0.07283 2.02157 A17 2.09440 0.04449 0.00000 0.12137 0.12137 2.21577 A18 2.09440 -0.01879 0.00000 -0.04854 -0.04854 2.04585 A19 2.09440 -0.00131 0.00000 -0.00460 -0.00460 2.08979 A20 2.09440 0.01154 0.00000 0.04051 0.04051 2.13491 A21 2.09440 -0.01023 0.00000 -0.03591 -0.03591 2.05849 A22 2.09440 0.01154 0.00000 0.04051 0.04051 2.13491 A23 2.09440 -0.00131 0.00000 -0.00460 -0.00460 2.08979 A24 2.09440 -0.01023 0.00000 -0.03591 -0.03591 2.05849 D1 1.04720 0.00575 0.00000 0.03376 0.03400 1.08120 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00288 0.00000 0.01688 0.01700 -1.03020 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04720 -0.00575 0.00000 -0.03376 -0.03400 -1.08120 D6 1.04720 -0.00288 0.00000 -0.01688 -0.01700 1.03020 D7 -1.04720 0.00288 0.00000 0.01688 0.01700 -1.03020 D8 1.04720 -0.00288 0.00000 -0.01688 -0.01700 1.03020 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04720 -0.00520 0.00000 -0.02706 -0.02635 1.02085 D11 -2.09440 -0.00520 0.00000 -0.02706 -0.02635 -2.12074 D12 -1.04720 0.00520 0.00000 0.02706 0.02635 -1.02085 D13 2.09439 0.00520 0.00000 0.02706 0.02635 2.12074 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.04720 -0.00520 0.00000 -0.02706 -0.02635 1.02085 D19 -2.09439 -0.00520 0.00000 -0.02706 -0.02635 -2.12074 D20 -1.04720 0.00520 0.00000 0.02706 0.02635 -1.02085 D21 2.09440 0.00520 0.00000 0.02706 0.02635 2.12074 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.044491 0.000450 NO RMS Force 0.014549 0.000300 NO Maximum Displacement 0.588011 0.001800 NO RMS Displacement 0.173351 0.001200 NO Predicted change in Energy=-2.512018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.084751 -0.922093 -0.321905 2 1 0 -3.023283 0.061413 0.116083 3 1 0 -2.735506 -0.872465 -1.340955 4 6 0 -2.152076 -1.868385 0.468826 5 1 0 -2.501321 -1.918014 1.487875 6 1 0 -2.213543 -2.851892 0.030837 7 6 0 -4.577625 -1.317515 -0.363318 8 1 0 -5.220534 -0.658151 -0.912913 9 6 0 -0.659202 -1.472964 0.510238 10 1 0 -0.016292 -2.132328 1.059833 11 6 0 -0.097265 -0.410565 -0.059712 12 1 0 0.956980 -0.247063 0.043715 13 1 0 -0.659336 0.297195 -0.624358 14 6 0 -5.139562 -2.379915 0.206632 15 1 0 -4.577491 -3.087673 0.771280 16 1 0 -6.193806 -2.543417 0.103204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078377 0.000000 3 H 1.078377 1.754396 0.000000 4 C 1.546159 2.146521 2.146521 0.000000 5 H 2.146521 2.464221 3.024945 1.078377 0.000000 6 H 2.146521 3.024945 2.464221 1.078377 1.754396 7 C 1.544910 2.132427 2.132427 2.622825 2.845796 8 H 2.231709 2.530715 2.530715 3.576214 3.839943 9 C 2.622825 2.845795 2.845795 1.544910 2.132427 10 H 3.576214 3.839943 3.839943 2.231709 2.530715 11 C 3.042282 2.969049 2.969049 2.574265 3.232169 12 H 4.113992 3.992855 3.992855 3.532086 4.103354 13 H 2.731443 2.488392 2.488392 2.848343 3.572336 14 C 2.574265 3.232169 3.232168 3.042282 2.969049 15 H 2.848343 3.572336 3.572336 2.731443 2.488392 16 H 3.532086 4.103355 4.103354 4.113992 3.992855 6 7 8 9 10 6 H 0.000000 7 C 2.845795 0.000000 8 H 3.839943 1.072450 0.000000 9 C 2.132427 4.017624 4.847168 0.000000 10 H 2.530715 4.847168 5.757522 1.072450 0.000000 11 C 3.232169 4.581306 5.199725 1.330154 2.055337 12 H 4.103354 5.651849 6.264648 2.081471 2.352441 13 H 3.572336 4.245988 4.669098 2.102563 3.025324 14 C 2.969049 1.330154 2.055337 4.581306 5.199725 15 H 2.488392 2.102563 3.025324 4.245988 4.669098 16 H 3.992855 2.081471 2.352441 5.651849 6.264648 11 12 13 14 15 11 C 0.000000 12 H 1.071850 0.000000 13 H 1.065679 1.831670 0.000000 14 C 5.419782 6.460915 5.284873 0.000000 15 H 5.284873 6.263288 5.362562 1.065679 0.000000 16 H 6.460915 7.510694 6.263288 1.071850 1.831670 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 -0.369457 0.679083 0.000000 2 1 0 -0.069843 1.230130 0.877198 3 1 0 -0.069843 1.230129 -0.877198 4 6 0 0.369457 -0.679083 0.000000 5 1 0 0.069843 -1.230129 0.877198 6 1 0 0.069843 -1.230130 -0.877198 7 6 0 -1.912958 0.613122 0.000000 8 1 0 -2.420969 1.557618 0.000000 9 6 0 1.912958 -0.613122 0.000000 10 1 0 2.420969 -1.557618 0.000000 11 6 0 2.666500 0.483000 0.000000 12 1 0 3.734636 0.393858 0.000000 13 1 0 2.247164 1.462710 0.000001 14 6 0 -2.666500 -0.483000 0.000000 15 1 0 -2.247164 -1.462710 0.000001 16 1 0 -3.734636 -0.393858 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3832480 1.6044588 1.4309517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6496725203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686062414 A.U. after 12 cycles Convg = 0.6333D-08 -V/T = 2.0024 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 -0.008506872 -0.006903354 0.002744488 2 1 0.001150132 0.006326531 -0.001157391 3 1 0.001877700 0.003965447 -0.004841136 4 6 0.008506861 0.006903385 -0.002744445 5 1 -0.001877702 -0.003965450 0.004841142 6 1 -0.001150129 -0.006326527 0.001157390 7 6 0.006767761 -0.017570495 0.012598401 8 1 0.002654416 0.004783600 -0.002541809 9 6 -0.006767756 0.017570492 -0.012598406 10 1 -0.002654403 -0.004783643 0.002541743 11 6 -0.008885785 -0.019571648 0.010789387 12 1 0.000681469 0.002826308 -0.001676905 13 1 -0.000860379 0.004470896 -0.003035584 14 6 0.008885771 0.019571680 -0.010789339 15 1 0.000860395 -0.004470947 0.003035506 16 1 -0.000681479 -0.002826275 0.001676957 ------------------------------------------------------------------- Cartesian Forces: Max 0.019571680 RMS 0.007588889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017839709 RMS 0.005456537 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= -1.39D-02 DEPred=-2.51D-02 R= 5.53D-01 SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4465D-01 Trust test= 5.53D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01229 0.01229 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03670 Eigenvalues --- 0.03670 0.05255 0.05334 0.09707 0.09720 Eigenvalues --- 0.13088 0.13088 0.15427 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16121 0.21477 0.22000 Eigenvalues --- 0.22107 0.26128 0.28512 0.28519 0.36460 Eigenvalues --- 0.36872 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48607 Eigenvalues --- 0.50906 0.53930 RFO step: Lambda=-5.44932320D-03 EMin= 2.36824066D-03 Quartic linear search produced a step of -0.09826. Iteration 1 RMS(Cart)= 0.04144909 RMS(Int)= 0.00022060 Iteration 2 RMS(Cart)= 0.00016989 RMS(Int)= 0.00007105 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R2 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R3 2.92182 -0.00646 -0.00114 -0.01694 -0.01808 2.90373 R4 2.91946 -0.01784 -0.00091 -0.05278 -0.05370 2.86576 R5 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R6 2.03784 0.00537 -0.00156 0.01704 0.01548 2.05332 R7 2.91946 -0.01784 -0.00091 -0.05278 -0.05370 2.86576 R8 2.02664 0.00265 -0.00045 0.00756 0.00711 2.03374 R9 2.51363 -0.01624 0.00465 -0.03992 -0.03527 2.47836 R10 2.02664 0.00265 -0.00045 0.00756 0.00711 2.03374 R11 2.51363 -0.01624 0.00465 -0.03992 -0.03527 2.47836 R12 2.02550 0.00094 -0.00034 0.00318 0.00284 2.02834 R13 2.01384 0.00503 0.00080 0.00978 0.01058 2.02443 R14 2.01384 0.00503 0.00080 0.00978 0.01058 2.02443 R15 2.02550 0.00094 -0.00034 0.00318 0.00284 2.02834 A1 1.90009 -0.00377 0.00104 -0.02289 -0.02184 1.87825 A2 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A3 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A4 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A5 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A6 2.02635 -0.01227 -0.01137 -0.01837 -0.02960 1.99676 A7 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A8 1.89240 0.00436 0.00179 0.01520 0.01699 1.90939 A9 2.02635 -0.01227 -0.01137 -0.01837 -0.02960 1.99676 A10 1.90009 -0.00377 0.00104 -0.02289 -0.02184 1.87825 A11 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A12 1.87486 0.00370 0.00351 0.00461 0.00834 1.88320 A13 2.02157 -0.00452 0.00716 -0.04416 -0.03700 1.98456 A14 2.21577 -0.00195 -0.01193 0.02286 0.01093 2.22670 A15 2.04585 0.00646 0.00477 0.02130 0.02607 2.07192 A16 2.02157 -0.00452 0.00716 -0.04416 -0.03700 1.98456 A17 2.21577 -0.00195 -0.01193 0.02286 0.01093 2.22670 A18 2.04585 0.00646 0.00477 0.02130 0.02607 2.07192 A19 2.08979 0.00291 0.00045 0.01471 0.01516 2.10496 A20 2.13491 0.00071 -0.00398 0.01348 0.00950 2.14441 A21 2.05849 -0.00362 0.00353 -0.02820 -0.02467 2.03382 A22 2.13491 0.00071 -0.00398 0.01348 0.00950 2.14441 A23 2.08979 0.00291 0.00045 0.01471 0.01516 2.10496 A24 2.05849 -0.00362 0.00353 -0.02820 -0.02467 2.03382 D1 1.08120 -0.00035 -0.00334 0.01040 0.00690 1.08810 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.03020 -0.00017 -0.00167 0.00520 0.00345 -1.02675 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.08120 0.00035 0.00334 -0.01040 -0.00690 -1.08810 D6 1.03020 0.00017 0.00167 -0.00520 -0.00345 1.02675 D7 -1.03020 -0.00017 -0.00167 0.00520 0.00345 -1.02675 D8 1.03020 0.00017 0.00167 -0.00520 -0.00345 1.02675 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.02085 -0.00031 0.00259 -0.01099 -0.00848 1.01237 D11 -2.12074 -0.00031 0.00259 -0.01099 -0.00848 -2.12922 D12 -1.02085 0.00031 -0.00259 0.01099 0.00848 -1.01237 D13 2.12074 0.00031 -0.00259 0.01099 0.00848 2.12922 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.02085 -0.00031 0.00259 -0.01099 -0.00848 1.01237 D19 -2.12074 -0.00031 0.00259 -0.01099 -0.00848 -2.12922 D20 -1.02085 0.00031 -0.00259 0.01099 0.00848 -1.01237 D21 2.12074 0.00031 -0.00259 0.01099 0.00848 2.12922 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017840 0.000450 NO RMS Force 0.005457 0.000300 NO Maximum Displacement 0.122608 0.001800 NO RMS Displacement 0.041450 0.001200 NO Predicted change in Energy=-3.039308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070619 -0.916737 -0.322547 2 1 0 -3.006948 0.078991 0.107693 3 1 0 -2.719265 -0.854578 -1.348862 4 6 0 -2.166208 -1.873742 0.469468 5 1 0 -2.517561 -1.935901 1.495783 6 1 0 -2.229879 -2.869470 0.039228 7 6 0 -4.532646 -1.318296 -0.353934 8 1 0 -5.155653 -0.640547 -0.911382 9 6 0 -0.704181 -1.472183 0.500854 10 1 0 -0.081173 -2.149932 1.058302 11 6 0 -0.150181 -0.424673 -0.061121 12 1 0 0.904188 -0.247368 0.033484 13 1 0 -0.706735 0.292093 -0.630451 14 6 0 -5.086645 -2.365806 0.208041 15 1 0 -4.530092 -3.082572 0.777371 16 1 0 -6.141014 -2.543111 0.113436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086570 0.000000 3 H 1.086570 1.753814 0.000000 4 C 1.536590 2.156593 2.156593 0.000000 5 H 2.156593 2.495212 3.049910 1.086570 0.000000 6 H 2.156593 3.049910 2.495212 1.086570 1.753814 7 C 1.516495 2.119733 2.119732 2.566426 2.804185 8 H 2.184119 2.484589 2.484589 3.516291 3.798936 9 C 2.566426 2.804185 2.804185 1.516495 2.119733 10 H 3.516291 3.798936 3.798936 2.184119 2.484589 11 C 2.973118 2.905734 2.905734 2.538836 3.211269 12 H 4.046468 3.925430 3.925429 3.501785 4.086297 13 H 2.672830 2.425128 2.425128 2.833853 3.572663 14 C 2.538836 3.211269 3.211269 2.973118 2.905734 15 H 2.833853 3.572663 3.572662 2.672830 2.425128 16 H 3.501785 4.086297 4.086297 4.046468 3.925430 6 7 8 9 10 6 H 0.000000 7 C 2.804185 0.000000 8 H 3.798936 1.076211 0.000000 9 C 2.119733 3.925747 4.743589 0.000000 10 H 2.484589 4.743589 5.648738 1.076211 0.000000 11 C 3.211269 4.482220 5.081761 1.311491 2.057763 12 H 4.086297 5.554830 6.145651 2.074959 2.375066 13 H 3.572662 4.160217 4.554296 2.095835 3.034254 14 C 2.905734 1.311491 2.057763 4.482220 5.081761 15 H 2.425128 2.095835 3.034254 4.160217 4.554296 16 H 3.925429 2.074959 2.375066 5.554830 6.145651 11 12 13 14 15 11 C 0.000000 12 H 1.073350 0.000000 13 H 1.071281 1.823979 0.000000 14 C 5.311226 6.356755 5.191446 0.000000 15 H 5.191446 6.174394 5.290405 1.071281 0.000000 16 H 6.356755 7.410243 6.174394 1.073350 1.823979 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 -0.351873 0.682981 0.000000 2 1 0 -0.045593 1.246773 0.876907 3 1 0 -0.045593 1.246773 -0.876907 4 6 0 0.351873 -0.682981 0.000000 5 1 0 0.045593 -1.246773 0.876907 6 1 0 0.045593 -1.246773 -0.876907 7 6 0 -1.866489 0.607527 0.000000 8 1 0 -2.347686 1.570170 0.000000 9 6 0 1.866489 -0.607527 0.000000 10 1 0 2.347686 -1.570170 0.000000 11 6 0 2.613631 0.470336 0.000000 12 1 0 3.684203 0.393159 0.000000 13 1 0 2.205296 1.460742 0.000000 14 6 0 -2.613631 -0.470336 0.000000 15 1 0 -2.205296 -1.460742 0.000000 16 1 0 -3.684203 -0.393159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4083209 1.6738882 1.4863280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2401877933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688876804 A.U. after 10 cycles Convg = 0.6300D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002966879 -0.003652618 0.001755126 2 1 0.001182662 0.000117400 -0.001023529 3 1 0.000860669 0.001162380 0.000606838 4 6 0.002966879 0.003652614 -0.001755132 5 1 -0.000860657 -0.001162375 -0.000606841 6 1 -0.001182673 -0.000117406 0.001023529 7 6 0.003486144 0.006432767 -0.003434490 8 1 -0.000589615 0.000301654 -0.000309794 9 6 -0.003486145 -0.006432767 0.003434492 10 1 0.000589613 -0.000301649 0.000309801 11 6 0.002564373 0.003569896 -0.001781641 12 1 -0.000053278 0.001192628 -0.000774918 13 1 0.000182120 0.001007119 -0.000609524 14 6 -0.002564371 -0.003569901 0.001781633 15 1 -0.000182121 -0.001007115 0.000609529 16 1 0.000053277 -0.001192625 0.000774923 ------------------------------------------------------------------- Cartesian Forces: Max 0.006432767 RMS 0.002254142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007102648 RMS 0.001379483 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.81D-03 DEPred=-3.04D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3404D-01 Trust test= 9.26D-01 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03780 Eigenvalues --- 0.03780 0.05173 0.05226 0.09528 0.09661 Eigenvalues --- 0.12950 0.12950 0.14967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16308 0.22000 0.22016 Eigenvalues --- 0.22796 0.26548 0.28519 0.28556 0.36444 Eigenvalues --- 0.36925 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37304 0.44371 Eigenvalues --- 0.53930 0.61842 RFO step: Lambda=-3.62948657D-04 EMin= 2.36824066D-03 Quartic linear search produced a step of -0.05677. Iteration 1 RMS(Cart)= 0.00646638 RMS(Int)= 0.00003638 Iteration 2 RMS(Cart)= 0.00004715 RMS(Int)= 0.00001667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R2 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R3 2.90373 -0.00084 0.00103 -0.00438 -0.00336 2.90038 R4 2.86576 -0.00044 0.00305 -0.00654 -0.00349 2.86227 R5 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R6 2.05332 -0.00023 -0.00088 0.00100 0.00012 2.05344 R7 2.86576 -0.00044 0.00305 -0.00654 -0.00349 2.86227 R8 2.03374 0.00069 -0.00040 0.00241 0.00200 2.03575 R9 2.47836 0.00710 0.00200 0.00859 0.01059 2.48895 R10 2.03374 0.00069 -0.00040 0.00241 0.00200 2.03575 R11 2.47836 0.00710 0.00200 0.00859 0.01059 2.48895 R12 2.02834 0.00008 -0.00016 0.00048 0.00032 2.02865 R13 2.02443 0.00090 -0.00060 0.00320 0.00260 2.02702 R14 2.02443 0.00090 -0.00060 0.00320 0.00260 2.02702 R15 2.02834 0.00008 -0.00016 0.00048 0.00032 2.02865 A1 1.87825 -0.00066 0.00124 -0.01742 -0.01620 1.86205 A2 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A3 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A4 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A5 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A6 1.99676 0.00062 0.00168 0.00438 0.00602 2.00278 A7 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A8 1.90939 -0.00042 -0.00096 -0.00148 -0.00250 1.90689 A9 1.99676 0.00062 0.00168 0.00438 0.00602 2.00278 A10 1.87825 -0.00066 0.00124 -0.01742 -0.01620 1.86205 A11 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A12 1.88320 0.00041 -0.00047 0.00734 0.00685 1.89005 A13 1.98456 0.00104 0.00210 0.00031 0.00241 1.98697 A14 2.22670 -0.00160 -0.00062 -0.00448 -0.00510 2.22160 A15 2.07192 0.00056 -0.00148 0.00417 0.00269 2.07461 A16 1.98456 0.00104 0.00210 0.00031 0.00241 1.98697 A17 2.22670 -0.00160 -0.00062 -0.00448 -0.00510 2.22160 A18 2.07192 0.00056 -0.00148 0.00417 0.00269 2.07461 A19 2.10496 0.00140 -0.00086 0.00945 0.00859 2.11355 A20 2.14441 0.00009 -0.00054 0.00198 0.00144 2.14585 A21 2.03382 -0.00149 0.00140 -0.01144 -0.01003 2.02378 A22 2.14441 0.00009 -0.00054 0.00198 0.00144 2.14585 A23 2.10496 0.00140 -0.00086 0.00945 0.00859 2.11355 A24 2.03382 -0.00149 0.00140 -0.01144 -0.01003 2.02378 D1 1.08810 0.00129 -0.00039 0.02279 0.02238 1.11048 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.02675 0.00065 -0.00020 0.01140 0.01119 -1.01556 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.08810 -0.00129 0.00039 -0.02279 -0.02238 -1.11047 D6 1.02675 -0.00065 0.00020 -0.01140 -0.01119 1.01556 D7 -1.02675 0.00065 -0.00020 0.01140 0.01119 -1.01556 D8 1.02675 -0.00065 0.00020 -0.01140 -0.01119 1.01556 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.01237 -0.00017 0.00048 -0.00641 -0.00594 1.00643 D11 -2.12922 -0.00017 0.00048 -0.00641 -0.00594 -2.13517 D12 -1.01237 0.00017 -0.00048 0.00641 0.00594 -1.00643 D13 2.12922 0.00017 -0.00048 0.00641 0.00594 2.13517 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.01237 -0.00017 0.00048 -0.00641 -0.00594 1.00643 D19 -2.12922 -0.00017 0.00048 -0.00641 -0.00594 -2.13517 D20 -1.01237 0.00017 -0.00048 0.00641 0.00594 -1.00643 D21 2.12922 0.00017 -0.00048 0.00641 0.00594 2.13517 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.007103 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.018336 0.001800 NO RMS Displacement 0.006478 0.001200 NO Predicted change in Energy=-1.907487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071342 -0.918194 -0.321756 2 1 0 -2.998420 0.079361 0.102909 3 1 0 -2.712435 -0.848699 -1.345050 4 6 0 -2.165485 -1.872285 0.468677 5 1 0 -2.524392 -1.941780 1.491971 6 1 0 -2.238407 -2.869840 0.044011 7 6 0 -4.532832 -1.314423 -0.356453 8 1 0 -5.155108 -0.635055 -0.914794 9 6 0 -0.703995 -1.476056 0.503373 10 1 0 -0.081719 -2.155424 1.061715 11 6 0 -0.148954 -0.423654 -0.061531 12 1 0 0.904587 -0.237665 0.027345 13 1 0 -0.705939 0.294206 -0.631648 14 6 0 -5.087872 -2.366825 0.208452 15 1 0 -4.530887 -3.084685 0.778568 16 1 0 -6.141414 -2.552813 0.119576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086634 0.000000 3 H 1.086634 1.743465 0.000000 4 C 1.534813 2.153251 2.153251 0.000000 5 H 2.153251 2.497840 3.046125 1.086634 0.000000 6 H 2.153251 3.046125 2.497840 1.086634 1.743465 7 C 1.514646 2.123221 2.123221 2.568342 2.800728 8 H 2.184935 2.489461 2.489461 3.518889 3.797462 9 C 2.568342 2.800728 2.800728 1.514646 2.123221 10 H 3.518889 3.797462 3.797462 2.184935 2.489461 11 C 2.975338 2.898192 2.898192 2.538907 3.218816 12 H 4.048827 3.916590 3.916590 3.506008 4.099638 13 H 2.676019 2.416857 2.416857 2.834549 3.579966 14 C 2.538907 3.218816 3.218816 2.975338 2.898192 15 H 2.834549 3.579966 3.579966 2.676019 2.416857 16 H 3.506008 4.099638 4.099638 4.048827 3.916590 6 7 8 9 10 6 H 0.000000 7 C 2.800728 0.000000 8 H 3.797462 1.077272 0.000000 9 C 2.123221 3.927520 4.746671 0.000000 10 H 2.489461 4.746671 5.653087 1.077272 0.000000 11 C 3.218816 4.483172 5.082747 1.317094 2.065243 12 H 4.099638 5.556278 6.145360 2.085126 2.391760 13 H 3.579966 4.160351 4.553987 2.102880 3.042666 14 C 2.898192 1.317094 2.065243 4.483172 5.082747 15 H 2.416857 2.102880 3.042666 4.160351 4.553987 16 H 3.916590 2.085126 2.391760 5.556278 6.145360 11 12 13 14 15 11 C 0.000000 12 H 1.073517 0.000000 13 H 1.072654 1.819602 0.000000 14 C 5.314294 6.362051 5.195016 0.000000 15 H 5.195016 6.181766 5.294888 1.072654 0.000000 16 H 6.362051 7.417179 6.181766 1.073517 1.819602 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 -0.352635 -0.681587 0.000000 2 1 0 -0.037019 -1.248371 -0.871732 3 1 0 -0.037020 -1.248371 0.871732 4 6 0 0.352635 0.681587 0.000000 5 1 0 0.037019 1.248371 -0.871732 6 1 0 0.037020 1.248371 0.871732 7 6 0 -1.865716 -0.612746 0.000000 8 1 0 -2.345555 -1.577250 0.000000 9 6 0 1.865716 0.612746 0.000000 10 1 0 2.345555 1.577250 0.000000 11 6 0 2.615193 -0.470315 0.000000 12 1 0 3.686609 -0.403177 0.000000 13 1 0 2.206980 -1.462258 0.000000 14 6 0 -2.615193 0.470315 0.000000 15 1 0 -2.206980 1.462258 0.000000 16 1 0 -3.686609 0.403177 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3685756 1.6731554 1.4847557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0785300757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689061280 A.U. after 13 cycles Convg = 0.2169D-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 -0.000267175 -0.000677804 0.000381657 2 1 -0.000020823 0.000042232 0.000049548 3 1 0.000001173 -0.000029146 -0.000061814 4 6 0.000267177 0.000677796 -0.000381671 5 1 -0.000001170 0.000029147 0.000061816 6 1 0.000020820 -0.000042232 -0.000049547 7 6 -0.000152904 0.000282289 -0.000211130 8 1 -0.000244100 -0.000488611 0.000264965 9 6 0.000152902 -0.000282280 0.000211143 10 1 0.000244099 0.000488612 -0.000264964 11 6 -0.000440693 -0.000696222 0.000359199 12 1 -0.000091631 -0.000009131 -0.000012252 13 1 -0.000055036 -0.000117093 0.000064181 14 6 0.000440693 0.000696221 -0.000359199 15 1 0.000055035 0.000117096 -0.000064176 16 1 0.000091633 0.000009126 0.000012244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696222 RMS 0.000291507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001081017 RMS 0.000293412 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-04 DEPred=-1.91D-04 R= 9.67D-01 SS= 1.41D+00 RLast= 5.75D-02 DXNew= 8.4853D-01 1.7256D-01 Trust test= 9.67D-01 RLast= 5.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01266 0.01266 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03709 Eigenvalues --- 0.03709 0.04936 0.05218 0.09592 0.09725 Eigenvalues --- 0.13007 0.13007 0.14835 0.16000 0.16000 Eigenvalues --- 0.16000 0.16112 0.16609 0.21987 0.22000 Eigenvalues --- 0.22232 0.26668 0.28519 0.28574 0.36646 Eigenvalues --- 0.36914 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37434 0.43860 Eigenvalues --- 0.53930 0.68573 RFO step: Lambda=-1.90124441D-05 EMin= 2.36824066D-03 Quartic linear search produced a step of -0.03090. Iteration 1 RMS(Cart)= 0.00263453 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R2 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R3 2.90038 0.00002 0.00010 -0.00012 -0.00002 2.90036 R4 2.86227 -0.00034 0.00011 -0.00129 -0.00118 2.86108 R5 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R6 2.05344 0.00006 0.00000 0.00019 0.00019 2.05363 R7 2.86227 -0.00034 0.00011 -0.00129 -0.00118 2.86108 R8 2.03575 -0.00030 -0.00006 -0.00062 -0.00068 2.03507 R9 2.48895 -0.00108 -0.00033 -0.00120 -0.00153 2.48742 R10 2.03575 -0.00030 -0.00006 -0.00062 -0.00068 2.03507 R11 2.48895 -0.00108 -0.00033 -0.00120 -0.00153 2.48742 R12 2.02865 -0.00009 -0.00001 -0.00020 -0.00021 2.02844 R13 2.02702 -0.00008 -0.00008 -0.00006 -0.00014 2.02688 R14 2.02702 -0.00008 -0.00008 -0.00006 -0.00014 2.02688 R15 2.02865 -0.00009 -0.00001 -0.00020 -0.00021 2.02844 A1 1.86205 0.00004 0.00050 -0.00119 -0.00069 1.86135 A2 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A3 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A4 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A5 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A6 2.00278 0.00013 -0.00019 0.00159 0.00140 2.00418 A7 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A8 1.90689 -0.00003 0.00008 -0.00040 -0.00032 1.90656 A9 2.00278 0.00013 -0.00019 0.00159 0.00140 2.00418 A10 1.86205 0.00004 0.00050 -0.00119 -0.00069 1.86135 A11 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A12 1.89005 -0.00005 -0.00021 0.00011 -0.00010 1.88995 A13 1.98697 0.00092 -0.00007 0.00482 0.00475 1.99172 A14 2.22160 -0.00077 0.00016 -0.00326 -0.00311 2.21849 A15 2.07461 -0.00015 -0.00008 -0.00156 -0.00164 2.07297 A16 1.98697 0.00092 -0.00007 0.00482 0.00475 1.99172 A17 2.22160 -0.00077 0.00016 -0.00326 -0.00311 2.21849 A18 2.07461 -0.00015 -0.00008 -0.00156 -0.00164 2.07297 A19 2.11355 0.00009 -0.00027 0.00118 0.00091 2.11446 A20 2.14585 -0.00016 -0.00004 -0.00069 -0.00074 2.14512 A21 2.02378 0.00007 0.00031 -0.00049 -0.00018 2.02361 A22 2.14585 -0.00016 -0.00004 -0.00069 -0.00074 2.14512 A23 2.11355 0.00009 -0.00027 0.00118 0.00091 2.11446 A24 2.02378 0.00007 0.00031 -0.00049 -0.00018 2.02361 D1 1.11048 -0.00001 -0.00069 0.00188 0.00119 1.11167 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01556 0.00000 -0.00035 0.00094 0.00060 -1.01496 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11047 0.00001 0.00069 -0.00188 -0.00119 -1.11167 D6 1.01556 0.00000 0.00035 -0.00094 -0.00060 1.01496 D7 -1.01556 0.00000 -0.00035 0.00094 0.00060 -1.01496 D8 1.01556 0.00000 0.00035 -0.00094 -0.00060 1.01496 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 1.00643 0.00000 0.00018 -0.00065 -0.00046 1.00597 D11 -2.13517 0.00000 0.00018 -0.00065 -0.00046 -2.13563 D12 -1.00643 0.00000 -0.00018 0.00065 0.00046 -1.00597 D13 2.13517 0.00000 -0.00018 0.00065 0.00046 2.13563 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.00643 0.00000 0.00018 -0.00064 -0.00046 1.00597 D19 -2.13517 0.00000 0.00018 -0.00065 -0.00046 -2.13563 D20 -1.00643 0.00000 -0.00018 0.00065 0.00046 -1.00597 D21 2.13517 0.00000 -0.00018 0.00065 0.00046 2.13563 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.008636 0.001800 NO RMS Displacement 0.002635 0.001200 NO Predicted change in Energy=-9.698104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071304 -0.918171 -0.321763 2 1 0 -2.997647 0.079477 0.102814 3 1 0 -2.711710 -0.848429 -1.344906 4 6 0 -2.165523 -1.872308 0.468684 5 1 0 -2.525116 -1.942050 1.491826 6 1 0 -2.239179 -2.869956 0.044107 7 6 0 -4.532640 -1.312459 -0.357674 8 1 0 -5.157540 -0.635324 -0.915102 9 6 0 -0.704186 -1.478020 0.504595 10 1 0 -0.079287 -2.155155 1.062022 11 6 0 -0.151421 -0.425660 -0.060733 12 1 0 0.901731 -0.237416 0.026620 13 1 0 -0.710509 0.290824 -0.630383 14 6 0 -5.085406 -2.364819 0.207653 15 1 0 -4.526317 -3.081303 0.777303 16 1 0 -6.138558 -2.553063 0.120300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086734 0.000000 3 H 1.086734 1.743175 0.000000 4 C 1.534804 2.153080 2.153080 0.000000 5 H 2.153080 2.497841 3.045960 1.086734 0.000000 6 H 2.153080 3.045960 2.497841 1.086734 1.743175 7 C 1.514020 2.122672 2.122672 2.568958 2.801283 8 H 2.187335 2.492434 2.492434 3.520959 3.798748 9 C 2.568958 2.801283 2.801283 1.514020 2.122672 10 H 3.520959 3.798748 3.798748 2.187335 2.492434 11 C 2.972612 2.895327 2.895327 2.535681 3.216257 12 H 4.045962 3.912976 3.912976 3.503761 4.098279 13 H 2.670255 2.411067 2.411067 2.829161 3.575234 14 C 2.535681 3.216257 3.216257 2.972612 2.895327 15 H 2.829161 3.575234 3.575234 2.670255 2.411067 16 H 3.503761 4.098279 4.098279 4.045962 3.912976 6 7 8 9 10 6 H 0.000000 7 C 2.801283 0.000000 8 H 3.798748 1.076911 0.000000 9 C 2.122672 3.927847 4.749530 0.000000 10 H 2.492434 4.749530 5.657522 1.076911 0.000000 11 C 3.216257 4.479919 5.082827 1.316285 2.063234 12 H 4.098279 5.552999 6.144912 2.084833 2.390016 13 H 3.575234 4.153742 4.551362 2.101672 3.040640 14 C 2.895327 1.316285 2.063234 4.479919 5.082827 15 H 2.411067 2.101672 3.040640 4.153742 4.551362 16 H 3.912976 2.084833 2.390016 5.552999 6.144912 11 12 13 14 15 11 C 0.000000 12 H 1.073404 0.000000 13 H 1.072581 1.819344 0.000000 14 C 5.308161 6.356448 5.185987 0.000000 15 H 5.185987 6.173729 5.283295 1.072581 0.000000 16 H 6.356448 7.411928 6.173729 1.073404 1.819344 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 -0.353260 0.681258 0.000000 2 1 0 -0.037469 1.248358 0.871588 3 1 0 -0.037469 1.248358 -0.871588 4 6 0 0.353260 -0.681258 0.000000 5 1 0 0.037469 -1.248358 0.871588 6 1 0 0.037469 -1.248358 -0.871588 7 6 0 -1.865749 0.613170 0.000000 8 1 0 -2.349541 1.575293 0.000000 9 6 0 1.865749 -0.613170 0.000000 10 1 0 2.349541 -1.575293 0.000000 11 6 0 2.611920 0.471190 0.000000 12 1 0 3.683453 0.407849 0.000000 13 1 0 2.200403 1.461687 0.000000 14 6 0 -2.611920 -0.471190 0.000000 15 1 0 -2.200403 -1.461687 0.000000 16 1 0 -3.683453 -0.407849 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3654935 1.6757377 1.4867272 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1760294919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689070254 A.U. after 13 cycles Convg = 0.2080D-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 0.000160101 0.000168513 -0.000076385 2 1 -0.000003227 0.000009974 0.000043009 3 1 0.000010403 -0.000034270 -0.000026018 4 6 -0.000160103 -0.000168504 0.000076398 5 1 -0.000010406 0.000034268 0.000026016 6 1 0.000003231 -0.000009975 -0.000043010 7 6 0.000064622 0.000203280 -0.000117528 8 1 0.000056050 -0.000055536 0.000046663 9 6 -0.000064619 -0.000203288 0.000117514 10 1 -0.000056051 0.000055537 -0.000046661 11 6 0.000082852 0.000269230 -0.000156201 12 1 0.000004276 -0.000014398 0.000010078 13 1 0.000010297 -0.000031757 0.000022390 14 6 -0.000082851 -0.000269231 0.000156199 15 1 -0.000010297 0.000031757 -0.000022390 16 1 -0.000004276 0.000014401 -0.000010073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269231 RMS 0.000099413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000272401 RMS 0.000065402 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.97D-06 DEPred=-9.70D-06 R= 9.25D-01 SS= 1.41D+00 RLast= 9.62D-03 DXNew= 8.4853D-01 2.8872D-02 Trust test= 9.25D-01 RLast= 9.62D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01262 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03700 Eigenvalues --- 0.03700 0.05205 0.05216 0.09605 0.09717 Eigenvalues --- 0.13016 0.13016 0.14901 0.15814 0.16000 Eigenvalues --- 0.16000 0.16000 0.16185 0.21987 0.22000 Eigenvalues --- 0.23403 0.26586 0.28519 0.28655 0.36313 Eigenvalues --- 0.36909 0.37089 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37249 0.42219 Eigenvalues --- 0.53930 0.72880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.34668896D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93032 0.06968 Iteration 1 RMS(Cart)= 0.00036858 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R2 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R3 2.90036 -0.00007 0.00000 -0.00014 -0.00014 2.90022 R4 2.86108 0.00000 0.00008 0.00001 0.00009 2.86118 R5 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R6 2.05363 0.00003 -0.00001 0.00007 0.00006 2.05369 R7 2.86108 0.00000 0.00008 0.00001 0.00009 2.86118 R8 2.03507 -0.00009 0.00005 -0.00031 -0.00027 2.03480 R9 2.48742 0.00027 0.00011 0.00027 0.00038 2.48779 R10 2.03507 -0.00009 0.00005 -0.00031 -0.00027 2.03480 R11 2.48742 0.00027 0.00011 0.00027 0.00038 2.48779 R12 2.02844 0.00000 0.00001 -0.00002 0.00000 2.02844 R13 2.02688 -0.00004 0.00001 -0.00016 -0.00015 2.02674 R14 2.02688 -0.00004 0.00001 -0.00016 -0.00015 2.02674 R15 2.02844 0.00000 0.00001 -0.00002 0.00000 2.02844 A1 1.86135 0.00000 0.00005 0.00046 0.00051 1.86187 A2 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A3 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A4 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A5 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A6 2.00418 -0.00020 -0.00010 -0.00057 -0.00067 2.00351 A7 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A8 1.90656 0.00004 0.00002 0.00001 0.00003 1.90660 A9 2.00418 -0.00020 -0.00010 -0.00057 -0.00067 2.00351 A10 1.86135 0.00000 0.00005 0.00046 0.00051 1.86187 A11 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A12 1.88995 0.00006 0.00001 0.00008 0.00009 1.89004 A13 1.99172 0.00001 -0.00033 0.00042 0.00009 1.99181 A14 2.21849 -0.00002 0.00022 -0.00017 0.00004 2.21854 A15 2.07297 0.00001 0.00011 -0.00025 -0.00013 2.07283 A16 1.99172 0.00001 -0.00033 0.00042 0.00009 1.99181 A17 2.21849 -0.00002 0.00022 -0.00017 0.00004 2.21854 A18 2.07297 0.00001 0.00011 -0.00025 -0.00013 2.07283 A19 2.11446 -0.00002 -0.00006 -0.00009 -0.00015 2.11431 A20 2.14512 0.00000 0.00005 -0.00004 0.00001 2.14513 A21 2.02361 0.00002 0.00001 0.00013 0.00014 2.02375 A22 2.14512 0.00000 0.00005 -0.00004 0.00001 2.14513 A23 2.11446 -0.00002 -0.00006 -0.00009 -0.00015 2.11431 A24 2.02361 0.00002 0.00001 0.00013 0.00014 2.02375 D1 1.11167 -0.00004 -0.00008 -0.00057 -0.00065 1.11102 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -1.01496 -0.00002 -0.00004 -0.00028 -0.00033 -1.01529 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.11167 0.00004 0.00008 0.00057 0.00065 -1.11102 D6 1.01496 0.00002 0.00004 0.00028 0.00033 1.01529 D7 -1.01496 -0.00002 -0.00004 -0.00028 -0.00033 -1.01529 D8 1.01496 0.00002 0.00004 0.00028 0.00033 1.01529 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.00597 0.00003 0.00003 0.00032 0.00035 1.00631 D11 -2.13563 0.00003 0.00003 0.00032 0.00035 -2.13528 D12 -1.00597 -0.00003 -0.00003 -0.00032 -0.00035 -1.00631 D13 2.13563 -0.00003 -0.00003 -0.00032 -0.00035 2.13528 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 1.00597 0.00003 0.00003 0.00032 0.00035 1.00631 D19 -2.13563 0.00003 0.00003 0.00032 0.00035 -2.13528 D20 -1.00597 -0.00003 -0.00003 -0.00032 -0.00035 -1.00631 D21 2.13563 -0.00003 -0.00003 -0.00032 -0.00035 2.13528 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-3.726559D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5348 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.514 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,9) 1.514 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = -0.0001 ! ! R9 R(7,14) 1.3163 -DE/DX = 0.0003 ! ! R10 R(9,10) 1.0769 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.3163 -DE/DX = 0.0003 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0726 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6477 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2381 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.2861 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 109.2381 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.2861 -DE/DX = 0.0001 ! ! A6 A(4,1,7) 114.831 -DE/DX = -0.0002 ! ! A7 A(1,4,5) 109.2381 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.2381 -DE/DX = 0.0 ! ! A9 A(1,4,9) 114.831 -DE/DX = -0.0002 ! ! A10 A(5,4,6) 106.6477 -DE/DX = 0.0 ! ! A11 A(5,4,9) 108.2861 -DE/DX = 0.0001 ! ! A12 A(6,4,9) 108.2861 -DE/DX = 0.0001 ! ! A13 A(1,7,8) 114.1174 -DE/DX = 0.0 ! ! A14 A(1,7,14) 127.1103 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.7723 -DE/DX = 0.0 ! ! A16 A(4,9,10) 114.1174 -DE/DX = 0.0 ! ! A17 A(4,9,11) 127.1103 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.7723 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.1498 -DE/DX = 0.0 ! ! A20 A(9,11,13) 122.9061 -DE/DX = 0.0 ! ! A21 A(12,11,13) 115.9441 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.9061 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1498 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9441 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 63.694 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -58.153 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -63.694 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.153 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -58.153 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 58.153 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 57.6376 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) -122.3624 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -57.6376 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) 122.3624 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -180.0 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) 0.0 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 180.0 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 0.0 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 57.6376 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) -122.3624 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -57.6376 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) 122.3624 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) 0.0 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 180.0 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 180.0 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.0 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 180.0 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) 0.0 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071304 -0.918171 -0.321763 2 1 0 -2.997647 0.079477 0.102814 3 1 0 -2.711710 -0.848429 -1.344906 4 6 0 -2.165523 -1.872308 0.468684 5 1 0 -2.525116 -1.942050 1.491826 6 1 0 -2.239179 -2.869956 0.044107 7 6 0 -4.532640 -1.312459 -0.357674 8 1 0 -5.157540 -0.635324 -0.915102 9 6 0 -0.704186 -1.478020 0.504595 10 1 0 -0.079287 -2.155155 1.062022 11 6 0 -0.151421 -0.425660 -0.060733 12 1 0 0.901731 -0.237416 0.026620 13 1 0 -0.710509 0.290824 -0.630383 14 6 0 -5.085406 -2.364819 0.207653 15 1 0 -4.526317 -3.081303 0.777303 16 1 0 -6.138558 -2.553063 0.120300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086734 0.000000 3 H 1.086734 1.743175 0.000000 4 C 1.534804 2.153080 2.153080 0.000000 5 H 2.153080 2.497841 3.045960 1.086734 0.000000 6 H 2.153080 3.045960 2.497841 1.086734 1.743175 7 C 1.514020 2.122672 2.122672 2.568958 2.801283 8 H 2.187335 2.492434 2.492434 3.520959 3.798748 9 C 2.568958 2.801283 2.801283 1.514020 2.122672 10 H 3.520959 3.798748 3.798748 2.187335 2.492434 11 C 2.972612 2.895327 2.895327 2.535681 3.216257 12 H 4.045962 3.912976 3.912976 3.503761 4.098279 13 H 2.670255 2.411067 2.411067 2.829161 3.575234 14 C 2.535681 3.216257 3.216257 2.972612 2.895327 15 H 2.829161 3.575234 3.575234 2.670255 2.411067 16 H 3.503761 4.098279 4.098279 4.045962 3.912976 6 7 8 9 10 6 H 0.000000 7 C 2.801283 0.000000 8 H 3.798748 1.076911 0.000000 9 C 2.122672 3.927847 4.749530 0.000000 10 H 2.492434 4.749530 5.657522 1.076911 0.000000 11 C 3.216257 4.479919 5.082827 1.316285 2.063234 12 H 4.098279 5.552999 6.144912 2.084833 2.390016 13 H 3.575234 4.153742 4.551362 2.101672 3.040640 14 C 2.895327 1.316285 2.063234 4.479919 5.082827 15 H 2.411067 2.101672 3.040640 4.153742 4.551362 16 H 3.912976 2.084833 2.390016 5.552999 6.144912 11 12 13 14 15 11 C 0.000000 12 H 1.073404 0.000000 13 H 1.072581 1.819344 0.000000 14 C 5.308161 6.356448 5.185987 0.000000 15 H 5.185987 6.173729 5.283295 1.072581 0.000000 16 H 6.356448 7.411928 6.173729 1.073404 1.819344 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 -0.353260 0.681258 0.000000 2 1 0 -0.037469 1.248358 0.871588 3 1 0 -0.037469 1.248358 -0.871588 4 6 0 0.353260 -0.681258 0.000000 5 1 0 0.037469 -1.248358 0.871588 6 1 0 0.037469 -1.248358 -0.871588 7 6 0 -1.865749 0.613170 0.000000 8 1 0 -2.349541 1.575293 0.000000 9 6 0 1.865749 -0.613170 0.000000 10 1 0 2.349541 -1.575293 0.000000 11 6 0 2.611920 0.471190 0.000000 12 1 0 3.683453 0.407849 0.000000 13 1 0 2.200403 1.461687 0.000000 14 6 0 -2.611920 -0.471190 0.000000 15 1 0 -2.200403 -1.461687 0.000000 16 1 0 -3.683453 -0.407849 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3654935 1.6757377 1.4867272 ********************************************************************** 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 -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15611 Alpha occ. eigenvalues -- -11.15609 -1.10123 -1.05060 -0.97109 -0.88855 Alpha occ. eigenvalues -- -0.76699 -0.72462 -0.66167 -0.62853 -0.62769 Alpha occ. eigenvalues -- -0.57912 -0.57496 -0.51283 -0.49859 -0.48694 Alpha occ. eigenvalues -- -0.45710 -0.36703 -0.35817 Alpha virt. eigenvalues -- 0.19338 0.19662 0.27676 0.28658 0.30991 Alpha virt. eigenvalues -- 0.32066 0.33539 0.34755 0.36331 0.38516 Alpha virt. eigenvalues -- 0.38787 0.40726 0.40768 0.52222 0.52835 Alpha virt. eigenvalues -- 0.58776 0.63471 0.89146 0.89307 0.92642 Alpha virt. eigenvalues -- 0.95005 0.98930 0.99532 1.06346 1.08502 Alpha virt. eigenvalues -- 1.08910 1.09259 1.11359 1.12407 1.12945 Alpha virt. eigenvalues -- 1.19943 1.26721 1.27496 1.32668 1.34243 Alpha virt. eigenvalues -- 1.35920 1.39647 1.39902 1.43171 1.46092 Alpha virt. eigenvalues -- 1.48563 1.51020 1.51784 1.63350 1.65227 Alpha virt. eigenvalues -- 1.73440 1.75676 2.00398 2.02926 2.21532 Alpha virt. eigenvalues -- 2.71079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.432878 0.384232 0.384232 0.253865 -0.043993 -0.043993 2 H 0.384232 0.508727 -0.029593 -0.043993 -0.002970 0.003390 3 H 0.384232 -0.029593 0.508727 -0.043993 0.003390 -0.002970 4 C 0.253865 -0.043993 -0.043993 5.432878 0.384232 0.384232 5 H -0.043993 -0.002970 0.003390 0.384232 0.508727 -0.029593 6 H -0.043993 0.003390 -0.002970 0.384232 -0.029593 0.508727 7 C 0.277238 -0.048106 -0.048106 -0.068809 -0.000251 -0.000251 8 H -0.042508 -0.000714 -0.000714 0.002373 -0.000004 -0.000004 9 C -0.068809 -0.000251 -0.000251 0.277238 -0.048106 -0.048106 10 H 0.002373 -0.000004 -0.000004 -0.042508 -0.000714 -0.000714 11 C -0.005736 0.000901 0.000901 -0.070172 0.000963 0.000963 12 H 0.000056 -0.000017 -0.000017 0.002533 -0.000051 -0.000051 13 H 0.000775 0.000417 0.000417 -0.002798 0.000052 0.000052 14 C -0.070172 0.000963 0.000963 -0.005736 0.000901 0.000901 15 H -0.002798 0.000052 0.000052 0.000775 0.000417 0.000417 16 H 0.002533 -0.000051 -0.000051 0.000056 -0.000017 -0.000017 7 8 9 10 11 12 1 C 0.277238 -0.042508 -0.068809 0.002373 -0.005736 0.000056 2 H -0.048106 -0.000714 -0.000251 -0.000004 0.000901 -0.000017 3 H -0.048106 -0.000714 -0.000251 -0.000004 0.000901 -0.000017 4 C -0.068809 0.002373 0.277238 -0.042508 -0.070172 0.002533 5 H -0.000251 -0.000004 -0.048106 -0.000714 0.000963 -0.000051 6 H -0.000251 -0.000004 -0.048106 -0.000714 0.000963 -0.000051 7 C 5.232618 0.404357 0.003212 -0.000038 0.000025 0.000000 8 H 0.404357 0.462469 -0.000038 0.000000 0.000003 0.000000 9 C 0.003212 -0.000038 5.232618 0.404357 0.547277 -0.051212 10 H -0.000038 0.000000 0.404357 0.462469 -0.044723 -0.002739 11 C 0.000025 0.000003 0.547277 -0.044723 5.208879 0.397396 12 H 0.000000 0.000000 -0.051212 -0.002739 0.397396 0.465046 13 H 0.000024 0.000004 -0.051230 0.002248 0.399116 -0.022289 14 C 0.547277 -0.044723 0.000025 0.000003 -0.000006 0.000000 15 H -0.051230 0.002248 0.000024 0.000004 -0.000001 0.000000 16 H -0.051212 -0.002739 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000775 -0.070172 -0.002798 0.002533 2 H 0.000417 0.000963 0.000052 -0.000051 3 H 0.000417 0.000963 0.000052 -0.000051 4 C -0.002798 -0.005736 0.000775 0.000056 5 H 0.000052 0.000901 0.000417 -0.000017 6 H 0.000052 0.000901 0.000417 -0.000017 7 C 0.000024 0.547277 -0.051230 -0.051212 8 H 0.000004 -0.044723 0.002248 -0.002739 9 C -0.051230 0.000025 0.000024 0.000000 10 H 0.002248 0.000003 0.000004 0.000000 11 C 0.399116 -0.000006 -0.000001 0.000000 12 H -0.022289 0.000000 0.000000 0.000000 13 H 0.465878 -0.000001 0.000000 0.000000 14 C -0.000001 5.208879 0.399116 0.397396 15 H 0.000000 0.399116 0.465878 -0.022289 16 H 0.000000 0.397396 -0.022289 0.465046 Mulliken atomic charges: 1 1 C -0.460173 2 H 0.227018 3 H 0.227018 4 C -0.460173 5 H 0.227018 6 H 0.227018 7 C -0.196750 8 H 0.219992 9 C -0.196750 10 H 0.219992 11 C -0.435784 12 H 0.211345 13 H 0.207335 14 C -0.435784 15 H 0.207335 16 H 0.211345 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006138 4 C -0.006138 7 C 0.023242 9 C 0.023242 11 C -0.017104 14 C -0.017104 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.3269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3091 YY= -35.9376 ZZ= -42.4122 XY= -0.3905 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5772 YY= 2.9487 ZZ= -3.5259 XY= -0.3905 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.6969 YYYY= -164.3417 ZZZZ= -56.6980 XXXY= 0.1534 XXXZ= 0.0000 YYYX= -3.2436 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.3510 XXZZ= -184.6779 YYZZ= -37.7051 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1468 N-N= 2.171760294919D+02 E-N=-9.724985261262D+02 KE= 2.312762818468D+02 1|1|UNPC-CHWS-LAP18|FOpt|RHF|3-21G|C6H10|DM108|09-Dec-2010|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-3.0713035353,-0. 9181710557,-0.3217632951|H,-2.9976474281,0.0794765509,0.1028136073|H,- 2.7117102138,-0.8484290003,-1.3449056158|C,-2.1655230906,-1.8723079968 ,0.4686836926|H,-2.5251163979,-1.942050018,1.4918260254|H,-2.239179218 4,-2.86995561,0.0441068208|C,-4.5326403987,-1.3124587528,-0.3576741318 |H,-5.1575396754,-0.6353239905,-0.9151019984|C,-0.7041862304,-1.478020 2881,0.5045945469|H,-0.0792869459,-2.1551550752,1.0620223745|C,-0.1514 20816,-0.425659943,-0.0607325864|H,0.9017314055,-0.2374161067,0.026620 4692|H,-0.7105093405,0.290823946,-0.6303828538|C,-5.0854058016,-2.3648 191341,0.2076529452|H,-4.5263172772,-3.081303021,0.7773032155|H,-6.138 5580026,-2.5530630369,0.1202997867||Version=IA32W-G09RevB.01|State=1-A |HF=-231.6890703|RMSD=2.080e-009|RMSF=9.941e-005|Dipole=0.,0.,0.|Quadr upole=0.4826466,0.6337587,-1.1164053,-0.1843255,0.7312205,-2.1227851|P G=C01 [X(C6H10)]||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 09 14:53:03 2010.