Entering Link 1 = C:\G09W\l1.exe PID= 536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Dec-2009 ****************************************** %chk=C:\Documents and Settings\ggr07\My Documents\Module 3 (Physical)\GJF Input Files\Boat_TS_Opt&freq.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Boat_TS_Opt&freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.84732 0.94396 -1.06121 H 0.77987 1.84393 -0.47907 H 1.78193 0.73639 -1.54408 C -0.23635 0.08422 -1.18181 H -0.11058 -0.80228 -1.77776 C -1.47173 0.29385 -0.58355 H -1.65502 1.16131 0.0225 H -2.27819 -0.4018 -0.70781 C 1.39884 0.88315 1.07007 H 1.13717 1.88534 0.78631 H 2.43674 0.61563 1.03928 C 0.42762 -0.0288 1.4614 H 0.74848 -1.01835 1.7347 C -0.93064 0.25292 1.52306 H -1.30868 1.22365 1.26198 H -1.64163 -0.48774 1.83234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(2,10) 1.3155 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R9 R(7,15) 1.2885 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4559 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1262 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4179 calculate D2E/DX2 analytically ! ! A4 A(1,2,10) 122.054 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 117.8524 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 124.2954 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 117.8522 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 121.1263 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 121.4178 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 117.4559 calculate D2E/DX2 analytically ! ! A11 A(6,7,15) 122.4157 calculate D2E/DX2 analytically ! ! A12 A(10,9,11) 117.4559 calculate D2E/DX2 analytically ! ! A13 A(10,9,12) 121.1262 calculate D2E/DX2 analytically ! ! A14 A(11,9,12) 121.4179 calculate D2E/DX2 analytically ! ! A15 A(2,10,9) 106.9152 calculate D2E/DX2 analytically ! ! A16 A(9,12,13) 117.8524 calculate D2E/DX2 analytically ! ! A17 A(9,12,14) 124.2954 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 117.8522 calculate D2E/DX2 analytically ! ! A19 A(12,14,15) 121.1263 calculate D2E/DX2 analytically ! ! A20 A(12,14,16) 121.4178 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 117.4559 calculate D2E/DX2 analytically ! ! A22 A(7,15,14) 106.5441 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,10) -86.7855 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 93.2131 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 179.9994 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.002 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 179.9983 calculate D2E/DX2 analytically ! ! D7 D(1,2,10,9) -4.398 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,7) -0.003 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,8) -179.9987 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,7) 179.9972 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,8) 0.0015 calculate D2E/DX2 analytically ! ! D12 D(4,6,7,15) -82.4878 calculate D2E/DX2 analytically ! ! D13 D(8,6,7,15) 97.508 calculate D2E/DX2 analytically ! ! D14 D(6,7,15,14) -5.4168 calculate D2E/DX2 analytically ! ! D15 D(11,9,10,2) 96.3075 calculate D2E/DX2 analytically ! ! D16 D(12,9,10,2) -83.6938 calculate D2E/DX2 analytically ! ! D17 D(10,9,12,13) 179.9994 calculate D2E/DX2 analytically ! ! D18 D(10,9,12,14) -0.0003 calculate D2E/DX2 analytically ! ! D19 D(11,9,12,13) -0.002 calculate D2E/DX2 analytically ! ! D20 D(11,9,12,14) 179.9983 calculate D2E/DX2 analytically ! ! D21 D(9,12,14,15) -0.003 calculate D2E/DX2 analytically ! ! D22 D(9,12,14,16) -179.9987 calculate D2E/DX2 analytically ! ! D23 D(13,12,14,15) 179.9972 calculate D2E/DX2 analytically ! ! D24 D(13,12,14,16) 0.0015 calculate D2E/DX2 analytically ! ! D25 D(12,14,15,7) 94.4183 calculate D2E/DX2 analytically ! ! D26 D(16,14,15,7) -85.5858 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847320 0.943962 -1.061209 2 1 0 0.779872 1.843930 -0.479068 3 1 0 1.781931 0.736388 -1.544078 4 6 0 -0.236351 0.084223 -1.181813 5 1 0 -0.110584 -0.802279 -1.777761 6 6 0 -1.471734 0.293850 -0.583547 7 1 0 -1.655023 1.161312 0.022500 8 1 0 -2.278192 -0.401803 -0.707810 9 6 0 1.398835 0.883146 1.070071 10 1 0 1.137168 1.885338 0.786309 11 1 0 2.436735 0.615632 1.039277 12 6 0 0.427621 -0.028800 1.461401 13 1 0 0.748481 -1.018353 1.734696 14 6 0 -0.930637 0.252924 1.523057 15 1 0 -1.308676 1.223646 1.261977 16 1 0 -1.641627 -0.487742 1.832344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073956 0.000000 3 H 1.072263 1.834400 0.000000 4 C 1.388539 2.150146 2.151748 0.000000 5 H 2.116692 3.079276 2.450249 1.075573 0.000000 6 C 2.455365 2.735579 3.421227 1.388537 2.116689 7 H 2.735578 2.578032 3.800971 2.150144 3.079273 8 H 3.421228 3.800973 4.298770 2.151746 2.450244 9 C 2.202322 1.925111 2.646144 2.895358 3.637190 10 H 2.093686 1.315505 2.677034 3.000679 3.918498 11 H 2.654446 2.561110 2.667785 3.515826 4.054012 12 C 2.736051 2.719672 3.384165 2.727676 3.373441 13 H 3.417241 3.618619 3.859728 3.269800 3.622435 14 C 3.212024 3.076629 4.122995 2.797645 3.561087 15 H 3.181782 2.788910 4.202763 2.901771 3.844450 16 H 4.076430 4.079580 4.961801 3.374475 3.933939 6 7 8 9 10 6 C 0.000000 7 H 1.073955 0.000000 8 H 1.072264 1.834400 0.000000 9 C 3.364801 3.240499 4.281645 0.000000 10 H 3.348986 2.983948 4.373567 1.073956 0.000000 11 H 4.244200 4.251363 5.130109 1.072263 1.834400 12 C 2.809531 2.797178 3.487984 1.388539 2.150146 13 H 3.467777 3.668703 3.937856 2.116692 3.079276 14 C 2.175372 1.897782 2.687255 2.455365 2.735579 15 H 2.072937 1.288465 2.731685 2.735578 2.578032 16 H 2.544853 2.448488 2.620111 3.421228 3.800973 11 12 13 14 15 11 H 0.000000 12 C 2.151748 0.000000 13 H 2.450249 1.075573 0.000000 14 C 3.421227 1.388537 2.116689 0.000000 15 H 3.800971 2.150144 3.079273 1.073955 0.000000 16 H 4.298770 2.151746 2.450244 1.072264 1.834400 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 -0.508404 -1.517162 -0.193393 2 1 0 0.000805 -1.355394 -1.125015 3 1 0 -0.383923 -2.471774 0.278802 4 6 0 -1.297044 -0.525765 0.375129 5 1 0 -1.783028 -0.744335 1.309423 6 6 0 -1.499461 0.729284 -0.183363 7 1 0 -1.039722 1.003301 -1.114456 8 1 0 -2.119038 1.461226 0.296361 9 6 0 1.541146 -0.711657 -0.166366 10 1 0 1.241034 -0.919788 -1.176314 11 1 0 2.088710 -1.472988 0.353535 12 6 0 1.230298 0.498226 0.439932 13 1 0 1.556791 0.650993 1.453303 14 6 0 0.525605 1.523829 -0.176170 15 1 0 0.174804 1.427401 -1.186625 16 1 0 0.310730 2.440823 0.336372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166396 3.7805480 2.3479829 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 229.3815540614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.506848272 A.U. after 14 cycles Convg = 0.3162D-08 -V/T = 2.0009 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.49D-02 1.41D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.69D-03 2.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.64D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.00D-07 6.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.38D-10 4.07D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.11D-12 2.46D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17638 -11.17205 -11.16875 -11.16464 -11.16376 Alpha occ. eigenvalues -- -11.15714 -1.09978 -1.03301 -0.96841 -0.87178 Alpha occ. eigenvalues -- -0.81407 -0.71353 -0.67374 -0.66504 -0.63082 Alpha occ. eigenvalues -- -0.55497 -0.54781 -0.54310 -0.50337 -0.48106 Alpha occ. eigenvalues -- -0.45468 -0.30573 -0.27412 Alpha virt. eigenvalues -- 0.12476 0.17165 0.25601 0.27498 0.27894 Alpha virt. eigenvalues -- 0.31079 0.33707 0.35081 0.37791 0.38848 Alpha virt. eigenvalues -- 0.39977 0.47154 0.47989 0.49797 0.54763 Alpha virt. eigenvalues -- 0.60687 0.65737 0.82882 0.88889 0.93091 Alpha virt. eigenvalues -- 0.97114 0.97916 1.00219 1.02938 1.05007 Alpha virt. eigenvalues -- 1.05171 1.05876 1.08797 1.14911 1.17024 Alpha virt. eigenvalues -- 1.24429 1.28606 1.29213 1.32645 1.34408 Alpha virt. eigenvalues -- 1.37116 1.38779 1.39278 1.41806 1.44825 Alpha virt. eigenvalues -- 1.45963 1.58073 1.58688 1.68738 1.70904 Alpha virt. eigenvalues -- 1.75801 1.80221 2.01306 2.13002 2.54596 Alpha virt. eigenvalues -- 2.64994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.383625 0.417076 0.393979 0.450257 -0.037674 -0.089665 2 H 0.417076 0.520562 -0.022317 -0.057551 0.001928 0.002436 3 H 0.393979 -0.022317 0.449741 -0.041869 -0.001570 0.002319 4 C 0.450257 -0.057551 -0.041869 5.259671 0.406534 0.434525 5 H -0.037674 0.001928 -0.001570 0.406534 0.450079 -0.038401 6 C -0.089665 0.002436 0.002319 0.434525 -0.038401 5.388790 7 H 0.002733 0.000337 0.000004 -0.057389 0.001902 0.418537 8 H 0.002297 0.000014 -0.000041 -0.042352 -0.001543 0.393677 9 C 0.005921 -0.051802 -0.002101 -0.018205 0.000070 -0.011259 10 H -0.051495 -0.017374 0.000944 0.003231 -0.000057 0.000118 11 H -0.001082 0.001006 -0.000812 0.000398 0.000007 -0.000004 12 C -0.031231 -0.001220 0.000797 -0.080362 -0.000155 -0.023245 13 H 0.000012 -0.000085 0.000010 0.000249 -0.000086 0.000026 14 C -0.017358 0.001186 0.000038 -0.027391 0.000138 0.006955 15 H 0.000421 -0.000717 -0.000005 0.003542 -0.000079 -0.056947 16 H 0.000033 -0.000006 -0.000001 0.000528 0.000004 -0.003522 7 8 9 10 11 12 1 C 0.002733 0.002297 0.005921 -0.051495 -0.001082 -0.031231 2 H 0.000337 0.000014 -0.051802 -0.017374 0.001006 -0.001220 3 H 0.000004 -0.000041 -0.002101 0.000944 -0.000812 0.000797 4 C -0.057389 -0.042352 -0.018205 0.003231 0.000398 -0.080362 5 H 0.001902 -0.001543 0.000070 -0.000057 0.000007 -0.000155 6 C 0.418537 0.393677 -0.011259 0.000118 -0.000004 -0.023245 7 H 0.518092 -0.022031 0.000644 -0.000416 -0.000003 0.000517 8 H -0.022031 0.450076 0.000004 -0.000002 0.000000 0.000693 9 C 0.000644 0.000004 5.418678 0.411539 0.391857 0.438480 10 H -0.000416 -0.000002 0.411539 0.496799 -0.020521 -0.056732 11 H -0.000003 0.000000 0.391857 -0.020521 0.439352 -0.041980 12 C 0.000517 0.000693 0.438480 -0.056732 -0.041980 5.258276 13 H -0.000078 0.000013 -0.036849 0.001804 -0.001359 0.406184 14 C -0.056466 -0.001371 -0.093217 0.003243 0.002310 0.433896 15 H -0.018871 0.001249 0.003001 0.000550 0.000012 -0.056802 16 H 0.000368 -0.000913 0.002284 0.000001 -0.000040 -0.041148 13 14 15 16 1 C 0.000012 -0.017358 0.000421 0.000033 2 H -0.000085 0.001186 -0.000717 -0.000006 3 H 0.000010 0.000038 -0.000005 -0.000001 4 C 0.000249 -0.027391 0.003542 0.000528 5 H -0.000086 0.000138 -0.000079 0.000004 6 C 0.000026 0.006955 -0.056947 -0.003522 7 H -0.000078 -0.056466 -0.018871 0.000368 8 H 0.000013 -0.001371 0.001249 -0.000913 9 C -0.036849 -0.093217 0.003001 0.002284 10 H 0.001804 0.003243 0.000550 0.000001 11 H -0.001359 0.002310 0.000012 -0.000040 12 C 0.406184 0.433896 -0.056802 -0.041148 13 H 0.441615 -0.036842 0.001828 -0.001343 14 C -0.036842 5.451238 0.412625 0.392444 15 H 0.001828 0.412625 0.504886 -0.020338 16 H -0.001343 0.392444 -0.020338 0.437631 Mulliken atomic charges: 1 1 C -0.427849 2 H 0.206528 3 H 0.220884 4 C -0.233818 5 H 0.218902 6 C -0.424342 7 H 0.212120 8 H 0.220233 9 C -0.459046 10 H 0.228366 11 H 0.230858 12 C -0.205968 13 H 0.224900 14 C -0.471428 15 H 0.225646 16 H 0.234016 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000438 4 C -0.014916 6 C 0.008010 9 C 0.000178 12 C 0.018932 14 C -0.011766 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.794435 2 H 0.262662 3 H 0.546627 4 C -0.564951 5 H 0.524495 6 C -0.795534 7 H 0.256684 8 H 0.562212 9 C -0.837878 10 H 0.290976 11 H 0.557098 12 C -0.520921 13 H 0.510308 14 C -0.824930 15 H 0.290542 16 H 0.537044 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014854 2 H 0.000000 3 H 0.000000 4 C -0.040456 5 H 0.000000 6 C 0.023362 7 H 0.000000 8 H 0.000000 9 C 0.010196 10 H 0.000000 11 H 0.000000 12 C -0.010613 13 H 0.000000 14 C 0.002657 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1797 Y= 0.0706 Z= 0.3104 Tot= 0.3656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7924 YY= -36.8970 ZZ= -37.6217 XY= -4.1697 XZ= -0.6149 YZ= -0.2166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3553 YY= 2.5400 ZZ= 1.8153 XY= -4.1697 XZ= -0.6149 YZ= -0.2166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2151 YYY= 0.0231 ZZZ= 0.3098 XYY= -0.2408 XXY= -0.9655 XXZ= 8.5839 XZZ= 1.2187 YZZ= 0.4753 YYZ= 3.5217 XYZ= 2.6437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -414.5353 YYYY= -317.6276 ZZZZ= -87.9880 XXXY= -20.1585 XXXZ= -3.0791 YYYX= -15.7523 YYYZ= -0.8871 ZZZX= -0.7726 ZZZY= -0.2321 XXYY= -121.5910 XXZZ= -78.4768 YYZZ= -70.2853 XXYZ= -0.5962 YYXZ= -0.9196 ZZXY= -1.3867 N-N= 2.293815540614D+02 E-N=-9.968083558195D+02 KE= 2.313070131366D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.954 -5.741 77.949 -1.559 -0.295 42.183 Calling FoFJK, ICntrl= 100147 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 -0.011131552 -0.016772822 0.009898133 2 1 -0.016382714 0.004484423 -0.062521132 3 1 -0.001635257 0.002193009 -0.002980116 4 6 -0.008662845 0.026873396 -0.030664986 5 1 0.001197068 -0.001859902 0.003590630 6 6 0.021915179 -0.007382853 0.008774471 7 1 -0.018293524 0.004555862 -0.066631514 8 1 -0.000088481 0.000878394 -0.001588624 9 6 -0.017854905 -0.024519257 -0.007394667 10 1 0.013773044 -0.001982585 0.054166742 11 1 -0.000217266 0.001544683 0.003621314 12 6 0.003598421 0.024912783 0.044888102 13 1 -0.000707633 -0.000809446 -0.005650144 14 6 0.018676362 -0.014341323 -0.012415194 15 1 0.015000350 -0.001018522 0.058144499 16 1 0.000813754 0.003244161 0.006762488 ------------------------------------------------------------------- Cartesian Forces: Max 0.066631514 RMS 0.021915763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074463852 RMS 0.018430364 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.11215 0.00058 0.00356 0.01698 0.02218 Eigenvalues --- 0.02409 0.02851 0.03042 0.03070 0.03404 Eigenvalues --- 0.03725 0.04329 0.06194 0.07477 0.07854 Eigenvalues --- 0.10007 0.11084 0.11478 0.11907 0.12303 Eigenvalues --- 0.12599 0.12722 0.15365 0.16215 0.19073 Eigenvalues --- 0.20825 0.21541 0.35526 0.38905 0.38977 Eigenvalues --- 0.39222 0.39606 0.40039 0.40331 0.40578 Eigenvalues --- 0.40598 0.40951 0.41944 0.47698 0.47925 Eigenvalues --- 0.54699 0.982691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.28288 0.26475 -0.26186 -0.24998 0.22198 D18 D3 D23 D10 D4 1 -0.21657 0.21502 -0.21269 0.20574 0.19879 RFO step: Lambda0=1.204139343D-05 Lambda=-6.19916440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.03162539 RMS(Int)= 0.00052339 Iteration 2 RMS(Cart)= 0.00075468 RMS(Int)= 0.00016087 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00016087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02948 0.00099 0.00000 -0.01009 -0.00997 2.01951 R2 2.02628 -0.00051 0.00000 -0.00058 -0.00058 2.02570 R3 2.62396 -0.01998 0.00000 -0.01394 -0.01390 2.61006 R4 2.48594 0.07069 0.00000 0.17211 0.17215 2.65810 R5 2.03254 -0.00032 0.00000 -0.00037 -0.00037 2.03217 R6 2.62395 -0.01353 0.00000 -0.01195 -0.01201 2.61195 R7 2.02948 0.00316 0.00000 -0.00893 -0.00904 2.02044 R8 2.02628 -0.00032 0.00000 -0.00029 -0.00029 2.02600 R9 2.43485 0.07446 0.00000 0.18025 0.18020 2.61505 R10 2.02948 0.00982 0.00000 -0.00242 -0.00250 2.02698 R11 2.02628 -0.00070 0.00000 -0.00040 -0.00040 2.02588 R12 2.62396 -0.02035 0.00000 -0.01260 -0.01263 2.61133 R13 2.03254 -0.00090 0.00000 -0.00051 -0.00051 2.03203 R14 2.62395 -0.01942 0.00000 -0.01437 -0.01433 2.60962 R15 2.02948 0.00818 0.00000 -0.00302 -0.00294 2.02654 R16 2.02628 -0.00083 0.00000 -0.00063 -0.00063 2.02566 A1 2.04999 0.00025 0.00000 -0.00169 -0.00198 2.04801 A2 2.11405 -0.00071 0.00000 -0.00220 -0.00225 2.11180 A3 2.11914 0.00046 0.00000 0.00389 0.00360 2.12274 A4 2.13024 0.03221 0.00000 -0.06286 -0.06274 2.06750 A5 2.05691 0.00416 0.00000 0.00370 0.00353 2.06044 A6 2.16936 -0.00819 0.00000 -0.00645 -0.00664 2.16272 A7 2.05691 0.00404 0.00000 0.00275 0.00258 2.05949 A8 2.11405 0.00229 0.00000 0.00425 0.00384 2.11789 A9 2.11914 -0.00151 0.00000 -0.00038 -0.00052 2.11862 A10 2.04999 -0.00078 0.00000 -0.00386 -0.00400 2.04599 A11 2.13656 0.03387 0.00000 -0.05263 -0.05280 2.08376 A12 2.04999 -0.00115 0.00000 -0.00274 -0.00303 2.04696 A13 2.11405 0.00181 0.00000 0.00228 0.00178 2.11583 A14 2.11914 -0.00066 0.00000 0.00046 0.00016 2.11930 A15 1.86602 0.05471 0.00000 0.00190 0.00176 1.86778 A16 2.05691 0.00346 0.00000 0.00320 0.00298 2.05989 A17 2.16936 -0.00726 0.00000 -0.00711 -0.00733 2.16204 A18 2.05691 0.00380 0.00000 0.00392 0.00371 2.06062 A19 2.11405 -0.00136 0.00000 -0.00374 -0.00390 2.11015 A20 2.11914 0.00139 0.00000 0.00496 0.00464 2.12378 A21 2.04999 -0.00002 0.00000 -0.00122 -0.00155 2.04844 A22 1.85954 0.05196 0.00000 -0.00425 -0.00414 1.85541 D1 -1.51469 -0.00660 0.00000 -0.02115 -0.02115 -1.53584 D2 1.62688 -0.00009 0.00000 0.01652 0.01647 1.64334 D3 3.14158 -0.00139 0.00000 -0.01018 -0.01025 3.13134 D4 0.00000 -0.01156 0.00000 -0.04600 -0.04608 -0.04609 D5 -0.00003 0.00538 0.00000 0.02899 0.02899 0.02896 D6 3.14156 -0.00479 0.00000 -0.00684 -0.00685 3.13472 D7 -0.07676 -0.00848 0.00000 -0.00132 -0.00160 -0.07836 D8 -0.00005 0.01309 0.00000 0.04996 0.04991 0.04985 D9 -3.14157 0.00370 0.00000 0.00907 0.00904 -3.13253 D10 3.14154 0.00291 0.00000 0.01413 0.01409 -3.12755 D11 0.00003 -0.00647 0.00000 -0.02676 -0.02678 -0.02675 D12 -1.43968 -0.00876 0.00000 -0.03596 -0.03591 -1.47560 D13 1.70184 0.00027 0.00000 0.00337 0.00332 1.70515 D14 -0.09454 -0.01005 0.00000 -0.00374 -0.00396 -0.09850 D15 1.68088 0.00119 0.00000 0.00933 0.00917 1.69005 D16 -1.46073 -0.01054 0.00000 -0.04032 -0.04036 -1.50109 D17 3.14158 0.00342 0.00000 0.02009 0.02000 -3.12160 D18 0.00000 0.01543 0.00000 0.05924 0.05913 0.05912 D19 -0.00003 -0.00878 0.00000 -0.03153 -0.03159 -0.03162 D20 3.14156 0.00323 0.00000 0.00762 0.00754 -3.13408 D21 -0.00005 -0.01489 0.00000 -0.04960 -0.04973 -0.04979 D22 -3.14157 -0.00430 0.00000 -0.00547 -0.00551 3.13611 D23 3.14154 -0.00287 0.00000 -0.01046 -0.01059 3.13096 D24 0.00003 0.00771 0.00000 0.03367 0.03364 0.03367 D25 1.64791 0.00030 0.00000 0.01651 0.01639 1.66430 D26 -1.49375 -0.00988 0.00000 -0.02593 -0.02599 -1.51974 Item Value Threshold Converged? Maximum Force 0.074464 0.000450 NO RMS Force 0.018430 0.000300 NO Maximum Displacement 0.102951 0.001800 NO RMS Displacement 0.031700 0.001200 NO Predicted change in Energy=-2.441949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837011 0.953075 -1.082617 2 1 0 0.749897 1.865543 -0.533177 3 1 0 1.775219 0.754390 -1.561553 4 6 0 -0.235201 0.090987 -1.204441 5 1 0 -0.097775 -0.809468 -1.776045 6 6 0 -1.462106 0.296225 -0.601938 7 1 0 -1.661189 1.178629 -0.031979 8 1 0 -2.265086 -0.404724 -0.717333 9 6 0 1.391415 0.863778 1.078356 10 1 0 1.134194 1.872525 0.819894 11 1 0 2.429511 0.597945 1.047067 12 6 0 0.429074 -0.037298 1.492468 13 1 0 0.746869 -1.029960 1.756866 14 6 0 -0.921084 0.248046 1.544296 15 1 0 -1.287161 1.225852 1.299503 16 1 0 -1.638450 -0.480170 1.866977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068678 0.000000 3 H 1.071955 1.828525 0.000000 4 C 1.381186 2.137770 2.146955 0.000000 5 H 2.112161 3.069031 2.449442 1.075377 0.000000 6 C 2.438944 2.713014 3.407499 1.382183 2.112459 7 H 2.719507 2.556636 3.785297 2.142679 3.072223 8 H 3.405886 3.778644 4.287227 2.145563 2.445798 9 C 2.232744 2.003027 2.669905 2.907619 3.628367 10 H 2.133836 1.406604 2.707846 3.024409 3.930615 11 H 2.682859 2.631555 2.693970 3.525193 4.042023 12 C 2.788963 2.797672 3.430148 2.780473 3.399557 13 H 3.464567 3.691645 3.905549 3.315166 3.639162 14 C 3.238617 3.118391 4.143999 2.837368 3.580620 15 H 3.203282 2.813810 4.217355 2.943514 3.875069 16 H 4.108796 4.119139 4.993204 3.424753 3.969096 6 7 8 9 10 6 C 0.000000 7 H 1.069170 0.000000 8 H 1.072111 1.827951 0.000000 9 C 3.359775 3.263490 4.266567 0.000000 10 H 3.353670 3.003556 4.370816 1.072630 0.000000 11 H 4.237327 4.270289 5.114460 1.072049 1.831395 12 C 2.841537 2.858604 3.503815 1.381856 2.144055 13 H 3.493179 3.725128 3.947716 2.112359 3.074469 14 C 2.213899 1.974432 2.710612 2.438007 2.718061 15 H 2.123745 1.383825 2.771776 2.711968 2.551700 16 H 2.594114 2.521540 2.660268 3.407081 3.784060 11 12 13 14 15 11 H 0.000000 12 C 2.145615 0.000000 13 H 2.446462 1.075304 0.000000 14 C 3.405312 1.380954 2.112003 0.000000 15 H 3.777783 2.139683 3.071669 1.072399 0.000000 16 H 4.287527 2.147335 2.450335 1.071931 1.831922 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 0.779914 -1.413788 0.195210 2 1 0 0.295896 -1.341875 1.145276 3 1 0 0.807668 -2.378431 -0.271461 4 6 0 1.383267 -0.312967 -0.380841 5 1 0 1.864917 -0.441032 -1.333757 6 6 0 1.370049 0.952594 0.174684 7 1 0 0.917313 1.138010 1.125355 8 1 0 1.845319 1.781129 -0.312216 9 6 0 -1.402722 -0.944677 0.160874 10 1 0 -1.088860 -1.096746 1.175222 11 1 0 -1.819098 -1.786479 -0.356127 12 6 0 -1.328118 0.300788 -0.433079 13 1 0 -1.674222 0.398794 -1.446432 14 6 0 -0.794749 1.416212 0.182046 15 1 0 -0.444776 1.372251 1.194778 16 1 0 -0.749993 2.365404 -0.314006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429305 3.6809139 2.3177325 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 228.6131268191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.531442494 A.U. after 15 cycles Convg = 0.3526D-08 -V/T = 2.0009 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 -0.003561546 -0.014666472 0.013077803 2 1 -0.013323547 0.007068863 -0.049302415 3 1 -0.001359335 0.001944164 -0.002823377 4 6 -0.008008776 0.019564366 -0.025335647 5 1 0.000941519 -0.001446658 0.002853405 6 6 0.016361206 -0.008719615 0.012512407 7 1 -0.014924414 0.006209233 -0.052563845 8 1 -0.000348445 0.000896745 -0.001463644 9 6 -0.012122077 -0.017423530 -0.012425535 10 1 0.011202617 -0.002004093 0.044432552 11 1 0.000023312 0.001365425 0.003018895 12 6 0.003586223 0.017730539 0.035119750 13 1 -0.000547054 -0.000732386 -0.004233794 14 6 0.009936415 -0.011495720 -0.015366139 15 1 0.011472491 -0.000803418 0.046986428 16 1 0.000671410 0.002512558 0.005513156 ------------------------------------------------------------------- Cartesian Forces: Max 0.052563845 RMS 0.017583939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054144892 RMS 0.012189117 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.11214 0.00060 0.00355 0.01915 0.02218 Eigenvalues --- 0.02407 0.02852 0.03042 0.03070 0.03403 Eigenvalues --- 0.03729 0.04328 0.06187 0.07002 0.07858 Eigenvalues --- 0.09999 0.11076 0.11472 0.11898 0.12293 Eigenvalues --- 0.12589 0.12715 0.15359 0.16208 0.19070 Eigenvalues --- 0.20822 0.21531 0.35522 0.38912 0.38977 Eigenvalues --- 0.39222 0.39603 0.40038 0.40331 0.40578 Eigenvalues --- 0.40597 0.40949 0.41946 0.47694 0.47925 Eigenvalues --- 0.54718 0.974441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.28189 0.26550 -0.26085 -0.25055 0.22177 D18 D3 D23 D10 D4 1 -0.21612 0.21551 -0.21298 0.20633 0.19906 RFO step: Lambda0=2.704197626D-06 Lambda=-4.53583597D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.02675541 RMS(Int)= 0.00061345 Iteration 2 RMS(Cart)= 0.00081411 RMS(Int)= 0.00019862 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00019862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01951 0.00098 0.00000 -0.00530 -0.00518 2.01433 R2 2.02570 -0.00029 0.00000 -0.00040 -0.00040 2.02530 R3 2.61006 -0.01161 0.00000 -0.00739 -0.00734 2.60273 R4 2.65810 0.05139 0.00000 0.16267 0.16273 2.82083 R5 2.03217 -0.00019 0.00000 -0.00031 -0.00031 2.03186 R6 2.61195 -0.00786 0.00000 -0.00661 -0.00666 2.60528 R7 2.02044 0.00225 0.00000 -0.00544 -0.00556 2.01488 R8 2.02600 -0.00017 0.00000 -0.00023 -0.00023 2.02576 R9 2.61505 0.05414 0.00000 0.16844 0.16838 2.78343 R10 2.02698 0.00579 0.00000 -0.00289 -0.00297 2.02400 R11 2.02588 -0.00040 0.00000 -0.00024 -0.00024 2.02564 R12 2.61133 -0.01186 0.00000 -0.00668 -0.00670 2.60463 R13 2.03203 -0.00053 0.00000 -0.00030 -0.00030 2.03173 R14 2.60962 -0.01120 0.00000 -0.00729 -0.00725 2.60238 R15 2.02654 0.00487 0.00000 -0.00276 -0.00268 2.02386 R16 2.02566 -0.00050 0.00000 -0.00037 -0.00037 2.02528 A1 2.04801 -0.00002 0.00000 -0.00169 -0.00207 2.04594 A2 2.11180 -0.00051 0.00000 -0.00223 -0.00241 2.10939 A3 2.12274 0.00033 0.00000 0.00237 0.00199 2.12473 A4 2.06750 0.01527 0.00000 -0.06879 -0.06865 1.99885 A5 2.06044 0.00243 0.00000 0.00263 0.00244 2.06288 A6 2.16272 -0.00497 0.00000 -0.00589 -0.00617 2.15655 A7 2.05949 0.00231 0.00000 0.00210 0.00191 2.06140 A8 2.11789 0.00151 0.00000 0.00153 0.00098 2.11887 A9 2.11862 -0.00101 0.00000 -0.00021 -0.00043 2.11819 A10 2.04599 -0.00076 0.00000 -0.00299 -0.00321 2.04278 A11 2.08376 0.01669 0.00000 -0.06153 -0.06173 2.02203 A12 2.04696 -0.00102 0.00000 -0.00201 -0.00237 2.04459 A13 2.11583 0.00105 0.00000 -0.00037 -0.00093 2.11491 A14 2.11930 -0.00045 0.00000 0.00000 -0.00037 2.11893 A15 1.86778 0.03182 0.00000 -0.00939 -0.00953 1.85825 A16 2.05989 0.00196 0.00000 0.00242 0.00218 2.06207 A17 2.16204 -0.00442 0.00000 -0.00644 -0.00671 2.15533 A18 2.06062 0.00217 0.00000 0.00266 0.00243 2.06305 A19 2.11015 -0.00100 0.00000 -0.00369 -0.00397 2.10618 A20 2.12378 0.00091 0.00000 0.00273 0.00232 2.12610 A21 2.04844 -0.00022 0.00000 -0.00094 -0.00137 2.04708 A22 1.85541 0.02989 0.00000 -0.01398 -0.01387 1.84154 D1 -1.53584 -0.00498 0.00000 -0.02490 -0.02491 -1.56075 D2 1.64334 0.00086 0.00000 0.02096 0.02088 1.66422 D3 3.13134 -0.00139 0.00000 -0.01506 -0.01510 3.11623 D4 -0.04609 -0.00925 0.00000 -0.05439 -0.05447 -0.10055 D5 0.02896 0.00471 0.00000 0.03287 0.03287 0.06183 D6 3.13472 -0.00314 0.00000 -0.00646 -0.00649 3.12822 D7 -0.07836 -0.00504 0.00000 0.00193 0.00169 -0.07667 D8 0.04985 0.01039 0.00000 0.05879 0.05876 0.10861 D9 -3.13253 0.00259 0.00000 0.00911 0.00914 -3.12339 D10 -3.12755 0.00254 0.00000 0.01948 0.01944 -3.10812 D11 -0.02675 -0.00526 0.00000 -0.03019 -0.03018 -0.05693 D12 -1.47560 -0.00718 0.00000 -0.04172 -0.04158 -1.51718 D13 1.70515 0.00032 0.00000 0.00591 0.00592 1.71108 D14 -0.09850 -0.00595 0.00000 0.00136 0.00113 -0.09737 D15 1.69005 0.00112 0.00000 0.01146 0.01133 1.70139 D16 -1.50109 -0.00834 0.00000 -0.04240 -0.04239 -1.54348 D17 -3.12160 0.00307 0.00000 0.02311 0.02298 -3.09862 D18 0.05912 0.01212 0.00000 0.06484 0.06472 0.12385 D19 -0.03162 -0.00680 0.00000 -0.03304 -0.03309 -0.06472 D20 -3.13408 0.00226 0.00000 0.00868 0.00864 -3.12544 D21 -0.04979 -0.01139 0.00000 -0.05689 -0.05704 -0.10682 D22 3.13611 -0.00270 0.00000 -0.00479 -0.00488 3.13123 D23 3.13096 -0.00233 0.00000 -0.01515 -0.01528 3.11568 D24 0.03367 0.00637 0.00000 0.03695 0.03688 0.07054 D25 1.66430 0.00123 0.00000 0.02086 0.02066 1.68496 D26 -1.51974 -0.00707 0.00000 -0.02897 -0.02910 -1.54884 Item Value Threshold Converged? Maximum Force 0.054145 0.000450 NO RMS Force 0.012189 0.000300 NO Maximum Displacement 0.096700 0.001800 NO RMS Displacement 0.026814 0.001200 NO Predicted change in Energy=-1.742333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831790 0.960965 -1.092072 2 1 0 0.723660 1.891387 -0.583303 3 1 0 1.773150 0.768237 -1.566762 4 6 0 -0.232158 0.094957 -1.214590 5 1 0 -0.081597 -0.821232 -1.756814 6 6 0 -1.453693 0.297796 -0.608454 7 1 0 -1.670225 1.200020 -0.083151 8 1 0 -2.253218 -0.408386 -0.714389 9 6 0 1.385103 0.847555 1.076466 10 1 0 1.132897 1.863996 0.851962 11 1 0 2.423216 0.582496 1.043506 12 6 0 0.429194 -0.045651 1.510236 13 1 0 0.743264 -1.043067 1.760145 14 6 0 -0.916713 0.242765 1.552748 15 1 0 -1.271219 1.229499 1.334396 16 1 0 -1.638311 -0.475963 1.886422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065938 0.000000 3 H 1.071742 1.824852 0.000000 4 C 1.377303 2.130557 2.144432 0.000000 5 H 2.110067 3.063311 2.450024 1.075211 0.000000 6 C 2.428397 2.698339 3.398850 1.378656 2.110356 7 H 2.708348 2.541423 3.774171 2.137606 3.067630 8 H 3.396327 3.764033 4.280492 2.142018 2.443979 9 C 2.240887 2.069281 2.672737 2.903596 3.600491 10 H 2.164578 1.492719 2.731453 3.043601 3.935881 11 H 2.690088 2.692247 2.696402 3.519617 4.010777 12 C 2.819108 2.867356 3.454931 2.807461 3.396477 13 H 3.486994 3.755416 3.925531 3.331005 3.619200 14 C 3.250869 3.157767 4.152447 2.854579 3.575292 15 H 3.222189 2.845208 4.230562 2.977274 3.895675 16 H 4.127662 4.157259 5.011045 3.452462 3.976901 6 7 8 9 10 6 C 0.000000 7 H 1.066227 0.000000 8 H 1.071987 1.823544 0.000000 9 C 3.346632 3.286940 4.245224 0.000000 10 H 3.358012 3.028662 4.368404 1.071057 0.000000 11 H 4.223795 4.290333 5.093239 1.071925 1.828621 12 C 2.855182 2.915157 3.503693 1.378309 2.138989 13 H 3.497826 3.775461 3.937644 2.110409 3.070444 14 C 2.227592 2.039677 2.711117 2.427132 2.705622 15 H 2.162414 1.472927 2.800805 2.696007 2.532805 16 H 2.618624 2.586341 2.673368 3.398347 3.771619 11 12 13 14 15 11 H 0.000000 12 C 2.142086 0.000000 13 H 2.445050 1.075143 0.000000 14 C 3.395566 1.377118 2.109952 0.000000 15 H 3.761925 2.132682 3.066588 1.070980 0.000000 16 H 4.280987 2.145055 2.451418 1.071734 1.829779 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 0.897458 -1.351256 0.196906 2 1 0 0.461651 -1.318252 1.169124 3 1 0 0.990197 -2.313214 -0.266417 4 6 0 1.408622 -0.213468 -0.387144 5 1 0 1.859726 -0.300213 -1.359286 6 6 0 1.297584 1.043771 0.167577 7 1 0 0.886694 1.187216 1.140938 8 1 0 1.694787 1.908470 -0.326063 9 6 0 -1.321310 -1.039789 0.156488 10 1 0 -1.022971 -1.163235 1.177722 11 1 0 -1.674443 -1.910995 -0.358604 12 6 0 -1.366763 0.207751 -0.427731 13 1 0 -1.711690 0.279875 -1.443485 14 6 0 -0.908526 1.351792 0.186797 15 1 0 -0.577885 1.330005 1.205226 16 1 0 -0.948464 2.307529 -0.296509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5590985 3.6376405 2.3081411 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 228.2996063746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.549132258 A.U. after 14 cycles Convg = 0.6849D-08 -V/T = 2.0010 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 0.000468582 -0.012991175 0.014154917 2 1 -0.010969009 0.008052135 -0.039728560 3 1 -0.001161985 0.001646510 -0.002701960 4 6 -0.007224940 0.014645710 -0.021472805 5 1 0.000743206 -0.001092238 0.002232307 6 6 0.012712313 -0.009183347 0.013733620 7 1 -0.012485439 0.006993684 -0.042288080 8 1 -0.000489284 0.000841250 -0.001422354 9 6 -0.008565566 -0.012948996 -0.014109355 10 1 0.009290362 -0.001445155 0.036878070 11 1 0.000163641 0.001169563 0.002526862 12 6 0.003357641 0.012853996 0.028068648 13 1 -0.000425308 -0.000608590 -0.003159580 14 6 0.005188932 -0.009436368 -0.015974783 15 1 0.008803134 -0.000423999 0.038710778 16 1 0.000593719 0.001927022 0.004552276 ------------------------------------------------------------------- Cartesian Forces: Max 0.042288080 RMS 0.014543511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040828990 RMS 0.008568828 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.11208 0.00061 0.00354 0.02021 0.02217 Eigenvalues --- 0.02404 0.02851 0.03039 0.03067 0.03401 Eigenvalues --- 0.03726 0.04326 0.06043 0.06322 0.07864 Eigenvalues --- 0.09976 0.11043 0.11453 0.11872 0.12260 Eigenvalues --- 0.12554 0.12686 0.15338 0.16185 0.19057 Eigenvalues --- 0.20812 0.21506 0.35507 0.38874 0.38976 Eigenvalues --- 0.39221 0.39593 0.40032 0.40331 0.40576 Eigenvalues --- 0.40594 0.40944 0.41942 0.47685 0.47921 Eigenvalues --- 0.54715 0.969321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.28086 0.26600 -0.26001 -0.25065 0.22144 D3 D18 D23 D10 D4 1 0.21612 -0.21586 -0.21323 0.20691 0.19945 RFO step: Lambda0=2.321017224D-07 Lambda=-3.62703568D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.02555927 RMS(Int)= 0.00067607 Iteration 2 RMS(Cart)= 0.00083879 RMS(Int)= 0.00020872 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00020872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01433 0.00154 0.00000 -0.00077 -0.00066 2.01367 R2 2.02530 -0.00012 0.00000 -0.00017 -0.00017 2.02513 R3 2.60273 -0.00665 0.00000 -0.00342 -0.00337 2.59936 R4 2.82083 0.03876 0.00000 0.15935 0.15941 2.98024 R5 2.03186 -0.00009 0.00000 -0.00016 -0.00016 2.03169 R6 2.60528 -0.00446 0.00000 -0.00326 -0.00331 2.60197 R7 2.01488 0.00235 0.00000 -0.00133 -0.00143 2.01344 R8 2.02576 -0.00005 0.00000 -0.00008 -0.00008 2.02568 R9 2.78343 0.04083 0.00000 0.16440 0.16433 2.94776 R10 2.02400 0.00382 0.00000 -0.00175 -0.00182 2.02218 R11 2.02564 -0.00021 0.00000 -0.00005 -0.00005 2.02559 R12 2.60463 -0.00685 0.00000 -0.00323 -0.00326 2.60137 R13 2.03173 -0.00029 0.00000 -0.00011 -0.00011 2.03162 R14 2.60238 -0.00639 0.00000 -0.00316 -0.00313 2.59924 R15 2.02386 0.00330 0.00000 -0.00151 -0.00144 2.02242 R16 2.02528 -0.00027 0.00000 -0.00015 -0.00015 2.02514 A1 2.04594 -0.00015 0.00000 -0.00170 -0.00213 2.04381 A2 2.10939 -0.00038 0.00000 -0.00261 -0.00289 2.10650 A3 2.12473 0.00013 0.00000 0.00059 0.00017 2.12491 A4 1.99885 0.00644 0.00000 -0.06882 -0.06868 1.93017 A5 2.06288 0.00134 0.00000 0.00127 0.00109 2.06397 A6 2.15655 -0.00302 0.00000 -0.00490 -0.00520 2.15135 A7 2.06140 0.00128 0.00000 0.00116 0.00098 2.06237 A8 2.11887 0.00088 0.00000 -0.00048 -0.00109 2.11777 A9 2.11819 -0.00071 0.00000 -0.00069 -0.00096 2.11723 A10 2.04278 -0.00066 0.00000 -0.00279 -0.00308 2.03970 A11 2.02203 0.00739 0.00000 -0.06522 -0.06542 1.95661 A12 2.04459 -0.00091 0.00000 -0.00258 -0.00294 2.04165 A13 2.11491 0.00055 0.00000 -0.00172 -0.00224 2.11267 A14 2.11893 -0.00034 0.00000 -0.00062 -0.00100 2.11793 A15 1.85825 0.01843 0.00000 -0.01831 -0.01844 1.83981 A16 2.06207 0.00106 0.00000 0.00125 0.00101 2.06309 A17 2.15533 -0.00271 0.00000 -0.00518 -0.00544 2.14989 A18 2.06305 0.00117 0.00000 0.00117 0.00096 2.06401 A19 2.10618 -0.00074 0.00000 -0.00353 -0.00386 2.10232 A20 2.12610 0.00049 0.00000 0.00053 0.00010 2.12620 A21 2.04708 -0.00033 0.00000 -0.00132 -0.00178 2.04530 A22 1.84154 0.01726 0.00000 -0.02081 -0.02071 1.82082 D1 -1.56075 -0.00397 0.00000 -0.02670 -0.02672 -1.58747 D2 1.66422 0.00139 0.00000 0.02294 0.02286 1.68708 D3 3.11623 -0.00148 0.00000 -0.01856 -0.01858 3.09765 D4 -0.10055 -0.00775 0.00000 -0.05799 -0.05805 -0.15860 D5 0.06183 0.00413 0.00000 0.03347 0.03345 0.09528 D6 3.12822 -0.00213 0.00000 -0.00596 -0.00601 3.12221 D7 -0.07667 -0.00296 0.00000 0.00383 0.00364 -0.07303 D8 0.10861 0.00854 0.00000 0.06206 0.06203 0.17064 D9 -3.12339 0.00189 0.00000 0.00848 0.00853 -3.11486 D10 -3.10812 0.00229 0.00000 0.02266 0.02261 -3.08551 D11 -0.05693 -0.00436 0.00000 -0.03092 -0.03089 -0.08783 D12 -1.51718 -0.00591 0.00000 -0.04361 -0.04343 -1.56062 D13 1.71108 0.00048 0.00000 0.00765 0.00769 1.71877 D14 -0.09737 -0.00340 0.00000 0.00563 0.00539 -0.09198 D15 1.70139 0.00107 0.00000 0.01214 0.01204 1.71343 D16 -1.54348 -0.00662 0.00000 -0.04108 -0.04102 -1.58451 D17 -3.09862 0.00269 0.00000 0.02363 0.02350 -3.07512 D18 0.12385 0.00972 0.00000 0.06439 0.06429 0.18813 D19 -0.06472 -0.00536 0.00000 -0.03198 -0.03201 -0.09673 D20 -3.12544 0.00167 0.00000 0.00879 0.00878 -3.11666 D21 -0.10682 -0.00908 0.00000 -0.05909 -0.05922 -0.16604 D22 3.13123 -0.00180 0.00000 -0.00474 -0.00486 3.12637 D23 3.11568 -0.00204 0.00000 -0.01831 -0.01841 3.09727 D24 0.07054 0.00524 0.00000 0.03604 0.03595 0.10650 D25 1.68496 0.00158 0.00000 0.02158 0.02137 1.70633 D26 -1.54884 -0.00534 0.00000 -0.03027 -0.03044 -1.57928 Item Value Threshold Converged? Maximum Force 0.040829 0.000450 NO RMS Force 0.008569 0.000300 NO Maximum Displacement 0.092822 0.001800 NO RMS Displacement 0.025616 0.001200 NO Predicted change in Energy=-1.366437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829945 0.967067 -1.094926 2 1 0 0.701611 1.918082 -0.631692 3 1 0 1.773715 0.776615 -1.565527 4 6 0 -0.228492 0.097128 -1.217314 5 1 0 -0.064958 -0.834818 -1.727830 6 6 0 -1.446772 0.299617 -0.608500 7 1 0 -1.681563 1.223359 -0.132270 8 1 0 -2.242983 -0.411516 -0.705465 9 6 0 1.379706 0.834979 1.070193 10 1 0 1.133754 1.859624 0.883895 11 1 0 2.417690 0.569848 1.034702 12 6 0 0.428701 -0.053021 1.519672 13 1 0 0.739117 -1.055905 1.751353 14 6 0 -0.915366 0.237099 1.554436 15 1 0 -1.260240 1.233227 1.369607 16 1 0 -1.638724 -0.476010 1.896012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065591 0.000000 3 H 1.071652 1.823294 0.000000 4 C 1.375522 2.126950 2.142845 0.000000 5 H 2.109077 3.060654 2.450260 1.075125 0.000000 6 C 2.421888 2.689892 3.393371 1.376904 2.109325 7 H 2.701863 2.532110 3.767327 2.134744 3.065178 8 H 3.390436 3.755409 4.276122 2.139832 2.442992 9 C 2.237727 2.128224 2.665647 2.891956 3.564296 10 H 2.191960 1.577076 2.753567 3.062219 3.939293 11 H 2.685895 2.745821 2.686755 3.506753 3.970920 12 C 2.835083 2.930545 3.466383 2.818783 3.376562 13 H 3.493132 3.811156 3.928132 3.328474 3.577727 14 C 3.255469 3.196791 4.154083 2.859018 3.556047 15 H 3.242474 2.884976 4.245985 3.007887 3.911473 16 H 4.137935 4.195013 5.019568 3.465551 3.967078 6 7 8 9 10 6 C 0.000000 7 H 1.065468 0.000000 8 H 1.071943 1.821142 0.000000 9 C 3.330706 3.311816 4.222627 0.000000 10 H 3.364518 3.059973 4.368809 1.070092 0.000000 11 H 4.207992 4.311934 5.070811 1.071898 1.826132 12 C 2.858472 2.968379 3.495374 1.376585 2.135304 13 H 3.490624 3.821358 3.917156 2.109449 3.067333 14 C 2.228136 2.098748 2.700077 2.420600 2.698352 15 H 2.195297 1.559886 2.824338 2.686553 2.521804 16 H 2.628882 2.646435 2.671511 3.392873 3.763801 11 12 13 14 15 11 H 0.000000 12 C 2.139915 0.000000 13 H 2.444231 1.075087 0.000000 14 C 3.389706 1.375461 2.109017 0.000000 15 H 3.752253 2.128256 3.063215 1.070219 0.000000 16 H 4.276700 2.143547 2.451802 1.071656 1.828071 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 0.961021 -1.311259 0.197643 2 1 0 0.580225 -1.299835 1.192804 3 1 0 1.088673 -2.269301 -0.265282 4 6 0 1.415710 -0.155442 -0.393463 5 1 0 1.829677 -0.218955 -1.383660 6 6 0 1.249060 1.093182 0.162442 7 1 0 0.890982 1.212904 1.158770 8 1 0 1.594917 1.976136 -0.337396 9 6 0 -1.265416 -1.091065 0.153881 10 1 0 -0.993519 -1.197799 1.183335 11 1 0 -1.580476 -1.977277 -0.360249 12 6 0 -1.386005 0.152851 -0.423283 13 1 0 -1.721808 0.209484 -1.443009 14 6 0 -0.968236 1.310951 0.190041 15 1 0 -0.665270 1.302332 1.216445 16 1 0 -1.060202 2.266997 -0.285318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5655466 3.6253415 2.3092050 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 228.1932114649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.562961369 A.U. after 13 cycles Convg = 0.4193D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002229633 -0.011064971 0.014430354 2 1 -0.008869975 0.007447973 -0.032496810 3 1 -0.000999450 0.001383420 -0.002536072 4 6 -0.006330868 0.011285871 -0.018300102 5 1 0.000584144 -0.000818285 0.001741883 6 6 0.010170143 -0.008524739 0.014025555 7 1 -0.010326717 0.006570874 -0.034446034 8 1 -0.000553313 0.000769553 -0.001392176 9 6 -0.006436731 -0.009644701 -0.014273232 10 1 0.007743307 -0.000969521 0.030671702 11 1 0.000235081 0.000958856 0.002130820 12 6 0.002975139 0.009425616 0.022611492 13 1 -0.000322771 -0.000483870 -0.002335834 14 6 0.002629781 -0.007523594 -0.015641812 15 1 0.006757551 -0.000276828 0.032051051 16 1 0.000515048 0.001464348 0.003759215 ------------------------------------------------------------------- Cartesian Forces: Max 0.034446034 RMS 0.012171875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031109366 RMS 0.006252230 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.11196 0.00063 0.00354 0.01995 0.02216 Eigenvalues --- 0.02403 0.02845 0.03034 0.03064 0.03398 Eigenvalues --- 0.03717 0.04321 0.05596 0.06237 0.07866 Eigenvalues --- 0.09937 0.10972 0.11416 0.11826 0.12204 Eigenvalues --- 0.12490 0.12633 0.15304 0.16144 0.19030 Eigenvalues --- 0.20787 0.21474 0.35480 0.38827 0.38974 Eigenvalues --- 0.39220 0.39576 0.40019 0.40330 0.40572 Eigenvalues --- 0.40588 0.40933 0.41939 0.47671 0.47915 Eigenvalues --- 0.54706 0.968121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.27990 0.26630 -0.25927 -0.25066 0.22120 D3 D18 D23 D10 D4 1 0.21667 -0.21551 -0.21344 0.20750 0.19969 RFO step: Lambda0=1.263159412D-08 Lambda=-2.93203119D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.02537216 RMS(Int)= 0.00072148 Iteration 2 RMS(Cart)= 0.00082838 RMS(Int)= 0.00021653 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00021653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01367 0.00148 0.00000 0.00131 0.00140 2.01508 R2 2.02513 -0.00001 0.00000 0.00004 0.00004 2.02517 R3 2.59936 -0.00388 0.00000 -0.00126 -0.00121 2.59815 R4 2.98024 0.02959 0.00000 0.15683 0.15688 3.13713 R5 2.03169 -0.00003 0.00000 -0.00002 -0.00002 2.03167 R6 2.60197 -0.00254 0.00000 -0.00143 -0.00148 2.60049 R7 2.01344 0.00206 0.00000 0.00089 0.00079 2.01424 R8 2.02568 0.00003 0.00000 0.00008 0.00008 2.02576 R9 2.94776 0.03111 0.00000 0.16139 0.16134 3.10910 R10 2.02218 0.00254 0.00000 -0.00079 -0.00086 2.02132 R11 2.02559 -0.00008 0.00000 0.00013 0.00013 2.02572 R12 2.60137 -0.00395 0.00000 -0.00119 -0.00121 2.60016 R13 2.03162 -0.00015 0.00000 0.00004 0.00004 2.03166 R14 2.59924 -0.00366 0.00000 -0.00110 -0.00108 2.59817 R15 2.02242 0.00224 0.00000 -0.00059 -0.00052 2.02190 R16 2.02514 -0.00012 0.00000 0.00007 0.00007 2.02521 A1 2.04381 -0.00024 0.00000 -0.00215 -0.00262 2.04119 A2 2.10650 -0.00032 0.00000 -0.00332 -0.00368 2.10282 A3 2.12491 -0.00002 0.00000 -0.00091 -0.00136 2.12354 A4 1.93017 0.00160 0.00000 -0.06624 -0.06610 1.86407 A5 2.06397 0.00069 0.00000 0.00028 0.00010 2.06407 A6 2.15135 -0.00185 0.00000 -0.00451 -0.00482 2.14652 A7 2.06237 0.00067 0.00000 0.00041 0.00023 2.06260 A8 2.11777 0.00041 0.00000 -0.00229 -0.00292 2.11485 A9 2.11723 -0.00052 0.00000 -0.00136 -0.00168 2.11555 A10 2.03970 -0.00056 0.00000 -0.00301 -0.00335 2.03635 A11 1.95661 0.00204 0.00000 -0.06605 -0.06624 1.89037 A12 2.04165 -0.00080 0.00000 -0.00330 -0.00367 2.03798 A13 2.11267 0.00023 0.00000 -0.00269 -0.00319 2.10948 A14 2.11793 -0.00031 0.00000 -0.00145 -0.00183 2.11610 A15 1.83981 0.00992 0.00000 -0.02675 -0.02687 1.81294 A16 2.06309 0.00055 0.00000 0.00036 0.00013 2.06322 A17 2.14989 -0.00173 0.00000 -0.00471 -0.00496 2.14493 A18 2.06401 0.00061 0.00000 0.00027 0.00006 2.06407 A19 2.10232 -0.00055 0.00000 -0.00356 -0.00391 2.09842 A20 2.12620 0.00020 0.00000 -0.00115 -0.00160 2.12460 A21 2.04530 -0.00040 0.00000 -0.00220 -0.00270 2.04260 A22 1.82082 0.00934 0.00000 -0.02665 -0.02656 1.79427 D1 -1.58747 -0.00324 0.00000 -0.02832 -0.02835 -1.61582 D2 1.68708 0.00165 0.00000 0.02468 0.02459 1.71167 D3 3.09765 -0.00153 0.00000 -0.02151 -0.02152 3.07613 D4 -0.15860 -0.00660 0.00000 -0.06115 -0.06119 -0.21979 D5 0.09528 0.00362 0.00000 0.03411 0.03407 0.12935 D6 3.12221 -0.00146 0.00000 -0.00554 -0.00560 3.11662 D7 -0.07303 -0.00160 0.00000 0.00570 0.00555 -0.06749 D8 0.17064 0.00715 0.00000 0.06430 0.06427 0.23491 D9 -3.11486 0.00141 0.00000 0.00790 0.00796 -3.10690 D10 -3.08551 0.00208 0.00000 0.02469 0.02462 -3.06088 D11 -0.08783 -0.00366 0.00000 -0.03171 -0.03168 -0.11951 D12 -1.56062 -0.00487 0.00000 -0.04437 -0.04419 -1.60480 D13 1.71877 0.00063 0.00000 0.00950 0.00954 1.72831 D14 -0.09198 -0.00174 0.00000 0.00891 0.00868 -0.08330 D15 1.71343 0.00102 0.00000 0.01266 0.01259 1.72601 D16 -1.58451 -0.00523 0.00000 -0.04019 -0.04010 -1.62461 D17 -3.07512 0.00232 0.00000 0.02398 0.02386 -3.05127 D18 0.18813 0.00783 0.00000 0.06384 0.06374 0.25187 D19 -0.09673 -0.00425 0.00000 -0.03136 -0.03137 -0.12811 D20 -3.11666 0.00127 0.00000 0.00850 0.00851 -3.10815 D21 -0.16604 -0.00738 0.00000 -0.06065 -0.06076 -0.22680 D22 3.12637 -0.00124 0.00000 -0.00516 -0.00529 3.12108 D23 3.09727 -0.00185 0.00000 -0.02078 -0.02086 3.07641 D24 0.10650 0.00428 0.00000 0.03471 0.03461 0.14111 D25 1.70633 0.00168 0.00000 0.02190 0.02170 1.72803 D26 -1.57928 -0.00413 0.00000 -0.03099 -0.03113 -1.61041 Item Value Threshold Converged? Maximum Force 0.031109 0.000450 NO RMS Force 0.006252 0.000300 NO Maximum Displacement 0.089491 0.001800 NO RMS Displacement 0.025431 0.001200 NO Predicted change in Energy=-1.098985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830378 0.970994 -1.092535 2 1 0 0.683361 1.942735 -0.678808 3 1 0 1.775789 0.779886 -1.559615 4 6 0 -0.224814 0.098140 -1.214979 5 1 0 -0.049334 -0.848852 -1.692768 6 6 0 -1.440750 0.302202 -0.603776 7 1 0 -1.693409 1.246859 -0.179627 8 1 0 -2.234270 -0.413015 -0.692897 9 6 0 1.374414 0.826125 1.061086 10 1 0 1.135588 1.858657 0.916290 11 1 0 2.412290 0.560688 1.022824 12 6 0 0.427904 -0.059248 1.523098 13 1 0 0.735177 -1.067769 1.733630 14 6 0 -0.915651 0.231271 1.551146 15 1 0 -1.252640 1.236253 1.405461 16 1 0 -1.638894 -0.479551 1.897814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066332 0.000000 3 H 1.071675 1.822481 0.000000 4 C 1.374881 2.124804 2.141486 0.000000 5 H 2.108557 3.059071 2.449814 1.075114 0.000000 6 C 2.417476 2.684926 3.389385 1.376121 2.108760 7 H 2.697963 2.526353 3.762680 2.132670 3.063427 8 H 3.386334 3.749977 4.272562 2.138168 2.442057 9 C 2.225993 2.179818 2.651662 2.875406 3.523680 10 H 2.217313 1.660095 2.775555 3.080977 3.942313 11 H 2.673114 2.791918 2.668740 3.489417 3.926938 12 C 2.839880 2.986902 3.467572 2.819198 3.345598 13 H 3.486091 3.858197 3.916908 3.312887 3.521873 14 C 3.253438 3.233983 4.149898 2.854194 3.527060 15 H 3.263328 2.931108 4.262784 3.036187 3.923600 16 H 4.140480 4.230759 5.019966 3.467395 3.944029 6 7 8 9 10 6 C 0.000000 7 H 1.065888 0.000000 8 H 1.071985 1.819659 0.000000 9 C 3.312311 3.335854 4.199348 0.000000 10 H 3.372042 3.094923 4.371032 1.069639 0.000000 11 H 4.190294 4.332838 5.048002 1.071964 1.823744 12 C 2.854138 3.017475 3.481803 1.375944 2.132461 13 H 3.474902 3.862135 3.890289 2.108975 3.064694 14 C 2.219109 2.152185 2.681341 2.416280 2.694255 15 H 2.223706 1.645264 2.843728 2.681084 2.516010 16 H 2.628374 2.701708 2.659075 3.388943 3.758771 11 12 13 14 15 11 H 0.000000 12 C 2.138313 0.000000 13 H 2.443323 1.075108 0.000000 14 C 3.385681 1.374892 2.108563 0.000000 15 H 3.746267 2.125180 3.060658 1.069942 0.000000 16 H 4.273149 2.142130 2.451361 1.071694 1.826359 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 0.996747 -1.284375 0.197044 2 1 0 0.674564 -1.286891 1.213537 3 1 0 1.145105 -2.238505 -0.267834 4 6 0 1.414283 -0.118080 -0.399377 5 1 0 1.789311 -0.166870 -1.405778 6 6 0 1.212392 1.123170 0.159415 7 1 0 0.912059 1.228004 1.176729 8 1 0 1.521991 2.016693 -0.345478 9 6 0 -1.222885 -1.122001 0.153299 10 1 0 -0.983958 -1.218105 1.191473 11 1 0 -1.512833 -2.017157 -0.360252 12 6 0 -1.395016 0.117082 -0.419644 13 1 0 -1.716873 0.162930 -1.444419 14 6 0 -1.000665 1.283732 0.191701 15 1 0 -0.731444 1.284947 1.227217 16 1 0 -1.127064 2.237783 -0.279825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671808 3.6357635 2.3184954 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 228.2742768222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.574060556 A.U. after 13 cycles Convg = 0.3382D-08 -V/T = 2.0012 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 0.002786481 -0.009038061 0.013853559 2 1 -0.006961843 0.006172955 -0.026621705 3 1 -0.000850728 0.001146443 -0.002325929 4 6 -0.005414961 0.008750128 -0.015647376 5 1 0.000455046 -0.000614593 0.001353148 6 6 0.008138041 -0.007308127 0.013461313 7 1 -0.008391551 0.005539174 -0.028049620 8 1 -0.000568874 0.000683343 -0.001347728 9 6 -0.005009317 -0.007089743 -0.013475772 10 1 0.006427591 -0.000602072 0.025398796 11 1 0.000267478 0.000760957 0.001802827 12 6 0.002616421 0.006890645 0.018284435 13 1 -0.000239527 -0.000374842 -0.001702423 14 6 0.001160525 -0.005743723 -0.014544808 15 1 0.005149457 -0.000267058 0.026474648 16 1 0.000435759 0.001094573 0.003086633 ------------------------------------------------------------------- Cartesian Forces: Max 0.028049620 RMS 0.010157361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023900354 RMS 0.004726428 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.11177 0.00064 0.00353 0.01925 0.02215 Eigenvalues --- 0.02403 0.02834 0.03026 0.03059 0.03396 Eigenvalues --- 0.03705 0.04315 0.05296 0.06221 0.07861 Eigenvalues --- 0.09883 0.10856 0.11362 0.11758 0.12128 Eigenvalues --- 0.12396 0.12559 0.15255 0.16083 0.18989 Eigenvalues --- 0.20751 0.21430 0.35437 0.38805 0.38972 Eigenvalues --- 0.39219 0.39552 0.39996 0.40329 0.40566 Eigenvalues --- 0.40582 0.40916 0.41936 0.47652 0.47907 Eigenvalues --- 0.54690 0.967331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.27894 0.26646 -0.25853 -0.25061 0.22101 D3 D18 D23 D10 D4 1 0.21713 -0.21503 -0.21358 0.20808 0.19979 RFO step: Lambda0=3.271385891D-09 Lambda=-2.34849818D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.02518429 RMS(Int)= 0.00074001 Iteration 2 RMS(Cart)= 0.00078545 RMS(Int)= 0.00022416 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00022416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01508 0.00126 0.00000 0.00221 0.00229 2.01737 R2 2.02517 0.00006 0.00000 0.00026 0.00026 2.02543 R3 2.59815 -0.00220 0.00000 0.00021 0.00025 2.59840 R4 3.13713 0.02280 0.00000 0.15516 0.15519 3.29232 R5 2.03167 0.00001 0.00000 0.00011 0.00011 2.03178 R6 2.60049 -0.00135 0.00000 -0.00013 -0.00017 2.60032 R7 2.01424 0.00171 0.00000 0.00205 0.00197 2.01621 R8 2.02576 0.00008 0.00000 0.00025 0.00025 2.02601 R9 3.10910 0.02390 0.00000 0.15945 0.15941 3.26851 R10 2.02132 0.00170 0.00000 -0.00004 -0.00011 2.02122 R11 2.02572 0.00001 0.00000 0.00029 0.00029 2.02601 R12 2.60016 -0.00219 0.00000 0.00019 0.00017 2.60033 R13 2.03166 -0.00005 0.00000 0.00015 0.00015 2.03181 R14 2.59817 -0.00198 0.00000 0.00023 0.00026 2.59843 R15 2.02190 0.00152 0.00000 0.00004 0.00011 2.02200 R16 2.02521 -0.00002 0.00000 0.00028 0.00028 2.02549 A1 2.04119 -0.00032 0.00000 -0.00300 -0.00352 2.03767 A2 2.10282 -0.00029 0.00000 -0.00408 -0.00450 2.09833 A3 2.12354 -0.00014 0.00000 -0.00233 -0.00283 2.12072 A4 1.86407 -0.00060 0.00000 -0.06149 -0.06136 1.80271 A5 2.06407 0.00030 0.00000 -0.00052 -0.00070 2.06337 A6 2.14652 -0.00115 0.00000 -0.00441 -0.00473 2.14179 A7 2.06260 0.00030 0.00000 -0.00026 -0.00046 2.06215 A8 2.11485 0.00008 0.00000 -0.00389 -0.00453 2.11032 A9 2.11555 -0.00040 0.00000 -0.00220 -0.00258 2.11297 A10 2.03635 -0.00049 0.00000 -0.00353 -0.00393 2.03243 A11 1.89037 -0.00052 0.00000 -0.06404 -0.06422 1.82615 A12 2.03798 -0.00069 0.00000 -0.00407 -0.00446 2.03352 A13 2.10948 0.00003 0.00000 -0.00363 -0.00412 2.10536 A14 2.11610 -0.00030 0.00000 -0.00233 -0.00272 2.11337 A15 1.81294 0.00482 0.00000 -0.03448 -0.03460 1.77834 A16 2.06322 0.00026 0.00000 -0.00037 -0.00060 2.06262 A17 2.14493 -0.00114 0.00000 -0.00454 -0.00478 2.14014 A18 2.06407 0.00028 0.00000 -0.00044 -0.00064 2.06343 A19 2.09842 -0.00042 0.00000 -0.00368 -0.00403 2.09438 A20 2.12460 -0.00001 0.00000 -0.00256 -0.00303 2.12157 A21 2.04260 -0.00045 0.00000 -0.00339 -0.00390 2.03869 A22 1.79427 0.00464 0.00000 -0.03205 -0.03196 1.76230 D1 -1.61582 -0.00269 0.00000 -0.02987 -0.02989 -1.64571 D2 1.71167 0.00172 0.00000 0.02575 0.02566 1.73733 D3 3.07613 -0.00151 0.00000 -0.02386 -0.02387 3.05226 D4 -0.21979 -0.00567 0.00000 -0.06373 -0.06375 -0.28354 D5 0.12935 0.00313 0.00000 0.03451 0.03445 0.16380 D6 3.11662 -0.00102 0.00000 -0.00536 -0.00543 3.11119 D7 -0.06749 -0.00074 0.00000 0.00760 0.00747 -0.06001 D8 0.23491 0.00603 0.00000 0.06579 0.06573 0.30064 D9 -3.10690 0.00107 0.00000 0.00738 0.00743 -3.09947 D10 -3.06088 0.00188 0.00000 0.02593 0.02585 -3.03503 D11 -0.11951 -0.00308 0.00000 -0.03248 -0.03244 -0.15195 D12 -1.60480 -0.00400 0.00000 -0.04443 -0.04426 -1.64906 D13 1.72831 0.00074 0.00000 0.01129 0.01131 1.73962 D14 -0.08330 -0.00071 0.00000 0.01128 0.01106 -0.07223 D15 1.72601 0.00096 0.00000 0.01309 0.01302 1.73904 D16 -1.62461 -0.00413 0.00000 -0.03987 -0.03977 -1.66438 D17 -3.05127 0.00197 0.00000 0.02439 0.02427 -3.02699 D18 0.25187 0.00634 0.00000 0.06350 0.06341 0.31529 D19 -0.12811 -0.00339 0.00000 -0.03117 -0.03117 -0.15927 D20 -3.10815 0.00099 0.00000 0.00794 0.00797 -3.10018 D21 -0.22680 -0.00606 0.00000 -0.06199 -0.06207 -0.28887 D22 3.12108 -0.00090 0.00000 -0.00572 -0.00583 3.11525 D23 3.07641 -0.00169 0.00000 -0.02287 -0.02292 3.05350 D24 0.14111 0.00347 0.00000 0.03341 0.03332 0.17443 D25 1.72803 0.00162 0.00000 0.02206 0.02187 1.74990 D26 -1.61041 -0.00325 0.00000 -0.03155 -0.03166 -1.64207 Item Value Threshold Converged? Maximum Force 0.023900 0.000450 NO RMS Force 0.004726 0.000300 NO Maximum Displacement 0.086746 0.001800 NO RMS Displacement 0.025229 0.001200 NO Predicted change in Energy=-8.873843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832452 0.972615 -1.086658 2 1 0 0.669195 1.963572 -0.724713 3 1 0 1.778587 0.778507 -1.551338 4 6 0 -0.221667 0.098419 -1.210260 5 1 0 -0.035937 -0.862253 -1.655919 6 6 0 -1.435457 0.305403 -0.595984 7 1 0 -1.704795 1.268817 -0.224999 8 1 0 -2.227145 -0.412763 -0.679096 9 6 0 1.369062 0.821002 1.050675 10 1 0 1.138040 1.860480 0.950065 11 1 0 2.406929 0.555280 1.009888 12 6 0 0.427074 -0.063998 1.522801 13 1 0 0.731813 -1.077967 1.709959 14 6 0 -0.916905 0.225728 1.544802 15 1 0 -1.247662 1.238200 1.442838 16 1 0 -1.638445 -0.485668 1.894285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067545 0.000000 3 H 1.071810 1.821658 0.000000 4 C 1.375015 2.123250 2.140064 0.000000 5 H 2.108293 3.057719 2.448577 1.075173 0.000000 6 C 2.414403 2.682472 3.386238 1.376031 2.108444 7 H 2.695889 2.523535 3.759459 2.130784 3.061712 8 H 3.383270 3.746710 4.269171 2.136675 2.440823 9 C 2.208876 2.224249 2.634386 2.857338 3.483249 10 H 2.242751 1.742218 2.799640 3.101721 3.947487 11 H 2.654930 2.830520 2.646605 3.470922 3.883751 12 C 2.836931 3.036606 3.462186 2.813693 3.309963 13 H 3.469306 3.896473 3.895932 3.289481 3.459062 14 C 3.246948 3.269023 4.142140 2.844280 3.493483 15 H 3.285691 2.983083 4.281891 3.064425 3.934778 16 H 4.137384 4.264168 5.014635 3.462170 3.913285 6 7 8 9 10 6 C 0.000000 7 H 1.066930 0.000000 8 H 1.072120 1.818451 0.000000 9 C 3.292819 3.358047 4.176960 0.000000 10 H 3.381038 3.132500 4.375645 1.069583 0.000000 11 H 4.171953 4.352052 5.026372 1.072119 1.821320 12 C 2.845124 3.062036 3.466247 1.376033 2.130050 13 H 3.453714 3.897244 3.860766 2.108749 3.062177 14 C 2.204134 2.200227 2.658970 2.413329 2.692383 15 H 2.249928 1.729621 2.861411 2.678636 2.514286 16 H 2.620771 2.752087 2.640866 3.385877 3.755640 11 12 13 14 15 11 H 0.000000 12 C 2.136916 0.000000 13 H 2.442050 1.075187 0.000000 14 C 3.382693 1.375030 2.108357 0.000000 15 H 3.742975 2.122936 3.058481 1.069998 0.000000 16 H 4.269752 2.140602 2.450086 1.071841 1.824346 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016500 -1.265561 0.195224 2 1 0 0.753682 -1.278715 1.229828 3 1 0 1.178807 -2.215729 -0.273406 4 6 0 1.409461 -0.092159 -0.404256 5 1 0 1.746885 -0.130530 -1.424388 6 6 0 1.182373 1.142857 0.158441 7 1 0 0.940748 1.237613 1.193322 8 1 0 1.465986 2.043081 -0.350086 9 6 0 -1.188550 -1.142173 0.154481 10 1 0 -0.987647 -1.230946 1.201268 11 1 0 -1.460797 -2.043272 -0.358687 12 6 0 -1.398175 0.091931 -0.416933 13 1 0 -1.702333 0.129213 -1.447528 14 6 0 -1.018130 1.264843 0.191796 15 1 0 -0.787922 1.275144 1.236686 16 1 0 -1.168287 2.215713 -0.279524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5662618 3.6597364 2.3324116 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 228.4683701370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.583007482 A.U. after 12 cycles Convg = 0.8202D-08 -V/T = 2.0012 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 0.002663307 -0.007007667 0.012500427 2 1 -0.005245163 0.004715372 -0.021558161 3 1 -0.000701826 0.000922757 -0.002052784 4 6 -0.004491719 0.006685981 -0.013192165 5 1 0.000347318 -0.000461923 0.001032464 6 6 0.006393248 -0.005846533 0.012105343 7 1 -0.006648971 0.004278021 -0.022526945 8 1 -0.000543402 0.000580419 -0.001254981 9 6 -0.003931392 -0.005109453 -0.011994189 10 1 0.005248319 -0.000325678 0.020698313 11 1 0.000274151 0.000581433 0.001515936 12 6 0.002252303 0.004954156 0.014684845 13 1 -0.000174893 -0.000286313 -0.001213379 14 6 0.000346169 -0.004169034 -0.012809729 15 1 0.003851696 -0.000300615 0.021571506 16 1 0.000360855 0.000789077 0.002493498 ------------------------------------------------------------------- Cartesian Forces: Max 0.022526945 RMS 0.008324755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018400194 RMS 0.003644508 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.11153 0.00066 0.00352 0.01856 0.02213 Eigenvalues --- 0.02402 0.02822 0.03016 0.03054 0.03394 Eigenvalues --- 0.03692 0.04306 0.05127 0.06212 0.07859 Eigenvalues --- 0.09811 0.10691 0.11288 0.11669 0.12032 Eigenvalues --- 0.12271 0.12466 0.15193 0.16003 0.18934 Eigenvalues --- 0.20710 0.21375 0.35380 0.38801 0.38970 Eigenvalues --- 0.39218 0.39523 0.39963 0.40327 0.40558 Eigenvalues --- 0.40576 0.40894 0.41935 0.47631 0.47899 Eigenvalues --- 0.54674 0.966231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.27786 0.26657 -0.25776 -0.25041 0.22074 D3 D18 D23 D10 D4 1 0.21757 -0.21455 -0.21361 0.20862 0.19991 RFO step: Lambda0=1.138281698D-09 Lambda=-1.82423797D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.02476837 RMS(Int)= 0.00073787 Iteration 2 RMS(Cart)= 0.00073716 RMS(Int)= 0.00023049 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00023049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01737 0.00100 0.00000 0.00244 0.00252 2.01989 R2 2.02543 0.00010 0.00000 0.00047 0.00047 2.02590 R3 2.59840 -0.00112 0.00000 0.00128 0.00131 2.59971 R4 3.29232 0.01760 0.00000 0.15441 0.15443 3.44674 R5 2.03178 0.00004 0.00000 0.00024 0.00024 2.03202 R6 2.60032 -0.00058 0.00000 0.00096 0.00093 2.60125 R7 2.01621 0.00137 0.00000 0.00250 0.00243 2.01863 R8 2.02601 0.00011 0.00000 0.00044 0.00044 2.02645 R9 3.26851 0.01840 0.00000 0.15858 0.15855 3.42706 R10 2.02122 0.00121 0.00000 0.00060 0.00053 2.02175 R11 2.02601 0.00006 0.00000 0.00045 0.00045 2.02647 R12 2.60033 -0.00108 0.00000 0.00115 0.00112 2.60145 R13 2.03181 0.00001 0.00000 0.00025 0.00025 2.03206 R14 2.59843 -0.00092 0.00000 0.00128 0.00131 2.59974 R15 2.02200 0.00105 0.00000 0.00054 0.00061 2.02261 R16 2.02549 0.00005 0.00000 0.00047 0.00047 2.02596 A1 2.03767 -0.00038 0.00000 -0.00423 -0.00478 2.03289 A2 2.09833 -0.00026 0.00000 -0.00465 -0.00510 2.09323 A3 2.12072 -0.00021 0.00000 -0.00373 -0.00426 2.11646 A4 1.80271 -0.00120 0.00000 -0.05598 -0.05585 1.74686 A5 2.06337 0.00009 0.00000 -0.00120 -0.00139 2.06198 A6 2.14179 -0.00074 0.00000 -0.00442 -0.00472 2.13708 A7 2.06215 0.00009 0.00000 -0.00095 -0.00116 2.06099 A8 2.11032 -0.00014 0.00000 -0.00528 -0.00591 2.10441 A9 2.11297 -0.00033 0.00000 -0.00316 -0.00358 2.10939 A10 2.03243 -0.00043 0.00000 -0.00431 -0.00475 2.02768 A11 1.82615 -0.00133 0.00000 -0.06034 -0.06050 1.76565 A12 2.03352 -0.00059 0.00000 -0.00485 -0.00526 2.02826 A13 2.10536 -0.00010 0.00000 -0.00460 -0.00509 2.10026 A14 2.11337 -0.00029 0.00000 -0.00325 -0.00366 2.10972 A15 1.77834 0.00205 0.00000 -0.04060 -0.04073 1.73761 A16 2.06262 0.00009 0.00000 -0.00102 -0.00125 2.06137 A17 2.14014 -0.00077 0.00000 -0.00442 -0.00465 2.13550 A18 2.06343 0.00009 0.00000 -0.00111 -0.00131 2.06212 A19 2.09438 -0.00031 0.00000 -0.00383 -0.00418 2.09020 A20 2.12157 -0.00014 0.00000 -0.00391 -0.00440 2.11717 A21 2.03869 -0.00048 0.00000 -0.00473 -0.00527 2.03342 A22 1.76230 0.00210 0.00000 -0.03686 -0.03677 1.72553 D1 -1.64571 -0.00224 0.00000 -0.03111 -0.03112 -1.67683 D2 1.73733 0.00162 0.00000 0.02589 0.02579 1.76312 D3 3.05226 -0.00143 0.00000 -0.02559 -0.02559 3.02666 D4 -0.28354 -0.00481 0.00000 -0.06543 -0.06544 -0.34898 D5 0.16380 0.00264 0.00000 0.03426 0.03418 0.19798 D6 3.11119 -0.00074 0.00000 -0.00559 -0.00566 3.10552 D7 -0.06001 -0.00024 0.00000 0.00935 0.00922 -0.05079 D8 0.30064 0.00502 0.00000 0.06637 0.06629 0.36693 D9 -3.09947 0.00081 0.00000 0.00684 0.00689 -3.09258 D10 -3.03503 0.00164 0.00000 0.02653 0.02644 -3.00859 D11 -0.15195 -0.00257 0.00000 -0.03300 -0.03296 -0.18491 D12 -1.64906 -0.00323 0.00000 -0.04407 -0.04391 -1.69297 D13 1.73962 0.00078 0.00000 0.01267 0.01265 1.75227 D14 -0.07223 -0.00014 0.00000 0.01283 0.01262 -0.05961 D15 1.73904 0.00087 0.00000 0.01337 0.01330 1.75234 D16 -1.66438 -0.00324 0.00000 -0.03975 -0.03964 -1.70401 D17 -3.02699 0.00165 0.00000 0.02465 0.02455 -3.00245 D18 0.31529 0.00511 0.00000 0.06306 0.06296 0.37824 D19 -0.15927 -0.00269 0.00000 -0.03116 -0.03114 -0.19041 D20 -3.10018 0.00077 0.00000 0.00724 0.00727 -3.09291 D21 -0.28887 -0.00497 0.00000 -0.06323 -0.06327 -0.35214 D22 3.11525 -0.00070 0.00000 -0.00625 -0.00636 3.10889 D23 3.05350 -0.00151 0.00000 -0.02482 -0.02485 3.02865 D24 0.17443 0.00276 0.00000 0.03216 0.03207 0.20649 D25 1.74990 0.00144 0.00000 0.02217 0.02202 1.77192 D26 -1.64207 -0.00258 0.00000 -0.03206 -0.03212 -1.67419 Item Value Threshold Converged? Maximum Force 0.018400 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.085049 0.001800 NO RMS Displacement 0.024798 0.001200 NO Predicted change in Energy=-7.050655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835639 0.972260 -1.079100 2 1 0 0.659330 1.980079 -0.769719 3 1 0 1.781540 0.773157 -1.542719 4 6 0 -0.219338 0.098372 -1.205248 5 1 0 -0.025309 -0.874353 -1.620490 6 6 0 -1.430811 0.309010 -0.586560 7 1 0 -1.715362 1.288181 -0.268229 8 1 0 -2.221458 -0.411081 -0.665812 9 6 0 1.363678 0.819294 1.040214 10 1 0 1.141087 1.864323 0.985633 11 1 0 2.401635 0.553256 0.997506 12 6 0 0.426345 -0.067085 1.520677 13 1 0 0.729075 -1.086069 1.682961 14 6 0 -0.918812 0.220832 1.537051 15 1 0 -1.244928 1.238799 1.482519 16 1 0 -1.637170 -0.493601 1.887659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068878 0.000000 3 H 1.072060 1.820314 0.000000 4 C 1.375708 2.121924 2.138395 0.000000 5 H 2.108154 3.056194 2.446434 1.075298 0.000000 6 C 2.412322 2.682295 3.383618 1.376521 2.108268 7 H 2.695353 2.523762 3.757379 2.128788 3.059647 8 H 3.380871 3.745314 4.265604 2.135186 2.439078 9 C 2.189456 2.262606 2.616922 2.840382 3.446313 10 H 2.269845 1.823938 2.827258 3.125588 3.956350 11 H 2.634426 2.862610 2.624045 3.453772 3.844740 12 C 2.829594 3.080759 3.453543 2.806234 3.274539 13 H 3.446311 3.927056 3.869033 3.262535 3.395100 14 C 3.238362 3.302524 4.133031 2.832748 3.459457 15 H 3.310846 3.041097 4.304462 3.094592 3.947347 16 H 4.131004 4.295889 5.005971 3.453513 3.879456 6 7 8 9 10 6 C 0.000000 7 H 1.068213 0.000000 8 H 1.072350 1.817057 0.000000 9 C 3.273523 3.378219 4.156627 0.000000 10 H 3.391969 3.172288 4.383086 1.069865 0.000000 11 H 4.154102 4.369424 5.006951 1.072360 1.818796 12 C 2.833889 3.102232 3.451077 1.376628 2.127784 13 H 3.429589 3.926764 3.831186 2.108614 3.059548 14 C 2.186239 2.243381 2.636059 2.411381 2.692268 15 H 2.275994 1.813523 2.879417 2.678888 2.516196 16 H 2.609316 2.797984 2.620767 3.383333 3.753954 11 12 13 14 15 11 H 0.000000 12 C 2.135486 0.000000 13 H 2.440224 1.075319 0.000000 14 C 3.380382 1.375722 2.108272 0.000000 15 H 3.742009 2.121307 3.056449 1.070319 0.000000 16 H 4.266172 2.138851 2.447863 1.072091 1.821868 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027742 1.251385 0.192539 2 1 0 -0.822955 1.274359 1.241364 3 1 0 -1.201518 2.197197 -0.281332 4 6 0 -1.404293 0.072191 -0.407697 5 1 0 -1.707261 0.102184 -1.438996 6 6 0 -1.155926 -1.157299 0.159293 7 1 0 -0.971376 -1.244812 1.207798 8 1 0 -1.420665 -2.062195 -0.351600 9 6 0 1.159383 1.156851 0.156968 10 1 0 1.000422 1.240225 1.211668 11 1 0 1.417992 2.062313 -0.356078 12 6 0 1.398211 -0.072263 -0.415171 13 1 0 1.681672 -0.101953 -1.452031 14 6 0 1.028093 -1.250719 0.190523 15 1 0 0.841595 -1.270742 1.244278 16 1 0 1.195731 -2.197452 -0.283793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638809 3.6893051 2.3476649 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 228.6989762811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.590109543 A.U. after 14 cycles Convg = 0.4970D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002178040 -0.005069778 0.010483218 2 1 -0.003753740 0.003363426 -0.016981151 3 1 -0.000542768 0.000700199 -0.001698604 4 6 -0.003544077 0.004898285 -0.010678717 5 1 0.000256590 -0.000340937 0.000752044 6 6 0.004829039 -0.004362042 0.010106729 7 1 -0.005095957 0.003072735 -0.017553251 8 1 -0.000481657 0.000461361 -0.001091407 9 6 -0.003006123 -0.003586546 -0.009971902 10 1 0.004149205 -0.000130799 0.016321743 11 1 0.000259924 0.000422179 0.001237932 12 6 0.001859809 0.003434302 0.011476127 13 1 -0.000125786 -0.000216045 -0.000833356 14 6 -0.000059663 -0.002849572 -0.010578303 15 1 0.002789310 -0.000326100 0.017066775 16 1 0.000287853 0.000529330 0.001942124 ------------------------------------------------------------------- Cartesian Forces: Max 0.017553251 RMS 0.006577346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014006729 RMS 0.002793487 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.11121 0.00068 0.00350 0.01797 0.02211 Eigenvalues --- 0.02400 0.02809 0.03001 0.03048 0.03393 Eigenvalues --- 0.03677 0.04296 0.05025 0.06203 0.07857 Eigenvalues --- 0.09721 0.10477 0.11195 0.11559 0.11920 Eigenvalues --- 0.12116 0.12359 0.15118 0.15905 0.18865 Eigenvalues --- 0.20666 0.21308 0.35308 0.38799 0.38967 Eigenvalues --- 0.39216 0.39490 0.39919 0.40326 0.40548 Eigenvalues --- 0.40571 0.40868 0.41934 0.47606 0.47890 Eigenvalues --- 0.54660 0.965071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.27660 0.26661 -0.25689 -0.25008 0.22041 D3 D18 D23 D10 D4 1 0.21801 -0.21404 -0.21353 0.20914 0.20007 RFO step: Lambda0=1.155524425D-08 Lambda=-1.33947551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02441699 RMS(Int)= 0.00072735 Iteration 2 RMS(Cart)= 0.00070573 RMS(Int)= 0.00023187 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00023187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01989 0.00073 0.00000 0.00236 0.00243 2.02232 R2 2.02590 0.00013 0.00000 0.00068 0.00068 2.02658 R3 2.59971 -0.00043 0.00000 0.00211 0.00214 2.60185 R4 3.44674 0.01343 0.00000 0.15491 0.15492 3.60166 R5 2.03202 0.00006 0.00000 0.00035 0.00035 2.03237 R6 2.60125 -0.00009 0.00000 0.00186 0.00183 2.60307 R7 2.01863 0.00106 0.00000 0.00258 0.00251 2.02114 R8 2.02645 0.00013 0.00000 0.00061 0.00061 2.02706 R9 3.42706 0.01401 0.00000 0.15900 0.15898 3.58605 R10 2.02175 0.00094 0.00000 0.00118 0.00111 2.02286 R11 2.02647 0.00010 0.00000 0.00061 0.00061 2.02708 R12 2.60145 -0.00039 0.00000 0.00186 0.00184 2.60329 R13 2.03206 0.00004 0.00000 0.00035 0.00035 2.03240 R14 2.59974 -0.00028 0.00000 0.00213 0.00216 2.60190 R15 2.02261 0.00078 0.00000 0.00100 0.00107 2.02367 R16 2.02596 0.00009 0.00000 0.00066 0.00066 2.02662 A1 2.03289 -0.00042 0.00000 -0.00573 -0.00629 2.02659 A2 2.09323 -0.00020 0.00000 -0.00484 -0.00529 2.08794 A3 2.11646 -0.00026 0.00000 -0.00511 -0.00564 2.11082 A4 1.74686 -0.00105 0.00000 -0.05145 -0.05132 1.69554 A5 2.06198 -0.00003 0.00000 -0.00185 -0.00204 2.05994 A6 2.13708 -0.00049 0.00000 -0.00435 -0.00463 2.13244 A7 2.06099 -0.00002 0.00000 -0.00164 -0.00185 2.05914 A8 2.10441 -0.00025 0.00000 -0.00637 -0.00699 2.09742 A9 2.10939 -0.00027 0.00000 -0.00413 -0.00458 2.10481 A10 2.02768 -0.00039 0.00000 -0.00526 -0.00571 2.02197 A11 1.76565 -0.00123 0.00000 -0.05650 -0.05666 1.70900 A12 2.02826 -0.00049 0.00000 -0.00565 -0.00606 2.02220 A13 2.10026 -0.00017 0.00000 -0.00545 -0.00595 2.09432 A14 2.10972 -0.00028 0.00000 -0.00421 -0.00462 2.10509 A15 1.73761 0.00079 0.00000 -0.04448 -0.04460 1.69301 A16 2.06137 -0.00001 0.00000 -0.00168 -0.00190 2.05946 A17 2.13550 -0.00051 0.00000 -0.00419 -0.00439 2.13110 A18 2.06212 -0.00002 0.00000 -0.00180 -0.00200 2.06012 A19 2.09020 -0.00022 0.00000 -0.00396 -0.00432 2.08588 A20 2.11717 -0.00022 0.00000 -0.00526 -0.00576 2.11141 A21 2.03342 -0.00047 0.00000 -0.00610 -0.00664 2.02678 A22 1.72553 0.00090 0.00000 -0.04054 -0.04044 1.68510 D1 -1.67683 -0.00180 0.00000 -0.03168 -0.03168 -1.70851 D2 1.76312 0.00138 0.00000 0.02524 0.02515 1.78827 D3 3.02666 -0.00126 0.00000 -0.02688 -0.02689 2.99977 D4 -0.34898 -0.00394 0.00000 -0.06611 -0.06611 -0.41509 D5 0.19798 0.00211 0.00000 0.03292 0.03283 0.23081 D6 3.10552 -0.00057 0.00000 -0.00630 -0.00638 3.09914 D7 -0.05079 0.00000 0.00000 0.01079 0.01065 -0.04014 D8 0.36693 0.00403 0.00000 0.06562 0.06551 0.43244 D9 -3.09258 0.00061 0.00000 0.00626 0.00630 -3.08629 D10 -3.00859 0.00135 0.00000 0.02639 0.02629 -2.98229 D11 -0.18491 -0.00206 0.00000 -0.03297 -0.03292 -0.21783 D12 -1.69297 -0.00252 0.00000 -0.04322 -0.04309 -1.73606 D13 1.75227 0.00072 0.00000 0.01327 0.01322 1.76549 D14 -0.05961 0.00012 0.00000 0.01374 0.01354 -0.04607 D15 1.75234 0.00075 0.00000 0.01337 0.01329 1.76564 D16 -1.70401 -0.00247 0.00000 -0.03941 -0.03931 -1.74332 D17 -3.00245 0.00133 0.00000 0.02452 0.02442 -2.97802 D18 0.37824 0.00400 0.00000 0.06203 0.06192 0.44016 D19 -0.19041 -0.00208 0.00000 -0.03101 -0.03098 -0.22139 D20 -3.09291 0.00059 0.00000 0.00649 0.00652 -3.08639 D21 -0.35214 -0.00397 0.00000 -0.06414 -0.06416 -0.41630 D22 3.10889 -0.00056 0.00000 -0.00697 -0.00706 3.10183 D23 3.02865 -0.00130 0.00000 -0.02663 -0.02666 3.00199 D24 0.20649 0.00211 0.00000 0.03054 0.03044 0.23694 D25 1.77192 0.00119 0.00000 0.02210 0.02199 1.79391 D26 -1.67419 -0.00201 0.00000 -0.03227 -0.03229 -1.70648 Item Value Threshold Converged? Maximum Force 0.014007 0.000450 NO RMS Force 0.002793 0.000300 NO Maximum Displacement 0.085070 0.001800 NO RMS Displacement 0.024447 0.001200 NO Predicted change in Energy=-5.391930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839483 0.970670 -1.071256 2 1 0 0.653679 1.992886 -0.814736 3 1 0 1.784369 0.764519 -1.534698 4 6 0 -0.217866 0.098372 -1.200871 5 1 0 -0.017271 -0.884956 -1.587518 6 6 0 -1.426848 0.313111 -0.576593 7 1 0 -1.725307 1.304845 -0.309574 8 1 0 -2.216952 -0.408272 -0.653852 9 6 0 1.358340 0.820427 1.030422 10 1 0 1.144877 1.869349 1.022648 11 1 0 2.396440 0.553825 0.986552 12 6 0 0.425734 -0.068593 1.517934 13 1 0 0.726891 -1.092000 1.654489 14 6 0 -0.921214 0.216646 1.529089 15 1 0 -1.244286 1.237624 1.524872 16 1 0 -1.634929 -0.503078 1.879435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070164 0.000000 3 H 1.072421 1.818155 0.000000 4 C 1.376841 2.120819 2.136384 0.000000 5 H 2.108056 3.054397 2.443249 1.075485 0.000000 6 C 2.411085 2.684576 3.381368 1.377488 2.108137 7 H 2.696291 2.527482 3.756423 2.126586 3.057084 8 H 3.378979 3.745927 4.261678 2.133603 2.436710 9 C 2.169984 2.296913 2.600858 2.825678 3.413831 10 H 2.298983 1.905916 2.858254 3.152375 3.968595 11 H 2.613895 2.890112 2.603022 3.439019 3.810764 12 C 2.820489 3.121378 3.443621 2.798928 3.241379 13 H 3.420083 3.952082 3.838729 3.234599 3.332755 14 C 3.229613 3.335991 4.123971 2.821590 3.426935 15 H 3.339646 3.105875 4.330998 3.127476 3.962055 16 H 4.123254 4.327369 4.995468 3.443559 3.844790 6 7 8 9 10 6 C 0.000000 7 H 1.069539 0.000000 8 H 1.072673 1.815217 0.000000 9 C 3.255325 3.396929 4.138743 0.000000 10 H 3.404881 3.214255 4.393188 1.070450 0.000000 11 H 4.137499 4.385519 4.989984 1.072685 1.816127 12 C 2.822198 3.138964 3.437415 1.377600 2.125581 13 H 3.404505 3.951669 3.802911 2.108451 3.056718 14 C 2.167688 2.282855 2.614324 2.410309 2.693816 15 H 2.303086 1.897654 2.898601 2.681827 2.521787 16 H 2.596447 2.840513 2.601016 3.381146 3.753640 11 12 13 14 15 11 H 0.000000 12 C 2.133883 0.000000 13 H 2.437678 1.075502 0.000000 14 C 3.378590 1.376864 2.108205 0.000000 15 H 3.743295 2.120192 3.054421 1.070883 0.000000 16 H 4.262185 2.136771 2.444508 1.072442 1.818890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035636 1.239336 0.189342 2 1 0 -0.887103 1.272841 1.248618 3 1 0 -1.220485 2.179977 -0.291398 4 6 0 -1.399999 0.054443 -0.409790 5 1 0 -1.671738 0.076847 -1.450138 6 6 0 -1.130996 -1.169704 0.161678 7 1 0 -1.000874 -1.251918 1.220084 8 1 0 -1.381067 -2.078261 -0.350783 9 6 0 1.133028 1.169384 0.160419 10 1 0 1.018472 1.248817 1.221754 11 1 0 1.379824 2.078351 -0.352925 12 6 0 1.396802 -0.054587 -0.414125 13 1 0 1.657457 -0.076992 -1.457323 14 6 0 1.035428 -1.238788 0.188228 15 1 0 0.896465 -1.269862 1.249601 16 1 0 1.217282 -2.180298 -0.292003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603013 3.7191923 2.3620688 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 228.9115722011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.595540606 A.U. after 12 cycles Convg = 0.4395D-08 -V/T = 2.0014 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 0.001537691 -0.003343794 0.007955753 2 1 -0.002521699 0.002246155 -0.012695023 3 1 -0.000373879 0.000475909 -0.001271106 4 6 -0.002565993 0.003325369 -0.008021900 5 1 0.000181227 -0.000238045 0.000500321 6 6 0.003385153 -0.003002509 0.007655033 7 1 -0.003716102 0.002078596 -0.012957266 8 1 -0.000388045 0.000331178 -0.000857608 9 6 -0.002131295 -0.002420106 -0.007529762 10 1 0.003093851 0.000000341 0.012153438 11 1 0.000225098 0.000282872 0.000940777 12 6 0.001444770 0.002223675 0.008441380 13 1 -0.000089085 -0.000158610 -0.000534254 14 6 -0.000210881 -0.001789891 -0.007987934 15 1 0.001918063 -0.000321408 0.012802286 16 1 0.000211126 0.000310266 0.001405865 ------------------------------------------------------------------- Cartesian Forces: Max 0.012957266 RMS 0.004874816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010318754 RMS 0.002064125 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.11082 0.00069 0.00348 0.01746 0.02209 Eigenvalues --- 0.02399 0.02795 0.02983 0.03040 0.03393 Eigenvalues --- 0.03660 0.04284 0.04956 0.06194 0.07849 Eigenvalues --- 0.09609 0.10219 0.11081 0.11429 0.11791 Eigenvalues --- 0.11939 0.12244 0.15032 0.15791 0.18781 Eigenvalues --- 0.20618 0.21232 0.35222 0.38796 0.38964 Eigenvalues --- 0.39214 0.39456 0.39866 0.40324 0.40538 Eigenvalues --- 0.40566 0.40842 0.41933 0.47580 0.47881 Eigenvalues --- 0.54648 0.963991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.27519 0.26652 -0.25585 -0.24970 0.22020 D3 D23 D18 D10 D4 1 0.21838 -0.21341 -0.21336 0.20970 0.20013 RFO step: Lambda0=2.310254078D-09 Lambda=-8.90652725D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.02442332 RMS(Int)= 0.00071441 Iteration 2 RMS(Cart)= 0.00069190 RMS(Int)= 0.00022433 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00022433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02232 0.00051 0.00000 0.00221 0.00229 2.02460 R2 2.02658 0.00013 0.00000 0.00087 0.00087 2.02745 R3 2.60185 -0.00003 0.00000 0.00279 0.00282 2.60467 R4 3.60166 0.00993 0.00000 0.15711 0.15712 3.75878 R5 2.03237 0.00007 0.00000 0.00046 0.00046 2.03283 R6 2.60307 0.00020 0.00000 0.00251 0.00248 2.60555 R7 2.02114 0.00081 0.00000 0.00257 0.00250 2.02364 R8 2.02706 0.00012 0.00000 0.00077 0.00077 2.02783 R9 3.58605 0.01032 0.00000 0.16114 0.16113 3.74718 R10 2.02286 0.00079 0.00000 0.00167 0.00160 2.02445 R11 2.02708 0.00011 0.00000 0.00076 0.00076 2.02784 R12 2.60329 0.00001 0.00000 0.00243 0.00240 2.60569 R13 2.03240 0.00006 0.00000 0.00045 0.00045 2.03285 R14 2.60190 0.00009 0.00000 0.00277 0.00280 2.60470 R15 2.02367 0.00061 0.00000 0.00141 0.00149 2.02516 R16 2.02662 0.00011 0.00000 0.00084 0.00084 2.02746 A1 2.02659 -0.00041 0.00000 -0.00718 -0.00774 2.01886 A2 2.08794 -0.00012 0.00000 -0.00474 -0.00516 2.08278 A3 2.11082 -0.00026 0.00000 -0.00638 -0.00690 2.10392 A4 1.69554 -0.00062 0.00000 -0.04856 -0.04842 1.64712 A5 2.05994 -0.00008 0.00000 -0.00248 -0.00266 2.05728 A6 2.13244 -0.00032 0.00000 -0.00409 -0.00433 2.12811 A7 2.05914 -0.00007 0.00000 -0.00228 -0.00250 2.05664 A8 2.09742 -0.00027 0.00000 -0.00706 -0.00764 2.08977 A9 2.10481 -0.00022 0.00000 -0.00499 -0.00542 2.09939 A10 2.02197 -0.00033 0.00000 -0.00622 -0.00666 2.01532 A11 1.70900 -0.00078 0.00000 -0.05342 -0.05358 1.65542 A12 2.02220 -0.00038 0.00000 -0.00646 -0.00686 2.01534 A13 2.09432 -0.00018 0.00000 -0.00604 -0.00652 2.08780 A14 2.10509 -0.00024 0.00000 -0.00510 -0.00551 2.09958 A15 1.69301 0.00040 0.00000 -0.04634 -0.04647 1.64654 A16 2.05946 -0.00006 0.00000 -0.00236 -0.00257 2.05689 A17 2.13110 -0.00033 0.00000 -0.00376 -0.00393 2.12717 A18 2.06012 -0.00008 0.00000 -0.00247 -0.00266 2.05746 A19 2.08588 -0.00014 0.00000 -0.00402 -0.00436 2.08153 A20 2.11141 -0.00024 0.00000 -0.00653 -0.00703 2.10438 A21 2.02678 -0.00041 0.00000 -0.00731 -0.00785 2.01893 A22 1.68510 0.00049 0.00000 -0.04284 -0.04272 1.64238 D1 -1.70851 -0.00135 0.00000 -0.03128 -0.03125 -1.73976 D2 1.78827 0.00106 0.00000 0.02408 0.02401 1.81228 D3 2.99977 -0.00102 0.00000 -0.02797 -0.02798 2.97178 D4 -0.41509 -0.00300 0.00000 -0.06572 -0.06571 -0.48080 D5 0.23081 0.00153 0.00000 0.03026 0.03017 0.26098 D6 3.09914 -0.00045 0.00000 -0.00749 -0.00756 3.09158 D7 -0.04014 0.00011 0.00000 0.01199 0.01184 -0.02830 D8 0.43244 0.00300 0.00000 0.06313 0.06300 0.49544 D9 -3.08629 0.00044 0.00000 0.00567 0.00570 -3.08059 D10 -2.98229 0.00102 0.00000 0.02537 0.02526 -2.95703 D11 -0.21783 -0.00154 0.00000 -0.03209 -0.03204 -0.24988 D12 -1.73606 -0.00183 0.00000 -0.04173 -0.04162 -1.77768 D13 1.76549 0.00059 0.00000 0.01285 0.01276 1.77824 D14 -0.04607 0.00020 0.00000 0.01438 0.01418 -0.03190 D15 1.76564 0.00060 0.00000 0.01279 0.01270 1.77833 D16 -1.74332 -0.00177 0.00000 -0.03863 -0.03855 -1.78187 D17 -2.97802 0.00098 0.00000 0.02383 0.02373 -2.95429 D18 0.44016 0.00294 0.00000 0.05996 0.05983 0.50000 D19 -0.22139 -0.00152 0.00000 -0.03035 -0.03031 -0.25170 D20 -3.08639 0.00043 0.00000 0.00577 0.00579 -3.08059 D21 -0.41630 -0.00300 0.00000 -0.06430 -0.06430 -0.48060 D22 3.10183 -0.00046 0.00000 -0.00811 -0.00819 3.09365 D23 3.00199 -0.00104 0.00000 -0.02818 -0.02820 2.97379 D24 0.23694 0.00150 0.00000 0.02801 0.02791 0.26485 D25 1.79391 0.00091 0.00000 0.02162 0.02154 1.81545 D26 -1.70648 -0.00148 0.00000 -0.03180 -0.03178 -1.73826 Item Value Threshold Converged? Maximum Force 0.010319 0.000450 NO RMS Force 0.002064 0.000300 NO Maximum Displacement 0.087458 0.001800 NO RMS Displacement 0.024467 0.001200 NO Predicted change in Energy=-3.833351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843631 0.968558 -1.064077 2 1 0 0.651942 2.002900 -0.861017 3 1 0 1.787057 0.752893 -1.527227 4 6 0 -0.217203 0.098668 -1.197195 5 1 0 -0.011411 -0.894193 -1.556452 6 6 0 -1.423763 0.318131 -0.567007 7 1 0 -1.735061 1.319423 -0.349628 8 1 0 -2.213523 -0.404320 -0.643450 9 6 0 1.353152 0.823927 1.021755 10 1 0 1.149489 1.874969 1.060555 11 1 0 2.391400 0.556383 0.977294 12 6 0 0.425281 -0.068759 1.515162 13 1 0 0.725319 -1.095897 1.625508 14 6 0 -0.923951 0.212959 1.521805 15 1 0 -1.245659 1.234062 1.570052 16 1 0 -1.631561 -0.514329 1.870267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071374 0.000000 3 H 1.072880 1.815170 0.000000 4 C 1.378332 2.120030 2.134007 0.000000 5 H 2.107931 3.052346 2.438899 1.075727 0.000000 6 C 2.410645 2.689506 3.379409 1.378799 2.107954 7 H 2.698740 2.535043 3.756729 2.124266 3.054094 8 H 3.377560 3.748724 4.257328 2.131883 2.433690 9 C 2.152028 2.329485 2.586625 2.813495 3.385427 10 H 2.330063 1.989059 2.891741 3.181278 3.983048 11 H 2.594740 2.915050 2.583888 3.426765 3.781209 12 C 2.811320 3.160597 3.433027 2.792436 3.210429 13 H 3.392616 3.973756 3.805923 3.206710 3.272358 14 C 3.222121 3.371226 4.115543 2.811676 3.396202 15 H 3.372575 3.178380 4.361425 3.162989 3.978425 16 H 4.115327 4.360131 4.983550 3.433002 3.809408 6 7 8 9 10 6 C 0.000000 7 H 1.070863 0.000000 8 H 1.073080 1.812884 0.000000 9 C 3.239020 3.415152 4.123429 0.000000 10 H 3.419697 3.258508 4.405524 1.071295 0.000000 11 H 4.122753 4.401208 4.975447 1.073087 1.813269 12 C 2.811418 3.173574 3.425711 1.378870 2.123493 13 H 3.380111 3.973462 3.776671 2.108179 3.053709 14 C 2.150351 2.320436 2.594680 2.410089 2.697069 15 H 2.331881 1.982920 2.919015 2.687501 2.531222 16 H 2.583887 2.881197 2.582549 3.379263 3.754813 11 12 13 14 15 11 H 0.000000 12 C 2.132071 0.000000 13 H 2.434345 1.075738 0.000000 14 C 3.377274 1.378345 2.108068 0.000000 15 H 3.746840 2.119528 3.052301 1.071669 0.000000 16 H 4.257704 2.134300 2.439880 1.072887 1.815467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043144 1.228080 0.185778 2 1 0 -0.949825 1.273547 1.252112 3 1 0 -1.238753 2.162422 -0.303930 4 6 0 -1.396612 0.036953 -0.410942 5 1 0 -1.639321 0.051973 -1.458823 6 6 0 -1.106949 -1.181635 0.165449 7 1 0 -1.028556 -1.260181 1.230546 8 1 0 -1.344315 -2.093366 -0.348266 9 6 0 1.108277 1.181419 0.164807 10 1 0 1.039065 1.258314 1.231095 11 1 0 1.343814 2.093403 -0.349316 12 6 0 1.394841 -0.037091 -0.413463 13 1 0 1.631376 -0.052191 -1.462765 14 6 0 1.042818 -1.227694 0.185186 15 1 0 0.954213 -1.271396 1.252291 16 1 0 1.236920 -2.162716 -0.303841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5553466 3.7461270 2.3743131 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 229.0708264339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.599406985 A.U. after 11 cycles Convg = 0.6824D-08 -V/T = 2.0015 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 0.000885570 -0.001917184 0.005116569 2 1 -0.001548096 0.001383964 -0.008591050 3 1 -0.000207584 0.000262884 -0.000804818 4 6 -0.001598182 0.001969392 -0.005266009 5 1 0.000117765 -0.000146712 0.000279940 6 6 0.002044169 -0.001851842 0.004923900 7 1 -0.002467642 0.001328223 -0.008650789 8 1 -0.000266456 0.000198031 -0.000570672 9 6 -0.001266770 -0.001532451 -0.004829250 10 1 0.002055463 0.000100852 0.008164356 11 1 0.000168588 0.000160920 0.000615942 12 6 0.001001825 0.001261460 0.005492195 13 1 -0.000062277 -0.000108126 -0.000297162 14 6 -0.000186882 -0.000986666 -0.005157835 15 1 0.001201018 -0.000259850 0.008695980 16 1 0.000129491 0.000137106 0.000878702 ------------------------------------------------------------------- Cartesian Forces: Max 0.008695980 RMS 0.003213855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007091201 RMS 0.001407667 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.11037 0.00071 0.00345 0.01695 0.02206 Eigenvalues --- 0.02398 0.02778 0.02962 0.03033 0.03392 Eigenvalues --- 0.03642 0.04271 0.04903 0.06184 0.07837 Eigenvalues --- 0.09469 0.09927 0.10945 0.11284 0.11646 Eigenvalues --- 0.11756 0.12130 0.14938 0.15664 0.18686 Eigenvalues --- 0.20567 0.21150 0.35123 0.38792 0.38960 Eigenvalues --- 0.39211 0.39420 0.39806 0.40322 0.40528 Eigenvalues --- 0.40560 0.40815 0.41932 0.47551 0.47872 Eigenvalues --- 0.54640 0.962931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.27363 0.26637 -0.25470 -0.24932 0.22010 D3 D23 D18 D10 D4 1 0.21867 -0.21323 -0.21255 0.21030 0.20011 RFO step: Lambda0=2.621275134D-09 Lambda=-4.88699564D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.02497946 RMS(Int)= 0.00070054 Iteration 2 RMS(Cart)= 0.00069480 RMS(Int)= 0.00020453 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00020453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02460 0.00036 0.00000 0.00218 0.00225 2.02686 R2 2.02745 0.00011 0.00000 0.00101 0.00101 2.02846 R3 2.60467 0.00015 0.00000 0.00326 0.00329 2.60796 R4 3.75878 0.00685 0.00000 0.16158 0.16158 3.92036 R5 2.03283 0.00006 0.00000 0.00055 0.00055 2.03338 R6 2.60555 0.00032 0.00000 0.00289 0.00286 2.60841 R7 2.02364 0.00061 0.00000 0.00259 0.00251 2.02615 R8 2.02783 0.00010 0.00000 0.00088 0.00088 2.02871 R9 3.74718 0.00709 0.00000 0.16556 0.16555 3.91273 R10 2.02445 0.00068 0.00000 0.00208 0.00200 2.02645 R11 2.02784 0.00010 0.00000 0.00087 0.00087 2.02871 R12 2.60569 0.00018 0.00000 0.00279 0.00276 2.60845 R13 2.03285 0.00006 0.00000 0.00054 0.00054 2.03339 R14 2.60470 0.00026 0.00000 0.00321 0.00324 2.60794 R15 2.02516 0.00049 0.00000 0.00177 0.00184 2.02701 R16 2.02746 0.00011 0.00000 0.00099 0.00099 2.02845 A1 2.01886 -0.00033 0.00000 -0.00827 -0.00877 2.01009 A2 2.08278 -0.00006 0.00000 -0.00435 -0.00471 2.07807 A3 2.10392 -0.00021 0.00000 -0.00741 -0.00789 2.09604 A4 1.64712 -0.00009 0.00000 -0.04671 -0.04655 1.60057 A5 2.05728 -0.00008 0.00000 -0.00308 -0.00324 2.05404 A6 2.12811 -0.00019 0.00000 -0.00346 -0.00365 2.12447 A7 2.05664 -0.00007 0.00000 -0.00287 -0.00307 2.05357 A8 2.08977 -0.00023 0.00000 -0.00729 -0.00780 2.08198 A9 2.09939 -0.00015 0.00000 -0.00554 -0.00593 2.09346 A10 2.01532 -0.00023 0.00000 -0.00694 -0.00731 2.00800 A11 1.65542 -0.00020 0.00000 -0.05104 -0.05120 1.60422 A12 2.01534 -0.00026 0.00000 -0.00704 -0.00739 2.00795 A13 2.08780 -0.00016 0.00000 -0.00635 -0.00679 2.08101 A14 2.09958 -0.00017 0.00000 -0.00568 -0.00605 2.09354 A15 1.64654 0.00048 0.00000 -0.04690 -0.04704 1.59949 A16 2.05689 -0.00007 0.00000 -0.00297 -0.00317 2.05372 A17 2.12717 -0.00019 0.00000 -0.00303 -0.00316 2.12401 A18 2.05746 -0.00009 0.00000 -0.00311 -0.00328 2.05419 A19 2.08153 -0.00008 0.00000 -0.00380 -0.00410 2.07743 A20 2.10438 -0.00021 0.00000 -0.00758 -0.00805 2.09633 A21 2.01893 -0.00032 0.00000 -0.00825 -0.00875 2.01018 A22 1.64238 0.00053 0.00000 -0.04399 -0.04385 1.59853 D1 -1.73976 -0.00087 0.00000 -0.02996 -0.02991 -1.76967 D2 1.81228 0.00069 0.00000 0.02203 0.02199 1.83427 D3 2.97178 -0.00071 0.00000 -0.02876 -0.02878 2.94300 D4 -0.48080 -0.00200 0.00000 -0.06383 -0.06382 -0.54461 D5 0.26098 0.00095 0.00000 0.02596 0.02587 0.28685 D6 3.09158 -0.00034 0.00000 -0.00911 -0.00917 3.08241 D7 -0.02830 0.00012 0.00000 0.01346 0.01330 -0.01501 D8 0.49544 0.00195 0.00000 0.05847 0.05832 0.55377 D9 -3.08059 0.00029 0.00000 0.00505 0.00506 -3.07553 D10 -2.95703 0.00066 0.00000 0.02337 0.02327 -2.93376 D11 -0.24988 -0.00100 0.00000 -0.03005 -0.03000 -0.27988 D12 -1.77768 -0.00116 0.00000 -0.03965 -0.03957 -1.81726 D13 1.77824 0.00040 0.00000 0.01095 0.01084 1.78909 D14 -0.03190 0.00018 0.00000 0.01532 0.01512 -0.01678 D15 1.77833 0.00041 0.00000 0.01095 0.01084 1.78917 D16 -1.78187 -0.00110 0.00000 -0.03735 -0.03729 -1.81916 D17 -2.95429 0.00062 0.00000 0.02229 0.02219 -2.93210 D18 0.50000 0.00190 0.00000 0.05606 0.05593 0.55593 D19 -0.25170 -0.00098 0.00000 -0.02870 -0.02866 -0.28036 D20 -3.08059 0.00030 0.00000 0.00507 0.00508 -3.07552 D21 -0.48060 -0.00202 0.00000 -0.06313 -0.06312 -0.54372 D22 3.09365 -0.00035 0.00000 -0.00974 -0.00981 3.08384 D23 2.97379 -0.00074 0.00000 -0.02937 -0.02939 2.94439 D24 0.26485 0.00093 0.00000 0.02401 0.02392 0.28877 D25 1.81545 0.00060 0.00000 0.02022 0.02019 1.83563 D26 -1.73826 -0.00096 0.00000 -0.03053 -0.03049 -1.76875 Item Value Threshold Converged? Maximum Force 0.007091 0.000450 NO RMS Force 0.001408 0.000300 NO Maximum Displacement 0.092341 0.001800 NO RMS Displacement 0.025048 0.001200 NO Predicted change in Energy=-2.344343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847886 0.966312 -1.058559 2 1 0 0.654016 2.010682 -0.909881 3 1 0 1.789743 0.738010 -1.520085 4 6 0 -0.217288 0.099331 -1.194001 5 1 0 -0.007504 -0.902361 -1.526298 6 6 0 -1.421821 0.324662 -0.558713 7 1 0 -1.744795 1.332876 -0.389040 8 1 0 -2.211285 -0.398869 -0.634568 9 6 0 1.348199 0.829660 1.014883 10 1 0 1.154574 1.881012 1.099211 11 1 0 2.386591 0.560936 0.969776 12 6 0 0.425080 -0.067838 1.512541 13 1 0 0.724550 -1.097958 1.596182 14 6 0 -0.926833 0.209447 1.516128 15 1 0 -1.249098 1.227401 1.618506 16 1 0 -1.626875 -0.527928 1.860264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072567 0.000000 3 H 1.073416 1.811606 0.000000 4 C 1.380072 2.119708 2.131295 0.000000 5 H 2.107703 3.050148 2.433301 1.076019 0.000000 6 C 2.411044 2.697237 3.377756 1.380313 2.107628 7 H 2.702706 2.546565 3.758469 2.121998 3.050873 8 H 3.376687 3.753890 4.252630 2.130069 2.430091 9 C 2.137323 2.362503 2.574766 2.804157 3.360867 10 H 2.363621 2.074566 2.927559 3.211730 3.998861 11 H 2.578000 2.938825 2.566513 3.416898 3.755438 12 C 2.803352 3.200122 3.421770 2.786745 3.180896 13 H 3.365126 3.993617 3.770482 3.178943 3.213105 14 C 3.217372 3.410140 4.108254 2.803636 3.367141 15 H 3.410599 3.260079 4.395999 3.201151 3.995903 16 H 4.108129 4.395533 4.970175 3.421830 3.772448 6 7 8 9 10 6 C 0.000000 7 H 1.072193 0.000000 8 H 1.073547 1.810204 0.000000 9 C 3.225560 3.433779 4.110949 0.000000 10 H 3.436386 3.304797 4.419599 1.072354 0.000000 11 H 4.110487 4.417083 4.963427 1.073548 1.810309 12 C 2.802711 3.207237 3.416150 1.380331 2.121560 13 H 3.357727 3.993461 3.752879 2.107738 3.050600 14 C 2.136177 2.358139 2.577859 2.410743 2.701889 15 H 2.363272 2.070527 2.940561 2.696018 2.544506 16 H 2.573015 2.921621 2.565614 3.377689 3.757480 11 12 13 14 15 11 H 0.000000 12 C 2.130134 0.000000 13 H 2.430369 1.076023 0.000000 14 C 3.376510 1.380061 2.107790 0.000000 15 H 3.752767 2.119374 3.050095 1.072645 0.000000 16 H 4.252823 2.131459 2.433901 1.073411 1.811724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052510 1.216786 0.181772 2 1 0 -1.014099 1.276001 1.252014 3 1 0 -1.257942 2.143399 -0.319635 4 6 0 -1.393813 0.018427 -0.411563 5 1 0 -1.608574 0.025836 -1.465906 6 6 0 -1.083731 -1.194030 0.170725 7 1 0 -1.054317 -1.270217 1.239804 8 1 0 -1.308402 -2.108861 -0.344165 9 6 0 1.084660 1.193923 0.170398 10 1 0 1.060421 1.269382 1.239818 11 1 0 1.308215 2.108831 -0.344841 12 6 0 1.392686 -0.018535 -0.413022 13 1 0 1.604112 -0.026012 -1.468043 14 6 0 1.052300 -1.216578 0.181453 15 1 0 1.016170 -1.274710 1.251912 16 1 0 1.256859 -2.143607 -0.319531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5485569 3.7671666 2.3832580 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 229.1436485642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.601783846 A.U. after 11 cycles Convg = 0.4410D-08 -V/T = 2.0015 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 0.000295291 -0.000824323 0.002196722 2 1 -0.000805394 0.000733403 -0.004629196 3 1 -0.000063780 0.000084345 -0.000340241 4 6 -0.000693206 0.000856892 -0.002513150 5 1 0.000062779 -0.000063580 0.000101425 6 6 0.000836637 -0.000956066 0.002108697 7 1 -0.001316308 0.000798936 -0.004595880 8 1 -0.000122215 0.000075159 -0.000262918 9 6 -0.000424314 -0.000887718 -0.002058081 10 1 0.001027879 0.000202578 0.004347986 11 1 0.000088137 0.000055395 0.000283181 12 6 0.000522759 0.000528273 0.002642999 13 1 -0.000042486 -0.000058208 -0.000117401 14 6 -0.000029912 -0.000457856 -0.002256181 15 1 0.000614192 -0.000107282 0.004712844 16 1 0.000049941 0.000020053 0.000379194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004712844 RMS 0.001622941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004146844 RMS 0.000810934 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.10987 0.00072 0.00342 0.01635 0.02203 Eigenvalues --- 0.02398 0.02760 0.02939 0.03025 0.03392 Eigenvalues --- 0.03623 0.04257 0.04860 0.06173 0.07822 Eigenvalues --- 0.09276 0.09633 0.10789 0.11133 0.11486 Eigenvalues --- 0.11590 0.12023 0.14840 0.15530 0.18580 Eigenvalues --- 0.20513 0.21068 0.35014 0.38787 0.38955 Eigenvalues --- 0.39209 0.39382 0.39742 0.40321 0.40520 Eigenvalues --- 0.40555 0.40791 0.41931 0.47519 0.47864 Eigenvalues --- 0.54635 0.961711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.27193 0.26628 -0.25350 -0.24900 0.22004 D3 D23 D18 D10 D4 1 0.21891 -0.21298 -0.21168 0.21089 0.20008 RFO step: Lambda0=1.067812097D-08 Lambda=-1.68989632D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.02601656 RMS(Int)= 0.00066738 Iteration 2 RMS(Cart)= 0.00066826 RMS(Int)= 0.00016414 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00016414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02686 0.00025 0.00000 0.00209 0.00216 2.02902 R2 2.02846 0.00007 0.00000 0.00108 0.00108 2.02954 R3 2.60796 0.00013 0.00000 0.00328 0.00330 2.61126 R4 3.92036 0.00402 0.00000 0.16982 0.16982 4.09018 R5 2.03338 0.00004 0.00000 0.00063 0.00063 2.03401 R6 2.60841 0.00026 0.00000 0.00297 0.00294 2.61135 R7 2.02615 0.00046 0.00000 0.00288 0.00281 2.02896 R8 2.02871 0.00006 0.00000 0.00092 0.00092 2.02963 R9 3.91273 0.00415 0.00000 0.17403 0.17403 4.08676 R10 2.02645 0.00056 0.00000 0.00261 0.00254 2.02900 R11 2.02871 0.00006 0.00000 0.00092 0.00092 2.02963 R12 2.60845 0.00016 0.00000 0.00288 0.00285 2.61130 R13 2.03339 0.00003 0.00000 0.00063 0.00063 2.03401 R14 2.60794 0.00022 0.00000 0.00331 0.00334 2.61128 R15 2.02701 0.00038 0.00000 0.00199 0.00206 2.02907 R16 2.02845 0.00008 0.00000 0.00108 0.00108 2.02953 A1 2.01009 -0.00019 0.00000 -0.00844 -0.00883 2.00125 A2 2.07807 0.00000 0.00000 -0.00389 -0.00418 2.07389 A3 2.09604 -0.00012 0.00000 -0.00767 -0.00805 2.08799 A4 1.60057 0.00043 0.00000 -0.04580 -0.04564 1.55493 A5 2.05404 -0.00006 0.00000 -0.00348 -0.00361 2.05043 A6 2.12447 -0.00010 0.00000 -0.00229 -0.00241 2.12205 A7 2.05357 -0.00004 0.00000 -0.00328 -0.00344 2.05013 A8 2.08198 -0.00015 0.00000 -0.00671 -0.00712 2.07486 A9 2.09346 -0.00006 0.00000 -0.00564 -0.00594 2.08752 A10 2.00800 -0.00010 0.00000 -0.00705 -0.00732 2.00069 A11 1.60422 0.00038 0.00000 -0.04872 -0.04887 1.55535 A12 2.00795 -0.00011 0.00000 -0.00712 -0.00738 2.00057 A13 2.08101 -0.00012 0.00000 -0.00573 -0.00608 2.07493 A14 2.09354 -0.00008 0.00000 -0.00588 -0.00617 2.08737 A15 1.59949 0.00079 0.00000 -0.04598 -0.04611 1.55338 A16 2.05372 -0.00003 0.00000 -0.00353 -0.00370 2.05002 A17 2.12401 -0.00010 0.00000 -0.00153 -0.00159 2.12242 A18 2.05419 -0.00006 0.00000 -0.00373 -0.00387 2.05032 A19 2.07743 -0.00002 0.00000 -0.00313 -0.00336 2.07407 A20 2.09633 -0.00013 0.00000 -0.00805 -0.00844 2.08790 A21 2.01018 -0.00018 0.00000 -0.00850 -0.00890 2.00128 A22 1.59853 0.00077 0.00000 -0.04447 -0.04433 1.55420 D1 -1.76967 -0.00040 0.00000 -0.02554 -0.02546 -1.79513 D2 1.83427 0.00032 0.00000 0.02019 0.02020 1.85448 D3 2.94300 -0.00036 0.00000 -0.02859 -0.02861 2.91439 D4 -0.54461 -0.00098 0.00000 -0.05885 -0.05883 -0.60345 D5 0.28685 0.00040 0.00000 0.01956 0.01948 0.30633 D6 3.08241 -0.00022 0.00000 -0.01070 -0.01073 3.07168 D7 -0.01501 0.00008 0.00000 0.01301 0.01286 -0.00215 D8 0.55377 0.00091 0.00000 0.05060 0.05046 0.60423 D9 -3.07553 0.00016 0.00000 0.00435 0.00433 -3.07120 D10 -2.93376 0.00029 0.00000 0.02031 0.02022 -2.91355 D11 -0.27988 -0.00046 0.00000 -0.02594 -0.02591 -0.30579 D12 -1.81726 -0.00051 0.00000 -0.03529 -0.03527 -1.85252 D13 1.78909 0.00020 0.00000 0.00841 0.00828 1.79737 D14 -0.01678 0.00010 0.00000 0.01528 0.01509 -0.00169 D15 1.78917 0.00021 0.00000 0.00900 0.00888 1.79805 D16 -1.81916 -0.00047 0.00000 -0.03310 -0.03310 -1.85226 D17 -2.93210 0.00026 0.00000 0.01952 0.01944 -2.91266 D18 0.55593 0.00090 0.00000 0.04893 0.04880 0.60473 D19 -0.28036 -0.00047 0.00000 -0.02500 -0.02497 -0.30533 D20 -3.07552 0.00017 0.00000 0.00441 0.00440 -3.07112 D21 -0.54372 -0.00102 0.00000 -0.05883 -0.05882 -0.60254 D22 3.08384 -0.00023 0.00000 -0.01147 -0.01151 3.07233 D23 2.94439 -0.00039 0.00000 -0.02945 -0.02948 2.91491 D24 0.28877 0.00041 0.00000 0.01791 0.01783 0.30660 D25 1.83563 0.00029 0.00000 0.01825 0.01828 1.85391 D26 -1.76875 -0.00046 0.00000 -0.02681 -0.02674 -1.79549 Item Value Threshold Converged? Maximum Force 0.004147 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.098865 0.001800 NO RMS Displacement 0.026089 0.001200 NO Predicted change in Energy=-9.208452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851448 0.964772 -1.055794 2 1 0 0.657999 2.016756 -0.962198 3 1 0 1.792395 0.721030 -1.512587 4 6 0 -0.217945 0.100155 -1.190919 5 1 0 -0.004632 -0.909825 -1.495830 6 6 0 -1.421671 0.332609 -0.553292 7 1 0 -1.755594 1.345453 -0.429078 8 1 0 -2.210243 -0.392775 -0.627592 9 6 0 1.344383 0.837091 1.011106 10 1 0 1.161457 1.887348 1.138884 11 1 0 2.382615 0.566130 0.964184 12 6 0 0.425185 -0.066095 1.509918 13 1 0 0.724067 -1.098595 1.566039 14 6 0 -0.929476 0.206548 1.513395 15 1 0 -1.253752 1.217996 1.670646 16 1 0 -1.621097 -0.543223 1.849463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073710 0.000000 3 H 1.073988 1.807952 0.000000 4 C 1.381819 2.119658 2.128480 0.000000 5 H 2.107277 3.047740 2.426783 1.076352 0.000000 6 C 2.412304 2.707136 3.376587 1.381867 2.107136 7 H 2.708203 2.561308 3.761931 2.120267 3.047968 8 H 3.376425 3.760933 4.247928 2.128278 2.426088 9 C 2.128701 2.399305 2.565778 2.798725 3.340102 10 H 2.400804 2.164431 2.964570 3.244193 4.015676 11 H 2.565872 2.964720 2.550833 3.409475 3.732166 12 C 2.797726 3.240961 3.409453 2.781326 3.151372 13 H 3.338821 4.012701 3.732332 3.150430 3.153043 14 C 3.216727 3.453331 4.102420 2.798376 3.340219 15 H 3.453906 3.350325 4.433843 3.242070 4.014286 16 H 4.102200 4.433194 4.955163 3.409793 3.733409 6 7 8 9 10 6 C 0.000000 7 H 1.073679 0.000000 8 H 1.074034 1.807636 0.000000 9 C 3.217592 3.455781 4.102837 0.000000 10 H 3.457343 3.355792 4.437089 1.073699 0.000000 11 H 4.102421 4.435460 4.954554 1.074034 1.807586 12 C 2.797620 3.241600 3.408981 1.381840 2.120307 13 H 3.338279 4.012803 3.731003 2.107041 3.047889 14 C 2.128225 2.398495 2.565810 2.412533 2.708754 15 H 2.399585 2.162621 2.965022 2.707469 2.562038 16 H 2.565167 2.962588 2.550594 3.376711 3.762340 11 12 13 14 15 11 H 0.000000 12 C 2.128161 0.000000 13 H 2.425762 1.076354 0.000000 14 C 3.376519 1.381829 2.107220 0.000000 15 H 3.761275 2.119800 3.047837 1.073737 0.000000 16 H 4.247834 2.128429 2.426636 1.073981 1.807985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061756 1.208014 0.177948 2 1 0 -1.078111 1.281556 1.249011 3 1 0 -1.271478 2.126540 -0.337589 4 6 0 -1.391071 0.002733 -0.412199 5 1 0 -1.577685 0.003321 -1.472250 6 6 0 -1.066390 -1.204285 0.177078 7 1 0 -1.083450 -1.279747 1.247966 8 1 0 -1.279444 -2.121381 -0.339733 9 6 0 1.066941 1.204406 0.176881 10 1 0 1.086319 1.280223 1.247724 11 1 0 1.279348 2.121282 -0.340585 12 6 0 1.390250 -0.002761 -0.412782 13 1 0 1.575351 -0.003362 -1.473101 14 6 0 1.061832 -1.208121 0.177726 15 1 0 1.079170 -1.281805 1.248791 16 1 0 1.271144 -2.126543 -0.338147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5389698 3.7779956 2.3872469 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 229.0793795078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602746836 A.U. after 11 cycles Convg = 0.4297D-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 -0.000121582 -0.000164889 -0.000530701 2 1 -0.000227230 0.000320824 -0.000774056 3 1 0.000006965 -0.000026864 0.000034090 4 6 0.000033402 0.000025928 0.000071572 5 1 0.000008307 0.000012858 -0.000009454 6 6 -0.000120720 -0.000247507 -0.000515728 7 1 -0.000207979 0.000345972 -0.000822435 8 1 0.000035699 -0.000019486 0.000041388 9 6 0.000235926 -0.000393042 0.000498301 10 1 0.000023797 0.000211197 0.000759800 11 1 -0.000021154 -0.000026303 -0.000042872 12 6 0.000015860 0.000064601 0.000043566 13 1 -0.000022274 0.000001873 -0.000003870 14 6 0.000239975 -0.000270489 0.000430033 15 1 0.000119149 0.000184885 0.000848215 16 1 0.000001858 -0.000019558 -0.000027849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848215 RMS 0.000304359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001314784 RMS 0.000335990 Search for a saddle point. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.10938 0.00071 0.00339 0.01555 0.02200 Eigenvalues --- 0.02398 0.02742 0.02915 0.03017 0.03392 Eigenvalues --- 0.03605 0.04242 0.04822 0.06162 0.07804 Eigenvalues --- 0.08990 0.09389 0.10612 0.10986 0.11335 Eigenvalues --- 0.11454 0.11933 0.14748 0.15397 0.18471 Eigenvalues --- 0.20459 0.20993 0.34898 0.38781 0.38949 Eigenvalues --- 0.39206 0.39340 0.39678 0.40319 0.40514 Eigenvalues --- 0.40550 0.40768 0.41930 0.47486 0.47857 Eigenvalues --- 0.54631 0.960121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.27028 0.26635 -0.25245 -0.24878 0.21998 D3 D23 D10 D18 D4 1 0.21909 -0.21266 0.21142 -0.21092 0.20009 RFO step: Lambda0=2.821996310D-09 Lambda=-7.86859236D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01751650 RMS(Int)= 0.00021789 Iteration 2 RMS(Cart)= 0.00033680 RMS(Int)= 0.00003864 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02902 0.00021 0.00000 0.00235 0.00237 2.03139 R2 2.02954 0.00000 0.00000 0.00027 0.00027 2.02981 R3 2.61126 -0.00005 0.00000 0.00155 0.00156 2.61282 R4 4.09018 0.00127 0.00000 0.03977 0.03978 4.12996 R5 2.03401 -0.00001 0.00000 0.00016 0.00016 2.03417 R6 2.61135 -0.00003 0.00000 -0.00081 -0.00081 2.61054 R7 2.02896 0.00025 0.00000 -0.00125 -0.00127 2.02769 R8 2.02963 -0.00002 0.00000 0.00000 0.00000 2.02963 R9 4.08676 0.00131 0.00000 0.03834 0.03833 4.12509 R10 2.02900 0.00033 0.00000 -0.00051 -0.00053 2.02847 R11 2.02963 -0.00001 0.00000 -0.00006 -0.00006 2.02957 R12 2.61130 -0.00007 0.00000 -0.00067 -0.00068 2.61062 R13 2.03401 -0.00001 0.00000 0.00011 0.00011 2.03412 R14 2.61128 -0.00005 0.00000 0.00070 0.00070 2.61198 R15 2.02907 0.00027 0.00000 0.00169 0.00171 2.03078 R16 2.02953 0.00000 0.00000 0.00022 0.00022 2.02975 A1 2.00125 0.00001 0.00000 -0.00296 -0.00298 1.99827 A2 2.07389 0.00002 0.00000 0.00636 0.00641 2.08030 A3 2.08799 0.00000 0.00000 -0.00396 -0.00396 2.08403 A4 1.55493 0.00082 0.00000 -0.00155 -0.00157 1.55335 A5 2.05043 0.00001 0.00000 -0.00175 -0.00175 2.04868 A6 2.12205 -0.00005 0.00000 0.00254 0.00251 2.12457 A7 2.05013 0.00004 0.00000 -0.00091 -0.00090 2.04923 A8 2.07486 -0.00009 0.00000 -0.00354 -0.00356 2.07130 A9 2.08752 0.00004 0.00000 0.00203 0.00206 2.08958 A10 2.00069 0.00007 0.00000 0.00133 0.00132 2.00201 A11 1.55535 0.00086 0.00000 -0.01051 -0.01050 1.54486 A12 2.00057 0.00007 0.00000 0.00205 0.00205 2.00262 A13 2.07493 -0.00009 0.00000 -0.00581 -0.00581 2.06912 A14 2.08737 0.00003 0.00000 0.00300 0.00303 2.09039 A15 1.55338 0.00107 0.00000 -0.01151 -0.01161 1.54178 A16 2.05002 0.00004 0.00000 0.00049 0.00051 2.05053 A17 2.12242 -0.00007 0.00000 -0.00082 -0.00089 2.12153 A18 2.05032 0.00001 0.00000 -0.00011 -0.00007 2.05025 A19 2.07407 0.00000 0.00000 0.00243 0.00243 2.07650 A20 2.08790 0.00000 0.00000 -0.00225 -0.00223 2.08567 A21 2.00128 0.00001 0.00000 -0.00158 -0.00160 1.99968 A22 1.55420 0.00098 0.00000 -0.00393 -0.00386 1.55035 D1 -1.79513 -0.00002 0.00000 -0.02327 -0.02331 -1.81844 D2 1.85448 -0.00008 0.00000 -0.02090 -0.02097 1.83351 D3 2.91439 0.00003 0.00000 -0.00753 -0.00751 2.90688 D4 -0.60345 0.00002 0.00000 -0.00813 -0.00814 -0.61159 D5 0.30633 -0.00004 0.00000 -0.00554 -0.00554 0.30079 D6 3.07168 -0.00005 0.00000 -0.00614 -0.00617 3.06551 D7 -0.00215 0.00000 0.00000 0.03187 0.03182 0.02968 D8 0.60423 -0.00001 0.00000 -0.00356 -0.00353 0.60070 D9 -3.07120 0.00004 0.00000 -0.00355 -0.00351 -3.07471 D10 -2.91355 -0.00003 0.00000 -0.00433 -0.00433 -2.91787 D11 -0.30579 0.00003 0.00000 -0.00432 -0.00431 -0.31010 D12 -1.85252 0.00004 0.00000 -0.01729 -0.01720 -1.86973 D13 1.79737 0.00000 0.00000 -0.01760 -0.01754 1.77983 D14 -0.00169 -0.00001 0.00000 0.02380 0.02376 0.02206 D15 1.79805 -0.00001 0.00000 -0.02221 -0.02217 1.77587 D16 -1.85226 0.00003 0.00000 -0.02269 -0.02259 -1.87485 D17 -2.91266 -0.00004 0.00000 -0.00422 -0.00427 -2.91693 D18 0.60473 0.00001 0.00000 -0.00290 -0.00292 0.60182 D19 -0.30533 0.00001 0.00000 -0.00517 -0.00518 -0.31051 D20 -3.07112 0.00005 0.00000 -0.00386 -0.00383 -3.07495 D21 -0.60254 -0.00003 0.00000 -0.00999 -0.01006 -0.61260 D22 3.07233 -0.00006 0.00000 -0.00667 -0.00673 3.06561 D23 2.91491 0.00001 0.00000 -0.00880 -0.00882 2.90609 D24 0.30660 -0.00002 0.00000 -0.00548 -0.00550 0.30111 D25 1.85391 -0.00005 0.00000 -0.01299 -0.01308 1.84083 D26 -1.79549 -0.00002 0.00000 -0.01643 -0.01651 -1.81200 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.045296 0.001800 NO RMS Displacement 0.017683 0.001200 NO Predicted change in Energy=-3.969145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857748 0.957878 -1.064305 2 1 0 0.679901 2.015030 -0.984645 3 1 0 1.795461 0.697061 -1.518649 4 6 0 -0.219534 0.100415 -1.190517 5 1 0 -0.013234 -0.913187 -1.488446 6 6 0 -1.420526 0.343963 -0.552808 7 1 0 -1.743250 1.360289 -0.433339 8 1 0 -2.215948 -0.374329 -0.622898 9 6 0 1.336930 0.846345 1.014082 10 1 0 1.139244 1.892805 1.148520 11 1 0 2.378315 0.588279 0.965110 12 6 0 0.426578 -0.066661 1.510230 13 1 0 0.733002 -1.097380 1.559068 14 6 0 -0.930383 0.196164 1.518085 15 1 0 -1.264677 1.202807 1.690630 16 1 0 -1.614486 -0.564104 1.846228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074963 0.000000 3 H 1.074132 1.807395 0.000000 4 C 1.382646 2.125351 2.126936 0.000000 5 H 2.106987 3.051018 2.421815 1.076434 0.000000 6 C 2.414344 2.718592 3.376403 1.381438 2.106256 7 H 2.706519 2.569881 3.760352 2.117148 3.045473 8 H 3.378938 3.771715 4.247545 2.129141 2.427239 9 C 2.135825 2.406745 2.578229 2.799866 3.343882 10 H 2.418661 2.185481 2.995700 3.245001 4.019377 11 H 2.562665 2.953264 2.553549 3.410800 3.740835 12 C 2.804250 3.259143 3.410457 2.781979 3.146760 13 H 3.334927 4.019999 3.717685 3.146785 3.142951 14 C 3.232083 3.487829 4.111311 2.801963 3.333325 15 H 3.486308 3.405611 4.463148 3.257085 4.018715 16 H 4.110909 4.464301 4.953854 3.407242 3.715632 6 7 8 9 10 6 C 0.000000 7 H 1.073006 0.000000 8 H 1.074035 1.807837 0.000000 9 C 3.211090 3.441900 4.097888 0.000000 10 H 3.441781 3.330859 4.419856 1.073421 0.000000 11 H 4.098165 4.420289 4.955364 1.074002 1.808514 12 C 2.799381 3.243732 3.409961 1.381479 2.116184 13 H 3.342930 4.017667 3.738996 2.107085 3.045454 14 C 2.133233 2.413296 2.561630 2.411941 2.701578 15 H 2.407264 2.182906 2.957142 2.711667 2.559065 16 H 2.572465 2.986016 2.548402 3.375306 3.755826 11 12 13 14 15 11 H 0.000000 12 C 2.129643 0.000000 13 H 2.429257 1.076412 0.000000 14 C 3.377428 1.382202 2.107554 0.000000 15 H 3.765025 2.122365 3.049408 1.074641 0.000000 16 H 4.248155 2.127507 2.424365 1.074096 1.807913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.114584 1.171506 0.168138 2 1 0 -1.144806 1.263115 1.238764 3 1 0 -1.356910 2.073155 -0.362961 4 6 0 -1.390016 -0.052959 -0.411975 5 1 0 -1.570720 -0.068632 -1.473017 6 6 0 -1.018806 -1.240859 0.187582 7 1 0 -1.035689 -1.304371 1.258574 8 1 0 -1.193679 -2.171036 -0.320098 9 6 0 1.020058 1.239893 0.187457 10 1 0 1.040263 1.300440 1.258979 11 1 0 1.194382 2.170944 -0.318739 12 6 0 1.389965 0.052436 -0.413872 13 1 0 1.569271 0.067733 -1.475134 14 6 0 1.113170 -1.170175 0.168442 15 1 0 1.146601 -1.256338 1.239102 16 1 0 1.352563 -2.074063 -0.360103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355406 3.7658166 2.3823529 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 228.9024058541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602758857 A.U. after 13 cycles Convg = 0.1887D-08 -V/T = 2.0017 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 -0.000897291 0.000211768 -0.000111617 2 1 -0.000564764 -0.000702984 -0.000357146 3 1 0.000146833 -0.000044006 0.000380418 4 6 0.000715678 0.000311436 0.000216012 5 1 0.000049616 0.000052004 -0.000034334 6 6 -0.000194184 -0.000772574 -0.000315059 7 1 -0.000509563 0.000853363 0.000072329 8 1 0.000093941 0.000045225 -0.000258003 9 6 0.000619690 -0.000815901 0.000752960 10 1 0.000164664 0.000770396 -0.000255565 11 1 -0.000071446 -0.000042556 0.000264318 12 6 0.000103811 0.000001220 -0.000559629 13 1 -0.000058475 0.000024576 -0.000024075 14 6 0.000052780 0.000332248 0.000192084 15 1 0.000413467 -0.000258530 0.000189102 16 1 -0.000064756 0.000034318 -0.000151796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897291 RMS 0.000397856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000805856 RMS 0.000300262 Search for a saddle point. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.10931 0.00294 0.00718 0.01058 0.02201 Eigenvalues --- 0.02397 0.02744 0.02914 0.03038 0.03584 Eigenvalues --- 0.03743 0.04242 0.04745 0.06159 0.07796 Eigenvalues --- 0.08951 0.09479 0.10588 0.10982 0.11327 Eigenvalues --- 0.11467 0.11933 0.14763 0.15385 0.18464 Eigenvalues --- 0.20543 0.21035 0.34882 0.38788 0.38949 Eigenvalues --- 0.39206 0.39416 0.39668 0.40319 0.40527 Eigenvalues --- 0.40555 0.40772 0.41934 0.47480 0.47857 Eigenvalues --- 0.54652 0.958381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D8 1 0.26574 0.26207 -0.25637 -0.25451 0.21985 D3 D23 D10 D18 D17 1 0.21662 -0.21483 0.21099 -0.21000 -0.19804 RFO step: Lambda0=6.822623436D-07 Lambda=-1.33969925D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01572201 RMS(Int)= 0.00029645 Iteration 2 RMS(Cart)= 0.00042787 RMS(Int)= 0.00009235 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03139 -0.00063 0.00000 -0.00379 -0.00384 2.02755 R2 2.02981 -0.00002 0.00000 -0.00015 -0.00015 2.02966 R3 2.61282 -0.00077 0.00000 -0.00273 -0.00277 2.61005 R4 4.12996 0.00031 0.00000 0.04697 0.04700 4.17696 R5 2.03417 -0.00003 0.00000 0.00001 0.00001 2.03417 R6 2.61054 -0.00001 0.00000 0.00084 0.00082 2.61136 R7 2.02769 0.00081 0.00000 0.00542 0.00546 2.03315 R8 2.02963 -0.00008 0.00000 0.00008 0.00008 2.02972 R9 4.12509 0.00033 0.00000 0.05178 0.05175 4.17685 R10 2.02847 0.00070 0.00000 0.00401 0.00406 2.03253 R11 2.02957 -0.00007 0.00000 0.00032 0.00032 2.02989 R12 2.61062 -0.00030 0.00000 0.00199 0.00204 2.61266 R13 2.03412 -0.00004 0.00000 0.00018 0.00018 2.03430 R14 2.61198 0.00012 0.00000 0.00015 0.00016 2.61214 R15 2.03078 -0.00018 0.00000 -0.00208 -0.00212 2.02866 R16 2.02975 -0.00003 0.00000 0.00011 0.00011 2.02985 A1 1.99827 0.00007 0.00000 0.00403 0.00406 2.00233 A2 2.08030 -0.00014 0.00000 -0.01557 -0.01567 2.06463 A3 2.08403 0.00004 0.00000 0.00482 0.00483 2.08885 A4 1.55335 0.00012 0.00000 -0.02176 -0.02207 1.53128 A5 2.04868 0.00001 0.00000 0.00363 0.00366 2.05234 A6 2.12457 -0.00005 0.00000 -0.00740 -0.00756 2.11701 A7 2.04923 0.00005 0.00000 0.00202 0.00213 2.05136 A8 2.07130 0.00009 0.00000 0.00013 0.00001 2.07131 A9 2.08958 -0.00008 0.00000 -0.00196 -0.00190 2.08768 A10 2.00201 0.00008 0.00000 -0.00179 -0.00181 2.00020 A11 1.54486 -0.00021 0.00000 -0.00977 -0.00948 1.53538 A12 2.00262 0.00010 0.00000 -0.00569 -0.00576 1.99687 A13 2.06912 0.00003 0.00000 0.01184 0.01205 2.08117 A14 2.09039 0.00003 0.00000 -0.00703 -0.00711 2.08328 A15 1.54178 0.00017 0.00000 -0.00347 -0.00359 1.53819 A16 2.05053 0.00000 0.00000 -0.00504 -0.00511 2.04542 A17 2.12153 0.00001 0.00000 0.00793 0.00804 2.12956 A18 2.05025 0.00002 0.00000 -0.00342 -0.00346 2.04679 A19 2.07650 -0.00001 0.00000 0.00036 0.00034 2.07684 A20 2.08567 0.00000 0.00000 -0.00174 -0.00173 2.08394 A21 1.99968 -0.00004 0.00000 -0.00150 -0.00153 1.99815 A22 1.55035 0.00044 0.00000 -0.01410 -0.01399 1.53636 D1 -1.81844 0.00061 0.00000 0.03000 0.03004 -1.78840 D2 1.83351 0.00067 0.00000 0.04135 0.04126 1.87477 D3 2.90688 -0.00016 0.00000 -0.00982 -0.00967 2.89721 D4 -0.61159 -0.00008 0.00000 -0.01448 -0.01434 -0.62593 D5 0.30079 -0.00011 0.00000 0.00273 0.00276 0.30355 D6 3.06551 -0.00003 0.00000 -0.00193 -0.00192 3.06359 D7 0.02968 -0.00001 0.00000 -0.03732 -0.03713 -0.00745 D8 0.60070 -0.00029 0.00000 0.00772 0.00787 0.60857 D9 -3.07471 -0.00007 0.00000 -0.00022 -0.00015 -3.07485 D10 -2.91787 -0.00022 0.00000 0.00339 0.00351 -2.91436 D11 -0.31010 0.00000 0.00000 -0.00455 -0.00450 -0.31460 D12 -1.86973 0.00055 0.00000 0.00232 0.00241 -1.86732 D13 1.77983 0.00038 0.00000 0.00996 0.01010 1.78993 D14 0.02206 0.00006 0.00000 -0.00083 -0.00081 0.02126 D15 1.77587 0.00048 0.00000 0.03348 0.03343 1.80931 D16 -1.87485 0.00080 0.00000 0.02949 0.02948 -1.84538 D17 -2.91693 -0.00032 0.00000 0.00163 0.00157 -2.91536 D18 0.60182 -0.00041 0.00000 0.00406 0.00401 0.60582 D19 -0.31051 0.00004 0.00000 -0.00178 -0.00179 -0.31229 D20 -3.07495 -0.00006 0.00000 0.00065 0.00064 -3.07430 D21 -0.61260 -0.00008 0.00000 -0.00832 -0.00840 -0.62100 D22 3.06561 0.00004 0.00000 -0.00200 -0.00204 3.06356 D23 2.90609 -0.00017 0.00000 -0.00556 -0.00563 2.90046 D24 0.30111 -0.00005 0.00000 0.00075 0.00073 0.30184 D25 1.84083 0.00041 0.00000 0.00888 0.00885 1.84968 D26 -1.81200 0.00030 0.00000 0.00276 0.00270 -1.80930 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.061074 0.001800 NO RMS Displacement 0.015818 0.001200 NO Predicted change in Energy=-6.763982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849314 0.960716 -1.055166 2 1 0 0.647879 2.012734 -0.993008 3 1 0 1.794979 0.709797 -1.498269 4 6 0 -0.219549 0.096256 -1.188949 5 1 0 -0.006969 -0.918165 -1.479599 6 6 0 -1.423886 0.340667 -0.556958 7 1 0 -1.752725 1.359338 -0.448651 8 1 0 -2.217037 -0.379993 -0.629120 9 6 0 1.347511 0.844903 1.015516 10 1 0 1.171563 1.897258 1.151305 11 1 0 2.385050 0.570437 0.970508 12 6 0 0.426856 -0.062566 1.505785 13 1 0 0.727860 -1.095321 1.546789 14 6 0 -0.929702 0.202682 1.515843 15 1 0 -1.262292 1.206429 1.701113 16 1 0 -1.613711 -0.559796 1.839205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072932 0.000000 3 H 1.074050 1.807975 0.000000 4 C 1.381179 2.112750 2.128482 0.000000 5 H 2.107974 3.042329 2.428502 1.076437 0.000000 6 C 2.408341 2.697806 3.373931 1.381874 2.107979 7 H 2.701364 2.546792 3.756302 2.119916 3.049186 8 H 3.373651 3.750374 4.247273 2.128421 2.428444 9 C 2.132917 2.426413 2.556872 2.806388 3.341949 10 H 2.418567 2.210352 2.969672 3.264290 4.029541 11 H 2.571800 2.992220 2.542137 3.416436 3.733727 12 C 2.789990 3.255716 3.390080 2.775725 3.135724 13 H 3.318464 4.014595 3.697238 3.130767 3.119356 14 C 3.217079 3.472663 4.094621 2.798489 3.328724 15 H 3.480851 3.399584 4.453043 3.266841 4.025750 16 H 4.093388 4.444562 4.936574 3.397617 3.704660 6 7 8 9 10 6 C 0.000000 7 H 1.075898 0.000000 8 H 1.074080 1.809262 0.000000 9 C 3.226077 3.466971 4.112323 0.000000 10 H 3.475269 3.376489 4.454031 1.075568 0.000000 11 H 4.110224 4.444948 4.964004 1.074172 1.807123 12 C 2.800491 3.254566 3.413026 1.382559 2.126301 13 H 3.334340 4.020004 3.730776 2.104920 3.051034 14 C 2.135360 2.423728 2.568581 2.418362 2.723929 15 H 2.423745 2.210291 2.976283 2.722465 2.589051 16 H 2.566800 2.989428 2.547343 3.379420 3.777310 11 12 13 14 15 11 H 0.000000 12 C 2.126438 0.000000 13 H 2.419324 1.076506 0.000000 14 C 3.379381 1.382284 2.105536 0.000000 15 H 3.773775 2.121727 3.046732 1.073522 0.000000 16 H 4.245251 2.126575 2.419762 1.074153 1.806133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028226 -1.233188 0.174482 2 1 0 1.074529 -1.306879 1.243879 3 1 0 1.198276 -2.156488 -0.347229 4 6 0 1.389055 -0.037677 -0.415613 5 1 0 1.562220 -0.038362 -1.478030 6 6 0 1.103329 1.173962 0.184277 7 1 0 1.136331 1.239125 1.257692 8 1 0 1.340851 2.088342 -0.326742 9 6 0 -1.103979 -1.178772 0.183136 10 1 0 -1.135275 -1.258969 1.255253 11 1 0 -1.342908 -2.087620 -0.337204 12 6 0 -1.385661 0.037082 -0.411694 13 1 0 -1.556224 0.036985 -1.474602 14 6 0 -1.031025 1.238467 0.172786 15 1 0 -1.072063 1.329274 1.241673 16 1 0 -1.205408 2.155348 -0.358933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5325850 3.7704892 2.3845277 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 228.9156925705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602709159 A.U. after 14 cycles Convg = 0.8216D-08 -V/T = 2.0017 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 0.001254181 -0.000335622 -0.001667682 2 1 0.000708435 0.001343849 0.001366416 3 1 -0.000246328 0.000167094 -0.000508454 4 6 -0.000398110 -0.000807680 0.000834004 5 1 -0.000086136 0.000002277 0.000148248 6 6 -0.000490840 0.000723874 -0.001097499 7 1 0.000415208 -0.001013813 0.000552005 8 1 0.000040296 -0.000017095 0.000247994 9 6 -0.001047537 0.000394581 0.000311325 10 1 -0.000598815 -0.000988322 -0.000023934 11 1 -0.000076281 -0.000086198 -0.000506852 12 6 -0.000260753 0.000489780 0.000341254 13 1 0.000025177 0.000012361 0.000014322 14 6 0.000734249 -0.000743070 0.000732776 15 1 -0.000053328 0.000860727 -0.000799856 16 1 0.000080583 -0.000002743 0.000055931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667682 RMS 0.000652959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001885000 RMS 0.000560077 Search for a saddle point. Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- -0.10929 0.00120 0.01000 0.01099 0.02207 Eigenvalues --- 0.02397 0.02771 0.02910 0.03049 0.03581 Eigenvalues --- 0.04027 0.04273 0.04652 0.06159 0.07798 Eigenvalues --- 0.08924 0.09935 0.10558 0.10958 0.11326 Eigenvalues --- 0.11485 0.11923 0.14802 0.15361 0.18449 Eigenvalues --- 0.20666 0.21122 0.34850 0.38804 0.38956 Eigenvalues --- 0.39206 0.39501 0.39665 0.40320 0.40538 Eigenvalues --- 0.40568 0.40784 0.41956 0.47567 0.47861 Eigenvalues --- 0.54655 0.959961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D2 D16 D12 D3 1 0.26512 -0.26172 0.25926 -0.25232 0.21857 D8 D18 D23 D10 D4 1 0.21681 -0.21355 -0.21311 0.20923 0.20039 RFO step: Lambda0=9.268036597D-07 Lambda=-1.96457307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02357158 RMS(Int)= 0.00051415 Iteration 2 RMS(Cart)= 0.00072680 RMS(Int)= 0.00008694 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00008694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02755 0.00111 0.00000 0.00245 0.00244 2.02999 R2 2.02966 -0.00005 0.00000 0.00032 0.00032 2.02998 R3 2.61005 0.00103 0.00000 0.00272 0.00274 2.61279 R4 4.17696 -0.00012 0.00000 0.01008 0.01011 4.18707 R5 2.03417 -0.00006 0.00000 0.00013 0.00013 2.03431 R6 2.61136 0.00011 0.00000 0.00263 0.00264 2.61400 R7 2.03315 -0.00068 0.00000 -0.00168 -0.00167 2.03148 R8 2.02972 -0.00003 0.00000 0.00009 0.00009 2.02981 R9 4.17685 -0.00004 0.00000 0.00992 0.00988 4.18673 R10 2.03253 -0.00070 0.00000 -0.00222 -0.00221 2.03032 R11 2.02989 -0.00003 0.00000 -0.00037 -0.00037 2.02952 R12 2.61266 -0.00061 0.00000 -0.00310 -0.00310 2.60956 R13 2.03430 0.00000 0.00000 -0.00015 -0.00015 2.03415 R14 2.61214 -0.00101 0.00000 -0.00233 -0.00236 2.60978 R15 2.02866 0.00034 0.00000 0.00124 0.00123 2.02989 R16 2.02985 -0.00003 0.00000 -0.00018 -0.00018 2.02967 A1 2.00233 -0.00018 0.00000 -0.00784 -0.00787 1.99446 A2 2.06463 0.00045 0.00000 0.01994 0.01990 2.08454 A3 2.08885 0.00004 0.00000 -0.00711 -0.00710 2.08175 A4 1.53128 0.00081 0.00000 -0.00026 -0.00002 1.53126 A5 2.05234 0.00000 0.00000 -0.00949 -0.00948 2.04287 A6 2.11701 0.00004 0.00000 0.01930 0.01928 2.13629 A7 2.05136 0.00001 0.00000 -0.00818 -0.00819 2.04317 A8 2.07131 -0.00047 0.00000 0.01304 0.01314 2.08444 A9 2.08768 0.00028 0.00000 -0.00752 -0.00752 2.08017 A10 2.00020 0.00013 0.00000 -0.00526 -0.00529 1.99491 A11 1.53538 0.00188 0.00000 0.00527 0.00500 1.54039 A12 1.99687 0.00021 0.00000 0.00565 0.00561 2.00248 A13 2.08117 -0.00045 0.00000 -0.01737 -0.01746 2.06371 A14 2.08328 0.00000 0.00000 0.00518 0.00520 2.08848 A15 1.53819 0.00150 0.00000 -0.00302 -0.00276 1.53543 A16 2.04542 0.00021 0.00000 0.00877 0.00883 2.05426 A17 2.12956 -0.00027 0.00000 -0.01611 -0.01624 2.11333 A18 2.04679 0.00003 0.00000 0.00590 0.00594 2.05273 A19 2.07684 0.00015 0.00000 -0.01266 -0.01263 2.06421 A20 2.08394 -0.00007 0.00000 0.00534 0.00537 2.08930 A21 1.99815 0.00010 0.00000 0.00368 0.00365 2.00181 A22 1.53636 0.00043 0.00000 -0.00892 -0.00920 1.52716 D1 -1.78840 -0.00083 0.00000 -0.02255 -0.02261 -1.81101 D2 1.87477 -0.00141 0.00000 -0.02941 -0.02946 1.84531 D3 2.89721 0.00062 0.00000 0.01128 0.01123 2.90845 D4 -0.62593 0.00074 0.00000 0.01404 0.01395 -0.61198 D5 0.30355 0.00006 0.00000 0.00372 0.00371 0.30726 D6 3.06359 0.00019 0.00000 0.00648 0.00642 3.07002 D7 -0.00745 -0.00050 0.00000 0.02311 0.02312 0.01567 D8 0.60857 0.00015 0.00000 0.00508 0.00504 0.61361 D9 -3.07485 0.00007 0.00000 0.00406 0.00411 -3.07074 D10 -2.91436 0.00027 0.00000 0.00756 0.00749 -2.90687 D11 -0.31460 0.00019 0.00000 0.00654 0.00656 -0.30804 D12 -1.86732 -0.00012 0.00000 0.03639 0.03656 -1.83077 D13 1.78993 -0.00010 0.00000 0.03841 0.03847 1.82840 D14 0.02126 -0.00075 0.00000 -0.05804 -0.05802 -0.03676 D15 1.80931 -0.00073 0.00000 -0.01931 -0.01923 1.79008 D16 -1.84538 -0.00119 0.00000 -0.03006 -0.02997 -1.87535 D17 -2.91536 0.00050 0.00000 0.01427 0.01431 -2.90105 D18 0.60582 0.00057 0.00000 0.01699 0.01709 0.62291 D19 -0.31229 0.00007 0.00000 0.00266 0.00268 -0.30962 D20 -3.07430 0.00014 0.00000 0.00538 0.00546 -3.06884 D21 -0.62100 0.00044 0.00000 0.00154 0.00159 -0.61941 D22 3.06356 0.00006 0.00000 0.00776 0.00770 3.07126 D23 2.90046 0.00047 0.00000 0.00368 0.00377 2.90423 D24 0.30184 0.00009 0.00000 0.00990 0.00988 0.31171 D25 1.84968 -0.00030 0.00000 0.03832 0.03811 1.88779 D26 -1.80930 0.00001 0.00000 0.03322 0.03313 -1.77617 Item Value Threshold Converged? Maximum Force 0.001885 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.071058 0.001800 NO RMS Displacement 0.023629 0.001200 NO Predicted change in Energy=-9.934638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851876 0.975346 -1.060468 2 1 0 0.668099 2.031213 -0.987469 3 1 0 1.791355 0.720995 -1.515038 4 6 0 -0.216587 0.106687 -1.184884 5 1 0 0.006771 -0.905676 -1.474887 6 6 0 -1.429265 0.328694 -0.557542 7 1 0 -1.790327 1.335204 -0.446980 8 1 0 -2.202898 -0.412325 -0.635865 9 6 0 1.343656 0.831554 1.012468 10 1 0 1.161594 1.879045 1.167213 11 1 0 2.381036 0.559111 0.957357 12 6 0 0.425375 -0.071794 1.510119 13 1 0 0.716137 -1.107208 1.555600 14 6 0 -0.925649 0.214505 1.515448 15 1 0 -1.230011 1.229085 1.693889 16 1 0 -1.626021 -0.529062 1.847384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074225 0.000000 3 H 1.074220 1.804634 0.000000 4 C 1.382628 2.127309 2.125608 0.000000 5 H 2.103375 3.049631 2.415039 1.076508 0.000000 6 C 2.423778 2.735388 3.382765 1.383269 2.104136 7 H 2.736257 2.611593 3.787671 2.128477 3.050852 8 H 3.381946 3.786440 4.243986 2.125141 2.414538 9 C 2.135319 2.428025 2.569230 2.790726 3.315444 10 H 2.423873 2.215705 2.988670 3.251615 4.008613 11 H 2.565775 2.980534 2.546894 3.397283 3.701155 12 C 2.808259 3.274065 3.412622 2.776151 3.127435 13 H 3.346531 4.039703 3.731922 3.139072 3.118921 14 C 3.220841 3.479232 4.101523 2.793956 3.326608 15 H 3.461953 3.381702 4.436667 3.251790 4.015965 16 H 4.105950 4.455827 4.954492 3.403723 3.720932 6 7 8 9 10 6 C 0.000000 7 H 1.075013 0.000000 8 H 1.074128 1.805478 0.000000 9 C 3.225972 3.493637 4.103935 0.000000 10 H 3.477200 3.408111 4.452109 1.074397 0.000000 11 H 4.106873 4.469312 4.949191 1.073974 1.809227 12 C 2.806297 3.274021 3.410136 1.380918 2.113144 13 H 3.336156 4.032129 3.715663 2.108927 3.044172 14 C 2.136342 2.419661 2.579231 2.404887 2.692312 15 H 2.432971 2.215521 3.011393 2.691862 2.533694 16 H 2.560885 2.960843 2.552047 3.371549 3.745986 11 12 13 14 15 11 H 0.000000 12 C 2.127956 0.000000 13 H 2.430309 1.076426 0.000000 14 C 3.371110 1.381036 2.108080 0.000000 15 H 3.745798 2.113376 3.043827 1.074174 0.000000 16 H 4.246502 2.128631 2.430041 1.074055 1.808720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065358 -1.213825 0.183567 2 1 0 1.102396 -1.301847 1.253539 3 1 0 1.269805 -2.128063 -0.342094 4 6 0 1.384134 -0.006629 -0.410335 5 1 0 1.550952 -0.013218 -1.473819 6 6 0 1.074360 1.209901 0.170635 7 1 0 1.113629 1.309688 1.240287 8 1 0 1.286904 2.115822 -0.365911 9 6 0 -1.069895 -1.200297 0.173656 10 1 0 -1.113069 -1.270431 1.244892 11 1 0 -1.277064 -2.117396 -0.345409 12 6 0 -1.391981 0.006291 -0.415700 13 1 0 -1.567854 0.013308 -1.477638 14 6 0 -1.061918 1.204544 0.186389 15 1 0 -1.101332 1.263201 1.258236 16 1 0 -1.264719 2.129019 -0.321363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5300548 3.7670697 2.3820737 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 228.8499536121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602646929 A.U. after 12 cycles Convg = 0.5016D-08 -V/T = 2.0017 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 -0.000728879 -0.001017356 -0.000021754 2 1 -0.000960530 -0.000098242 0.000936556 3 1 0.000042281 -0.000247484 0.000239757 4 6 -0.000821179 0.001079565 -0.000388507 5 1 -0.000040777 -0.000038022 -0.000088043 6 6 0.001468820 0.000930639 -0.000608863 7 1 0.001192352 -0.000065993 -0.000026366 8 1 0.000134434 -0.000296770 0.000684709 9 6 0.001540709 0.000932815 0.001382163 10 1 0.000357203 0.000465970 -0.001353844 11 1 0.000061866 0.000158575 0.000023979 12 6 -0.000277349 -0.001354921 -0.001355545 13 1 0.000024276 0.000060836 -0.000193126 14 6 -0.000957061 -0.000939351 0.001955112 15 1 -0.001075444 0.000320992 -0.001430311 16 1 0.000039278 0.000108746 0.000244086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955112 RMS 0.000804242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001764019 RMS 0.000599946 Search for a saddle point. Step number 14 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- -0.10923 0.00339 0.01067 0.01709 0.02259 Eigenvalues --- 0.02397 0.02908 0.03031 0.03198 0.03632 Eigenvalues --- 0.04082 0.04390 0.04530 0.06165 0.07793 Eigenvalues --- 0.09021 0.10057 0.10609 0.10982 0.11286 Eigenvalues --- 0.11536 0.11932 0.14832 0.15358 0.18466 Eigenvalues --- 0.20691 0.21153 0.34863 0.38807 0.38978 Eigenvalues --- 0.39206 0.39533 0.39672 0.40324 0.40539 Eigenvalues --- 0.40586 0.40788 0.42015 0.47847 0.48335 Eigenvalues --- 0.54662 0.963401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D2 D16 D12 D3 1 0.26749 -0.26401 0.25604 -0.25182 0.21996 D8 D23 D10 D18 D4 1 0.21946 -0.21214 0.21092 -0.21022 0.20123 RFO step: Lambda0=3.221878908D-08 Lambda=-3.58261256D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02811523 RMS(Int)= 0.00068884 Iteration 2 RMS(Cart)= 0.00084401 RMS(Int)= 0.00017250 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00017250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00027 0.00000 -0.00167 -0.00172 2.02827 R2 2.02998 -0.00001 0.00000 -0.00046 -0.00046 2.02952 R3 2.61279 -0.00144 0.00000 -0.00078 -0.00073 2.61206 R4 4.18707 -0.00037 0.00000 -0.10097 -0.10098 4.08609 R5 2.03431 0.00005 0.00000 -0.00043 -0.00043 2.03388 R6 2.61400 -0.00176 0.00000 -0.00113 -0.00102 2.61298 R7 2.03148 -0.00069 0.00000 -0.00045 -0.00038 2.03110 R8 2.02981 0.00006 0.00000 -0.00038 -0.00038 2.02943 R9 4.18673 -0.00042 0.00000 -0.10585 -0.10584 4.08089 R10 2.03032 0.00010 0.00000 -0.00070 -0.00065 2.02967 R11 2.02952 0.00002 0.00000 -0.00001 -0.00001 2.02950 R12 2.60956 0.00156 0.00000 -0.00118 -0.00123 2.60832 R13 2.03415 -0.00006 0.00000 0.00002 0.00002 2.03417 R14 2.60978 0.00110 0.00000 0.00032 0.00022 2.61000 R15 2.02989 0.00066 0.00000 -0.00192 -0.00199 2.02790 R16 2.02967 -0.00003 0.00000 -0.00002 -0.00002 2.02965 A1 1.99446 0.00058 0.00000 0.00567 0.00557 2.00003 A2 2.08454 -0.00068 0.00000 -0.00600 -0.00592 2.07861 A3 2.08175 -0.00004 0.00000 0.00673 0.00668 2.08843 A4 1.53126 0.00100 0.00000 0.02574 0.02593 1.55720 A5 2.04287 0.00023 0.00000 0.00763 0.00751 2.05038 A6 2.13629 -0.00056 0.00000 -0.01101 -0.01075 2.12554 A7 2.04317 0.00026 0.00000 0.00610 0.00594 2.04911 A8 2.08444 -0.00002 0.00000 -0.00706 -0.00672 2.07772 A9 2.08017 -0.00015 0.00000 0.00992 0.00971 2.08988 A10 1.99491 0.00016 0.00000 0.00672 0.00649 2.00140 A11 1.54039 0.00020 0.00000 0.02174 0.02153 1.56191 A12 2.00248 -0.00030 0.00000 0.00054 0.00048 2.00296 A13 2.06371 0.00038 0.00000 0.01156 0.01124 2.07494 A14 2.08848 0.00026 0.00000 -0.00075 -0.00068 2.08780 A15 1.53543 0.00051 0.00000 0.02219 0.02262 1.55805 A16 2.05426 0.00004 0.00000 -0.00496 -0.00473 2.04953 A17 2.11333 -0.00010 0.00000 0.01131 0.01085 2.12418 A18 2.05273 0.00013 0.00000 -0.00308 -0.00294 2.04979 A19 2.06421 -0.00043 0.00000 0.01370 0.01347 2.07768 A20 2.08930 0.00047 0.00000 -0.00442 -0.00431 2.08499 A21 2.00181 0.00018 0.00000 -0.00185 -0.00177 2.00004 A22 1.52716 0.00124 0.00000 0.02870 0.02821 1.55537 D1 -1.81101 0.00060 0.00000 0.00816 0.00809 -1.80292 D2 1.84531 0.00086 0.00000 -0.00640 -0.00643 1.83888 D3 2.90845 0.00004 0.00000 0.00058 0.00050 2.90895 D4 -0.61198 -0.00008 0.00000 0.01023 0.01012 -0.60186 D5 0.30726 0.00014 0.00000 -0.01414 -0.01417 0.29309 D6 3.07002 0.00002 0.00000 -0.00448 -0.00455 3.06547 D7 0.01567 0.00010 0.00000 0.00312 0.00311 0.01877 D8 0.61361 0.00025 0.00000 -0.03507 -0.03513 0.57848 D9 -3.07074 0.00026 0.00000 -0.01369 -0.01364 -3.08438 D10 -2.90687 0.00013 0.00000 -0.02511 -0.02520 -2.93207 D11 -0.30804 0.00014 0.00000 -0.00372 -0.00370 -0.31175 D12 -1.83077 -0.00111 0.00000 -0.02167 -0.02163 -1.85240 D13 1.82840 -0.00103 0.00000 -0.04328 -0.04330 1.78509 D14 -0.03676 0.00057 0.00000 0.05605 0.05636 0.01960 D15 1.79008 0.00041 0.00000 -0.00535 -0.00511 1.78497 D16 -1.87535 0.00111 0.00000 0.01545 0.01571 -1.85964 D17 -2.90105 -0.00029 0.00000 -0.02350 -0.02338 -2.92443 D18 0.62291 -0.00054 0.00000 -0.03225 -0.03203 0.59089 D19 -0.30962 0.00028 0.00000 -0.00101 -0.00094 -0.31056 D20 -3.06884 0.00004 0.00000 -0.00975 -0.00959 -3.07843 D21 -0.61941 0.00063 0.00000 0.00674 0.00691 -0.61251 D22 3.07126 0.00015 0.00000 -0.00739 -0.00743 3.06383 D23 2.90423 0.00041 0.00000 -0.00159 -0.00137 2.90286 D24 0.31171 -0.00007 0.00000 -0.01573 -0.01571 0.29601 D25 1.88779 -0.00115 0.00000 -0.04203 -0.04234 1.84545 D26 -1.77617 -0.00058 0.00000 -0.02969 -0.02975 -1.80592 Item Value Threshold Converged? Maximum Force 0.001764 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.082974 0.001800 NO RMS Displacement 0.027846 0.001200 NO Predicted change in Energy=-1.860641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855609 0.959012 -1.062049 2 1 0 0.673575 2.013288 -0.976199 3 1 0 1.796800 0.703096 -1.511596 4 6 0 -0.219379 0.099488 -1.189379 5 1 0 -0.012863 -0.912643 -1.491578 6 6 0 -1.424187 0.341142 -0.555360 7 1 0 -1.746419 1.357124 -0.416912 8 1 0 -2.220617 -0.374984 -0.633957 9 6 0 1.340462 0.843638 1.013012 10 1 0 1.145117 1.893212 1.130605 11 1 0 2.381170 0.581627 0.971980 12 6 0 0.427439 -0.064299 1.510173 13 1 0 0.733402 -1.094781 1.566819 14 6 0 -0.928511 0.198296 1.514853 15 1 0 -1.263834 1.203818 1.682398 16 1 0 -1.612624 -0.561659 1.843535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073314 0.000000 3 H 1.073977 1.806900 0.000000 4 C 1.382243 2.122603 2.129119 0.000000 5 H 2.107565 3.049243 2.426086 1.076282 0.000000 6 C 2.415774 2.715470 3.379372 1.382728 2.107206 7 H 2.710211 2.568993 3.765699 2.123724 3.051552 8 H 3.380233 3.767933 4.251136 2.130392 2.428739 9 C 2.134074 2.402036 2.569366 2.799534 3.344994 10 H 2.400891 2.162266 2.970235 3.234443 4.011183 11 H 2.570414 2.959888 2.554289 3.415668 3.746112 12 C 2.801218 3.249460 3.405163 2.780788 3.150248 13 H 3.338255 4.016293 3.720190 3.151301 3.153391 14 C 3.225244 3.473645 4.103845 2.797409 3.333350 15 H 3.476199 3.387762 4.451944 3.249235 4.014780 16 H 4.104514 4.450613 4.947796 3.402471 3.715562 6 7 8 9 10 6 C 0.000000 7 H 1.074812 0.000000 8 H 1.073925 1.808914 0.000000 9 C 3.218008 3.440521 4.108386 0.000000 10 H 3.442778 3.323128 4.425671 1.074055 0.000000 11 H 4.107474 4.423507 4.966949 1.073968 1.809211 12 C 2.803449 3.234155 3.421406 1.380265 2.119194 13 H 3.349733 4.012049 3.753366 2.105396 3.047604 14 C 2.133513 2.396575 2.572075 2.411753 2.705609 15 H 2.403640 2.159513 2.962017 2.712963 2.565694 16 H 2.570069 2.968038 2.557825 3.374218 3.760292 11 12 13 14 15 11 H 0.000000 12 C 2.126955 0.000000 13 H 2.424730 1.076436 0.000000 14 C 3.375744 1.381152 2.106349 0.000000 15 H 3.765352 2.120893 3.047272 1.073120 0.000000 16 H 4.244656 2.126113 2.421700 1.074046 1.806800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077261 -1.201822 0.170259 2 1 0 1.099855 -1.287917 1.239876 3 1 0 1.287298 -2.114096 -0.356114 4 6 0 1.389284 0.011816 -0.413111 5 1 0 1.574200 0.020231 -1.473356 6 6 0 1.058154 1.213834 0.184754 7 1 0 1.058706 1.280686 1.257484 8 1 0 1.269111 2.136864 -0.322028 9 6 0 -1.056740 -1.211615 0.184863 10 1 0 -1.062319 -1.277524 1.256879 11 1 0 -1.266707 -2.133992 -0.323606 12 6 0 -1.391396 -0.012501 -0.411176 13 1 0 -1.578922 -0.020924 -1.471119 14 6 0 -1.075261 1.200020 0.169713 15 1 0 -1.100715 1.287820 1.238931 16 1 0 -1.288314 2.110464 -0.358751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348863 3.7705469 2.3830720 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 228.9638433479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602707860 A.U. after 12 cycles Convg = 0.5211D-08 -V/T = 2.0017 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 -0.000398563 -0.001152450 0.000253343 2 1 -0.000639391 0.000401384 -0.000708821 3 1 -0.000146237 -0.000153306 -0.000185756 4 6 -0.000794702 0.001180224 -0.000390024 5 1 -0.000016114 0.000013709 -0.000055172 6 6 0.001373209 0.000592105 0.000371000 7 1 0.000029802 -0.000428125 -0.001875435 8 1 0.000214767 -0.000200646 0.000242460 9 6 0.000704519 0.000674108 0.000290070 10 1 0.000340721 -0.000062623 0.001050607 11 1 0.000003169 0.000133170 -0.000257262 12 6 0.000086531 -0.000726755 0.000141815 13 1 -0.000017989 0.000032410 -0.000020892 14 6 -0.000830778 -0.001047179 0.000493845 15 1 0.000189863 0.000665053 0.000550269 16 1 -0.000098807 0.000078921 0.000099952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875435 RMS 0.000592339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001465093 RMS 0.000467385 Search for a saddle point. Step number 15 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Eigenvalues --- -0.10906 0.00909 0.01412 0.01669 0.02257 Eigenvalues --- 0.02395 0.02916 0.03043 0.03277 0.03611 Eigenvalues --- 0.04160 0.04382 0.04466 0.06161 0.07808 Eigenvalues --- 0.09306 0.10523 0.10699 0.11080 0.11363 Eigenvalues --- 0.11690 0.12019 0.14871 0.15416 0.18514 Eigenvalues --- 0.20726 0.21179 0.34913 0.38812 0.38982 Eigenvalues --- 0.39207 0.39583 0.39702 0.40325 0.40545 Eigenvalues --- 0.40608 0.40803 0.42039 0.47852 0.48657 Eigenvalues --- 0.54715 0.963881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D25 D16 D12 D23 1 0.26718 -0.26437 -0.25621 0.25042 0.22102 D18 D3 D8 D17 D10 1 0.21770 -0.21513 -0.20580 0.20374 -0.20076 RFO step: Lambda0=4.100707786D-07 Lambda=-1.91080794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01498890 RMS(Int)= 0.00014532 Iteration 2 RMS(Cart)= 0.00017846 RMS(Int)= 0.00003212 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02827 0.00044 0.00000 0.00193 0.00191 2.03018 R2 2.02952 -0.00001 0.00000 0.00010 0.00010 2.02963 R3 2.61206 -0.00114 0.00000 -0.00092 -0.00093 2.61113 R4 4.08609 0.00124 0.00000 0.05759 0.05760 4.14369 R5 2.03388 0.00000 0.00000 0.00021 0.00021 2.03409 R6 2.61298 -0.00147 0.00000 -0.00252 -0.00253 2.61045 R7 2.03110 -0.00070 0.00000 -0.00176 -0.00175 2.02935 R8 2.02943 -0.00004 0.00000 -0.00003 -0.00003 2.02940 R9 4.08089 0.00115 0.00000 0.06099 0.06097 4.14186 R10 2.02967 -0.00003 0.00000 -0.00005 -0.00003 2.02963 R11 2.02950 -0.00002 0.00000 0.00000 0.00000 2.02950 R12 2.60832 0.00097 0.00000 0.00278 0.00279 2.61112 R13 2.03417 -0.00004 0.00000 -0.00006 -0.00006 2.03411 R14 2.61000 0.00068 0.00000 0.00119 0.00119 2.61119 R15 2.02790 0.00066 0.00000 0.00230 0.00229 2.03019 R16 2.02965 0.00004 0.00000 0.00001 0.00001 2.02966 A1 2.00003 0.00035 0.00000 0.00087 0.00087 2.00090 A2 2.07861 -0.00022 0.00000 -0.00373 -0.00376 2.07485 A3 2.08843 -0.00021 0.00000 -0.00116 -0.00115 2.08728 A4 1.55720 0.00063 0.00000 -0.01209 -0.01213 1.54507 A5 2.05038 0.00000 0.00000 -0.00063 -0.00061 2.04977 A6 2.12554 -0.00027 0.00000 -0.00294 -0.00302 2.12253 A7 2.04911 0.00020 0.00000 0.00154 0.00157 2.05068 A8 2.07772 -0.00045 0.00000 -0.00669 -0.00673 2.07099 A9 2.08988 -0.00008 0.00000 -0.00099 -0.00099 2.08889 A10 2.00140 0.00029 0.00000 0.00142 0.00137 2.00278 A11 1.56191 0.00039 0.00000 -0.01534 -0.01531 1.54660 A12 2.00296 -0.00013 0.00000 -0.00153 -0.00156 2.00139 A13 2.07494 -0.00020 0.00000 -0.00165 -0.00161 2.07334 A14 2.08780 0.00038 0.00000 0.00031 0.00030 2.08810 A15 1.55805 0.00061 0.00000 -0.01285 -0.01284 1.54521 A16 2.04953 0.00032 0.00000 0.00046 0.00045 2.04998 A17 2.12418 -0.00049 0.00000 -0.00025 -0.00026 2.12392 A18 2.04979 0.00015 0.00000 -0.00076 -0.00076 2.04903 A19 2.07768 -0.00051 0.00000 -0.00179 -0.00178 2.07590 A20 2.08499 0.00040 0.00000 0.00202 0.00204 2.08703 A21 2.00004 0.00018 0.00000 0.00057 0.00055 2.00059 A22 1.55537 0.00052 0.00000 -0.01119 -0.01121 1.54415 D1 -1.80292 0.00001 0.00000 0.00574 0.00570 -1.79722 D2 1.83888 0.00023 0.00000 0.01400 0.01393 1.85282 D3 2.90895 0.00020 0.00000 0.00248 0.00252 2.91146 D4 -0.60186 0.00003 0.00000 -0.00335 -0.00334 -0.60520 D5 0.29309 0.00027 0.00000 0.01064 0.01063 0.30372 D6 3.06547 0.00010 0.00000 0.00481 0.00478 3.07025 D7 0.01877 0.00009 0.00000 -0.01780 -0.01776 0.00102 D8 0.57848 0.00071 0.00000 0.02428 0.02431 0.60279 D9 -3.08438 0.00027 0.00000 0.01147 0.01153 -3.07285 D10 -2.93207 0.00050 0.00000 0.01801 0.01801 -2.91406 D11 -0.31175 0.00005 0.00000 0.00521 0.00523 -0.30651 D12 -1.85240 -0.00076 0.00000 -0.00561 -0.00552 -1.85791 D13 1.78509 -0.00024 0.00000 0.00711 0.00719 1.79228 D14 0.01960 -0.00034 0.00000 -0.01385 -0.01384 0.00576 D15 1.78497 0.00008 0.00000 0.01000 0.01002 1.79499 D16 -1.85964 0.00028 0.00000 0.00443 0.00448 -1.85516 D17 -2.92443 0.00014 0.00000 0.01144 0.01143 -2.91300 D18 0.59089 0.00019 0.00000 0.01325 0.01327 0.60416 D19 -0.31056 0.00020 0.00000 0.00503 0.00503 -0.30553 D20 -3.07843 0.00025 0.00000 0.00684 0.00687 -3.07156 D21 -0.61251 0.00031 0.00000 0.00695 0.00693 -0.60557 D22 3.06383 0.00012 0.00000 0.00516 0.00512 3.06895 D23 2.90286 0.00032 0.00000 0.00852 0.00853 2.91139 D24 0.29601 0.00013 0.00000 0.00673 0.00672 0.30273 D25 1.84545 -0.00029 0.00000 0.00461 0.00454 1.84999 D26 -1.80592 -0.00003 0.00000 0.00680 0.00675 -1.79917 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.048004 0.001800 NO RMS Displacement 0.015064 0.001200 NO Predicted change in Energy=-9.637411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850691 0.966216 -1.061029 2 1 0 0.656556 2.019616 -0.978334 3 1 0 1.792740 0.718628 -1.513564 4 6 0 -0.217198 0.098933 -1.190121 5 1 0 -0.001392 -0.912924 -1.487103 6 6 0 -1.421968 0.334497 -0.556655 7 1 0 -1.753955 1.349359 -0.442315 8 1 0 -2.210390 -0.391313 -0.626481 9 6 0 1.344315 0.838426 1.014899 10 1 0 1.161887 1.888026 1.151330 11 1 0 2.382078 0.566770 0.963389 12 6 0 0.424765 -0.066677 1.509301 13 1 0 0.721988 -1.100122 1.557184 14 6 0 -0.929692 0.206576 1.519128 15 1 0 -1.255082 1.216456 1.687792 16 1 0 -1.620203 -0.547093 1.848924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074327 0.000000 3 H 1.074031 1.808302 0.000000 4 C 1.381750 2.120690 2.128024 0.000000 5 H 2.106834 3.048201 2.425194 1.076394 0.000000 6 C 2.412144 2.708819 3.376029 1.381391 2.107090 7 H 2.704402 2.558735 3.758250 2.117641 3.046470 8 H 3.376675 3.762414 4.247815 2.128579 2.427431 9 C 2.137633 2.416858 2.570712 2.801300 3.337388 10 H 2.416839 2.192748 2.977773 3.253479 4.019933 11 H 2.569625 2.976319 2.550623 3.407743 3.724961 12 C 2.802656 3.254946 3.409658 2.779644 3.142639 13 H 3.337868 4.020684 3.726104 3.141256 3.134646 14 C 3.225529 3.469960 4.107439 2.803439 3.339528 15 H 3.471732 3.377522 4.448116 3.257061 4.023177 16 H 4.106489 4.445786 4.955457 3.409042 3.726051 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.073911 1.808919 0.000000 9 C 3.221187 3.461763 4.103938 0.000000 10 H 3.465108 3.366304 4.441649 1.074036 0.000000 11 H 4.103078 4.437930 4.953421 1.073966 1.808288 12 C 2.799917 3.249736 3.407491 1.381744 2.119517 13 H 3.335115 4.015999 3.724197 2.106972 3.047500 14 C 2.137189 2.415082 2.569299 2.413419 2.708737 15 H 2.417281 2.191779 2.975465 2.711560 2.565256 16 H 2.569690 2.977280 2.549552 3.376926 3.762508 11 12 13 14 15 11 H 0.000000 12 C 2.128462 0.000000 13 H 2.426319 1.076403 0.000000 14 C 3.377338 1.381781 2.106408 0.000000 15 H 3.765075 2.121362 3.048344 1.074330 0.000000 16 H 4.247720 2.127919 2.424214 1.074052 1.808144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082034 1.195559 0.178446 2 1 0 -1.110088 1.270936 1.249759 3 1 0 -1.298502 2.110535 -0.340691 4 6 0 -1.390076 -0.014262 -0.413730 5 1 0 -1.568354 -0.015849 -1.475257 6 6 0 -1.054932 -1.216433 0.178473 7 1 0 -1.080306 -1.287625 1.249698 8 1 0 -1.252238 -2.137027 -0.338114 9 6 0 1.055490 1.217117 0.178042 10 1 0 1.082560 1.291912 1.249129 11 1 0 1.251986 2.136757 -0.340663 12 6 0 1.389425 0.013994 -0.413734 13 1 0 1.566136 0.015341 -1.475531 14 6 0 1.082161 -1.196155 0.178253 15 1 0 1.111426 -1.273181 1.249418 16 1 0 1.297174 -2.110722 -0.342250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352025 3.7628451 2.3817531 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 228.8740229277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602798496 A.U. after 12 cycles Convg = 0.8740D-08 -V/T = 2.0017 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 -0.000016901 -0.000144994 -0.000187220 2 1 -0.000060505 -0.000069704 0.000087655 3 1 -0.000019285 0.000022993 0.000028979 4 6 0.000250748 -0.000109129 0.000115723 5 1 -0.000015452 0.000008672 0.000015824 6 6 -0.000068565 0.000089102 -0.000311453 7 1 -0.000369168 0.000204962 0.000124039 8 1 -0.000009332 0.000022594 -0.000019319 9 6 -0.000037413 -0.000183978 0.000313561 10 1 -0.000008163 0.000210015 -0.000060077 11 1 -0.000021144 -0.000027224 0.000035091 12 6 -0.000031684 0.000116962 -0.000095997 13 1 0.000030938 0.000023785 -0.000040240 14 6 0.000174213 -0.000207682 0.000084470 15 1 0.000158074 0.000005656 -0.000122212 16 1 0.000043639 0.000037969 0.000031173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369168 RMS 0.000129344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000599137 RMS 0.000142005 Search for a saddle point. Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Eigenvalues --- -0.10905 0.00755 0.01447 0.01671 0.02243 Eigenvalues --- 0.02395 0.02908 0.03018 0.03110 0.03345 Eigenvalues --- 0.03723 0.04355 0.04367 0.06157 0.07790 Eigenvalues --- 0.09187 0.10642 0.11037 0.11060 0.11346 Eigenvalues --- 0.11872 0.12274 0.14958 0.15389 0.18495 Eigenvalues --- 0.20760 0.21231 0.34881 0.38823 0.38982 Eigenvalues --- 0.39206 0.39582 0.39684 0.40324 0.40538 Eigenvalues --- 0.40602 0.40804 0.42036 0.47849 0.48713 Eigenvalues --- 0.54661 0.958051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D25 D16 D12 D3 1 0.26737 -0.26650 -0.25979 0.24470 -0.22181 D18 D23 D4 D8 D10 1 0.21767 0.21440 -0.20872 -0.20528 -0.20269 RFO step: Lambda0=5.844775440D-08 Lambda=-1.64601851D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00487971 RMS(Int)= 0.00002657 Iteration 2 RMS(Cart)= 0.00003258 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03018 0.00002 0.00000 -0.00080 -0.00080 2.02938 R2 2.02963 -0.00003 0.00000 -0.00022 -0.00022 2.02941 R3 2.61113 -0.00008 0.00000 -0.00046 -0.00045 2.61067 R4 4.14369 0.00008 0.00000 -0.00030 -0.00031 4.14339 R5 2.03409 -0.00002 0.00000 -0.00002 -0.00002 2.03407 R6 2.61045 0.00017 0.00000 0.00016 0.00016 2.61061 R7 2.02935 0.00016 0.00000 0.00098 0.00098 2.03033 R8 2.02940 -0.00001 0.00000 0.00017 0.00017 2.02957 R9 4.14186 0.00013 0.00000 0.00140 0.00141 4.14328 R10 2.02963 0.00012 0.00000 0.00079 0.00079 2.03042 R11 2.02950 -0.00002 0.00000 -0.00003 -0.00003 2.02948 R12 2.61112 -0.00023 0.00000 0.00006 0.00006 2.61117 R13 2.03411 -0.00002 0.00000 -0.00006 -0.00006 2.03404 R14 2.61119 -0.00016 0.00000 -0.00117 -0.00117 2.61002 R15 2.03019 0.00009 0.00000 -0.00051 -0.00051 2.02968 R16 2.02966 -0.00005 0.00000 -0.00028 -0.00028 2.02938 A1 2.00090 0.00008 0.00000 0.00152 0.00152 2.00241 A2 2.07485 -0.00019 0.00000 -0.00163 -0.00164 2.07321 A3 2.08728 0.00008 0.00000 0.00067 0.00068 2.08795 A4 1.54507 0.00039 0.00000 0.00342 0.00345 1.54851 A5 2.04977 0.00002 0.00000 -0.00046 -0.00046 2.04931 A6 2.12253 0.00000 0.00000 0.00248 0.00249 2.12501 A7 2.05068 -0.00001 0.00000 -0.00147 -0.00148 2.04921 A8 2.07099 0.00037 0.00000 0.00735 0.00735 2.07834 A9 2.08889 -0.00008 0.00000 -0.00187 -0.00188 2.08701 A10 2.00278 -0.00018 0.00000 -0.00310 -0.00310 1.99968 A11 1.54660 -0.00006 0.00000 -0.00288 -0.00290 1.54370 A12 2.00139 -0.00004 0.00000 -0.00034 -0.00034 2.00105 A13 2.07334 0.00018 0.00000 0.00152 0.00151 2.07485 A14 2.08810 -0.00009 0.00000 -0.00006 -0.00005 2.08805 A15 1.54521 0.00009 0.00000 -0.00212 -0.00211 1.54310 A16 2.04998 -0.00006 0.00000 0.00009 0.00010 2.05008 A17 2.12392 0.00003 0.00000 -0.00098 -0.00098 2.12294 A18 2.04903 0.00003 0.00000 0.00166 0.00166 2.05069 A19 2.07590 -0.00014 0.00000 -0.00366 -0.00365 2.07225 A20 2.08703 0.00000 0.00000 0.00233 0.00232 2.08935 A21 2.00059 0.00007 0.00000 0.00267 0.00267 2.00326 A22 1.54415 0.00060 0.00000 0.00615 0.00614 1.55030 D1 -1.79722 0.00006 0.00000 0.00242 0.00241 -1.79481 D2 1.85282 0.00009 0.00000 0.00109 0.00110 1.85392 D3 2.91146 -0.00002 0.00000 0.00470 0.00468 2.91614 D4 -0.60520 0.00000 0.00000 0.00601 0.00600 -0.59920 D5 0.30372 0.00002 0.00000 0.00311 0.00311 0.30683 D6 3.07025 0.00004 0.00000 0.00443 0.00443 3.07467 D7 0.00102 0.00021 0.00000 -0.00107 -0.00107 -0.00006 D8 0.60279 -0.00011 0.00000 0.00086 0.00084 0.60363 D9 -3.07285 0.00005 0.00000 0.00484 0.00482 -3.06803 D10 -2.91406 -0.00009 0.00000 0.00238 0.00237 -2.91169 D11 -0.30651 0.00008 0.00000 0.00636 0.00635 -0.30016 D12 -1.85791 0.00030 0.00000 0.01130 0.01127 -1.84664 D13 1.79228 0.00012 0.00000 0.00734 0.00732 1.79960 D14 0.00576 0.00012 0.00000 -0.01245 -0.01247 -0.00671 D15 1.79499 0.00006 0.00000 0.00121 0.00122 1.79621 D16 -1.85516 0.00012 0.00000 0.00336 0.00336 -1.85180 D17 -2.91300 -0.00005 0.00000 0.00168 0.00169 -2.91131 D18 0.60416 -0.00009 0.00000 -0.00100 -0.00099 0.60316 D19 -0.30553 0.00003 0.00000 0.00389 0.00389 -0.30164 D20 -3.07156 0.00000 0.00000 0.00120 0.00120 -3.07035 D21 -0.60557 -0.00002 0.00000 0.00903 0.00904 -0.59653 D22 3.06895 0.00008 0.00000 0.00550 0.00551 3.07446 D23 2.91139 -0.00004 0.00000 0.00667 0.00668 2.91807 D24 0.30273 0.00007 0.00000 0.00314 0.00314 0.30587 D25 1.84999 0.00017 0.00000 0.00612 0.00614 1.85612 D26 -1.79917 0.00005 0.00000 0.00950 0.00952 -1.78966 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.022094 0.001800 NO RMS Displacement 0.004881 0.001200 NO Predicted change in Energy=-8.204826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850235 0.965259 -1.059105 2 1 0 0.655847 2.017948 -0.973497 3 1 0 1.792014 0.717676 -1.511929 4 6 0 -0.218697 0.099792 -1.189181 5 1 0 -0.003601 -0.912586 -1.484858 6 6 0 -1.425988 0.335883 -0.560542 7 1 0 -1.765647 1.348692 -0.445652 8 1 0 -2.211344 -0.393420 -0.629938 9 6 0 1.346429 0.838969 1.017609 10 1 0 1.164480 1.888906 1.155370 11 1 0 2.384119 0.567285 0.965047 12 6 0 0.426749 -0.067800 1.508787 13 1 0 0.725015 -1.100924 1.556347 14 6 0 -0.926942 0.206152 1.517868 15 1 0 -1.247830 1.218116 1.680845 16 1 0 -1.619700 -0.544573 1.849176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073904 0.000000 3 H 1.073916 1.808727 0.000000 4 C 1.381509 2.119119 2.128123 0.000000 5 H 2.106324 3.047030 2.425432 1.076383 0.000000 6 C 2.413684 2.708119 3.377342 1.381476 2.106233 7 H 2.714071 2.567130 3.767238 2.122649 3.049284 8 H 3.376900 3.762115 4.247272 2.127593 2.423747 9 C 2.138902 2.414830 2.571347 2.804626 3.339591 10 H 2.419871 2.192586 2.979943 3.257457 4.022881 11 H 2.570676 2.974778 2.551199 3.410850 3.727366 12 C 2.800112 3.250318 3.406707 2.779158 3.140187 13 H 3.335474 4.016499 3.722918 3.141693 3.132935 14 C 3.221086 3.463340 4.102932 2.800185 3.334741 15 H 3.460222 3.362922 4.436767 3.247585 4.013685 16 H 4.103446 4.439832 4.952786 3.407290 3.723304 6 7 8 9 10 6 C 0.000000 7 H 1.074407 0.000000 8 H 1.074003 1.807639 0.000000 9 C 3.229544 3.476489 4.109859 0.000000 10 H 3.473724 3.382418 4.448879 1.074454 0.000000 11 H 4.110703 4.452104 4.958347 1.073953 1.808431 12 C 2.806727 3.260810 3.411701 1.381773 2.120813 13 H 3.342521 4.026415 3.728620 2.107031 3.048442 14 C 2.141416 2.421618 2.573372 2.412246 2.708711 15 H 2.415345 2.192527 2.977436 2.704407 2.558383 16 H 2.572832 2.978588 2.553212 3.376924 3.762293 11 12 13 14 15 11 H 0.000000 12 C 2.128447 0.000000 13 H 2.425940 1.076369 0.000000 14 C 3.376264 1.381163 2.106867 0.000000 15 H 3.758591 2.118348 3.047222 1.074059 0.000000 16 H 4.248350 2.128645 2.427542 1.073902 1.809336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042092 1.227879 0.177293 2 1 0 -1.065852 1.302747 1.248321 3 1 0 -1.229465 2.149182 -0.341734 4 6 0 -1.389017 0.028265 -0.413584 5 1 0 -1.565262 0.031475 -1.475435 6 6 0 -1.097834 -1.185160 0.179113 7 1 0 -1.127619 -1.263639 1.250235 8 1 0 -1.322316 -2.097075 -0.341944 9 6 0 1.096370 1.184529 0.179572 10 1 0 1.126284 1.258398 1.251066 11 1 0 1.321215 2.097796 -0.338850 12 6 0 1.389568 -0.028217 -0.414213 13 1 0 1.567048 -0.031052 -1.475845 14 6 0 1.043171 -1.227130 0.177588 15 1 0 1.064618 -1.299241 1.249008 16 1 0 1.230355 -2.149582 -0.339434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343610 3.7588725 2.3801101 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 228.8275294625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602794579 A.U. after 12 cycles Convg = 0.3120D-08 -V/T = 2.0017 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 0.000102935 0.000229350 0.000187169 2 1 0.000042029 0.000315709 -0.000199256 3 1 0.000014856 0.000026017 0.000029161 4 6 -0.000349573 0.000034484 0.000005097 5 1 -0.000049102 -0.000011775 0.000002258 6 6 0.000228062 -0.000418982 -0.000248357 7 1 0.000463556 -0.000027671 0.000095463 8 1 0.000030405 -0.000038122 -0.000017246 9 6 -0.000059448 -0.000159974 -0.000434712 10 1 -0.000086940 -0.000159967 -0.000128520 11 1 0.000003644 -0.000015938 0.000091951 12 6 -0.000225442 -0.000047898 0.000062324 13 1 -0.000005554 0.000011049 0.000001082 14 6 0.000126819 0.000188053 0.000360119 15 1 -0.000237501 0.000046484 0.000226551 16 1 0.000001256 0.000029181 -0.000033085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463556 RMS 0.000177388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000750395 RMS 0.000241591 Search for a saddle point. Step number 17 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Eigenvalues --- -0.11217 -0.00644 0.01443 0.01847 0.02279 Eigenvalues --- 0.02393 0.02643 0.02917 0.03053 0.03386 Eigenvalues --- 0.03763 0.04354 0.04854 0.06161 0.07814 Eigenvalues --- 0.09262 0.10679 0.11069 0.11336 0.11478 Eigenvalues --- 0.11969 0.13379 0.15378 0.15941 0.18509 Eigenvalues --- 0.20859 0.21701 0.34920 0.38829 0.38982 Eigenvalues --- 0.39206 0.39589 0.39852 0.40325 0.40544 Eigenvalues --- 0.40706 0.40816 0.42055 0.47850 0.48744 Eigenvalues --- 0.54654 0.956541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D2 D23 D25 D21 1 0.28382 0.26596 0.25637 -0.25182 0.24901 D16 D17 D18 D8 R14 1 -0.22756 0.20502 0.20231 -0.19939 -0.19199 RFO step: Lambda0=2.962032105D-06 Lambda=-6.44057969D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.09498590 RMS(Int)= 0.00441875 Iteration 2 RMS(Cart)= 0.00493265 RMS(Int)= 0.00123063 Iteration 3 RMS(Cart)= 0.00002150 RMS(Int)= 0.00123058 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00123058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02938 0.00004 0.00000 0.00717 0.00728 2.03666 R2 2.02941 -0.00001 0.00000 -0.00059 -0.00059 2.02882 R3 2.61067 0.00017 0.00000 -0.01039 -0.01046 2.60021 R4 4.14339 -0.00011 0.00000 -0.00797 -0.00797 4.13541 R5 2.03407 0.00000 0.00000 -0.00008 -0.00008 2.03399 R6 2.61061 -0.00038 0.00000 0.00444 0.00425 2.61487 R7 2.03033 0.00012 0.00000 -0.00553 -0.00567 2.02467 R8 2.02957 0.00000 0.00000 -0.00007 -0.00007 2.02950 R9 4.14328 0.00014 0.00000 0.00334 0.00334 4.14661 R10 2.03042 0.00010 0.00000 -0.00239 -0.00249 2.02794 R11 2.02948 0.00000 0.00000 -0.00033 -0.00033 2.02915 R12 2.61117 0.00011 0.00000 -0.00869 -0.00859 2.60259 R13 2.03404 -0.00001 0.00000 -0.00043 -0.00043 2.03361 R14 2.61002 -0.00018 0.00000 0.00302 0.00320 2.61322 R15 2.02968 -0.00014 0.00000 0.00103 0.00114 2.03082 R16 2.02938 -0.00003 0.00000 -0.00137 -0.00137 2.02801 A1 2.00241 -0.00021 0.00000 0.00150 0.00053 2.00294 A2 2.07321 0.00029 0.00000 0.00627 0.00608 2.07929 A3 2.08795 -0.00005 0.00000 0.01495 0.01533 2.10328 A4 1.54851 -0.00050 0.00000 -0.01359 -0.01318 1.53533 A5 2.04931 0.00011 0.00000 0.00516 0.00596 2.05527 A6 2.12501 -0.00005 0.00000 0.00346 0.00140 2.12641 A7 2.04921 -0.00006 0.00000 -0.00370 -0.00305 2.04616 A8 2.07834 -0.00045 0.00000 0.00386 0.00444 2.08279 A9 2.08701 0.00007 0.00000 -0.00809 -0.00744 2.07957 A10 1.99968 0.00030 0.00000 0.00387 0.00328 2.00296 A11 1.54370 0.00075 0.00000 0.02763 0.02637 1.57007 A12 2.00105 0.00019 0.00000 0.01123 0.01077 2.01182 A13 2.07485 -0.00036 0.00000 0.00156 0.00154 2.07638 A14 2.08805 0.00001 0.00000 0.00010 0.00070 2.08875 A15 1.54310 0.00054 0.00000 0.04803 0.04735 1.59045 A16 2.05008 0.00000 0.00000 0.00387 0.00443 2.05451 A17 2.12294 -0.00003 0.00000 0.00417 0.00237 2.12531 A18 2.05069 0.00002 0.00000 -0.00115 -0.00054 2.05014 A19 2.07225 0.00035 0.00000 0.00547 0.00545 2.07770 A20 2.08935 -0.00001 0.00000 0.00786 0.00855 2.09790 A21 2.00326 -0.00020 0.00000 -0.00401 -0.00451 1.99875 A22 1.55030 -0.00045 0.00000 -0.03049 -0.03049 1.51981 D1 -1.79481 -0.00011 0.00000 0.07101 0.06847 -1.72634 D2 1.85392 -0.00016 0.00000 0.02230 0.01893 1.87284 D3 2.91614 -0.00007 0.00000 0.06118 0.06149 2.97763 D4 -0.59920 -0.00010 0.00000 0.07520 0.07413 -0.52507 D5 0.30683 -0.00009 0.00000 0.01414 0.01357 0.32039 D6 3.07467 -0.00012 0.00000 0.02816 0.02621 3.10088 D7 -0.00006 -0.00059 0.00000 -0.11924 -0.11966 -0.11971 D8 0.60363 -0.00004 0.00000 0.02719 0.02779 0.63142 D9 -3.06803 -0.00012 0.00000 0.02760 0.02935 -3.03868 D10 -2.91169 -0.00004 0.00000 0.04302 0.04219 -2.86950 D11 -0.30016 -0.00012 0.00000 0.04342 0.04375 -0.25641 D12 -1.84664 -0.00029 0.00000 0.05014 0.05378 -1.79286 D13 1.79960 -0.00016 0.00000 0.05327 0.05545 1.85505 D14 -0.00671 -0.00044 0.00000 -0.12997 -0.12934 -0.13605 D15 1.79621 -0.00010 0.00000 0.05133 0.05329 1.84950 D16 -1.85180 -0.00040 0.00000 0.07664 0.07990 -1.77190 D17 -2.91131 0.00011 0.00000 0.00708 0.00653 -2.90478 D18 0.60316 0.00012 0.00000 -0.01342 -0.01280 0.59037 D19 -0.30164 -0.00016 0.00000 0.03693 0.03727 -0.26437 D20 -3.07035 -0.00015 0.00000 0.01643 0.01795 -3.05241 D21 -0.59653 0.00007 0.00000 0.07000 0.06912 -0.52740 D22 3.07446 -0.00016 0.00000 0.05196 0.05032 3.12478 D23 2.91807 0.00009 0.00000 0.04848 0.04884 2.96690 D24 0.30587 -0.00014 0.00000 0.03044 0.03004 0.33591 D25 1.85612 -0.00049 0.00000 0.04297 0.03985 1.89598 D26 -1.78966 -0.00022 0.00000 0.06347 0.06128 -1.72838 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.266478 0.001800 NO RMS Displacement 0.095413 0.001200 NO Predicted change in Energy=-3.321040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823032 1.026886 -1.069522 2 1 0 0.574264 2.063737 -0.912635 3 1 0 1.773177 0.858690 -1.540223 4 6 0 -0.191702 0.106161 -1.195538 5 1 0 0.071530 -0.890914 -1.503856 6 6 0 -1.410609 0.272059 -0.561941 7 1 0 -1.822582 1.256421 -0.465893 8 1 0 -2.137542 -0.516949 -0.611329 9 6 0 1.369647 0.774050 1.020483 10 1 0 1.247369 1.831469 1.156649 11 1 0 2.386037 0.436271 0.943943 12 6 0 0.403000 -0.077409 1.507689 13 1 0 0.641259 -1.125344 1.563740 14 6 0 -0.934145 0.274612 1.528144 15 1 0 -1.199370 1.310291 1.637349 16 1 0 -1.668223 -0.414655 1.899286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077756 0.000000 3 H 1.073604 1.812015 0.000000 4 C 1.375972 2.121048 2.132102 0.000000 5 H 2.105079 3.054872 2.440909 1.076341 0.000000 6 C 2.411753 2.696816 3.381962 1.383727 2.106288 7 H 2.723294 2.568309 3.773839 2.124912 3.045666 8 H 3.370217 3.755612 4.248406 2.125055 2.411733 9 C 2.175048 2.456190 2.593688 2.791888 3.290821 10 H 2.404839 2.188367 2.914772 3.252752 3.983999 11 H 2.616457 3.062359 2.593283 3.366168 3.620784 12 C 2.835121 3.236017 3.470366 2.773952 3.137047 13 H 3.405760 4.038211 3.853857 3.134332 3.128848 14 C 3.225128 3.381370 4.133475 2.828081 3.400420 15 H 3.390808 3.196228 4.374580 3.238915 4.040750 16 H 4.134998 4.367845 5.029400 3.468328 3.851615 6 7 8 9 10 6 C 0.000000 7 H 1.071409 0.000000 8 H 1.073967 1.806985 0.000000 9 C 3.238192 3.554198 4.077974 0.000000 10 H 3.528478 3.519648 4.483128 1.073139 0.000000 11 H 4.087685 4.513619 4.877527 1.073779 1.813391 12 C 2.773928 3.259961 3.337333 1.377229 2.116602 13 H 3.268244 3.982804 3.580894 2.105558 3.045626 14 C 2.143707 2.393627 2.579162 2.411352 2.705701 15 H 2.441193 2.194293 3.045575 2.695909 2.547397 16 H 2.568186 2.900068 2.556152 3.378456 3.754631 11 12 13 14 15 11 H 0.000000 12 C 2.124644 0.000000 13 H 2.422197 1.076140 0.000000 14 C 3.375060 1.382857 2.107852 0.000000 15 H 3.754979 2.123702 3.053793 1.074663 0.000000 16 H 4.251326 2.134724 2.439544 1.073175 1.806618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.155468 -1.131561 0.244195 2 1 0 1.123171 -1.136260 1.321457 3 1 0 1.437678 -2.066730 -0.201274 4 6 0 1.388477 0.054177 -0.413858 5 1 0 1.569852 0.011930 -1.473965 6 6 0 0.993490 1.271170 0.113035 7 1 0 1.045675 1.426515 1.171837 8 1 0 1.110553 2.159994 -0.478313 9 6 0 -1.011101 -1.271959 0.113426 10 1 0 -1.043766 -1.405819 1.177683 11 1 0 -1.140171 -2.167169 -0.465315 12 6 0 -1.383243 -0.057010 -0.417772 13 1 0 -1.558934 -0.007185 -1.478303 14 6 0 -1.141622 1.132247 0.245236 15 1 0 -1.124311 1.136337 1.319752 16 1 0 -1.428568 2.066004 -0.199135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363099 3.7335250 2.3776410 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 228.6658331850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602063825 A.U. after 14 cycles Convg = 0.4738D-08 -V/T = 2.0017 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 -0.001717029 -0.000092960 -0.001500648 2 1 0.000415215 -0.002718958 -0.000248330 3 1 0.000053562 -0.000842558 0.000489271 4 6 0.001054620 0.001006307 -0.001689365 5 1 0.000819911 0.000386291 -0.000228112 6 6 -0.002108542 -0.000637461 0.006186839 7 1 -0.000806715 0.001893649 -0.001316180 8 1 -0.000641039 0.000601560 -0.000825872 9 6 -0.000391334 0.000698888 0.002627944 10 1 0.000871765 0.000394779 0.000600967 11 1 -0.000018166 0.000557704 -0.000417436 12 6 0.002712783 0.001393938 0.002107999 13 1 -0.000187066 -0.000044048 0.000334356 14 6 -0.001050302 -0.001496606 -0.006796307 15 1 0.000868848 -0.000132694 0.000855254 16 1 0.000123488 -0.000967831 -0.000180381 ------------------------------------------------------------------- Cartesian Forces: Max 0.006796307 RMS 0.001740566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005589027 RMS 0.001956193 Search for a saddle point. Step number 18 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.11554 0.00344 0.01222 0.01846 0.02282 Eigenvalues --- 0.02396 0.02790 0.02972 0.03059 0.03389 Eigenvalues --- 0.03787 0.04406 0.04859 0.06206 0.07827 Eigenvalues --- 0.09464 0.10838 0.11138 0.11428 0.11673 Eigenvalues --- 0.12034 0.13655 0.15429 0.16743 0.18555 Eigenvalues --- 0.20998 0.22454 0.34956 0.38829 0.38987 Eigenvalues --- 0.39209 0.39586 0.39985 0.40325 0.40542 Eigenvalues --- 0.40775 0.40954 0.42074 0.47854 0.48746 Eigenvalues --- 0.54651 0.958261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D23 1 0.29046 0.26476 -0.24514 -0.23897 -0.22247 D8 D3 D10 D21 D18 1 0.22041 0.21454 0.20921 -0.20361 -0.19846 RFO step: Lambda0=3.219860387D-04 Lambda=-1.64822643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08388947 RMS(Int)= 0.00348028 Iteration 2 RMS(Cart)= 0.00389995 RMS(Int)= 0.00094886 Iteration 3 RMS(Cart)= 0.00001457 RMS(Int)= 0.00094884 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00094884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03666 -0.00108 0.00000 -0.00672 -0.00659 2.03008 R2 2.02882 -0.00004 0.00000 0.00050 0.00050 2.02932 R3 2.60021 -0.00122 0.00000 0.00985 0.00981 2.61002 R4 4.13541 0.00152 0.00000 0.00436 0.00437 4.13979 R5 2.03399 -0.00009 0.00000 0.00005 0.00005 2.03404 R6 2.61487 0.00251 0.00000 -0.00408 -0.00425 2.61061 R7 2.02467 -0.00023 0.00000 0.00515 0.00499 2.02966 R8 2.02950 0.00003 0.00000 -0.00004 -0.00004 2.02947 R9 4.14661 -0.00173 0.00000 -0.00629 -0.00630 4.14031 R10 2.02794 -0.00147 0.00000 0.00190 0.00176 2.02970 R11 2.02915 -0.00016 0.00000 0.00031 0.00031 2.02946 R12 2.60259 -0.00115 0.00000 0.00809 0.00814 2.61072 R13 2.03361 0.00002 0.00000 0.00038 0.00038 2.03399 R14 2.61322 0.00133 0.00000 -0.00320 -0.00304 2.61018 R15 2.03082 0.00176 0.00000 -0.00087 -0.00072 2.03010 R16 2.02801 0.00047 0.00000 0.00127 0.00127 2.02927 A1 2.00294 0.00160 0.00000 -0.00063 -0.00155 2.00139 A2 2.07929 -0.00195 0.00000 -0.00430 -0.00425 2.07504 A3 2.10328 0.00008 0.00000 -0.01382 -0.01360 2.08969 A4 1.53533 0.00489 0.00000 0.01058 0.01095 1.54628 A5 2.05527 -0.00104 0.00000 -0.00571 -0.00506 2.05021 A6 2.12641 0.00036 0.00000 -0.00080 -0.00240 2.12400 A7 2.04616 0.00066 0.00000 0.00317 0.00368 2.04984 A8 2.08279 0.00061 0.00000 -0.00610 -0.00582 2.07697 A9 2.07957 0.00002 0.00000 0.00665 0.00722 2.08679 A10 2.00296 -0.00097 0.00000 -0.00218 -0.00255 2.00041 A11 1.57007 -0.00507 0.00000 -0.02032 -0.02134 1.54874 A12 2.01182 -0.00195 0.00000 -0.01118 -0.01150 2.00032 A13 2.07638 0.00330 0.00000 0.00137 0.00115 2.07754 A14 2.08875 -0.00019 0.00000 -0.00211 -0.00157 2.08717 A15 1.59045 -0.00264 0.00000 -0.04025 -0.04051 1.54994 A16 2.05451 -0.00008 0.00000 -0.00498 -0.00451 2.04999 A17 2.12531 0.00006 0.00000 -0.00021 -0.00163 2.12368 A18 2.05014 -0.00013 0.00000 -0.00027 0.00019 2.05034 A19 2.07770 -0.00405 0.00000 -0.00411 -0.00387 2.07383 A20 2.09790 -0.00004 0.00000 -0.00838 -0.00795 2.08995 A21 1.99875 0.00233 0.00000 0.00385 0.00335 2.00211 A22 1.51981 0.00304 0.00000 0.02621 0.02589 1.54570 D1 -1.72634 0.00052 0.00000 -0.05622 -0.05815 -1.78449 D2 1.87284 0.00105 0.00000 -0.01148 -0.01407 1.85878 D3 2.97763 -0.00042 0.00000 -0.05654 -0.05631 2.92132 D4 -0.52507 -0.00036 0.00000 -0.06639 -0.06722 -0.59229 D5 0.32039 -0.00021 0.00000 -0.01287 -0.01333 0.30706 D6 3.10088 -0.00015 0.00000 -0.02271 -0.02424 3.07664 D7 -0.11971 0.00490 0.00000 0.10392 0.10321 -0.01650 D8 0.63142 0.00054 0.00000 -0.02604 -0.02561 0.60581 D9 -3.03868 -0.00046 0.00000 -0.03006 -0.02874 -3.06742 D10 -2.86950 0.00027 0.00000 -0.03758 -0.03823 -2.90773 D11 -0.25641 -0.00073 0.00000 -0.04160 -0.04137 -0.29777 D12 -1.79286 -0.00013 0.00000 -0.05298 -0.05018 -1.84304 D13 1.85505 0.00056 0.00000 -0.05178 -0.05011 1.80494 D14 -0.13605 0.00559 0.00000 0.11779 0.11787 -0.01818 D15 1.84950 0.00044 0.00000 -0.04704 -0.04551 1.80399 D16 -1.77190 0.00276 0.00000 -0.07276 -0.07030 -1.84219 D17 -2.90478 -0.00149 0.00000 -0.00522 -0.00556 -2.91034 D18 0.59037 -0.00097 0.00000 0.01236 0.01292 0.60328 D19 -0.26437 0.00051 0.00000 -0.03453 -0.03427 -0.29864 D20 -3.05241 0.00102 0.00000 -0.01695 -0.01580 -3.06820 D21 -0.52740 -0.00286 0.00000 -0.06341 -0.06397 -0.59138 D22 3.12478 0.00031 0.00000 -0.04570 -0.04696 3.07783 D23 2.96690 -0.00235 0.00000 -0.04496 -0.04458 2.92232 D24 0.33591 0.00082 0.00000 -0.02726 -0.02757 0.30834 D25 1.89598 0.00484 0.00000 -0.03357 -0.03597 1.86000 D26 -1.72838 0.00130 0.00000 -0.05362 -0.05523 -1.78362 Item Value Threshold Converged? Maximum Force 0.005589 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.233554 0.001800 NO RMS Displacement 0.084319 0.001200 NO Predicted change in Energy=-7.188954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846619 0.972853 -1.060207 2 1 0 0.645933 2.024109 -0.967229 3 1 0 1.790084 0.735099 -1.514678 4 6 0 -0.215583 0.099651 -1.190042 5 1 0 0.005826 -0.910673 -1.488011 6 6 0 -1.423684 0.327442 -0.559899 7 1 0 -1.769648 1.337944 -0.446848 8 1 0 -2.203822 -0.407459 -0.628220 9 6 0 1.348985 0.831615 1.017273 10 1 0 1.177052 1.883060 1.153407 11 1 0 2.384212 0.551104 0.962738 12 6 0 0.423416 -0.068359 1.509220 13 1 0 0.714832 -1.103364 1.557713 14 6 0 -0.928591 0.214169 1.519373 15 1 0 -1.244490 1.228715 1.677436 16 1 0 -1.626000 -0.530530 1.854317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074271 0.000000 3 H 1.073870 1.808405 0.000000 4 C 1.381163 2.120234 2.128822 0.000000 5 H 2.106566 3.048589 2.427520 1.076365 0.000000 6 C 2.412704 2.707011 3.377291 1.381477 2.106614 7 H 2.711891 2.564497 3.765019 2.121515 3.048378 8 H 3.375954 3.761456 4.247650 2.127416 2.423841 9 C 2.142019 2.419622 2.571898 2.802835 3.334080 10 H 2.416144 2.190680 2.968552 3.257566 4.019180 11 H 2.575728 2.985989 2.554297 3.405467 3.714793 12 C 2.804492 3.249728 3.414276 2.778950 3.141220 13 H 3.343882 4.020095 3.738408 3.140553 3.133090 14 C 3.221988 3.455169 4.107070 2.804002 3.344064 15 H 3.454402 3.346730 4.431917 3.248979 4.019991 16 H 4.107122 4.432717 4.962013 3.413872 3.738786 6 7 8 9 10 6 C 0.000000 7 H 1.074051 0.000000 8 H 1.073947 1.807716 0.000000 9 C 3.229451 3.482225 4.106750 0.000000 10 H 3.481263 3.397206 4.455445 1.074072 0.000000 11 H 4.107131 4.456523 4.949753 1.073944 1.807677 12 C 2.801730 3.257824 3.403825 1.381536 2.121934 13 H 3.332377 4.018817 3.712294 2.106744 3.048908 14 C 2.140402 2.415838 2.573868 2.412612 2.711616 15 H 2.418692 2.190960 2.985538 2.705479 2.562545 16 H 2.570114 2.967691 2.551866 3.377368 3.764810 11 12 13 14 15 11 H 0.000000 12 C 2.127697 0.000000 13 H 2.424477 1.076342 0.000000 14 C 3.376097 1.381249 2.106705 0.000000 15 H 3.759977 2.119578 3.048257 1.074281 0.000000 16 H 4.248134 2.129038 2.428087 1.073845 1.808806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060404 1.213086 0.185597 2 1 0 -1.078978 1.279978 1.257623 3 1 0 -1.261807 2.136260 -0.324680 4 6 0 -1.389540 0.013149 -0.413929 5 1 0 -1.567084 0.020788 -1.475523 6 6 0 -1.080497 -1.199492 0.171283 7 1 0 -1.111964 -1.284256 1.241521 8 1 0 -1.290617 -2.111177 -0.356015 9 6 0 1.081523 1.199472 0.171195 10 1 0 1.111639 1.284128 1.241502 11 1 0 1.292180 2.111288 -0.355655 12 6 0 1.389283 -0.013380 -0.414394 13 1 0 1.565724 -0.021260 -1.476147 14 6 0 1.059813 -1.212998 0.185785 15 1 0 1.078926 -1.278156 1.257918 16 1 0 1.260918 -2.136611 -0.323763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345097 3.7575517 2.3798439 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 228.8196359099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602792136 A.U. after 13 cycles Convg = 0.8124D-08 -V/T = 2.0017 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 0.000079004 -0.000157073 -0.000030402 2 1 -0.000097081 -0.000041361 -0.000098333 3 1 -0.000001386 -0.000116813 -0.000011891 4 6 0.000140670 0.000308160 -0.000194856 5 1 0.000050275 0.000027257 0.000009290 6 6 -0.000266233 -0.000172892 0.000337158 7 1 0.000174411 0.000178012 -0.000089693 8 1 -0.000037233 -0.000009497 -0.000030961 9 6 0.000091117 -0.000211439 -0.000064841 10 1 -0.000265591 -0.000000704 0.000172041 11 1 0.000019218 -0.000038575 -0.000039432 12 6 0.000236991 0.000401197 0.000145298 13 1 -0.000017908 0.000006556 0.000047725 14 6 -0.000167679 -0.000038078 -0.000368156 15 1 0.000009365 -0.000055778 0.000190263 16 1 0.000052059 -0.000078972 0.000026789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401197 RMS 0.000153117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000310616 RMS 0.000114064 Search for a saddle point. Step number 19 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.11295 0.00681 0.01440 0.01828 0.02289 Eigenvalues --- 0.02397 0.02674 0.02962 0.03053 0.03382 Eigenvalues --- 0.03774 0.04427 0.04900 0.06200 0.07819 Eigenvalues --- 0.09395 0.10827 0.11081 0.11349 0.11602 Eigenvalues --- 0.12001 0.13739 0.15390 0.17126 0.18518 Eigenvalues --- 0.20911 0.22954 0.34955 0.38832 0.38983 Eigenvalues --- 0.39207 0.39607 0.40040 0.40325 0.40545 Eigenvalues --- 0.40784 0.41069 0.42103 0.47852 0.48755 Eigenvalues --- 0.54661 0.955941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D16 D2 D12 D23 1 0.27391 0.27002 -0.25009 -0.24864 -0.22257 D3 D8 D18 D10 D21 1 0.21526 0.20909 -0.20628 0.20411 -0.20408 RFO step: Lambda0=6.430070485D-07 Lambda=-2.79830160D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01430803 RMS(Int)= 0.00012909 Iteration 2 RMS(Cart)= 0.00015763 RMS(Int)= 0.00002506 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 0.00003 0.00000 0.00036 0.00037 2.03045 R2 2.02932 0.00003 0.00000 0.00015 0.00015 2.02947 R3 2.61002 -0.00021 0.00000 -0.00010 -0.00010 2.60992 R4 4.13979 0.00010 0.00000 0.00432 0.00432 4.14411 R5 2.03404 -0.00002 0.00000 0.00002 0.00002 2.03406 R6 2.61061 0.00021 0.00000 0.00054 0.00054 2.61115 R7 2.02966 0.00004 0.00000 0.00019 0.00018 2.02984 R8 2.02947 0.00004 0.00000 -0.00001 -0.00001 2.02946 R9 4.14031 -0.00001 0.00000 0.00284 0.00284 4.14315 R10 2.02970 0.00000 0.00000 0.00047 0.00046 2.03016 R11 2.02946 0.00003 0.00000 -0.00005 -0.00005 2.02941 R12 2.61072 -0.00026 0.00000 -0.00103 -0.00103 2.60970 R13 2.03399 -0.00001 0.00000 0.00012 0.00012 2.03411 R14 2.61018 0.00007 0.00000 0.00120 0.00120 2.61138 R15 2.03010 0.00003 0.00000 -0.00010 -0.00010 2.03000 R16 2.02927 0.00003 0.00000 0.00022 0.00022 2.02949 A1 2.00139 0.00022 0.00000 0.00050 0.00048 2.00187 A2 2.07504 -0.00031 0.00000 -0.00152 -0.00152 2.07352 A3 2.08969 0.00004 0.00000 -0.00152 -0.00151 2.08818 A4 1.54628 0.00022 0.00000 -0.00020 -0.00019 1.54609 A5 2.05021 -0.00006 0.00000 0.00027 0.00029 2.05050 A6 2.12400 0.00002 0.00000 -0.00085 -0.00089 2.12312 A7 2.04984 0.00002 0.00000 -0.00009 -0.00008 2.04976 A8 2.07697 -0.00011 0.00000 -0.00247 -0.00247 2.07450 A9 2.08679 0.00003 0.00000 0.00149 0.00150 2.08830 A10 2.00041 0.00005 0.00000 0.00129 0.00128 2.00169 A11 1.54874 -0.00008 0.00000 -0.00199 -0.00202 1.54672 A12 2.00032 0.00011 0.00000 0.00308 0.00307 2.00339 A13 2.07754 -0.00016 0.00000 -0.00581 -0.00582 2.07172 A14 2.08717 0.00005 0.00000 0.00144 0.00146 2.08863 A15 1.54994 -0.00005 0.00000 -0.00427 -0.00428 1.54566 A16 2.04999 -0.00003 0.00000 0.00019 0.00020 2.05020 A17 2.12368 0.00004 0.00000 0.00063 0.00059 2.12427 A18 2.05034 -0.00003 0.00000 -0.00111 -0.00110 2.04924 A19 2.07383 -0.00024 0.00000 0.00258 0.00258 2.07641 A20 2.08995 0.00000 0.00000 -0.00323 -0.00322 2.08673 A21 2.00211 0.00014 0.00000 -0.00228 -0.00230 1.99981 A22 1.54570 0.00016 0.00000 0.00022 0.00021 1.54591 D1 -1.78449 -0.00012 0.00000 -0.01418 -0.01423 -1.79872 D2 1.85878 -0.00004 0.00000 -0.00874 -0.00881 1.84996 D3 2.92132 -0.00006 0.00000 -0.00856 -0.00856 2.91276 D4 -0.59229 -0.00010 0.00000 -0.01059 -0.01061 -0.60291 D5 0.30706 -0.00002 0.00000 -0.00343 -0.00344 0.30362 D6 3.07664 -0.00006 0.00000 -0.00545 -0.00549 3.07114 D7 -0.01650 0.00023 0.00000 0.02088 0.02087 0.00436 D8 0.60581 0.00003 0.00000 -0.00638 -0.00637 0.59943 D9 -3.06742 -0.00001 0.00000 -0.00537 -0.00534 -3.07276 D10 -2.90773 -0.00003 0.00000 -0.00834 -0.00835 -2.91608 D11 -0.29777 -0.00007 0.00000 -0.00732 -0.00732 -0.30509 D12 -1.84304 -0.00005 0.00000 -0.01320 -0.01313 -1.85617 D13 1.80494 -0.00001 0.00000 -0.01429 -0.01425 1.79068 D14 -0.01818 0.00028 0.00000 0.02401 0.02401 0.00582 D15 1.80399 -0.00003 0.00000 -0.01116 -0.01111 1.79288 D16 -1.84219 -0.00001 0.00000 -0.01316 -0.01309 -1.85529 D17 -2.91034 -0.00006 0.00000 -0.00455 -0.00456 -2.91490 D18 0.60328 0.00000 0.00000 -0.00341 -0.00339 0.59989 D19 -0.29864 -0.00002 0.00000 -0.00632 -0.00631 -0.30495 D20 -3.06820 0.00003 0.00000 -0.00518 -0.00515 -3.07335 D21 -0.59138 -0.00022 0.00000 -0.01274 -0.01276 -0.60413 D22 3.07783 -0.00005 0.00000 -0.00601 -0.00604 3.07179 D23 2.92232 -0.00017 0.00000 -0.01187 -0.01186 2.91046 D24 0.30834 0.00000 0.00000 -0.00513 -0.00514 0.30320 D25 1.86000 0.00006 0.00000 -0.01101 -0.01108 1.84893 D26 -1.78362 -0.00014 0.00000 -0.01779 -0.01784 -1.80145 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.036515 0.001800 NO RMS Displacement 0.014329 0.001200 NO Predicted change in Energy=-1.378660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851736 0.964704 -1.062279 2 1 0 0.657562 2.018251 -0.979751 3 1 0 1.793839 0.716063 -1.513922 4 6 0 -0.216840 0.099150 -1.190430 5 1 0 -0.003163 -0.913517 -1.486123 6 6 0 -1.422379 0.337123 -0.558519 7 1 0 -1.755163 1.351728 -0.441795 8 1 0 -2.211080 -0.388445 -0.628191 9 6 0 1.344151 0.838943 1.015914 10 1 0 1.157729 1.888244 1.151454 11 1 0 2.382347 0.569010 0.965058 12 6 0 0.425655 -0.066916 1.508786 13 1 0 0.723986 -1.100022 1.557106 14 6 0 -0.929121 0.205248 1.519556 15 1 0 -1.255723 1.214565 1.688613 16 1 0 -1.618396 -0.548755 1.850868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074465 0.000000 3 H 1.073947 1.808910 0.000000 4 C 1.381109 2.119414 2.127924 0.000000 5 H 2.106706 3.047660 2.426009 1.076376 0.000000 6 C 2.412308 2.707357 3.376455 1.381762 2.106828 7 H 2.707528 2.560253 3.761508 2.120341 3.048189 8 H 3.376431 3.760969 4.247804 2.128580 2.426241 9 C 2.139433 2.417612 2.572429 2.802132 3.338646 10 H 2.418093 2.192967 2.980415 3.251880 4.019247 11 H 2.570884 2.976150 2.552119 3.409205 3.727846 12 C 2.802884 3.254922 3.409069 2.779595 3.141671 13 H 3.337753 4.020408 3.724777 3.141994 3.134449 14 C 3.227088 3.471466 4.108215 2.804038 3.338134 15 H 3.474366 3.380346 4.450232 3.257656 4.022013 16 H 4.108349 4.447686 4.956302 3.410811 3.725256 6 7 8 9 10 6 C 0.000000 7 H 1.074148 0.000000 8 H 1.073943 1.808537 0.000000 9 C 3.222476 3.463179 4.104781 0.000000 10 H 3.462216 3.363218 4.438392 1.074317 0.000000 11 H 4.104997 4.439693 4.955274 1.073919 1.809644 12 C 2.802183 3.251659 3.409168 1.380992 2.118082 13 H 3.338883 4.019063 3.727798 2.106437 3.046707 14 C 2.139881 2.417366 2.570741 2.413087 2.706089 15 H 2.418115 2.192463 2.974884 2.711634 2.562642 16 H 2.574558 2.981081 2.553959 3.376320 3.759657 11 12 13 14 15 11 H 0.000000 12 C 2.128071 0.000000 13 H 2.426180 1.076403 0.000000 14 C 3.377220 1.381885 2.106633 0.000000 15 H 3.765080 2.121689 3.048583 1.074230 0.000000 16 H 4.247353 2.127753 2.424241 1.073960 1.807528 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082097 -1.196597 0.177076 2 1 0 1.110648 -1.271323 1.248559 3 1 0 1.296930 -2.111636 -0.342456 4 6 0 1.389970 0.013047 -0.414055 5 1 0 1.567061 0.016315 -1.475758 6 6 0 1.057536 1.215584 0.179796 7 1 0 1.081150 1.288758 1.251188 8 1 0 1.255118 2.135959 -0.337142 9 6 0 -1.057247 -1.215885 0.179912 10 1 0 -1.082266 -1.286289 1.251628 11 1 0 -1.255061 -2.136481 -0.336492 12 6 0 -1.389493 -0.014064 -0.413703 13 1 0 -1.567210 -0.017056 -1.475330 14 6 0 -1.082262 1.197070 0.176525 15 1 0 -1.111274 1.276186 1.247445 16 1 0 -1.298704 2.110639 -0.344948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353396 3.7590430 2.3804009 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 228.8380893758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602799123 A.U. after 13 cycles Convg = 0.5232D-08 -V/T = 2.0017 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 0.000029424 0.000342218 -0.000105772 2 1 0.000130737 -0.000136993 0.000053679 3 1 0.000011648 0.000018209 0.000039703 4 6 -0.000466161 -0.000150018 0.000177883 5 1 0.000004693 0.000018978 -0.000017517 6 6 0.000058631 -0.000245840 0.000064467 7 1 -0.000017740 0.000077908 -0.000078991 8 1 0.000002150 0.000014818 -0.000055928 9 6 -0.000016249 0.000291132 0.000183448 10 1 0.000275121 0.000046759 -0.000149205 11 1 -0.000009361 0.000081163 0.000020416 12 6 -0.000375416 -0.000244072 0.000140878 13 1 -0.000008663 0.000006936 -0.000032766 14 6 0.000203176 -0.000150811 -0.000001392 15 1 0.000222740 0.000105188 -0.000102152 16 1 -0.000044728 -0.000075575 -0.000136750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466161 RMS 0.000153780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000390160 RMS 0.000134078 Search for a saddle point. Step number 20 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.10905 0.00497 0.01248 0.01644 0.01950 Eigenvalues --- 0.02297 0.02408 0.02983 0.03073 0.03406 Eigenvalues --- 0.03752 0.04482 0.04998 0.06143 0.07811 Eigenvalues --- 0.09514 0.11058 0.11312 0.11470 0.11940 Eigenvalues --- 0.12869 0.13852 0.15761 0.17703 0.18608 Eigenvalues --- 0.20913 0.24166 0.35759 0.38833 0.38986 Eigenvalues --- 0.39206 0.39895 0.40233 0.40326 0.40546 Eigenvalues --- 0.41047 0.41339 0.42166 0.47878 0.48791 Eigenvalues --- 0.54658 0.952841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D25 D12 D16 D8 D21 1 0.28611 -0.27709 0.26187 0.24675 -0.23524 D2 D10 D23 D3 A22 1 -0.22863 0.22599 -0.22461 0.19517 -0.19482 RFO step: Lambda0=5.542011294D-12 Lambda=-7.63036037D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214989 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 -0.00010 0.00000 -0.00029 -0.00029 2.03015 R2 2.02947 -0.00001 0.00000 -0.00004 -0.00004 2.02943 R3 2.60992 0.00038 0.00000 0.00071 0.00071 2.61063 R4 4.14411 0.00003 0.00000 -0.00170 -0.00170 4.14241 R5 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R6 2.61115 -0.00028 0.00000 -0.00112 -0.00112 2.61003 R7 2.02984 0.00001 0.00000 0.00008 0.00008 2.02992 R8 2.02946 -0.00001 0.00000 -0.00009 -0.00009 2.02937 R9 4.14315 -0.00005 0.00000 -0.00056 -0.00056 4.14260 R10 2.03016 -0.00007 0.00000 0.00001 0.00001 2.03018 R11 2.02941 -0.00003 0.00000 -0.00001 -0.00001 2.02941 R12 2.60970 0.00032 0.00000 0.00087 0.00087 2.61056 R13 2.03411 -0.00001 0.00000 -0.00008 -0.00008 2.03402 R14 2.61138 -0.00024 0.00000 -0.00112 -0.00112 2.61026 R15 2.03000 0.00008 0.00000 -0.00006 -0.00006 2.02994 R16 2.02949 0.00004 0.00000 -0.00007 -0.00007 2.02942 A1 2.00187 -0.00010 0.00000 -0.00044 -0.00044 2.00142 A2 2.07352 0.00017 0.00000 0.00191 0.00191 2.07543 A3 2.08818 -0.00004 0.00000 -0.00017 -0.00017 2.08801 A4 1.54609 0.00017 0.00000 0.00136 0.00136 1.54745 A5 2.05050 -0.00004 0.00000 -0.00058 -0.00058 2.04992 A6 2.12312 0.00006 0.00000 0.00122 0.00121 2.12433 A7 2.04976 -0.00002 0.00000 -0.00005 -0.00005 2.04971 A8 2.07450 -0.00016 0.00000 -0.00045 -0.00045 2.07406 A9 2.08830 0.00006 0.00000 0.00012 0.00012 2.08841 A10 2.00169 0.00007 0.00000 0.00075 0.00075 2.00244 A11 1.54672 -0.00022 0.00000 -0.00019 -0.00019 1.54652 A12 2.00339 -0.00026 0.00000 -0.00134 -0.00134 2.00205 A13 2.07172 0.00039 0.00000 0.00297 0.00296 2.07468 A14 2.08863 -0.00005 0.00000 0.00013 0.00013 2.08876 A15 1.54566 -0.00004 0.00000 0.00211 0.00211 1.54777 A16 2.05020 0.00002 0.00000 -0.00009 -0.00008 2.05011 A17 2.12427 -0.00005 0.00000 -0.00055 -0.00056 2.12371 A18 2.04924 0.00002 0.00000 0.00101 0.00101 2.05025 A19 2.07641 -0.00024 0.00000 -0.00239 -0.00239 2.07402 A20 2.08673 0.00004 0.00000 0.00162 0.00162 2.08835 A21 1.99981 0.00018 0.00000 0.00229 0.00229 2.00210 A22 1.54591 0.00006 0.00000 0.00100 0.00100 1.54692 D1 -1.79872 0.00005 0.00000 0.00162 0.00162 -1.79710 D2 1.84996 0.00001 0.00000 -0.00083 -0.00084 1.84913 D3 2.91276 0.00000 0.00000 0.00185 0.00185 2.91461 D4 -0.60291 0.00002 0.00000 0.00359 0.00359 -0.59931 D5 0.30362 -0.00004 0.00000 -0.00069 -0.00069 0.30293 D6 3.07114 -0.00001 0.00000 0.00105 0.00105 3.07219 D7 0.00436 0.00011 0.00000 -0.00137 -0.00137 0.00299 D8 0.59943 0.00000 0.00000 -0.00126 -0.00126 0.59817 D9 -3.07276 -0.00003 0.00000 -0.00017 -0.00017 -3.07294 D10 -2.91608 0.00002 0.00000 0.00037 0.00037 -2.91571 D11 -0.30509 -0.00001 0.00000 0.00146 0.00146 -0.30363 D12 -1.85617 0.00006 0.00000 0.00389 0.00389 -1.85228 D13 1.79068 0.00009 0.00000 0.00301 0.00301 1.79370 D14 0.00582 0.00014 0.00000 -0.00441 -0.00441 0.00141 D15 1.79288 0.00009 0.00000 -0.00002 -0.00001 1.79286 D16 -1.85529 0.00024 0.00000 0.00340 0.00340 -1.85188 D17 -2.91490 -0.00007 0.00000 -0.00186 -0.00186 -2.91676 D18 0.59989 -0.00004 0.00000 -0.00320 -0.00320 0.59669 D19 -0.30495 0.00004 0.00000 0.00136 0.00136 -0.30360 D20 -3.07335 0.00006 0.00000 0.00002 0.00002 -3.07333 D21 -0.60413 0.00000 0.00000 0.00471 0.00471 -0.59942 D22 3.07179 -0.00001 0.00000 0.00093 0.00093 3.07271 D23 2.91046 0.00002 0.00000 0.00360 0.00360 2.91406 D24 0.30320 0.00001 0.00000 -0.00019 -0.00019 0.30301 D25 1.84893 0.00027 0.00000 0.00212 0.00212 1.85105 D26 -1.80145 0.00024 0.00000 0.00562 0.00562 -1.79583 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.007857 0.001800 NO RMS Displacement 0.002149 0.001200 NO Predicted change in Energy=-3.814725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850555 0.965853 -1.062586 2 1 0 0.657559 2.019312 -0.978203 3 1 0 1.792479 0.717453 -1.514689 4 6 0 -0.217732 0.099160 -1.189480 5 1 0 -0.002928 -0.913243 -1.485229 6 6 0 -1.423553 0.335787 -0.558902 7 1 0 -1.757127 1.350240 -0.442732 8 1 0 -2.211116 -0.390971 -0.628315 9 6 0 1.344859 0.838738 1.017984 10 1 0 1.160205 1.888624 1.151451 11 1 0 2.382949 0.568459 0.966856 12 6 0 0.425400 -0.067915 1.508881 13 1 0 0.723670 -1.101031 1.556354 14 6 0 -0.928512 0.205537 1.519434 15 1 0 -1.251565 1.216355 1.686136 16 1 0 -1.620002 -0.546984 1.849384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074310 0.000000 3 H 1.073928 1.808506 0.000000 4 C 1.381483 2.120792 2.128144 0.000000 5 H 2.106670 3.048474 2.425597 1.076367 0.000000 6 C 2.412933 2.709446 3.376693 1.381168 2.106260 7 H 2.707763 2.562245 3.761544 2.119569 3.047519 8 H 3.376891 3.763135 4.247709 2.128078 2.425524 9 C 2.142257 2.418863 2.574783 2.803848 3.339467 10 H 2.418543 2.192067 2.979885 3.252822 4.019380 11 H 2.573866 2.977448 2.555175 3.410802 3.728347 12 C 2.803903 3.255150 3.409939 2.778972 3.140499 13 H 3.338706 4.020559 3.725660 3.141067 3.132800 14 C 3.226450 3.470387 4.107523 2.802630 3.337120 15 H 3.469456 3.374640 4.445265 3.253629 4.018934 16 H 4.107541 4.446168 4.955886 3.408600 3.724073 6 7 8 9 10 6 C 0.000000 7 H 1.074190 0.000000 8 H 1.073895 1.808967 0.000000 9 C 3.225466 3.466648 4.106999 0.000000 10 H 3.465893 3.367804 4.441838 1.074324 0.000000 11 H 4.107496 4.442786 4.956865 1.073916 1.808871 12 C 2.803092 3.253211 3.409280 1.381450 2.120316 13 H 3.339060 4.019880 3.726920 2.106756 3.048368 14 C 2.140446 2.418066 2.571715 2.412593 2.707569 15 H 2.417679 2.192167 2.976729 2.707478 2.560169 16 H 2.572493 2.978600 2.552009 3.376662 3.761495 11 12 13 14 15 11 H 0.000000 12 C 2.128558 0.000000 13 H 2.426502 1.076359 0.000000 14 C 3.376807 1.381291 2.106701 0.000000 15 H 3.761226 2.119665 3.047733 1.074200 0.000000 16 H 4.248138 2.128172 2.426032 1.073924 1.808800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073016 1.205208 0.177366 2 1 0 -1.099134 1.281608 1.248638 3 1 0 -1.280628 2.121628 -0.342625 4 6 0 -1.389406 -0.002533 -0.414034 5 1 0 -1.566067 -0.003918 -1.475804 6 6 0 -1.068381 -1.207720 0.179340 7 1 0 -1.093577 -1.280630 1.250756 8 1 0 -1.272874 -2.126072 -0.338408 9 6 0 1.069239 1.207692 0.179249 10 1 0 1.092932 1.280870 1.250816 11 1 0 1.274540 2.126127 -0.338075 12 6 0 1.389562 0.002043 -0.414222 13 1 0 1.566725 0.002947 -1.475900 14 6 0 1.072062 -1.204900 0.177763 15 1 0 1.098589 -1.279292 1.249056 16 1 0 1.279130 -2.122008 -0.341225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347219 3.7570889 2.3796497 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 228.8155406186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602801518 A.U. after 13 cycles Convg = 0.9722D-08 -V/T = 2.0017 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 -0.000145276 -0.000127277 -0.000017914 2 1 -0.000073674 -0.000084670 -0.000009617 3 1 0.000021767 -0.000026234 0.000049147 4 6 0.000364058 0.000131879 -0.000249164 5 1 0.000034866 0.000011788 -0.000022189 6 6 -0.000089441 0.000029939 0.000346483 7 1 -0.000103092 0.000010373 -0.000037200 8 1 -0.000030108 0.000028977 -0.000035196 9 6 -0.000172782 -0.000122404 -0.000026149 10 1 0.000033562 -0.000087389 0.000072012 11 1 -0.000015977 -0.000017715 -0.000012428 12 6 0.000408591 0.000178031 0.000070585 13 1 0.000013020 0.000008763 0.000006964 14 6 -0.000190738 0.000046910 -0.000201896 15 1 -0.000054062 0.000003263 0.000056213 16 1 -0.000000715 0.000015765 0.000010347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408591 RMS 0.000125972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000317442 RMS 0.000079669 Search for a saddle point. Step number 21 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.11605 0.00723 0.01291 0.01780 0.02292 Eigenvalues --- 0.02319 0.02416 0.03071 0.03111 0.03408 Eigenvalues --- 0.03829 0.04512 0.04955 0.06208 0.07906 Eigenvalues --- 0.09595 0.11069 0.11330 0.11527 0.11978 Eigenvalues --- 0.13146 0.13875 0.15959 0.17911 0.18639 Eigenvalues --- 0.20924 0.24800 0.36032 0.38845 0.38989 Eigenvalues --- 0.39207 0.39992 0.40323 0.40405 0.40547 Eigenvalues --- 0.41291 0.42201 0.42672 0.47885 0.48847 Eigenvalues --- 0.54669 0.953461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D2 D25 D12 D18 1 0.28359 -0.27352 0.26195 -0.24223 -0.23951 D4 D17 D3 D10 A15 1 0.22675 -0.22563 0.21997 0.19774 0.19646 RFO step: Lambda0=4.701182053D-07 Lambda=-2.43328122D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176700 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03015 -0.00006 0.00000 -0.00019 -0.00019 2.02997 R2 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R3 2.61063 -0.00027 0.00000 -0.00010 -0.00010 2.61053 R4 4.14241 0.00002 0.00000 0.00024 0.00024 4.14264 R5 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R6 2.61003 0.00032 0.00000 0.00053 0.00053 2.61056 R7 2.02992 0.00004 0.00000 0.00008 0.00008 2.03000 R8 2.02937 0.00000 0.00000 0.00007 0.00007 2.02944 R9 4.14260 -0.00004 0.00000 -0.00042 -0.00042 4.14217 R10 2.03018 -0.00009 0.00000 -0.00019 -0.00019 2.02998 R11 2.02941 -0.00001 0.00000 0.00002 0.00002 2.02943 R12 2.61056 -0.00028 0.00000 -0.00001 -0.00001 2.61055 R13 2.03402 0.00000 0.00000 0.00002 0.00002 2.03404 R14 2.61026 0.00025 0.00000 0.00028 0.00028 2.61054 R15 2.02994 0.00002 0.00000 0.00008 0.00008 2.03002 R16 2.02942 -0.00001 0.00000 0.00002 0.00002 2.02944 A1 2.00142 0.00005 0.00000 0.00035 0.00035 2.00177 A2 2.07543 -0.00007 0.00000 -0.00119 -0.00119 2.07423 A3 2.08801 0.00002 0.00000 0.00020 0.00020 2.08821 A4 1.54745 0.00003 0.00000 -0.00085 -0.00085 1.54660 A5 2.04992 -0.00003 0.00000 0.00002 0.00002 2.04994 A6 2.12433 -0.00003 0.00000 -0.00060 -0.00060 2.12373 A7 2.04971 0.00005 0.00000 0.00022 0.00022 2.04993 A8 2.07406 0.00004 0.00000 0.00030 0.00030 2.07435 A9 2.08841 -0.00001 0.00000 -0.00028 -0.00028 2.08813 A10 2.00244 -0.00007 0.00000 -0.00074 -0.00074 2.00170 A11 1.54652 0.00000 0.00000 0.00016 0.00017 1.54669 A12 2.00205 0.00004 0.00000 -0.00027 -0.00027 2.00178 A13 2.07468 -0.00007 0.00000 -0.00047 -0.00047 2.07421 A14 2.08876 0.00001 0.00000 -0.00064 -0.00064 2.08812 A15 1.54777 -0.00002 0.00000 -0.00138 -0.00138 1.54639 A16 2.05011 -0.00002 0.00000 -0.00020 -0.00020 2.04992 A17 2.12371 0.00000 0.00000 0.00001 0.00000 2.12372 A18 2.05025 0.00001 0.00000 -0.00031 -0.00031 2.04994 A19 2.07402 0.00005 0.00000 0.00031 0.00031 2.07433 A20 2.08835 -0.00002 0.00000 -0.00014 -0.00014 2.08821 A21 2.00210 -0.00005 0.00000 -0.00038 -0.00038 2.00172 A22 1.54692 -0.00002 0.00000 -0.00029 -0.00029 1.54663 D1 -1.79710 0.00005 0.00000 0.00206 0.00206 -1.79503 D2 1.84913 0.00005 0.00000 0.00325 0.00325 1.85238 D3 2.91461 0.00001 0.00000 -0.00038 -0.00038 2.91423 D4 -0.59931 -0.00002 0.00000 -0.00140 -0.00140 -0.60071 D5 0.30293 -0.00001 0.00000 0.00086 0.00086 0.30379 D6 3.07219 -0.00003 0.00000 -0.00016 -0.00016 3.07203 D7 0.00299 -0.00004 0.00000 -0.00320 -0.00320 -0.00021 D8 0.59817 0.00010 0.00000 0.00266 0.00267 0.60084 D9 -3.07294 0.00001 0.00000 0.00095 0.00096 -3.07198 D10 -2.91571 0.00006 0.00000 0.00160 0.00161 -2.91411 D11 -0.30363 -0.00004 0.00000 -0.00011 -0.00011 -0.30374 D12 -1.85228 -0.00003 0.00000 0.00027 0.00027 -1.85201 D13 1.79370 0.00004 0.00000 0.00178 0.00178 1.79548 D14 0.00141 0.00000 0.00000 -0.00164 -0.00164 -0.00023 D15 1.79286 0.00001 0.00000 0.00258 0.00258 1.79544 D16 -1.85188 -0.00002 0.00000 -0.00031 -0.00031 -1.85219 D17 -2.91676 0.00002 0.00000 0.00280 0.00280 -2.91397 D18 0.59669 0.00006 0.00000 0.00438 0.00438 0.60107 D19 -0.30360 -0.00001 0.00000 -0.00013 -0.00013 -0.30372 D20 -3.07333 0.00003 0.00000 0.00146 0.00146 -3.07187 D21 -0.59942 -0.00008 0.00000 -0.00121 -0.00121 -0.60063 D22 3.07271 -0.00003 0.00000 -0.00068 -0.00068 3.07204 D23 2.91406 -0.00003 0.00000 0.00035 0.00035 2.91441 D24 0.30301 0.00002 0.00000 0.00088 0.00088 0.30389 D25 1.85105 0.00003 0.00000 0.00127 0.00127 1.85231 D26 -1.79583 -0.00001 0.00000 0.00082 0.00082 -1.79501 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.004758 0.001800 NO RMS Displacement 0.001767 0.001200 NO Predicted change in Energy=-9.817264D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850244 0.966331 -1.061281 2 1 0 0.655382 2.019319 -0.976570 3 1 0 1.792585 0.719398 -1.513334 4 6 0 -0.217422 0.099214 -1.189938 5 1 0 -0.001828 -0.912815 -1.486398 6 6 0 -1.423510 0.334766 -0.558850 7 1 0 -1.758693 1.348794 -0.443210 8 1 0 -2.210512 -0.392606 -0.628771 9 6 0 1.345286 0.837945 1.016693 10 1 0 1.162723 1.887850 1.152051 11 1 0 2.382927 0.565986 0.965085 12 6 0 0.425408 -0.067382 1.509235 13 1 0 0.722863 -1.100724 1.557128 14 6 0 -0.928526 0.206734 1.519268 15 1 0 -1.251485 1.217748 1.685213 16 1 0 -1.620302 -0.545184 1.850023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074212 0.000000 3 H 1.073933 1.808629 0.000000 4 C 1.381432 2.119933 2.128225 0.000000 5 H 2.106642 3.047829 2.425853 1.076370 0.000000 6 C 2.412730 2.708136 3.376721 1.381450 2.106653 7 H 2.708292 2.561608 3.762031 2.120040 3.047900 8 H 3.376685 3.761874 4.247798 2.128192 2.425784 9 C 2.139983 2.417583 2.571997 2.803034 3.338464 10 H 2.417785 2.192192 2.977631 3.254064 4.020114 11 H 2.572071 2.977685 2.552371 3.409371 3.726081 12 C 2.802963 3.253680 3.409416 2.779661 3.141831 13 H 3.338414 4.019806 3.726243 3.141712 3.134252 14 C 3.224941 3.467483 4.106573 2.803038 3.338591 15 H 3.467522 3.371015 4.443581 3.253751 4.019958 16 H 4.106577 4.443540 4.955718 3.409499 3.726435 6 7 8 9 10 6 C 0.000000 7 H 1.074231 0.000000 8 H 1.073933 1.808604 0.000000 9 C 3.225175 3.467992 4.106764 0.000000 10 H 3.468120 3.371959 4.444156 1.074222 0.000000 11 H 4.106678 4.443996 4.955699 1.073929 1.808640 12 C 2.803069 3.253904 3.409533 1.381444 2.119939 13 H 3.338400 4.019902 3.726161 2.106636 3.047808 14 C 2.140088 2.417602 2.572308 2.412722 2.708195 15 H 2.417658 2.191944 2.977834 2.708207 2.561580 16 H 2.572103 2.977452 2.552655 3.376714 3.761921 11 12 13 14 15 11 H 0.000000 12 C 2.128176 0.000000 13 H 2.425747 1.076368 0.000000 14 C 3.376670 1.381440 2.106647 0.000000 15 H 3.761957 2.120023 3.047912 1.074240 0.000000 16 H 4.247783 2.128230 2.425868 1.073934 1.808624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069384 -1.206817 0.178465 2 1 0 1.095245 -1.281093 1.249794 3 1 0 1.275189 -2.124529 -0.339978 4 6 0 1.389844 -0.000681 -0.413898 5 1 0 1.567225 -0.000865 -1.475552 6 6 0 1.070638 1.205913 0.178254 7 1 0 1.096653 1.280515 1.249576 8 1 0 1.277392 2.123269 -0.340438 9 6 0 -1.070599 -1.205904 0.178264 10 1 0 -1.096947 -1.280389 1.249577 11 1 0 -1.277181 -2.123272 -0.340468 12 6 0 -1.389817 0.000651 -0.413946 13 1 0 -1.567027 0.000793 -1.475626 14 6 0 -1.069450 1.206818 0.178425 15 1 0 -1.095291 1.281191 1.249775 16 1 0 -1.275263 2.124510 -0.340049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350970 3.7585909 2.3801762 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 228.8323074609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.602802469 A.U. after 13 cycles Convg = 0.9171D-08 -V/T = 2.0017 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 0.000013021 -0.000006626 0.000028079 2 1 0.000010759 0.000030235 -0.000013160 3 1 -0.000006399 0.000002351 -0.000006451 4 6 -0.000022210 -0.000016423 0.000005025 5 1 -0.000001956 0.000001023 -0.000000988 6 6 0.000026580 -0.000006144 -0.000012164 7 1 -0.000010352 0.000007527 -0.000007285 8 1 0.000000832 -0.000001016 0.000005150 9 6 -0.000011512 -0.000015617 -0.000010925 10 1 0.000015180 0.000023984 -0.000008048 11 1 0.000003495 0.000006487 0.000004874 12 6 -0.000023539 -0.000015064 -0.000004792 13 1 -0.000003280 -0.000001407 0.000004081 14 6 0.000010109 -0.000010349 -0.000001571 15 1 -0.000005632 0.000000222 0.000015059 16 1 0.000004904 0.000000816 0.000003117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030235 RMS 0.000012082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026522 RMS 0.000010664 Search for a saddle point. Step number 22 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.11841 0.00861 0.01434 0.01714 0.02301 Eigenvalues --- 0.02367 0.02415 0.03070 0.03149 0.03397 Eigenvalues --- 0.03790 0.04527 0.04920 0.06235 0.07935 Eigenvalues --- 0.09737 0.11066 0.11328 0.11546 0.12000 Eigenvalues --- 0.13211 0.13880 0.16008 0.18037 0.18650 Eigenvalues --- 0.20923 0.25188 0.36088 0.38890 0.38991 Eigenvalues --- 0.39206 0.40015 0.40324 0.40423 0.40547 Eigenvalues --- 0.41384 0.42251 0.43191 0.47888 0.48883 Eigenvalues --- 0.54679 0.954061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D16 D2 D25 D12 D18 1 0.27752 -0.27453 0.26230 -0.25284 -0.24129 D17 D4 D3 D23 D10 1 -0.23151 0.21087 0.20867 -0.20013 0.19596 RFO step: Lambda0=3.075375170D-09 Lambda=-5.76845573D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021913 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00002 0.00000 0.00008 0.00008 2.03005 R2 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R3 2.61053 0.00002 0.00000 0.00004 0.00004 2.61057 R4 4.14264 -0.00001 0.00000 0.00031 0.00031 4.14295 R5 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R6 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61056 R7 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R9 4.14217 0.00001 0.00000 0.00043 0.00043 4.14260 R10 2.02998 0.00003 0.00000 0.00006 0.00006 2.03005 R11 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R12 2.61055 0.00003 0.00000 0.00002 0.00002 2.61057 R13 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R14 2.61054 -0.00002 0.00000 0.00000 0.00000 2.61054 R15 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 2.00177 -0.00001 0.00000 -0.00020 -0.00020 2.00158 A2 2.07423 0.00002 0.00000 0.00021 0.00021 2.07444 A3 2.08821 -0.00001 0.00000 -0.00013 -0.00013 2.08809 A4 1.54660 -0.00003 0.00000 -0.00025 -0.00025 1.54635 A5 2.04994 0.00000 0.00000 -0.00005 -0.00005 2.04989 A6 2.12373 0.00001 0.00000 0.00007 0.00007 2.12380 A7 2.04993 -0.00001 0.00000 -0.00005 -0.00005 2.04989 A8 2.07435 0.00001 0.00000 0.00008 0.00008 2.07444 A9 2.08813 0.00000 0.00000 -0.00004 -0.00004 2.08809 A10 2.00170 0.00000 0.00000 -0.00008 -0.00008 2.00162 A11 1.54669 -0.00001 0.00000 -0.00025 -0.00025 1.54643 A12 2.00178 -0.00002 0.00000 -0.00019 -0.00019 2.00159 A13 2.07421 0.00003 0.00000 0.00026 0.00026 2.07447 A14 2.08812 -0.00001 0.00000 -0.00006 -0.00006 2.08806 A15 1.54639 0.00000 0.00000 0.00009 0.00009 1.54648 A16 2.04992 0.00000 0.00000 -0.00004 -0.00004 2.04988 A17 2.12372 0.00001 0.00000 0.00013 0.00013 2.12385 A18 2.04994 -0.00001 0.00000 -0.00008 -0.00008 2.04986 A19 2.07433 0.00001 0.00000 0.00010 0.00010 2.07443 A20 2.08821 -0.00001 0.00000 -0.00014 -0.00014 2.08807 A21 2.00172 0.00000 0.00000 -0.00012 -0.00012 2.00160 A22 1.54663 -0.00001 0.00000 -0.00017 -0.00017 1.54646 D1 -1.79503 -0.00001 0.00000 -0.00023 -0.00023 -1.79526 D2 1.85238 0.00000 0.00000 0.00003 0.00003 1.85241 D3 2.91423 -0.00001 0.00000 -0.00019 -0.00019 2.91405 D4 -0.60071 -0.00001 0.00000 -0.00029 -0.00029 -0.60100 D5 0.30379 0.00000 0.00000 0.00010 0.00010 0.30389 D6 3.07203 0.00000 0.00000 0.00000 0.00000 3.07202 D7 -0.00021 -0.00001 0.00000 0.00003 0.00003 -0.00018 D8 0.60084 0.00000 0.00000 0.00021 0.00021 0.60105 D9 -3.07198 0.00000 0.00000 0.00011 0.00011 -3.07187 D10 -2.91411 0.00000 0.00000 0.00011 0.00011 -2.91400 D11 -0.30374 0.00000 0.00000 0.00000 0.00000 -0.30374 D12 -1.85201 0.00000 0.00000 -0.00026 -0.00026 -1.85227 D13 1.79548 -0.00001 0.00000 -0.00016 -0.00016 1.79531 D14 -0.00023 -0.00001 0.00000 0.00011 0.00011 -0.00011 D15 1.79544 0.00000 0.00000 0.00002 0.00002 1.79547 D16 -1.85219 0.00000 0.00000 0.00001 0.00001 -1.85219 D17 -2.91397 0.00000 0.00000 0.00005 0.00005 -2.91392 D18 0.60107 0.00000 0.00000 0.00003 0.00003 0.60110 D19 -0.30372 0.00000 0.00000 0.00000 0.00000 -0.30372 D20 -3.07187 0.00000 0.00000 -0.00002 -0.00002 -3.07189 D21 -0.60063 0.00000 0.00000 -0.00034 -0.00034 -0.60096 D22 3.07204 0.00000 0.00000 0.00002 0.00002 3.07206 D23 2.91441 0.00000 0.00000 -0.00037 -0.00037 2.91405 D24 0.30389 0.00000 0.00000 -0.00001 -0.00001 0.30389 D25 1.85231 -0.00001 0.00000 0.00006 0.00006 1.85238 D26 -1.79501 -0.00001 0.00000 -0.00029 -0.00029 -1.79531 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-2.730595D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0 ! ! R4 R(2,10) 2.1922 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0764 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3815 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R9 R(7,15) 2.1919 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3814 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3814 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.693 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8448 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.6458 -DE/DX = 0.0 ! ! A4 A(1,2,10) 88.6136 -DE/DX = 0.0 ! ! A5 A(1,4,5) 117.453 -DE/DX = 0.0 ! ! A6 A(1,4,6) 121.6808 -DE/DX = 0.0 ! ! A7 A(5,4,6) 117.4525 -DE/DX = 0.0 ! ! A8 A(4,6,7) 118.8518 -DE/DX = 0.0 ! ! A9 A(4,6,8) 119.6413 -DE/DX = 0.0 ! ! A10 A(7,6,8) 114.689 -DE/DX = 0.0 ! ! A11 A(6,7,15) 88.6187 -DE/DX = 0.0 ! ! A12 A(10,9,11) 114.6937 -DE/DX = 0.0 ! ! A13 A(10,9,12) 118.8436 -DE/DX = 0.0 ! ! A14 A(11,9,12) 119.6405 -DE/DX = 0.0 ! ! A15 A(2,10,9) 88.6015 -DE/DX = 0.0 ! ! A16 A(9,12,13) 117.4516 -DE/DX = 0.0 ! ! A17 A(9,12,14) 121.6799 -DE/DX = 0.0 ! ! A18 A(13,12,14) 117.453 -DE/DX = 0.0 ! ! A19 A(12,14,15) 118.8504 -DE/DX = 0.0 ! ! A20 A(12,14,16) 119.6456 -DE/DX = 0.0 ! ! A21 A(15,14,16) 114.6901 -DE/DX = 0.0 ! ! A22 A(7,15,14) 88.6152 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) -102.8479 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 106.1333 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 166.9733 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -34.4182 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 17.4057 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 176.0142 -DE/DX = 0.0 ! ! D7 D(1,2,10,9) -0.0121 -DE/DX = 0.0 ! ! D8 D(1,4,6,7) 34.4253 -DE/DX = 0.0 ! ! D9 D(1,4,6,8) -176.0115 -DE/DX = 0.0 ! ! D10 D(5,4,6,7) -166.9661 -DE/DX = 0.0 ! ! D11 D(5,4,6,8) -17.4029 -DE/DX = 0.0 ! ! D12 D(4,6,7,15) -106.1126 -DE/DX = 0.0 ! ! D13 D(8,6,7,15) 102.8732 -DE/DX = 0.0 ! ! D14 D(6,7,15,14) -0.0131 -DE/DX = 0.0 ! ! D15 D(11,9,10,2) 102.8713 -DE/DX = 0.0 ! ! D16 D(12,9,10,2) -106.1228 -DE/DX = 0.0 ! ! D17 D(10,9,12,13) -166.9579 -DE/DX = 0.0 ! ! D18 D(10,9,12,14) 34.4389 -DE/DX = 0.0 ! ! D19 D(11,9,12,13) -17.402 -DE/DX = 0.0 ! ! D20 D(11,9,12,14) -176.0053 -DE/DX = 0.0 ! ! D21 D(9,12,14,15) -34.4134 -DE/DX = 0.0 ! ! D22 D(9,12,14,16) 176.0147 -DE/DX = 0.0 ! ! D23 D(13,12,14,15) 166.9837 -DE/DX = 0.0 ! ! D24 D(13,12,14,16) 17.4118 -DE/DX = 0.0 ! ! D25 D(12,14,15,7) 106.1297 -DE/DX = 0.0 ! ! D26 D(16,14,15,7) -102.8468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850244 0.966331 -1.061281 2 1 0 0.655382 2.019319 -0.976570 3 1 0 1.792585 0.719398 -1.513334 4 6 0 -0.217422 0.099214 -1.189938 5 1 0 -0.001828 -0.912815 -1.486398 6 6 0 -1.423510 0.334766 -0.558850 7 1 0 -1.758693 1.348794 -0.443210 8 1 0 -2.210512 -0.392606 -0.628771 9 6 0 1.345286 0.837945 1.016693 10 1 0 1.162723 1.887850 1.152051 11 1 0 2.382927 0.565986 0.965085 12 6 0 0.425408 -0.067382 1.509235 13 1 0 0.722863 -1.100724 1.557128 14 6 0 -0.928526 0.206734 1.519268 15 1 0 -1.251485 1.217748 1.685213 16 1 0 -1.620302 -0.545184 1.850023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074212 0.000000 3 H 1.073933 1.808629 0.000000 4 C 1.381432 2.119933 2.128225 0.000000 5 H 2.106642 3.047829 2.425853 1.076370 0.000000 6 C 2.412730 2.708136 3.376721 1.381450 2.106653 7 H 2.708292 2.561608 3.762031 2.120040 3.047900 8 H 3.376685 3.761874 4.247798 2.128192 2.425784 9 C 2.139983 2.417583 2.571997 2.803034 3.338464 10 H 2.417785 2.192192 2.977631 3.254064 4.020114 11 H 2.572071 2.977685 2.552371 3.409371 3.726081 12 C 2.802963 3.253680 3.409416 2.779661 3.141831 13 H 3.338414 4.019806 3.726243 3.141712 3.134252 14 C 3.224941 3.467483 4.106573 2.803038 3.338591 15 H 3.467522 3.371015 4.443581 3.253751 4.019958 16 H 4.106577 4.443540 4.955718 3.409499 3.726435 6 7 8 9 10 6 C 0.000000 7 H 1.074231 0.000000 8 H 1.073933 1.808604 0.000000 9 C 3.225175 3.467992 4.106764 0.000000 10 H 3.468120 3.371959 4.444156 1.074222 0.000000 11 H 4.106678 4.443996 4.955699 1.073929 1.808640 12 C 2.803069 3.253904 3.409533 1.381444 2.119939 13 H 3.338400 4.019902 3.726161 2.106636 3.047808 14 C 2.140088 2.417602 2.572308 2.412722 2.708195 15 H 2.417658 2.191944 2.977834 2.708207 2.561580 16 H 2.572103 2.977452 2.552655 3.376714 3.761921 11 12 13 14 15 11 H 0.000000 12 C 2.128176 0.000000 13 H 2.425747 1.076368 0.000000 14 C 3.376670 1.381440 2.106647 0.000000 15 H 3.761957 2.120023 3.047912 1.074240 0.000000 16 H 4.247783 2.128230 2.425868 1.073934 1.808624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069384 -1.206817 0.178465 2 1 0 1.095245 -1.281093 1.249794 3 1 0 1.275189 -2.124529 -0.339978 4 6 0 1.389844 -0.000681 -0.413898 5 1 0 1.567225 -0.000865 -1.475552 6 6 0 1.070638 1.205913 0.178254 7 1 0 1.096653 1.280515 1.249576 8 1 0 1.277392 2.123269 -0.340438 9 6 0 -1.070599 -1.205904 0.178264 10 1 0 -1.096947 -1.280389 1.249577 11 1 0 -1.277181 -2.123272 -0.340468 12 6 0 -1.389817 0.000651 -0.413946 13 1 0 -1.567027 0.000793 -1.475626 14 6 0 -1.069450 1.206818 0.178425 15 1 0 -1.095291 1.281191 1.249775 16 1 0 -1.275263 2.124510 -0.340049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350970 3.7585909 2.3801762 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03910 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52287 -0.50445 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31346 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35700 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43027 0.48106 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84105 0.87175 0.96815 Alpha virt. eigenvalues -- 0.96900 0.98632 1.00490 1.01013 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09472 1.12984 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25689 1.25783 1.31744 1.32587 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37296 1.37366 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46682 1.47398 1.61231 1.78593 Alpha virt. eigenvalues -- 1.84856 1.86656 1.97389 2.11063 2.63463 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342131 0.395198 0.392463 0.439199 -0.043464 -0.105814 2 H 0.395198 0.477429 -0.023476 -0.054327 0.002374 0.000910 3 H 0.392463 -0.023476 0.468308 -0.044218 -0.002368 0.003246 4 C 0.439199 -0.054327 -0.044218 5.281970 0.407751 0.439253 5 H -0.043464 0.002374 -0.002368 0.407751 0.469740 -0.043462 6 C -0.105814 0.000910 0.003246 0.439253 -0.043462 5.342100 7 H 0.000910 0.001746 -0.000029 -0.054311 0.002374 0.395192 8 H 0.003247 -0.000029 -0.000059 -0.044225 -0.002369 0.392462 9 C 0.081194 -0.016287 -0.009496 -0.032985 0.000474 -0.020008 10 H -0.016280 -0.001575 0.000226 -0.000074 -0.000006 0.000332 11 H -0.009493 0.000226 -0.000081 0.000417 -0.000007 0.000120 12 C -0.032994 -0.000075 0.000417 -0.086005 -0.000293 -0.032978 13 H 0.000475 -0.000006 -0.000007 -0.000293 0.000041 0.000473 14 C -0.020015 0.000333 0.000120 -0.032984 0.000474 0.081146 15 H 0.000333 -0.000069 -0.000004 -0.000075 -0.000006 -0.016286 16 H 0.000120 -0.000004 -0.000001 0.000416 -0.000007 -0.009491 7 8 9 10 11 12 1 C 0.000910 0.003247 0.081194 -0.016280 -0.009493 -0.032994 2 H 0.001746 -0.000029 -0.016287 -0.001575 0.000226 -0.000075 3 H -0.000029 -0.000059 -0.009496 0.000226 -0.000081 0.000417 4 C -0.054311 -0.044225 -0.032985 -0.000074 0.000417 -0.086005 5 H 0.002374 -0.002369 0.000474 -0.000006 -0.000007 -0.000293 6 C 0.395192 0.392462 -0.020008 0.000332 0.000120 -0.032978 7 H 0.477431 -0.023483 0.000332 -0.000069 -0.000004 -0.000075 8 H -0.023483 0.468324 0.000120 -0.000004 -0.000001 0.000417 9 C 0.000332 0.000120 5.342161 0.395194 0.392464 0.439184 10 H -0.000069 -0.000004 0.395194 0.477428 -0.023476 -0.054326 11 H -0.000004 -0.000001 0.392464 -0.023476 0.468317 -0.044225 12 C -0.000075 0.000417 0.439184 -0.054326 -0.044225 5.281972 13 H -0.000006 -0.000007 -0.043467 0.002374 -0.002369 0.407751 14 C -0.016287 -0.009483 -0.105820 0.000909 0.003247 0.439261 15 H -0.001576 0.000226 0.000911 0.001746 -0.000029 -0.054317 16 H 0.000226 -0.000081 0.003246 -0.000029 -0.000059 -0.044217 13 14 15 16 1 C 0.000475 -0.020015 0.000333 0.000120 2 H -0.000006 0.000333 -0.000069 -0.000004 3 H -0.000007 0.000120 -0.000004 -0.000001 4 C -0.000293 -0.032984 -0.000075 0.000416 5 H 0.000041 0.000474 -0.000006 -0.000007 6 C 0.000473 0.081146 -0.016286 -0.009491 7 H -0.000006 -0.016287 -0.001576 0.000226 8 H -0.000007 -0.009483 0.000226 -0.000081 9 C -0.043467 -0.105820 0.000911 0.003246 10 H 0.002374 0.000909 0.001746 -0.000029 11 H -0.002369 0.003247 -0.000029 -0.000059 12 C 0.407751 0.439261 -0.054317 -0.044217 13 H 0.469744 -0.043463 0.002374 -0.002368 14 C -0.043463 5.342104 0.395194 0.392460 15 H 0.002374 0.395194 0.477444 -0.023480 16 H -0.002368 0.392460 -0.023480 0.468311 Mulliken atomic charges: 1 1 C -0.427210 2 H 0.217632 3 H 0.214957 4 C -0.219509 5 H 0.208755 6 C -0.427197 7 H 0.217629 8 H 0.214943 9 C -0.427218 10 H 0.217631 11 H 0.214953 12 C -0.219496 13 H 0.208754 14 C -0.427196 15 H 0.217615 16 H 0.214956 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 4 C -0.010754 6 C 0.005375 9 C 0.005366 12 C -0.010743 14 C 0.005376 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8233 YY= -35.7150 ZZ= -36.1433 XY= 0.0048 XZ= -0.0006 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9295 YY= 3.1789 ZZ= 2.7506 XY= 0.0048 XZ= -0.0006 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0004 ZZZ= 1.4129 XYY= 0.0003 XXY= 0.0001 XXZ= -2.2497 XZZ= -0.0004 YZZ= 0.0001 YYZ= -1.4224 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1949 YYYY= -307.7533 ZZZZ= -89.1402 XXXY= 0.0333 XXXZ= -0.0040 YYYX= 0.0106 YYYZ= 0.0021 ZZZX= -0.0012 ZZZY= 0.0010 XXYY= -116.4725 XXZZ= -76.0011 YYZZ= -68.2322 XXYZ= -0.0009 YYXZ= -0.0005 ZZXY= 0.0033 N-N= 2.288323074609D+02 E-N=-9.960102960519D+02 KE= 2.312137417750D+02 1|1|UNPC-CH-LAPTOP-11|FTS|RHF|3-21G|C6H10|GGR07|12-Dec-2009|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Boat_TS_Opt&freq|| 0,1|C,0.850244156,0.966330673,-1.0612811901|H,0.6553821742,2.019319027 9,-0.9765696121|H,1.7925847478,0.7193982885,-1.5133338915|C,-0.2174218 907,0.0992141546,-1.1899376169|H,-0.0018275912,-0.9128152859,-1.486398 1082|C,-1.4235100036,0.3347662062,-0.5588503202|H,-1.7586931727,1.3487 940773,-0.4432096722|H,-2.2105120657,-0.3926059513,-0.6287712011|C,1.3 452858391,0.8379446905,1.0166932807|H,1.162722518,1.8878500017,1.15205 14705|H,2.3829266616,0.5659864354,0.965084898|C,0.4254080585,-0.067381 5345,1.5092347949|H,0.7228631796,-1.1007235548,1.5571280085|C,-0.92852 58251,0.2067336206,1.5192679498|H,-1.2514846311,1.2177482224,1.6852130 892|H,-1.6203023647,-0.5451841516,1.8500233106||Version=IA32W-G09RevA. 02|State=1-A|HF=-231.6028025|RMSD=9.171e-009|RMSF=1.208e-005|Dipole=-0 .0150512,0.0600198,0.0072974|Quadrupole=1.9829565,2.0433598,-4.0263163 ,0.1677439,-1.5115473,0.3587057|PG=C01 [X(C6H10)]||@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 3 minutes 27.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 21:10:29 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ---------------- Boat_TS_Opt&freq ---------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\ggr07\My Documents\Module 3 (Physical)\GJF Input Files\Boat_TS_Opt&freq.chk Charge = 0 Multiplicity = 1 C,0,0.850244156,0.966330673,-1.0612811901 H,0,0.6553821742,2.0193190279,-0.9765696121 H,0,1.7925847478,0.7193982885,-1.5133338915 C,0,-0.2174218907,0.0992141546,-1.1899376169 H,0,-0.0018275912,-0.9128152859,-1.4863981082 C,0,-1.4235100036,0.3347662062,-0.5588503202 H,0,-1.7586931727,1.3487940773,-0.4432096722 H,0,-2.2105120657,-0.3926059513,-0.6287712011 C,0,1.3452858391,0.8379446905,1.0166932807 H,0,1.162722518,1.8878500017,1.1520514705 H,0,2.3829266616,0.5659864354,0.965084898 C,0,0.4254080585,-0.0673815345,1.5092347949 H,0,0.7228631796,-1.1007235548,1.5571280085 C,0,-0.9285258251,0.2067336206,1.5192679498 H,0,-1.2514846311,1.2177482224,1.6852130892 H,0,-1.6203023647,-0.5451841516,1.8500233106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(2,10) 2.1922 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3815 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(7,15) 2.1919 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3814 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.693 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8448 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.6458 calculate D2E/DX2 analytically ! ! A4 A(1,2,10) 88.6136 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 117.453 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 121.6808 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 117.4525 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 118.8518 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 119.6413 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 114.689 calculate D2E/DX2 analytically ! ! A11 A(6,7,15) 88.6187 calculate D2E/DX2 analytically ! ! A12 A(10,9,11) 114.6937 calculate D2E/DX2 analytically ! ! A13 A(10,9,12) 118.8436 calculate D2E/DX2 analytically ! ! A14 A(11,9,12) 119.6405 calculate D2E/DX2 analytically ! ! A15 A(2,10,9) 88.6015 calculate D2E/DX2 analytically ! ! A16 A(9,12,13) 117.4516 calculate D2E/DX2 analytically ! ! A17 A(9,12,14) 121.6799 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 117.453 calculate D2E/DX2 analytically ! ! A19 A(12,14,15) 118.8504 calculate D2E/DX2 analytically ! ! A20 A(12,14,16) 119.6456 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 114.6901 calculate D2E/DX2 analytically ! ! A22 A(7,15,14) 88.6152 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,10) -102.8479 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 106.1333 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 166.9733 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -34.4182 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 17.4057 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 176.0142 calculate D2E/DX2 analytically ! ! D7 D(1,2,10,9) -0.0121 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,7) 34.4253 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,8) -176.0115 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,7) -166.9661 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,8) -17.4029 calculate D2E/DX2 analytically ! ! D12 D(4,6,7,15) -106.1126 calculate D2E/DX2 analytically ! ! D13 D(8,6,7,15) 102.8732 calculate D2E/DX2 analytically ! ! D14 D(6,7,15,14) -0.0131 calculate D2E/DX2 analytically ! ! D15 D(11,9,10,2) 102.8713 calculate D2E/DX2 analytically ! ! D16 D(12,9,10,2) -106.1228 calculate D2E/DX2 analytically ! ! D17 D(10,9,12,13) -166.9579 calculate D2E/DX2 analytically ! ! D18 D(10,9,12,14) 34.4389 calculate D2E/DX2 analytically ! ! D19 D(11,9,12,13) -17.402 calculate D2E/DX2 analytically ! ! D20 D(11,9,12,14) -176.0053 calculate D2E/DX2 analytically ! ! D21 D(9,12,14,15) -34.4134 calculate D2E/DX2 analytically ! ! D22 D(9,12,14,16) 176.0147 calculate D2E/DX2 analytically ! ! D23 D(13,12,14,15) 166.9837 calculate D2E/DX2 analytically ! ! D24 D(13,12,14,16) 17.4118 calculate D2E/DX2 analytically ! ! D25 D(12,14,15,7) 106.1297 calculate D2E/DX2 analytically ! ! D26 D(16,14,15,7) -102.8468 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850244 0.966331 -1.061281 2 1 0 0.655382 2.019319 -0.976570 3 1 0 1.792585 0.719398 -1.513334 4 6 0 -0.217422 0.099214 -1.189938 5 1 0 -0.001828 -0.912815 -1.486398 6 6 0 -1.423510 0.334766 -0.558850 7 1 0 -1.758693 1.348794 -0.443210 8 1 0 -2.210512 -0.392606 -0.628771 9 6 0 1.345286 0.837945 1.016693 10 1 0 1.162723 1.887850 1.152051 11 1 0 2.382927 0.565986 0.965085 12 6 0 0.425408 -0.067382 1.509235 13 1 0 0.722863 -1.100724 1.557128 14 6 0 -0.928526 0.206734 1.519268 15 1 0 -1.251485 1.217748 1.685213 16 1 0 -1.620302 -0.545184 1.850023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074212 0.000000 3 H 1.073933 1.808629 0.000000 4 C 1.381432 2.119933 2.128225 0.000000 5 H 2.106642 3.047829 2.425853 1.076370 0.000000 6 C 2.412730 2.708136 3.376721 1.381450 2.106653 7 H 2.708292 2.561608 3.762031 2.120040 3.047900 8 H 3.376685 3.761874 4.247798 2.128192 2.425784 9 C 2.139983 2.417583 2.571997 2.803034 3.338464 10 H 2.417785 2.192192 2.977631 3.254064 4.020114 11 H 2.572071 2.977685 2.552371 3.409371 3.726081 12 C 2.802963 3.253680 3.409416 2.779661 3.141831 13 H 3.338414 4.019806 3.726243 3.141712 3.134252 14 C 3.224941 3.467483 4.106573 2.803038 3.338591 15 H 3.467522 3.371015 4.443581 3.253751 4.019958 16 H 4.106577 4.443540 4.955718 3.409499 3.726435 6 7 8 9 10 6 C 0.000000 7 H 1.074231 0.000000 8 H 1.073933 1.808604 0.000000 9 C 3.225175 3.467992 4.106764 0.000000 10 H 3.468120 3.371959 4.444156 1.074222 0.000000 11 H 4.106678 4.443996 4.955699 1.073929 1.808640 12 C 2.803069 3.253904 3.409533 1.381444 2.119939 13 H 3.338400 4.019902 3.726161 2.106636 3.047808 14 C 2.140088 2.417602 2.572308 2.412722 2.708195 15 H 2.417658 2.191944 2.977834 2.708207 2.561580 16 H 2.572103 2.977452 2.552655 3.376714 3.761921 11 12 13 14 15 11 H 0.000000 12 C 2.128176 0.000000 13 H 2.425747 1.076368 0.000000 14 C 3.376670 1.381440 2.106647 0.000000 15 H 3.761957 2.120023 3.047912 1.074240 0.000000 16 H 4.247783 2.128230 2.425868 1.073934 1.808624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069384 -1.206817 0.178465 2 1 0 1.095245 -1.281093 1.249794 3 1 0 1.275189 -2.124529 -0.339978 4 6 0 1.389844 -0.000681 -0.413898 5 1 0 1.567225 -0.000865 -1.475552 6 6 0 1.070638 1.205913 0.178254 7 1 0 1.096653 1.280515 1.249576 8 1 0 1.277392 2.123269 -0.340438 9 6 0 -1.070599 -1.205904 0.178264 10 1 0 -1.096947 -1.280389 1.249577 11 1 0 -1.277181 -2.123272 -0.340468 12 6 0 -1.389817 0.000651 -0.413946 13 1 0 -1.567027 0.000793 -1.475626 14 6 0 -1.069450 1.206818 0.178425 15 1 0 -1.095291 1.281191 1.249775 16 1 0 -1.275263 2.124510 -0.340049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350970 3.7585909 2.3801762 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 228.8323074609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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 checkpoint file: C:\Documents and Settings\ggr07\My Documents\Module 3 (Physical)\GJF Input Files\Boat_TS_Opt&freq.chk 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) = -231.602802469 A.U. after 1 cycles Convg = 0.2986D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.45D-13 3.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.73D-14 4.27D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-03 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 9.11D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.36D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 3.58D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.10D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03910 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66474 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54066 -0.52287 -0.50445 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31346 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17066 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35700 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42537 0.43027 0.48106 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84105 0.87175 0.96815 Alpha virt. eigenvalues -- 0.96900 0.98632 1.00490 1.01013 1.07038 Alpha virt. eigenvalues -- 1.08305 1.09472 1.12984 1.16179 1.18651 Alpha virt. eigenvalues -- 1.25689 1.25783 1.31744 1.32587 1.32652 Alpha virt. eigenvalues -- 1.36836 1.37296 1.37366 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46682 1.47398 1.61231 1.78593 Alpha virt. eigenvalues -- 1.84856 1.86656 1.97389 2.11063 2.63463 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342131 0.395198 0.392463 0.439198 -0.043464 -0.105814 2 H 0.395198 0.477429 -0.023476 -0.054327 0.002374 0.000910 3 H 0.392463 -0.023476 0.468308 -0.044218 -0.002368 0.003246 4 C 0.439198 -0.054327 -0.044218 5.281970 0.407751 0.439253 5 H -0.043464 0.002374 -0.002368 0.407751 0.469740 -0.043462 6 C -0.105814 0.000910 0.003246 0.439253 -0.043462 5.342100 7 H 0.000910 0.001746 -0.000029 -0.054311 0.002374 0.395192 8 H 0.003247 -0.000029 -0.000059 -0.044225 -0.002369 0.392462 9 C 0.081194 -0.016287 -0.009496 -0.032985 0.000474 -0.020008 10 H -0.016280 -0.001575 0.000226 -0.000074 -0.000006 0.000332 11 H -0.009493 0.000226 -0.000081 0.000417 -0.000007 0.000120 12 C -0.032994 -0.000075 0.000417 -0.086005 -0.000293 -0.032978 13 H 0.000475 -0.000006 -0.000007 -0.000293 0.000041 0.000473 14 C -0.020015 0.000333 0.000120 -0.032984 0.000474 0.081146 15 H 0.000333 -0.000069 -0.000004 -0.000075 -0.000006 -0.016286 16 H 0.000120 -0.000004 -0.000001 0.000416 -0.000007 -0.009491 7 8 9 10 11 12 1 C 0.000910 0.003247 0.081194 -0.016280 -0.009493 -0.032994 2 H 0.001746 -0.000029 -0.016287 -0.001575 0.000226 -0.000075 3 H -0.000029 -0.000059 -0.009496 0.000226 -0.000081 0.000417 4 C -0.054311 -0.044225 -0.032985 -0.000074 0.000417 -0.086005 5 H 0.002374 -0.002369 0.000474 -0.000006 -0.000007 -0.000293 6 C 0.395192 0.392462 -0.020008 0.000332 0.000120 -0.032978 7 H 0.477431 -0.023483 0.000332 -0.000069 -0.000004 -0.000075 8 H -0.023483 0.468324 0.000120 -0.000004 -0.000001 0.000417 9 C 0.000332 0.000120 5.342161 0.395194 0.392464 0.439184 10 H -0.000069 -0.000004 0.395194 0.477428 -0.023476 -0.054326 11 H -0.000004 -0.000001 0.392464 -0.023476 0.468317 -0.044225 12 C -0.000075 0.000417 0.439184 -0.054326 -0.044225 5.281972 13 H -0.000006 -0.000007 -0.043467 0.002374 -0.002369 0.407751 14 C -0.016287 -0.009483 -0.105820 0.000909 0.003247 0.439261 15 H -0.001576 0.000226 0.000911 0.001746 -0.000029 -0.054317 16 H 0.000226 -0.000081 0.003246 -0.000029 -0.000059 -0.044217 13 14 15 16 1 C 0.000475 -0.020015 0.000333 0.000120 2 H -0.000006 0.000333 -0.000069 -0.000004 3 H -0.000007 0.000120 -0.000004 -0.000001 4 C -0.000293 -0.032984 -0.000075 0.000416 5 H 0.000041 0.000474 -0.000006 -0.000007 6 C 0.000473 0.081146 -0.016286 -0.009491 7 H -0.000006 -0.016287 -0.001576 0.000226 8 H -0.000007 -0.009483 0.000226 -0.000081 9 C -0.043467 -0.105820 0.000911 0.003246 10 H 0.002374 0.000909 0.001746 -0.000029 11 H -0.002369 0.003247 -0.000029 -0.000059 12 C 0.407751 0.439261 -0.054317 -0.044217 13 H 0.469744 -0.043463 0.002374 -0.002368 14 C -0.043463 5.342104 0.395194 0.392460 15 H 0.002374 0.395194 0.477444 -0.023480 16 H -0.002368 0.392460 -0.023480 0.468311 Mulliken atomic charges: 1 1 C -0.427210 2 H 0.217632 3 H 0.214957 4 C -0.219509 5 H 0.208755 6 C -0.427197 7 H 0.217629 8 H 0.214943 9 C -0.427218 10 H 0.217631 11 H 0.214953 12 C -0.219496 13 H 0.208754 14 C -0.427196 15 H 0.217615 16 H 0.214956 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 4 C -0.010754 6 C 0.005375 9 C 0.005366 12 C -0.010743 14 C 0.005376 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064327 2 H 0.003688 3 H 0.004955 4 C -0.168849 5 H 0.022896 6 C 0.064361 7 H 0.003691 8 H 0.004930 9 C 0.064382 10 H 0.003676 11 H 0.004928 12 C -0.168862 13 H 0.022896 14 C 0.064334 15 H 0.003689 16 H 0.004957 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072969 2 H 0.000000 3 H 0.000000 4 C -0.145954 5 H 0.000000 6 C 0.072982 7 H 0.000000 8 H 0.000000 9 C 0.072987 10 H 0.000000 11 H 0.000000 12 C -0.145965 13 H 0.000000 14 C 0.072980 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8233 YY= -35.7150 ZZ= -36.1433 XY= 0.0048 XZ= -0.0006 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9295 YY= 3.1789 ZZ= 2.7506 XY= 0.0048 XZ= -0.0006 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0004 ZZZ= 1.4129 XYY= 0.0003 XXY= 0.0001 XXZ= -2.2497 XZZ= -0.0004 YZZ= 0.0001 YYZ= -1.4224 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1949 YYYY= -307.7533 ZZZZ= -89.1402 XXXY= 0.0333 XXXZ= -0.0040 YYYX= 0.0106 YYYZ= 0.0021 ZZZX= -0.0012 ZZZY= 0.0010 XXYY= -116.4725 XXZZ= -76.0011 YYZZ= -68.2322 XXYZ= -0.0009 YYXZ= -0.0005 ZZXY= 0.0033 N-N= 2.288323074609D+02 E-N=-9.960102961371D+02 KE= 2.312137418054D+02 Exact polarizability: 63.750 0.008 74.235 -0.001 0.002 50.333 Approx polarizability: 59.560 0.010 74.157 -0.001 0.002 47.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.9609 -3.5134 -2.9898 -0.0005 0.0006 0.0007 Low frequencies --- 1.6969 155.2108 381.9567 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2452360 1.1569999 0.3271782 Diagonal vibrational hyperpolarizability: -0.0095937 -0.0108654 -0.5215571 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -839.9609 155.2108 381.9567 Red. masses -- 8.4526 2.2249 5.3895 Frc consts -- 3.5137 0.0316 0.4633 IR Inten -- 1.6179 0.0000 0.0608 Raman Activ -- 27.0127 0.1944 42.1124 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.28 -0.01 0.00 2 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 3 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 4 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 5 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 7 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 8 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 9 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 13 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 14 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.28 0.01 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2101 441.8483 459.2668 Red. masses -- 4.5462 2.1412 2.1544 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2047 0.0054 Raman Activ -- 21.0846 18.1863 1.7924 Depolar (P) -- 0.7500 0.7500 0.1165 Depolar (U) -- 0.8571 0.8571 0.2086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 0.08 0.00 0.09 -0.07 -0.05 -0.05 2 1 -0.22 0.17 -0.04 0.24 0.06 0.09 -0.18 -0.21 -0.06 3 1 -0.23 0.16 -0.04 0.04 0.00 0.09 0.03 0.02 -0.14 4 6 0.00 0.14 0.00 -0.15 0.00 -0.01 0.14 0.00 0.12 5 1 0.00 0.17 0.00 -0.54 0.00 -0.07 0.47 0.00 0.18 6 6 0.21 0.16 0.04 0.08 0.00 0.09 -0.07 0.05 -0.05 7 1 0.22 0.17 0.04 0.24 -0.06 0.09 -0.18 0.21 -0.06 8 1 0.23 0.16 0.04 0.04 0.00 0.09 0.03 -0.02 -0.14 9 6 -0.21 -0.16 0.04 0.08 0.00 -0.09 0.07 -0.04 -0.05 10 1 -0.22 -0.16 0.04 0.24 -0.06 -0.09 0.18 -0.19 -0.06 11 1 -0.23 -0.16 0.04 0.04 0.00 -0.09 -0.03 0.02 -0.13 12 6 0.00 -0.14 0.00 -0.15 0.00 0.01 -0.14 0.00 0.11 13 1 0.00 -0.17 0.00 -0.54 0.00 0.07 -0.48 0.00 0.17 14 6 0.21 -0.16 -0.04 0.08 0.00 -0.09 0.07 0.04 -0.05 15 1 0.22 -0.17 -0.04 0.24 0.06 -0.09 0.18 0.19 -0.06 16 1 0.23 -0.16 -0.04 0.04 0.00 -0.09 -0.03 -0.02 -0.13 7 8 9 A A A Frequencies -- 459.7789 494.2139 858.4790 Red. masses -- 1.7181 1.8144 1.4368 Frc consts -- 0.2140 0.2611 0.6239 IR Inten -- 2.7733 0.0412 0.1268 Raman Activ -- 0.6410 8.2039 5.1427 Depolar (P) -- 0.7481 0.1986 0.7301 Depolar (U) -- 0.8559 0.3314 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.03 -0.05 0.09 0.02 0.00 0.03 0.01 2 1 0.09 -0.36 -0.05 -0.12 0.32 0.04 0.21 -0.08 0.01 3 1 -0.03 0.04 -0.27 0.01 -0.03 0.25 -0.38 0.03 -0.13 4 6 -0.03 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 5 1 -0.14 0.00 0.09 0.31 0.00 -0.04 -0.23 0.00 -0.07 6 6 0.02 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.04 0.01 7 1 0.09 0.36 -0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 8 1 -0.03 -0.04 -0.27 0.01 0.03 0.25 -0.38 -0.03 -0.13 9 6 0.01 0.09 0.03 0.05 0.09 0.02 0.00 0.03 0.01 10 1 0.09 0.37 0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 -0.03 -0.04 0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 13 1 -0.12 0.00 -0.10 -0.31 0.00 -0.04 0.23 0.00 -0.07 14 6 0.01 -0.09 0.03 0.05 -0.09 0.02 0.00 -0.04 0.01 15 1 0.08 -0.37 0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.3993 872.0707 886.0479 Red. masses -- 1.2602 1.4577 1.0882 Frc consts -- 0.5561 0.6532 0.5033 IR Inten -- 15.9091 71.7916 7.3861 Raman Activ -- 1.1361 6.2460 0.6244 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 0.03 -0.03 -0.02 -0.01 -0.02 -0.03 2 1 -0.37 0.12 -0.03 -0.12 0.02 -0.02 -0.18 0.18 -0.02 3 1 -0.29 -0.06 0.04 0.38 0.01 0.04 0.37 -0.07 0.20 4 6 0.00 -0.06 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.06 0.00 0.39 0.00 0.09 0.00 0.09 0.00 6 6 0.04 0.03 0.03 0.03 0.03 -0.02 0.01 -0.02 0.03 7 1 0.37 0.12 0.03 -0.12 -0.02 -0.02 0.18 0.18 0.02 8 1 0.29 -0.06 -0.04 0.38 -0.01 0.04 -0.37 -0.07 -0.20 9 6 0.04 0.03 -0.03 0.03 0.03 0.02 0.01 -0.02 -0.03 10 1 0.37 0.12 -0.03 -0.12 -0.02 0.02 0.18 0.18 -0.02 11 1 0.29 -0.06 0.04 0.38 -0.01 -0.04 -0.37 -0.07 0.20 12 6 0.00 -0.06 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.06 0.00 0.39 0.00 -0.09 0.00 0.09 0.00 14 6 -0.04 0.03 0.03 0.03 -0.03 0.02 -0.01 -0.02 0.03 15 1 -0.37 0.12 0.03 -0.12 0.02 0.02 -0.18 0.18 0.02 16 1 -0.29 -0.06 -0.04 0.38 0.01 -0.04 0.37 -0.07 -0.20 13 14 15 A A A Frequencies -- 981.2196 1085.2247 1105.8303 Red. masses -- 1.2295 1.0423 1.8278 Frc consts -- 0.6974 0.7232 1.3169 IR Inten -- 0.0000 0.0000 2.6517 Raman Activ -- 0.7803 3.8288 7.1373 Depolar (P) -- 0.7500 0.7500 0.0482 Depolar (U) -- 0.8571 0.8571 0.0919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 2 1 0.27 -0.20 0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 3 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 5 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 6 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 7 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 8 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 9 6 0.00 -0.03 -0.07 0.01 0.01 0.02 -0.04 0.11 0.01 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 13 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 14 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2981 1131.1356 1160.6681 Red. masses -- 1.0766 1.9130 1.2593 Frc consts -- 0.7947 1.4421 0.9995 IR Inten -- 0.2037 26.4908 0.1532 Raman Activ -- 0.0001 0.1133 19.3033 Depolar (P) -- 0.7455 0.7500 0.3199 Depolar (U) -- 0.8542 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 2 1 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 3 1 -0.19 -0.17 0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 4 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 5 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 6 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 7 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 8 1 0.19 -0.17 -0.15 -0.05 0.32 0.27 0.36 -0.20 -0.10 9 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 10 1 -0.25 0.25 -0.01 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 11 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 12 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 13 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 14 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 15 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 16 1 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5634 1188.2128 1198.1052 Red. masses -- 1.2212 1.2190 1.2364 Frc consts -- 0.9724 1.0140 1.0457 IR Inten -- 31.4926 0.0000 0.0000 Raman Activ -- 2.9753 5.4278 6.9367 Depolar (P) -- 0.7500 0.1501 0.7500 Depolar (U) -- 0.8571 0.2610 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.02 0.04 -0.02 0.07 0.01 0.00 2 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 3 1 0.35 0.07 0.02 0.03 0.06 -0.02 -0.33 -0.05 -0.04 4 6 0.06 0.00 0.04 0.03 0.00 0.05 0.00 0.01 0.00 5 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 6 6 -0.03 -0.02 -0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 8 1 0.35 -0.07 0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 9 6 -0.03 -0.02 0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 10 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 11 1 0.35 -0.07 -0.02 -0.03 0.06 -0.02 -0.33 0.05 0.04 12 6 0.06 0.00 -0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 13 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 14 6 -0.03 0.02 0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 15 1 -0.09 0.02 0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 16 1 0.35 0.07 -0.02 -0.03 -0.06 -0.02 0.33 0.05 -0.04 22 23 24 A A A Frequencies -- 1218.4324 1396.5347 1403.1537 Red. masses -- 1.2706 1.4488 2.0929 Frc consts -- 1.1114 1.6648 2.4278 IR Inten -- 20.3813 3.5352 2.1064 Raman Activ -- 3.2409 7.0415 2.6122 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 2 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 3 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 4 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 5 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 8 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 9 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 10 1 -0.45 0.06 0.01 0.23 -0.20 0.05 0.06 -0.41 0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 12 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 13 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 14 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 15 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 0.06 0.41 0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.7104 1423.5813 1582.9999 Red. masses -- 1.8759 1.3468 1.3351 Frc consts -- 2.2214 1.6081 1.9712 IR Inten -- 0.1061 0.0000 10.4175 Raman Activ -- 9.9358 8.8690 0.0177 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 1 0.20 0.39 -0.06 -0.03 -0.19 0.05 0.01 -0.15 -0.03 3 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 4 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 5 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 6 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 7 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 8 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 9 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 10 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 13 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 15 1 -0.20 -0.39 -0.06 0.03 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7290 1671.4185 1687.0619 Red. masses -- 1.1982 1.2691 1.4987 Frc consts -- 1.8067 2.0889 2.5131 IR Inten -- 0.0000 0.5769 0.2727 Raman Activ -- 9.3307 3.5408 23.1027 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 0.02 -0.08 0.03 2 1 -0.05 0.26 0.04 -0.04 0.32 0.06 -0.10 0.39 0.06 3 1 0.03 0.19 -0.30 0.03 0.16 -0.33 -0.06 0.10 -0.33 4 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 0.10 0.00 5 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 -0.01 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 -0.02 -0.06 -0.02 7 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 0.08 0.28 -0.04 8 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 0.06 0.05 0.21 9 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 -0.02 -0.08 0.03 10 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 0.10 0.39 0.06 11 1 0.03 -0.19 0.30 0.03 -0.16 0.33 0.06 0.10 -0.32 12 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 0.10 0.00 13 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 -0.24 -0.01 14 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 0.02 -0.06 -0.02 15 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 -0.08 0.28 -0.04 16 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 -0.06 0.05 0.21 31 32 33 A A A Frequencies -- 1687.1372 1747.5742 3302.0519 Red. masses -- 1.2458 2.8551 1.0711 Frc consts -- 2.0892 5.1373 6.8807 IR Inten -- 8.2615 0.0000 0.4214 Raman Activ -- 10.8544 22.2553 20.6634 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.03 0.02 0.12 -0.03 0.00 0.02 0.00 2 1 0.05 -0.27 -0.05 0.01 -0.30 -0.08 0.00 -0.01 0.17 3 1 -0.02 -0.14 0.29 0.01 0.00 0.20 0.04 -0.21 -0.12 4 6 -0.02 0.01 0.03 0.00 -0.22 0.00 0.01 0.00 -0.04 5 1 0.00 -0.04 0.04 0.00 0.38 0.00 -0.09 0.00 0.54 6 6 0.00 -0.07 -0.04 -0.02 0.12 0.03 0.00 -0.02 -0.01 7 1 0.08 0.37 -0.07 -0.02 -0.30 0.08 0.00 0.01 0.20 8 1 0.00 0.17 0.37 -0.01 0.00 -0.20 0.05 0.22 -0.13 9 6 -0.01 0.05 -0.03 0.02 -0.12 0.03 0.00 -0.02 0.00 10 1 -0.05 -0.27 -0.05 0.02 0.30 0.08 0.00 0.01 -0.17 11 1 0.02 -0.14 0.29 0.01 0.00 -0.20 0.04 0.21 0.12 12 6 0.02 0.01 0.03 0.00 0.22 0.00 0.01 0.00 0.04 13 1 0.00 -0.04 0.04 0.00 -0.38 0.00 -0.09 0.00 -0.54 14 6 0.00 -0.07 -0.04 -0.02 -0.12 -0.03 0.00 0.02 0.01 15 1 -0.08 0.37 -0.07 -0.01 0.30 -0.08 0.00 -0.01 -0.20 16 1 0.00 0.17 0.37 -0.01 0.00 0.20 0.05 -0.22 0.13 34 35 36 A A A Frequencies -- 3302.9612 3307.3309 3309.0552 Red. masses -- 1.0590 1.0816 1.0752 Frc consts -- 6.8067 6.9705 6.9368 IR Inten -- 0.0041 27.4417 31.0794 Raman Activ -- 27.0154 77.6964 2.1374 Depolar (P) -- 0.7500 0.7007 0.7495 Depolar (U) -- 0.8571 0.8240 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 3 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 4 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 5 1 0.00 0.00 0.02 -0.11 0.00 0.64 -0.07 0.00 0.40 6 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 8 1 -0.05 -0.25 0.15 0.03 0.15 -0.09 -0.03 -0.17 0.10 9 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 10 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 11 1 0.06 0.27 0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 13 1 0.00 0.00 -0.02 0.11 0.00 0.64 -0.07 0.00 -0.41 14 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 15 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 0.26 -0.15 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.5826 3324.7159 3379.8847 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8459 6.9320 7.5051 IR Inten -- 30.9603 1.1053 0.0003 Raman Activ -- 0.2973 361.8646 23.4618 Depolar (P) -- 0.7002 0.0784 0.7500 Depolar (U) -- 0.8237 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.02 -0.30 3 1 -0.06 0.29 0.17 0.06 -0.26 -0.15 0.07 -0.33 -0.19 4 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 7 1 0.00 0.02 0.37 0.00 0.02 0.36 0.00 0.03 0.31 8 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 9 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 10 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 11 1 0.06 0.29 0.17 -0.06 -0.26 -0.15 0.07 0.33 0.19 12 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 14 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 15 1 0.00 0.02 0.37 0.00 0.02 0.35 0.00 -0.03 -0.31 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.9844 3396.9415 3403.7692 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5216 7.5736 7.6035 IR Inten -- 1.5655 12.5107 40.1116 Raman Activ -- 36.0515 91.9967 97.6750 Depolar (P) -- 0.7500 0.7500 0.6048 Depolar (U) -- 0.8571 0.8571 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 3 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 6 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 7 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 8 1 -0.07 -0.32 0.18 0.07 0.32 -0.17 0.06 0.30 -0.17 9 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 10 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 14 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 15 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 -0.07 0.32 -0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.94986 480.16431 758.23849 X 1.00000 0.00023 0.00000 Y -0.00023 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18038 0.11423 Rotational constants (GHZ): 4.53510 3.75859 2.38018 1 imaginary frequencies ignored. Zero-point vibrational energy 398747.3 (Joules/Mol) 95.30290 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.31 549.55 568.62 635.72 660.78 (Kelvin) 661.52 711.06 1235.16 1245.12 1254.71 1274.82 1411.75 1561.39 1591.04 1610.42 1627.45 1669.94 1672.67 1709.57 1723.80 1753.05 2009.30 2018.82 2039.77 2048.21 2277.58 2301.65 2404.80 2427.30 2427.41 2514.37 4750.91 4752.22 4758.51 4760.99 4773.26 4783.52 4862.89 4868.79 4887.44 4897.26 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.599 8.942 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257423D-56 -56.589353 -130.301800 Total V=0 0.185386D+14 13.268077 30.550877 Vib (Bot) 0.646385D-69 -69.189509 -159.314731 Vib (Bot) 1 0.130441D+01 0.115415 0.265754 Vib (Bot) 2 0.472718D+00 -0.325398 -0.749256 Vib (Bot) 3 0.452567D+00 -0.344317 -0.792819 Vib (Bot) 4 0.390669D+00 -0.408191 -0.939894 Vib (Bot) 5 0.370571D+00 -0.431128 -0.992709 Vib (Bot) 6 0.370002D+00 -0.431796 -0.994246 Vib (Bot) 7 0.334259D+00 -0.475917 -1.095840 Vib (V=0) 0.465502D+01 0.667921 1.537946 Vib (V=0) 1 0.189696D+01 0.278058 0.640252 Vib (V=0) 2 0.118809D+01 0.074848 0.172344 Vib (V=0) 3 0.117440D+01 0.069816 0.160758 Vib (V=0) 4 0.113453D+01 0.054814 0.126214 Vib (V=0) 5 0.112235D+01 0.050129 0.115427 Vib (V=0) 6 0.112201D+01 0.049998 0.115125 Vib (V=0) 7 0.110144D+01 0.041960 0.096617 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136257D+06 5.134358 11.822297 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013048 -0.000006619 0.000028112 2 1 0.000010757 0.000030239 -0.000013166 3 1 -0.000006402 0.000002352 -0.000006454 4 6 -0.000022247 -0.000016431 0.000005028 5 1 -0.000001956 0.000001022 -0.000000989 6 6 0.000026592 -0.000006151 -0.000012197 7 1 -0.000010351 0.000007530 -0.000007280 8 1 0.000000834 -0.000001016 0.000005152 9 6 -0.000011500 -0.000015606 -0.000010961 10 1 0.000015181 0.000023988 -0.000008042 11 1 0.000003493 0.000006489 0.000004878 12 6 -0.000023577 -0.000015077 -0.000004793 13 1 -0.000003280 -0.000001403 0.000004082 14 6 0.000010135 -0.000010359 -0.000001539 15 1 -0.000005634 0.000000225 0.000015054 16 1 0.000004905 0.000000819 0.000003114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030239 RMS 0.000012090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026525 RMS 0.000010668 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.17698 0.00924 0.01442 0.01448 0.01917 Eigenvalues --- 0.02420 0.02583 0.02621 0.03919 0.03956 Eigenvalues --- 0.04465 0.04762 0.04830 0.04875 0.11812 Eigenvalues --- 0.12055 0.12333 0.12426 0.12775 0.13264 Eigenvalues --- 0.14128 0.14383 0.16251 0.17756 0.20217 Eigenvalues --- 0.21963 0.25190 0.38744 0.38986 0.39503 Eigenvalues --- 0.39689 0.39770 0.40022 0.40095 0.40199 Eigenvalues --- 0.42077 0.42173 0.44424 0.51097 0.52264 Eigenvalues --- 0.57696 0.995641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D25 D12 D16 R4 1 0.26076 -0.26075 0.26074 -0.26070 -0.23367 R9 R3 R12 R14 R6 1 0.23364 0.19654 0.19653 -0.19653 -0.19653 Angle between quadratic step and forces= 65.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021940 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00002 0.00000 0.00007 0.00007 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.61053 0.00002 0.00000 0.00002 0.00002 2.61055 R4 4.14264 -0.00001 0.00000 0.00010 0.00010 4.14275 R5 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R6 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61055 R7 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 4.14217 0.00001 0.00000 0.00057 0.00057 4.14275 R10 2.02998 0.00003 0.00000 0.00005 0.00005 2.03003 R11 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61055 0.00003 0.00000 0.00000 0.00000 2.61055 R13 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R14 2.61054 -0.00002 0.00000 0.00001 0.00001 2.61055 R15 2.03002 0.00001 0.00000 0.00002 0.00002 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 2.00177 -0.00001 0.00000 -0.00012 -0.00012 2.00165 A2 2.07423 0.00002 0.00000 0.00015 0.00015 2.07439 A3 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A4 1.54660 -0.00003 0.00000 -0.00013 -0.00013 1.54647 A5 2.04994 0.00000 0.00000 -0.00005 -0.00005 2.04989 A6 2.12373 0.00001 0.00000 0.00006 0.00006 2.12379 A7 2.04993 -0.00001 0.00000 -0.00004 -0.00004 2.04989 A8 2.07435 0.00001 0.00000 0.00003 0.00003 2.07439 A9 2.08813 0.00000 0.00000 -0.00004 -0.00004 2.08810 A10 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A11 1.54669 -0.00001 0.00000 -0.00022 -0.00022 1.54647 A12 2.00178 -0.00002 0.00000 -0.00013 -0.00013 2.00165 A13 2.07421 0.00003 0.00000 0.00017 0.00017 2.07439 A14 2.08812 -0.00001 0.00000 -0.00002 -0.00002 2.08810 A15 1.54639 0.00000 0.00000 0.00008 0.00008 1.54647 A16 2.04992 0.00000 0.00000 -0.00002 -0.00002 2.04989 A17 2.12372 0.00001 0.00000 0.00007 0.00007 2.12379 A18 2.04994 -0.00001 0.00000 -0.00005 -0.00005 2.04989 A19 2.07433 0.00001 0.00000 0.00006 0.00006 2.07439 A20 2.08821 -0.00001 0.00000 -0.00011 -0.00011 2.08810 A21 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A22 1.54663 -0.00001 0.00000 -0.00016 -0.00016 1.54647 D1 -1.79503 -0.00001 0.00000 -0.00027 -0.00027 -1.79531 D2 1.85238 0.00000 0.00000 -0.00008 -0.00008 1.85230 D3 2.91423 -0.00001 0.00000 -0.00020 -0.00020 2.91403 D4 -0.60071 -0.00001 0.00000 -0.00029 -0.00029 -0.60100 D5 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D6 3.07203 0.00000 0.00000 -0.00008 -0.00008 3.07194 D7 -0.00021 -0.00001 0.00000 0.00021 0.00021 0.00000 D8 0.60084 0.00000 0.00000 0.00016 0.00016 0.60100 D9 -3.07198 0.00000 0.00000 0.00004 0.00004 -3.07194 D10 -2.91411 0.00000 0.00000 0.00007 0.00007 -2.91404 D11 -0.30374 0.00000 0.00000 -0.00005 -0.00005 -0.30379 D12 -1.85201 0.00000 0.00000 -0.00029 -0.00029 -1.85230 D13 1.79548 -0.00001 0.00000 -0.00017 -0.00017 1.79531 D14 -0.00023 -0.00001 0.00000 0.00023 0.00023 0.00000 D15 1.79544 0.00000 0.00000 -0.00014 -0.00014 1.79531 D16 -1.85219 0.00000 0.00000 -0.00011 -0.00011 -1.85230 D17 -2.91397 0.00000 0.00000 -0.00007 -0.00007 -2.91403 D18 0.60107 0.00000 0.00000 -0.00007 -0.00007 0.60100 D19 -0.30372 0.00000 0.00000 -0.00007 -0.00007 -0.30379 D20 -3.07187 0.00000 0.00000 -0.00007 -0.00007 -3.07194 D21 -0.60063 0.00000 0.00000 -0.00037 -0.00037 -0.60100 D22 3.07204 0.00000 0.00000 -0.00009 -0.00009 3.07194 D23 2.91441 0.00000 0.00000 -0.00038 -0.00038 2.91404 D24 0.30389 0.00000 0.00000 -0.00010 -0.00010 0.30379 D25 1.85231 -0.00001 0.00000 -0.00001 -0.00001 1.85230 D26 -1.79501 -0.00001 0.00000 -0.00029 -0.00029 -1.79531 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-2.158174D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0 ! ! R4 R(2,10) 2.1922 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0764 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3815 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R9 R(7,15) 2.1919 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3814 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3814 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.693 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8448 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.6458 -DE/DX = 0.0 ! ! A4 A(1,2,10) 88.6136 -DE/DX = 0.0 ! ! A5 A(1,4,5) 117.453 -DE/DX = 0.0 ! ! A6 A(1,4,6) 121.6808 -DE/DX = 0.0 ! ! A7 A(5,4,6) 117.4525 -DE/DX = 0.0 ! ! A8 A(4,6,7) 118.8518 -DE/DX = 0.0 ! ! A9 A(4,6,8) 119.6413 -DE/DX = 0.0 ! ! A10 A(7,6,8) 114.689 -DE/DX = 0.0 ! ! A11 A(6,7,15) 88.6187 -DE/DX = 0.0 ! ! A12 A(10,9,11) 114.6937 -DE/DX = 0.0 ! ! A13 A(10,9,12) 118.8436 -DE/DX = 0.0 ! ! A14 A(11,9,12) 119.6405 -DE/DX = 0.0 ! ! A15 A(2,10,9) 88.6015 -DE/DX = 0.0 ! ! A16 A(9,12,13) 117.4516 -DE/DX = 0.0 ! ! A17 A(9,12,14) 121.6799 -DE/DX = 0.0 ! ! A18 A(13,12,14) 117.453 -DE/DX = 0.0 ! ! A19 A(12,14,15) 118.8504 -DE/DX = 0.0 ! ! A20 A(12,14,16) 119.6456 -DE/DX = 0.0 ! ! A21 A(15,14,16) 114.6901 -DE/DX = 0.0 ! ! A22 A(7,15,14) 88.6152 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) -102.8479 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 106.1333 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 166.9733 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -34.4182 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 17.4057 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 176.0142 -DE/DX = 0.0 ! ! D7 D(1,2,10,9) -0.0121 -DE/DX = 0.0 ! ! D8 D(1,4,6,7) 34.4253 -DE/DX = 0.0 ! ! D9 D(1,4,6,8) -176.0115 -DE/DX = 0.0 ! ! D10 D(5,4,6,7) -166.9661 -DE/DX = 0.0 ! ! D11 D(5,4,6,8) -17.4029 -DE/DX = 0.0 ! ! D12 D(4,6,7,15) -106.1126 -DE/DX = 0.0 ! ! D13 D(8,6,7,15) 102.8732 -DE/DX = 0.0 ! ! D14 D(6,7,15,14) -0.0131 -DE/DX = 0.0 ! ! D15 D(11,9,10,2) 102.8713 -DE/DX = 0.0 ! ! D16 D(12,9,10,2) -106.1228 -DE/DX = 0.0 ! ! D17 D(10,9,12,13) -166.9579 -DE/DX = 0.0 ! ! D18 D(10,9,12,14) 34.4389 -DE/DX = 0.0 ! ! D19 D(11,9,12,13) -17.402 -DE/DX = 0.0 ! ! D20 D(11,9,12,14) -176.0053 -DE/DX = 0.0 ! ! D21 D(9,12,14,15) -34.4134 -DE/DX = 0.0 ! ! D22 D(9,12,14,16) 176.0147 -DE/DX = 0.0 ! ! D23 D(13,12,14,15) 166.9837 -DE/DX = 0.0 ! ! D24 D(13,12,14,16) 17.4118 -DE/DX = 0.0 ! ! D25 D(12,14,15,7) 106.1297 -DE/DX = 0.0 ! ! 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 21:11:01 2009.