Entering Link 1 = C:\G09W\l1.exe PID= 6232. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\g C1_1\Gauche_C1_1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Gauche C1_1 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.71983 0.54098 0. C 1.27742 -0.86687 0.00018 H 1.09703 1.09102 -0.90244 H 1.09343 1.07157 0.91549 H 1.92904 -1.00966 -0.90213 H 1.92899 -1.0094 0.90257 C -0.82017 0.54098 0. C -1.53679 1.09889 0.96604 H -1.27676 0.04143 -0.86496 H -2.63506 1.09888 0.96605 H -1.0802 1.59845 1.831 C 0.15503 -1.9213 0.00031 C 0.01465 -2.81838 0.96654 H -0.51969 -1.87006 -0.86474 H -0.78579 -3.57037 0.96663 H 0.68937 -2.86962 1.83159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0021 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 116.973 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -121.5139 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -117.8276 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -0.8567 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 120.6564 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 121.516 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -121.5131 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 120.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -59.9987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -118.6303 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 61.371 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -0.0877 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 179.9135 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -120.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 60.0013 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 118.6293 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -61.3694 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 1.3667 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -178.6321 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719833 0.540984 0.000000 2 6 0 1.277424 -0.866867 0.000178 3 1 0 1.097027 1.091022 -0.902436 4 1 0 1.093426 1.071569 0.915492 5 1 0 1.929039 -1.009659 -0.902127 6 1 0 1.928989 -1.009398 0.902566 7 6 0 -0.820167 0.540984 0.000000 8 6 0 -1.536791 1.098892 0.966044 9 1 0 -1.276762 0.041430 -0.864956 10 1 0 -2.635058 1.098876 0.966054 11 1 0 -1.080196 1.598450 1.830998 12 6 0 0.155030 -1.921302 0.000311 13 6 0 0.014650 -2.818380 0.966540 14 1 0 -0.519691 -1.870059 -0.864736 15 1 0 -0.785785 -3.570373 0.966625 16 1 0 0.689369 -2.869620 1.831589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 2.259447 2.886779 0.000000 6 H 2.163416 1.122122 2.891705 2.242488 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 3.282752 8 C 2.517311 3.566078 3.229284 2.630844 4.466322 9 H 2.232508 2.845580 2.595750 3.138307 3.373919 10 H 3.535505 4.483812 4.173700 3.728926 5.363487 11 H 2.776850 3.871442 3.531211 2.416690 4.829876 12 C 2.526233 1.540000 3.282743 3.267325 2.189200 13 C 3.566063 2.517311 4.466322 4.037086 3.229283 14 H 2.845578 2.232508 3.373900 3.797965 2.595759 15 H 4.483804 3.535505 5.363485 5.008160 4.173699 16 H 3.871417 2.776850 4.829882 4.066382 3.531210 6 7 8 9 10 6 H 0.000000 7 C 3.282708 0.000000 8 C 4.057160 1.325916 0.000000 9 H 3.808571 1.098263 2.130353 0.000000 10 H 5.027859 2.130336 1.098267 2.513117 0.000000 11 H 4.088772 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 2.648369 3.593949 2.578959 4.223591 13 C 2.634617 3.593946 4.213312 3.633268 4.729254 14 H 3.140085 2.578989 3.633308 2.055954 4.079356 15 H 3.732653 4.223600 4.729276 4.079322 5.022120 16 H 2.420779 4.155194 4.631851 4.428458 5.248802 11 12 13 14 15 11 H 0.000000 12 C 4.155220 0.000000 13 C 4.631886 1.325916 0.000000 14 H 4.428511 1.098263 2.130353 0.000000 15 H 5.248861 2.130336 1.098267 2.513117 0.000000 16 H 4.805727 2.130353 1.098263 3.119474 1.848052 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 -0.756800 1.136267 0.111637 2 6 0 0.757450 1.135373 0.111477 3 1 0 -1.128960 1.995655 -0.506552 4 1 0 -1.112230 1.282905 1.165860 5 1 0 1.130487 1.994321 -0.506743 6 1 0 1.130202 1.296438 1.157551 7 6 0 -1.324711 -0.183812 -0.441958 8 6 0 -2.107583 -0.981960 0.270871 9 1 0 -1.028734 -0.410588 -1.474989 10 1 0 -2.512579 -1.923397 -0.123925 11 1 0 -2.403562 -0.755181 1.303900 12 6 0 1.323658 -0.185385 -0.442242 13 6 0 2.105728 -0.984471 0.270416 14 1 0 1.027219 -0.411785 -1.475223 15 1 0 2.509541 -1.926374 -0.124481 16 1 0 2.402163 -0.758073 1.303398 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4260814 2.3866764 1.8769015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4010349437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.669841139 A.U. after 11 cycles Convg = 0.6745D-08 -V/T = 2.0037 ********************************************************************** 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 -- -11.17865 -11.17784 -11.17535 -11.17483 -11.16235 Alpha occ. eigenvalues -- -11.16225 -1.09687 -1.03658 -0.97385 -0.84692 Alpha occ. eigenvalues -- -0.77858 -0.72141 -0.65433 -0.60937 -0.60525 Alpha occ. eigenvalues -- -0.58959 -0.55058 -0.52810 -0.48975 -0.46896 Alpha occ. eigenvalues -- -0.44300 -0.36791 -0.34860 Alpha virt. eigenvalues -- 0.17085 0.21859 0.25901 0.26567 0.29399 Alpha virt. eigenvalues -- 0.30975 0.32266 0.33150 0.34011 0.37225 Alpha virt. eigenvalues -- 0.41076 0.44246 0.45775 0.47372 0.57841 Alpha virt. eigenvalues -- 0.57912 0.62891 0.85629 0.93117 0.95067 Alpha virt. eigenvalues -- 0.96253 0.98638 1.01130 1.02853 1.07397 Alpha virt. eigenvalues -- 1.08787 1.09883 1.10899 1.11913 1.12473 Alpha virt. eigenvalues -- 1.16386 1.21685 1.26233 1.28447 1.29832 Alpha virt. eigenvalues -- 1.32368 1.33693 1.36331 1.37845 1.38478 Alpha virt. eigenvalues -- 1.42166 1.44622 1.55803 1.67656 1.71048 Alpha virt. eigenvalues -- 1.76222 1.93231 1.94949 2.13275 2.29805 Alpha virt. eigenvalues -- 2.69936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.492800 0.173791 0.388125 0.394352 -0.050568 -0.043475 2 C 0.173791 5.493713 -0.050518 -0.045342 0.387474 0.394679 3 H 0.388125 -0.050518 0.512365 -0.019363 -0.005010 0.002115 4 H 0.394352 -0.045342 -0.019363 0.496312 0.002225 -0.006142 5 H -0.050568 0.387474 -0.005010 0.002225 0.515125 -0.021075 6 H -0.043475 0.394679 0.002115 -0.006142 -0.021075 0.496049 7 C 0.278560 -0.077567 -0.044738 -0.046067 0.003312 0.003322 8 C -0.079559 0.002412 0.000371 0.001520 -0.000045 -0.000035 9 H -0.041518 0.000141 0.000031 0.001797 0.000063 -0.000009 10 H 0.002582 -0.000086 -0.000055 0.000068 0.000001 0.000001 11 H -0.002269 0.000056 0.000081 0.002281 -0.000001 -0.000011 12 C -0.077853 0.278722 0.003362 0.003457 -0.044451 -0.045659 13 C 0.002350 -0.079671 -0.000045 -0.000032 0.000412 0.001556 14 H 0.000226 -0.041415 0.000054 -0.000008 -0.000064 0.001776 15 H -0.000086 0.002579 0.000001 0.000001 -0.000056 0.000067 16 H 0.000057 -0.002261 -0.000001 -0.000011 0.000078 0.002263 7 8 9 10 11 12 1 C 0.278560 -0.079559 -0.041518 0.002582 -0.002269 -0.077853 2 C -0.077567 0.002412 0.000141 -0.000086 0.000056 0.278722 3 H -0.044738 0.000371 0.000031 -0.000055 0.000081 0.003362 4 H -0.046067 0.001520 0.001797 0.000068 0.002281 0.003457 5 H 0.003312 -0.000045 0.000063 0.000001 -0.000001 -0.044451 6 H 0.003322 -0.000035 -0.000009 0.000001 -0.000011 -0.045659 7 C 5.282055 0.552602 0.394406 -0.048122 -0.052261 -0.036583 8 C 0.552602 5.177449 -0.032689 0.390694 0.398044 -0.000420 9 H 0.394406 -0.032689 0.456855 -0.001699 0.001877 -0.002224 10 H -0.048122 0.390694 -0.001699 0.476788 -0.023244 0.000028 11 H -0.052261 0.398044 0.001877 -0.023244 0.473753 0.000028 12 C -0.036583 -0.000420 -0.002224 0.000028 0.000028 5.281673 13 C -0.000399 -0.000557 0.000010 0.000007 -0.000008 0.552323 14 H -0.002270 0.000007 0.001974 -0.000007 0.000000 0.394513 15 H 0.000028 0.000007 -0.000006 0.000000 0.000000 -0.048131 16 H 0.000028 -0.000008 0.000000 0.000000 -0.000001 -0.052273 13 14 15 16 1 C 0.002350 0.000226 -0.000086 0.000057 2 C -0.079671 -0.041415 0.002579 -0.002261 3 H -0.000045 0.000054 0.000001 -0.000001 4 H -0.000032 -0.000008 0.000001 -0.000011 5 H 0.000412 -0.000064 -0.000056 0.000078 6 H 0.001556 0.001776 0.000067 0.002263 7 C -0.000399 -0.002270 0.000028 0.000028 8 C -0.000557 0.000007 0.000007 -0.000008 9 H 0.000010 0.001974 -0.000006 0.000000 10 H 0.000007 -0.000007 0.000000 0.000000 11 H -0.000008 0.000000 0.000000 -0.000001 12 C 0.552323 0.394513 -0.048131 -0.052273 13 C 5.177751 -0.032675 0.390704 0.398080 14 H -0.032675 0.456662 -0.001699 0.001877 15 H 0.390704 -0.001699 0.476902 -0.023253 16 H 0.398080 0.001877 -0.023253 0.473817 Mulliken atomic charges: 1 1 C -0.437517 2 C -0.436706 3 H 0.213225 4 H 0.214953 5 H 0.212580 6 H 0.214577 7 C -0.206306 8 C -0.409793 9 H 0.220992 10 H 0.203045 11 H 0.201672 12 C -0.206512 13 C -0.409807 14 H 0.221049 15 H 0.202943 16 H 0.201608 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009339 2 C -0.009550 7 C 0.014686 8 C -0.005077 12 C 0.014536 13 C -0.005257 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 710.5709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0026 Y= 0.2916 Z= -0.0652 Tot= 0.2989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1674 YY= -38.3821 ZZ= -36.7751 XY= 0.0219 XZ= 0.0193 YZ= 0.7235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0592 YY= 0.7261 ZZ= 2.3331 XY= 0.0219 XZ= 0.0193 YZ= 0.7235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0217 YYY= -0.4637 ZZZ= 0.6588 XYY= 0.0351 XXY= -7.1445 XXZ= 6.9459 XZZ= -0.0047 YZZ= 0.1169 YYZ= -2.2424 XYZ= 0.0505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -656.8338 YYYY= -267.8824 ZZZZ= -94.4883 XXXY= 0.1749 XXXZ= 0.0783 YYYX= 0.0582 YYYZ= 0.3360 ZZZX= 0.0049 ZZZY= 2.9831 XXYY= -133.4002 XXZZ= -113.5095 YYZZ= -62.1481 XXYZ= -1.1857 YYXZ= 0.1132 ZZXY= 0.0168 N-N= 2.194010349437D+02 E-N=-9.766861875650D+02 KE= 2.308262481119D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005297554 0.039905480 0.001665414 2 6 0.024926892 -0.034839031 -0.001223930 3 1 -0.009999321 -0.007835175 0.020513809 4 1 -0.011169412 -0.006707885 -0.022596379 5 1 -0.013500568 -0.001073680 0.019282953 6 1 -0.014693517 -0.001025812 -0.020922425 7 6 0.004632264 0.011665130 0.001708541 8 6 -0.008787896 0.001462167 0.000513774 9 1 0.001852041 0.013346887 0.015818594 10 1 0.016995561 -0.001358364 -0.002099732 11 1 -0.004111235 -0.008787658 -0.014446584 12 6 0.011653221 -0.005470485 0.001930253 13 6 -0.005421702 -0.007120209 0.000533142 14 1 0.010488725 -0.008377242 0.015860007 15 1 0.011447191 0.012624321 -0.002088837 16 1 -0.009014688 0.003591555 -0.014448600 ------------------------------------------------------------------- Cartesian Forces: Max 0.039905480 RMS 0.013292738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044610593 RMS 0.012414766 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-3.50829376D-02 EMin= 2.36823990D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.20180736 RMS(Int)= 0.00652260 Iteration 2 RMS(Cart)= 0.01028168 RMS(Int)= 0.00090909 Iteration 3 RMS(Cart)= 0.00003042 RMS(Int)= 0.00090876 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00090876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.04461 0.00000 0.11690 0.11690 2.97842 R2 2.12055 -0.02370 0.00000 -0.06135 -0.06135 2.05919 R3 2.12055 -0.02533 0.00000 -0.06557 -0.06557 2.05499 R4 2.91018 -0.01058 0.00000 -0.02981 -0.02981 2.88037 R5 2.12049 -0.02321 0.00000 -0.06008 -0.06008 2.06041 R6 2.12050 -0.02523 0.00000 -0.06531 -0.06531 2.05520 R7 2.91018 -0.01071 0.00000 -0.03016 -0.03016 2.88002 R8 2.50562 -0.01755 0.00000 -0.02475 -0.02475 2.48087 R9 2.07542 -0.01930 0.00000 -0.04659 -0.04659 2.02883 R10 2.07542 -0.01700 0.00000 -0.04103 -0.04103 2.03440 R11 2.07542 -0.01708 0.00000 -0.04124 -0.04124 2.03418 R12 2.50562 -0.01750 0.00000 -0.02468 -0.02468 2.48094 R13 2.07542 -0.01933 0.00000 -0.04665 -0.04665 2.02876 R14 2.07542 -0.01699 0.00000 -0.04100 -0.04100 2.03442 R15 2.07542 -0.01709 0.00000 -0.04124 -0.04124 2.03417 A1 1.90927 -0.00494 0.00000 0.00083 0.00112 1.91039 A2 1.89327 -0.00497 0.00000 -0.00260 -0.00171 1.89156 A3 1.94790 0.03122 0.00000 0.12008 0.11944 2.06734 A4 1.88854 0.00176 0.00000 -0.02672 -0.02862 1.85992 A5 1.91361 -0.01170 0.00000 -0.04456 -0.04702 1.86659 A6 1.91020 -0.01208 0.00000 -0.05082 -0.05272 1.85749 A7 1.90927 -0.00498 0.00000 0.00136 0.00150 1.91077 A8 1.90922 -0.00696 0.00000 -0.01553 -0.01439 1.89483 A9 1.94788 0.03210 0.00000 0.12160 0.12123 2.06911 A10 1.86847 0.00313 0.00000 -0.01573 -0.01755 1.85092 A11 1.91365 -0.01219 0.00000 -0.04505 -0.04755 1.86610 A12 1.91363 -0.01234 0.00000 -0.05238 -0.05344 1.86019 A13 2.14180 0.00491 0.00000 0.01736 0.01726 2.15906 A14 1.99956 0.00459 0.00000 0.02389 0.02378 2.02333 A15 2.14183 -0.00950 0.00000 -0.04125 -0.04135 2.10049 A16 2.14180 -0.00118 0.00000 -0.00546 -0.00546 2.13633 A17 2.14183 -0.00282 0.00000 -0.01306 -0.01306 2.12877 A18 1.99956 0.00400 0.00000 0.01852 0.01851 2.01807 A19 2.14180 0.00497 0.00000 0.01756 0.01747 2.15926 A20 1.99956 0.00451 0.00000 0.02356 0.02345 2.02301 A21 2.14183 -0.00947 0.00000 -0.04112 -0.04121 2.10062 A22 2.14180 -0.00117 0.00000 -0.00540 -0.00540 2.13639 A23 2.14183 -0.00283 0.00000 -0.01310 -0.01311 2.12873 A24 1.99956 0.00400 0.00000 0.01850 0.01849 2.01805 D1 0.00004 -0.00019 0.00000 -0.00217 -0.00218 -0.00215 D2 2.04156 -0.00327 0.00000 -0.02927 -0.03046 2.01110 D3 -2.12082 -0.00250 0.00000 -0.02609 -0.02720 -2.14801 D4 -2.05648 0.00335 0.00000 0.03094 0.03238 -2.02410 D5 -0.01495 0.00026 0.00000 0.00384 0.00410 -0.01085 D6 2.10585 0.00104 0.00000 0.00702 0.00736 2.11322 D7 2.12085 0.00218 0.00000 0.02099 0.02184 2.14270 D8 -2.12080 -0.00090 0.00000 -0.00610 -0.00643 -2.12724 D9 0.00000 -0.00013 0.00000 -0.00292 -0.00317 -0.00317 D10 2.09440 -0.00060 0.00000 -0.01669 -0.01661 2.07778 D11 -1.04718 -0.00204 0.00000 -0.04279 -0.04311 -1.09029 D12 -2.07049 0.00577 0.00000 0.03317 0.03168 -2.03881 D13 1.07113 0.00433 0.00000 0.00707 0.00518 1.07630 D14 -0.00153 -0.00629 0.00000 -0.05634 -0.05433 -0.05586 D15 3.14008 -0.00773 0.00000 -0.08244 -0.08083 3.05925 D16 -2.09440 0.00124 0.00000 0.02198 0.02182 -2.07258 D17 1.04722 0.00265 0.00000 0.04749 0.04773 1.09495 D18 2.07047 -0.00534 0.00000 -0.02924 -0.02785 2.04262 D19 -1.07110 -0.00393 0.00000 -0.00372 -0.00194 -1.07304 D20 0.02385 0.00522 0.00000 0.04688 0.04506 0.06891 D21 -3.11772 0.00663 0.00000 0.07240 0.07098 -3.04674 D22 -3.14157 -0.00067 0.00000 -0.01259 -0.01230 3.12932 D23 0.00003 -0.00112 0.00000 -0.01871 -0.01842 -0.01839 D24 0.00000 0.00089 0.00000 0.01562 0.01533 0.01532 D25 -3.14159 0.00044 0.00000 0.00950 0.00921 -3.13238 D26 -3.14157 0.00064 0.00000 0.01215 0.01187 -3.12970 D27 0.00003 0.00110 0.00000 0.01846 0.01817 0.01820 D28 0.00000 -0.00088 0.00000 -0.01543 -0.01514 -0.01515 D29 -3.14159 -0.00042 0.00000 -0.00912 -0.00884 3.13276 Item Value Threshold Converged? Maximum Force 0.044611 0.000450 NO RMS Force 0.012415 0.000300 NO Maximum Displacement 0.671381 0.001800 NO RMS Displacement 0.196832 0.001200 NO Predicted change in Energy=-1.939479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628950 0.537349 0.020435 2 6 0 1.208159 -0.928474 0.017796 3 1 0 1.027017 1.086464 -0.832449 4 1 0 0.988024 1.046297 0.911832 5 1 0 1.871769 -1.055650 -0.837922 6 1 0 1.828960 -1.057088 0.901458 7 6 0 -0.884117 0.720266 -0.000323 8 6 0 -1.557688 1.326890 0.949311 9 1 0 -1.391093 0.340031 -0.866947 10 1 0 -2.625892 1.454155 0.907866 11 1 0 -1.074990 1.725321 1.825084 12 6 0 0.230920 -2.097807 -0.001128 13 6 0 0.155456 -2.999937 0.949692 14 1 0 -0.399259 -2.168537 -0.867406 15 1 0 -0.536134 -3.824007 0.909569 16 1 0 0.780254 -2.958727 1.825276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576112 0.000000 3 H 1.089677 2.194471 0.000000 4 H 1.087453 2.178872 1.745180 0.000000 5 H 2.195227 1.090323 2.302670 2.874165 0.000000 6 H 2.181389 1.087563 2.871300 2.265284 1.739907 7 C 1.524224 2.663886 2.116357 2.107899 3.383837 8 C 2.503512 3.688401 3.148519 2.561404 4.542232 9 H 2.215164 3.024564 2.530930 3.053370 3.548948 10 H 3.496007 4.600989 4.062960 3.636861 5.438369 11 H 2.751626 3.939757 3.448051 2.356084 4.848586 12 C 2.665134 1.524039 3.385919 3.360372 2.116294 13 C 3.687832 2.503512 4.542501 4.131176 3.149849 14 H 3.027754 2.214753 3.553944 3.927519 2.529220 15 H 4.601022 3.495988 5.439742 5.103228 4.063929 16 H 3.937372 2.751730 4.846439 4.113122 3.450468 6 7 8 9 10 6 H 0.000000 7 C 3.366450 0.000000 8 C 4.141863 1.312820 0.000000 9 H 3.930387 1.073611 2.073750 0.000000 10 H 5.113912 2.096946 1.076557 2.432276 0.000000 11 H 4.126477 2.092530 1.076441 3.044008 1.822120 12 C 2.109855 3.030651 3.978820 3.053461 4.648020 13 C 2.564684 3.977832 4.653632 4.104556 5.251341 14 H 3.054366 3.054849 4.106145 2.697526 4.607970 15 H 3.639996 4.647517 5.251371 4.607188 5.676803 16 H 2.359969 4.431471 4.959819 4.779605 5.649514 11 12 13 14 15 11 H 0.000000 12 C 4.433595 0.000000 13 C 4.960683 1.312856 0.000000 14 H 4.782076 1.073576 2.073832 0.000000 15 H 5.650096 2.097023 1.076568 2.432479 0.000000 16 H 5.038079 2.092535 1.076438 3.044041 1.822116 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 -0.787981 1.051072 0.109283 2 6 0 0.788129 1.050879 0.106754 3 1 0 -1.151744 1.914706 -0.446782 4 1 0 -1.129191 1.176081 1.134223 5 1 0 1.150918 1.913624 -0.452585 6 1 0 1.136060 1.186779 1.128160 7 6 0 -1.515137 -0.170212 -0.441144 8 6 0 -2.327385 -0.916609 0.270643 9 1 0 -1.348060 -0.387758 -1.479123 10 1 0 -2.839002 -1.768826 -0.142817 11 1 0 -2.520322 -0.717259 1.310719 12 6 0 1.515513 -0.170998 -0.441536 13 6 0 2.326247 -0.917491 0.271943 14 1 0 1.349466 -0.389192 -1.479507 15 1 0 2.837801 -1.770438 -0.140114 16 1 0 2.517757 -0.717560 1.312169 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0991151 1.9778903 1.6670484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 215.7719114974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.680784093 A.U. after 12 cycles Convg = 0.6370D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004885953 0.007917154 0.001917875 2 6 0.003311605 -0.009526751 0.000825737 3 1 0.001374779 -0.003726198 0.001715672 4 1 0.002039483 -0.002216437 -0.002730441 5 1 -0.002201794 0.003781829 0.001466788 6 1 -0.000822598 0.003214493 -0.002126412 7 6 0.008973199 -0.010508647 -0.002100931 8 6 -0.004705512 0.002502235 0.004495167 9 1 -0.001929295 -0.000846652 -0.000534626 10 1 0.002357327 -0.000092499 -0.001497730 11 1 -0.000015124 -0.001156056 -0.001045623 12 6 -0.000648508 0.013867960 -0.001766660 13 6 -0.001706106 -0.005025376 0.004482539 14 1 -0.002007025 -0.000695451 -0.000532496 15 1 0.001664024 0.001677502 -0.001513777 16 1 -0.000798503 0.000832894 -0.001055083 ------------------------------------------------------------------- Cartesian Forces: Max 0.013867960 RMS 0.004038589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016059972 RMS 0.003904876 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.94D-02 R= 5.64D-01 SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0328D+00 Trust test= 5.64D-01 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00241 0.00577 0.01427 0.01437 Eigenvalues --- 0.03067 0.03069 0.03069 0.03070 0.03504 Eigenvalues --- 0.03531 0.05285 0.05472 0.10247 0.10598 Eigenvalues --- 0.13391 0.13415 0.15780 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16011 0.21858 0.22001 Eigenvalues --- 0.22047 0.25629 0.27892 0.28519 0.30538 Eigenvalues --- 0.31347 0.31348 0.31350 0.33156 0.33720 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.39908 Eigenvalues --- 0.60481 0.61345 RFO step: Lambda=-2.65614471D-03 EMin= 2.36823977D-03 Quartic linear search produced a step of -0.20581. Iteration 1 RMS(Cart)= 0.07343991 RMS(Int)= 0.00181813 Iteration 2 RMS(Cart)= 0.00311909 RMS(Int)= 0.00016068 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00016067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97842 -0.00874 -0.02406 0.01360 -0.01046 2.96796 R2 2.05919 -0.00272 0.01263 -0.02570 -0.01307 2.04612 R3 2.05499 -0.00260 0.01349 -0.02670 -0.01320 2.04178 R4 2.88037 -0.00585 0.00614 -0.02525 -0.01911 2.86125 R5 2.06041 -0.00293 0.01237 -0.02584 -0.01348 2.04693 R6 2.05520 -0.00258 0.01344 -0.02656 -0.01312 2.04208 R7 2.88002 -0.00593 0.00621 -0.02558 -0.01937 2.86064 R8 2.48087 0.00320 0.00509 -0.00373 0.00137 2.48224 R9 2.02883 0.00164 0.00959 -0.01058 -0.00099 2.02784 R10 2.03440 -0.00229 0.00844 -0.01803 -0.00959 2.02481 R11 2.03418 -0.00129 0.00849 -0.01575 -0.00726 2.02691 R12 2.48094 0.00316 0.00508 -0.00376 0.00132 2.48226 R13 2.02876 0.00165 0.00960 -0.01058 -0.00097 2.02779 R14 2.03442 -0.00230 0.00844 -0.01803 -0.00960 2.02482 R15 2.03417 -0.00129 0.00849 -0.01576 -0.00727 2.02690 A1 1.91039 0.00157 -0.00023 -0.01483 -0.01530 1.89509 A2 1.89156 0.00280 0.00035 0.00532 0.00606 1.89762 A3 2.06734 -0.01606 -0.02458 -0.02683 -0.05144 2.01590 A4 1.85992 -0.00165 0.00589 0.00479 0.01061 1.87053 A5 1.86659 0.00722 0.00968 0.01050 0.01957 1.88616 A6 1.85749 0.00732 0.01085 0.02482 0.03597 1.89346 A7 1.91077 0.00144 -0.00031 -0.01448 -0.01497 1.89580 A8 1.89483 0.00252 0.00296 -0.00053 0.00269 1.89752 A9 2.06911 -0.01589 -0.02495 -0.02665 -0.05174 2.01737 A10 1.85092 -0.00112 0.00361 0.01381 0.01732 1.86823 A11 1.86610 0.00720 0.00979 0.01067 0.01988 1.88597 A12 1.86019 0.00722 0.01100 0.02236 0.03336 1.89355 A13 2.15906 0.00136 -0.00355 0.01002 0.00648 2.16554 A14 2.02333 0.00055 -0.00489 0.01021 0.00532 2.02866 A15 2.10049 -0.00191 0.00851 -0.02013 -0.01162 2.08887 A16 2.13633 -0.00130 0.00112 -0.00787 -0.00676 2.12957 A17 2.12877 -0.00007 0.00269 -0.00403 -0.00135 2.12742 A18 2.01807 0.00137 -0.00381 0.01194 0.00812 2.02619 A19 2.15926 0.00136 -0.00359 0.01007 0.00648 2.16574 A20 2.02301 0.00055 -0.00483 0.01013 0.00531 2.02832 A21 2.10062 -0.00191 0.00848 -0.02011 -0.01162 2.08900 A22 2.13639 -0.00130 0.00111 -0.00789 -0.00678 2.12961 A23 2.12873 -0.00008 0.00270 -0.00406 -0.00137 2.12736 A24 2.01805 0.00138 -0.00381 0.01198 0.00817 2.02622 D1 -0.00215 -0.00016 0.00045 -0.00335 -0.00290 -0.00505 D2 2.01110 0.00068 0.00627 0.00498 0.01105 2.02215 D3 -2.14801 0.00097 0.00560 0.01530 0.02061 -2.12741 D4 -2.02410 -0.00059 -0.00666 -0.00399 -0.01053 -2.03463 D5 -0.01085 0.00024 -0.00084 0.00435 0.00342 -0.00743 D6 2.11322 0.00054 -0.00152 0.01466 0.01298 2.12619 D7 2.14270 -0.00125 -0.00450 -0.02257 -0.02669 2.11601 D8 -2.12724 -0.00042 0.00132 -0.01423 -0.01274 -2.13998 D9 -0.00317 -0.00013 0.00065 -0.00392 -0.00318 -0.00635 D10 2.07778 0.00074 0.00342 0.04929 0.05259 2.13038 D11 -1.09029 0.00074 0.00887 0.05347 0.06235 -1.02794 D12 -2.03881 -0.00273 -0.00652 0.01851 0.01184 -2.02696 D13 1.07630 -0.00274 -0.00107 0.02269 0.02160 1.09791 D14 -0.05586 0.00205 0.01118 0.04021 0.05147 -0.00439 D15 3.05925 0.00204 0.01664 0.04439 0.06123 3.12048 D16 -2.07258 -0.00064 -0.00449 -0.04823 -0.05260 -2.12518 D17 1.09495 -0.00063 -0.00982 -0.05191 -0.06173 1.03322 D18 2.04262 0.00290 0.00573 -0.01815 -0.01224 2.03038 D19 -1.07304 0.00292 0.00040 -0.02183 -0.02137 -1.09441 D20 0.06891 -0.00239 -0.00927 -0.04896 -0.05835 0.01056 D21 -3.04674 -0.00237 -0.01461 -0.05264 -0.06749 -3.11423 D22 3.12932 -0.00076 0.00253 -0.01610 -0.01366 3.11566 D23 -0.01839 -0.00044 0.00379 -0.00881 -0.00511 -0.02350 D24 0.01532 -0.00080 -0.00315 -0.02092 -0.02399 -0.00867 D25 -3.13238 -0.00047 -0.00189 -0.01364 -0.01544 3.13536 D26 -3.12970 0.00078 -0.00244 0.01664 0.01428 -3.11543 D27 0.01820 0.00044 -0.00374 0.00897 0.00531 0.02352 D28 -0.01515 0.00080 0.00312 0.02092 0.02396 0.00881 D29 3.13276 0.00046 0.00182 0.01326 0.01499 -3.13543 Item Value Threshold Converged? Maximum Force 0.016060 0.000450 NO RMS Force 0.003905 0.000300 NO Maximum Displacement 0.278051 0.001800 NO RMS Displacement 0.075340 0.001200 NO Predicted change in Energy=-1.605811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658884 0.545879 0.031896 2 6 0 1.235549 -0.914994 0.027484 3 1 0 1.039685 1.069734 -0.835824 4 1 0 1.030260 1.062759 0.905005 5 1 0 1.866014 -1.035337 -0.845060 6 1 0 1.867730 -1.040932 0.894798 7 6 0 -0.851541 0.650557 0.018249 8 6 0 -1.554594 1.271342 0.937888 9 1 0 -1.351236 0.192893 -0.813833 10 1 0 -2.622126 1.345267 0.883228 11 1 0 -1.092397 1.736051 1.786937 12 6 0 0.205637 -2.024389 0.018858 13 6 0 0.121129 -2.957651 0.939351 14 1 0 -0.475154 -2.032707 -0.810547 15 1 0 -0.607106 -3.741950 0.887978 16 1 0 0.779602 -2.979977 1.785733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570577 0.000000 3 H 1.082761 2.173203 0.000000 4 H 1.080465 2.173407 1.740868 0.000000 5 H 2.174042 1.083191 2.261466 2.857135 0.000000 6 H 2.173448 1.080623 2.852301 2.264283 1.739868 7 C 1.514109 2.609020 2.117046 2.120713 3.312499 8 C 2.499321 3.659755 3.149124 2.593465 4.494467 9 H 2.209171 2.937122 2.546730 3.063102 3.443867 10 H 3.482645 4.552223 4.054616 3.663361 5.366345 11 H 2.750212 3.942468 3.445087 2.395162 4.833239 12 C 2.609958 1.513787 3.316582 3.315983 2.116939 13 C 3.658876 2.499176 4.496089 4.122062 3.150244 14 H 2.940213 2.208638 3.452610 3.845946 2.544996 15 H 4.552041 3.482457 5.369889 5.076070 4.055305 16 H 3.939819 2.750178 4.831186 4.145145 3.447171 6 7 8 9 10 6 H 0.000000 7 C 3.320227 0.000000 8 C 4.130469 1.313543 0.000000 9 H 3.847529 1.073085 2.067108 0.000000 10 H 5.084573 2.089445 1.071483 2.413119 0.000000 11 H 4.155707 2.089155 1.072597 3.035184 1.819196 12 C 2.120616 2.876276 3.847710 2.834354 4.483075 13 C 2.593532 3.848855 4.548894 3.894539 5.103303 14 H 3.062829 2.833456 3.890881 2.391824 4.346155 15 H 3.663380 4.484450 5.102286 4.351192 5.471755 16 H 2.395346 4.354929 4.923518 4.622263 5.576199 11 12 13 14 15 11 H 0.000000 12 C 4.353379 0.000000 13 C 4.921574 1.313555 0.000000 14 H 4.618598 1.073060 2.067176 0.000000 15 H 5.572444 2.089482 1.071490 2.413278 0.000000 16 H 5.073983 2.089122 1.072589 3.035194 1.819210 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 -0.785009 1.076170 0.096318 2 6 0 0.785561 1.076158 0.091478 3 1 0 -1.131873 1.905495 -0.507234 4 1 0 -1.128770 1.250472 1.105700 5 1 0 1.129563 1.902549 -0.518476 6 1 0 1.135486 1.257978 1.097579 7 6 0 -1.438526 -0.187487 -0.421960 8 6 0 -2.274533 -0.922828 0.275006 9 1 0 -1.197069 -0.467549 -1.429321 10 1 0 -2.736370 -1.799305 -0.133125 11 1 0 -2.536346 -0.679024 1.286182 12 6 0 1.437749 -0.189629 -0.422316 13 6 0 2.274360 -0.922630 0.276409 14 1 0 1.194747 -0.473389 -1.428242 15 1 0 2.735383 -1.800841 -0.128925 16 1 0 2.537635 -0.674912 1.286245 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0000949 2.0931029 1.7297335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8873891353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.682721196 A.U. after 11 cycles Convg = 0.8949D-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 -0.003894475 -0.000098851 -0.000646406 2 6 -0.002102274 -0.002663570 -0.000755329 3 1 0.001284433 0.001121326 -0.001363945 4 1 0.000877018 0.001234904 0.001215176 5 1 0.001383236 0.000156862 -0.001300698 6 1 0.001364437 -0.000255227 0.001230534 7 6 0.004179609 -0.002719326 0.000410881 8 6 -0.001503104 0.001163670 0.001125592 9 1 -0.000859294 0.000273921 -0.001627710 10 1 -0.001515600 -0.000334679 -0.000263914 11 1 0.000849439 0.000576540 0.001134848 12 6 0.001016553 0.004857801 0.000461558 13 6 -0.000275928 -0.001875729 0.001103931 14 1 -0.000490357 -0.000812963 -0.001604703 15 1 -0.001336188 -0.000781796 -0.000257342 16 1 0.001022494 0.000157118 0.001137528 ------------------------------------------------------------------- Cartesian Forces: Max 0.004857801 RMS 0.001577485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003223135 RMS 0.001039258 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.94D-03 DEPred=-1.61D-03 R= 1.21D+00 SS= 1.41D+00 RLast= 2.11D-01 DXNew= 8.4853D-01 6.3281D-01 Trust test= 1.21D+00 RLast= 2.11D-01 DXMaxT set to 6.33D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00247 0.00577 0.01414 0.01422 Eigenvalues --- 0.03068 0.03069 0.03069 0.03121 0.03816 Eigenvalues --- 0.03911 0.05398 0.05480 0.09720 0.09980 Eigenvalues --- 0.13095 0.13104 0.15767 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.21320 0.22000 Eigenvalues --- 0.22026 0.24079 0.27932 0.28519 0.31346 Eigenvalues --- 0.31348 0.31349 0.32165 0.33486 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.34676 0.37100 Eigenvalues --- 0.60481 0.61011 RFO step: Lambda=-6.78864246D-04 EMin= 2.36821482D-03 Quartic linear search produced a step of 0.00192. Iteration 1 RMS(Cart)= 0.09960306 RMS(Int)= 0.00294672 Iteration 2 RMS(Cart)= 0.00446936 RMS(Int)= 0.00002414 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00002300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96796 0.00135 -0.00002 0.00097 0.00095 2.96891 R2 2.04612 0.00209 -0.00003 0.00692 0.00689 2.05302 R3 2.04178 0.00187 -0.00003 0.00634 0.00632 2.04810 R4 2.86125 -0.00123 -0.00004 -0.00479 -0.00483 2.85643 R5 2.04693 0.00184 -0.00003 0.00609 0.00606 2.05300 R6 2.04208 0.00182 -0.00003 0.00616 0.00614 2.04822 R7 2.86064 -0.00109 -0.00004 -0.00435 -0.00438 2.85626 R8 2.48224 0.00322 0.00000 0.00585 0.00585 2.48809 R9 2.02784 0.00155 0.00000 0.00538 0.00538 2.03322 R10 2.02481 0.00150 -0.00002 0.00456 0.00454 2.02935 R11 2.02691 0.00151 -0.00001 0.00476 0.00475 2.03166 R12 2.48226 0.00320 0.00000 0.00581 0.00582 2.48808 R13 2.02779 0.00156 0.00000 0.00542 0.00542 2.03321 R14 2.02482 0.00149 -0.00002 0.00454 0.00452 2.02934 R15 2.02690 0.00152 -0.00001 0.00478 0.00477 2.03167 A1 1.89509 0.00064 -0.00003 0.00398 0.00399 1.89908 A2 1.89762 0.00044 0.00001 -0.00045 -0.00044 1.89718 A3 2.01590 -0.00207 -0.00010 -0.01436 -0.01445 2.00145 A4 1.87053 -0.00055 0.00002 -0.00310 -0.00310 1.86742 A5 1.88616 0.00094 0.00004 0.01005 0.01009 1.89625 A6 1.89346 0.00067 0.00007 0.00449 0.00452 1.89797 A7 1.89580 0.00061 -0.00003 0.00356 0.00358 1.89938 A8 1.89752 0.00048 0.00001 -0.00065 -0.00067 1.89686 A9 2.01737 -0.00227 -0.00010 -0.01576 -0.01586 2.00151 A10 1.86823 -0.00046 0.00003 -0.00080 -0.00080 1.86743 A11 1.88597 0.00105 0.00004 0.01068 0.01072 1.89670 A12 1.89355 0.00069 0.00006 0.00392 0.00393 1.89748 A13 2.16554 0.00094 0.00001 0.00417 0.00413 2.16967 A14 2.02866 -0.00023 0.00001 -0.00077 -0.00081 2.02785 A15 2.08887 -0.00071 -0.00002 -0.00367 -0.00374 2.08512 A16 2.12957 -0.00037 -0.00001 -0.00259 -0.00261 2.12697 A17 2.12742 -0.00004 0.00000 -0.00009 -0.00010 2.12732 A18 2.02619 0.00041 0.00002 0.00269 0.00270 2.02889 A19 2.16574 0.00090 0.00001 0.00397 0.00394 2.16968 A20 2.02832 -0.00016 0.00001 -0.00037 -0.00041 2.02791 A21 2.08900 -0.00074 -0.00002 -0.00387 -0.00394 2.08506 A22 2.12961 -0.00038 -0.00001 -0.00264 -0.00266 2.12695 A23 2.12736 -0.00003 0.00000 -0.00004 -0.00005 2.12731 A24 2.02622 0.00041 0.00002 0.00269 0.00270 2.02892 D1 -0.00505 -0.00007 -0.00001 -0.00461 -0.00462 -0.00966 D2 2.02215 -0.00002 0.00002 -0.00399 -0.00398 2.01817 D3 -2.12741 -0.00034 0.00004 -0.01042 -0.01037 -2.13778 D4 -2.03463 -0.00001 -0.00002 -0.00286 -0.00286 -2.03749 D5 -0.00743 0.00004 0.00001 -0.00223 -0.00223 -0.00966 D6 2.12619 -0.00028 0.00002 -0.00866 -0.00862 2.11758 D7 2.11601 0.00023 -0.00005 0.00167 0.00161 2.11762 D8 -2.13998 0.00027 -0.00002 0.00229 0.00224 -2.13774 D9 -0.00635 -0.00004 -0.00001 -0.00414 -0.00415 -0.01050 D10 2.13038 -0.00034 0.00010 -0.10099 -0.10088 2.02950 D11 -1.02794 -0.00060 0.00012 -0.11977 -0.11965 -1.14759 D12 -2.02696 -0.00019 0.00002 -0.09791 -0.09791 -2.12487 D13 1.09791 -0.00046 0.00004 -0.11668 -0.11668 0.98123 D14 -0.00439 0.00002 0.00010 -0.09388 -0.09375 -0.09815 D15 3.12048 -0.00025 0.00012 -0.11265 -0.11252 3.00795 D16 -2.12518 0.00031 -0.00010 0.09655 0.09642 -2.02876 D17 1.03322 0.00058 -0.00012 0.11507 0.11495 1.14817 D18 2.03038 0.00027 -0.00002 0.09447 0.09447 2.12485 D19 -1.09441 0.00053 -0.00004 0.11300 0.11300 -0.98141 D20 0.01056 -0.00010 -0.00011 0.08772 0.08758 0.09814 D21 -3.11423 0.00016 -0.00013 0.10625 0.10611 -3.00812 D22 3.11566 0.00010 -0.00003 -0.00341 -0.00343 3.11223 D23 -0.02350 -0.00015 -0.00001 -0.01090 -0.01090 -0.03440 D24 -0.00867 0.00038 -0.00005 0.01594 0.01589 0.00722 D25 3.13536 0.00012 -0.00003 0.00845 0.00841 -3.13941 D26 -3.11543 -0.00011 0.00003 0.00311 0.00312 -3.11231 D27 0.02352 0.00015 0.00001 0.01074 0.01073 0.03425 D28 0.00881 -0.00038 0.00005 -0.01599 -0.01594 -0.00713 D29 -3.13543 -0.00012 0.00003 -0.00836 -0.00832 3.13943 Item Value Threshold Converged? Maximum Force 0.003223 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.379375 0.001800 NO RMS Displacement 0.100040 0.001200 NO Predicted change in Energy=-3.837064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680143 0.554251 0.000638 2 6 0 1.256282 -0.907367 -0.004995 3 1 0 1.056540 1.082491 -0.870897 4 1 0 1.058339 1.073477 0.873573 5 1 0 1.881765 -1.034262 -0.884160 6 1 0 1.897112 -1.031281 0.860313 7 6 0 -0.829111 0.637609 0.001816 8 6 0 -1.543067 1.155798 0.979204 9 1 0 -1.325586 0.271074 -0.879545 10 1 0 -2.613839 1.218938 0.927290 11 1 0 -1.087331 1.535295 1.875946 12 6 0 0.210047 -1.998148 0.006079 13 6 0 0.053345 -2.866390 0.983382 14 1 0 -0.413533 -2.066926 -0.868014 15 1 0 -0.686916 -3.643062 0.938462 16 1 0 0.656145 -2.834950 1.873051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571081 0.000000 3 H 1.086409 2.179271 0.000000 4 H 1.083810 2.175961 1.744494 0.000000 5 H 2.179481 1.086398 2.271963 2.865348 0.000000 6 H 2.175768 1.083871 2.858616 2.265772 1.744543 7 C 1.511555 2.595354 2.124907 2.124243 3.305897 8 C 2.502421 3.614091 3.191583 2.604851 4.471907 9 H 2.208588 2.969782 2.516544 3.066002 3.462806 10 H 3.485802 4.513111 4.089471 3.675451 5.344971 11 H 2.757389 3.872604 3.513738 2.412867 4.799618 12 C 2.595334 1.511467 3.313001 3.302578 2.125145 13 C 3.613786 2.502343 4.476429 4.067508 3.191790 14 H 2.970060 2.208543 3.475623 3.880936 2.516953 15 H 4.512849 3.485708 5.352035 5.029500 4.089732 16 H 3.872104 2.757317 4.799574 4.054198 3.513806 6 7 8 9 10 6 H 0.000000 7 C 3.309759 0.000000 8 C 4.078269 1.316639 0.000000 9 H 3.887032 1.075933 2.070019 0.000000 10 H 5.041494 2.092773 1.073888 2.413026 0.000000 11 H 4.065184 2.094010 1.075109 3.041011 1.824899 12 C 2.123850 2.833210 3.737346 2.879560 4.378654 13 C 2.604275 3.744357 4.327418 3.900721 4.879234 14 H 3.065740 2.871205 3.882526 2.509625 4.342967 15 H 3.674876 4.384252 4.874804 4.362741 5.229934 16 H 2.412231 4.214993 4.643443 4.599068 5.293512 11 12 13 14 15 11 H 0.000000 12 C 4.202953 0.000000 13 C 4.633858 1.316633 0.000000 14 H 4.578134 1.075928 2.069972 0.000000 15 H 5.277745 2.092755 1.073883 2.412944 0.000000 16 H 4.705184 2.093998 1.075112 3.040971 1.824915 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 -0.785205 1.102170 0.129283 2 6 0 0.785856 1.102733 0.121396 3 1 0 -1.138647 1.958427 -0.438332 4 1 0 -1.127627 1.234845 1.148983 5 1 0 1.133227 1.953608 -0.457921 6 1 0 1.138085 1.245509 1.136446 7 6 0 -1.418628 -0.147953 -0.437081 8 6 0 -2.162258 -0.983341 0.257671 9 1 0 -1.261738 -0.326129 -1.486495 10 1 0 -2.615433 -1.847092 -0.191552 11 1 0 -2.346187 -0.841675 1.307414 12 6 0 1.414578 -0.152737 -0.438100 13 6 0 2.165159 -0.980667 0.258091 14 1 0 1.247836 -0.341804 -1.484079 15 1 0 2.614498 -1.848774 -0.186553 16 1 0 2.358977 -0.828142 1.304531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6317372 2.2343807 1.7996669 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.7283201594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.682971573 A.U. after 12 cycles Convg = 0.4499D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000809872 0.001646695 0.000086132 2 6 0.000616946 -0.001734616 0.000093137 3 1 -0.000404670 -0.000228255 0.000641681 4 1 -0.000310211 -0.000051290 -0.000392438 5 1 -0.000514014 -0.000156998 0.000598570 6 1 -0.000181758 -0.000121017 -0.000483240 7 6 -0.000068464 0.002350994 0.000214062 8 6 0.000114706 -0.000618486 -0.000379771 9 1 0.000150433 -0.000305073 0.000341993 10 1 0.000357688 -0.000423868 0.000083624 11 1 -0.000025121 0.000094847 -0.000567247 12 6 0.001463986 -0.001762232 0.000219296 13 6 -0.000326732 0.000525509 -0.000360767 14 1 -0.000076408 0.000323768 0.000376901 15 1 -0.000026628 0.000552138 0.000087912 16 1 0.000040118 -0.000092116 -0.000559844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350994 RMS 0.000681261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002658949 RMS 0.000496150 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.50D-04 DEPred=-3.84D-04 R= 6.53D-01 SS= 1.41D+00 RLast= 3.67D-01 DXNew= 1.0643D+00 1.1010D+00 Trust test= 6.53D-01 RLast= 3.67D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00320 0.00576 0.01413 0.01671 Eigenvalues --- 0.03060 0.03069 0.03069 0.03178 0.03896 Eigenvalues --- 0.04036 0.05406 0.05510 0.09578 0.09775 Eigenvalues --- 0.12986 0.13016 0.14391 0.15994 0.16000 Eigenvalues --- 0.16000 0.16008 0.16039 0.18719 0.22002 Eigenvalues --- 0.22004 0.23142 0.27678 0.28519 0.31346 Eigenvalues --- 0.31348 0.31353 0.32437 0.33687 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.36385 0.37587 Eigenvalues --- 0.60481 0.62573 RFO step: Lambda=-8.55470959D-05 EMin= 2.36774983D-03 Quartic linear search produced a step of -0.21305. Iteration 1 RMS(Cart)= 0.01219677 RMS(Int)= 0.00012775 Iteration 2 RMS(Cart)= 0.00012772 RMS(Int)= 0.00002060 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96891 0.00266 -0.00020 0.00860 0.00839 2.97731 R2 2.05302 -0.00077 -0.00147 -0.00078 -0.00225 2.05077 R3 2.04810 -0.00045 -0.00135 -0.00027 -0.00161 2.04649 R4 2.85643 -0.00047 0.00103 -0.00432 -0.00329 2.85314 R5 2.05300 -0.00076 -0.00129 -0.00108 -0.00237 2.05062 R6 2.04822 -0.00048 -0.00131 -0.00040 -0.00171 2.04651 R7 2.85626 -0.00042 0.00093 -0.00403 -0.00309 2.85317 R8 2.48809 -0.00126 -0.00125 0.00020 -0.00105 2.48704 R9 2.03322 -0.00025 -0.00115 0.00069 -0.00046 2.03276 R10 2.02935 -0.00039 -0.00097 -0.00020 -0.00116 2.02819 R11 2.03166 -0.00045 -0.00101 -0.00018 -0.00120 2.03047 R12 2.48808 -0.00123 -0.00124 0.00022 -0.00102 2.48706 R13 2.03321 -0.00028 -0.00115 0.00062 -0.00054 2.03267 R14 2.02934 -0.00038 -0.00096 -0.00020 -0.00117 2.02818 R15 2.03167 -0.00044 -0.00102 -0.00016 -0.00118 2.03049 A1 1.89908 -0.00010 -0.00085 0.00007 -0.00079 1.89830 A2 1.89718 0.00009 0.00009 0.00214 0.00223 1.89941 A3 2.00145 0.00057 0.00308 -0.00360 -0.00053 2.00092 A4 1.86742 0.00002 0.00066 -0.00142 -0.00075 1.86667 A5 1.89625 -0.00034 -0.00215 0.00100 -0.00115 1.89510 A6 1.89797 -0.00027 -0.00096 0.00190 0.00095 1.89892 A7 1.89938 -0.00007 -0.00076 0.00004 -0.00073 1.89865 A8 1.89686 0.00009 0.00014 0.00175 0.00190 1.89876 A9 2.00151 0.00052 0.00338 -0.00424 -0.00086 2.00065 A10 1.86743 0.00000 0.00017 -0.00037 -0.00019 1.86724 A11 1.89670 -0.00032 -0.00228 0.00134 -0.00094 1.89575 A12 1.89748 -0.00025 -0.00084 0.00168 0.00086 1.89834 A13 2.16967 0.00041 -0.00088 0.00370 0.00275 2.17242 A14 2.02785 -0.00026 0.00017 -0.00062 -0.00052 2.02733 A15 2.08512 -0.00013 0.00080 -0.00249 -0.00176 2.08337 A16 2.12697 -0.00005 0.00056 -0.00155 -0.00099 2.12597 A17 2.12732 -0.00014 0.00002 -0.00093 -0.00091 2.12641 A18 2.02889 0.00018 -0.00057 0.00246 0.00189 2.03078 A19 2.16968 0.00038 -0.00084 0.00353 0.00262 2.17230 A20 2.02791 -0.00024 0.00009 -0.00040 -0.00038 2.02753 A21 2.08506 -0.00013 0.00084 -0.00254 -0.00177 2.08329 A22 2.12695 -0.00005 0.00057 -0.00158 -0.00101 2.12594 A23 2.12731 -0.00013 0.00001 -0.00087 -0.00086 2.12645 A24 2.02892 0.00017 -0.00058 0.00243 0.00185 2.03077 D1 -0.00966 -0.00003 0.00098 -0.00714 -0.00616 -0.01582 D2 2.01817 -0.00002 0.00085 -0.00660 -0.00575 2.01242 D3 -2.13778 0.00008 0.00221 -0.00600 -0.00380 -2.14158 D4 -2.03749 -0.00005 0.00061 -0.00667 -0.00606 -2.04355 D5 -0.00966 -0.00004 0.00047 -0.00612 -0.00565 -0.01531 D6 2.11758 0.00007 0.00184 -0.00553 -0.00369 2.11388 D7 2.11762 -0.00016 -0.00034 -0.00827 -0.00861 2.10901 D8 -2.13774 -0.00015 -0.00048 -0.00772 -0.00820 -2.14593 D9 -0.01050 -0.00004 0.00088 -0.00712 -0.00624 -0.01674 D10 2.02950 -0.00005 0.02149 -0.02233 -0.00085 2.02865 D11 -1.14759 0.00040 0.02549 -0.00293 0.02256 -1.12503 D12 -2.12487 -0.00005 0.02086 -0.02395 -0.00309 -2.12796 D13 0.98123 0.00041 0.02486 -0.00455 0.02032 1.00155 D14 -0.09815 -0.00035 0.01997 -0.02406 -0.00410 -0.10224 D15 3.00795 0.00010 0.02397 -0.00466 0.01932 3.02727 D16 -2.02876 0.00005 -0.02054 0.01920 -0.00133 -2.03009 D17 1.14817 -0.00040 -0.02449 -0.00008 -0.02457 1.12360 D18 2.12485 0.00004 -0.02013 0.02104 0.00092 2.12577 D19 -0.98141 -0.00041 -0.02407 0.00176 -0.02232 -1.00373 D20 0.09814 0.00034 -0.01866 0.01984 0.00119 0.09933 D21 -3.00812 -0.00011 -0.02261 0.00056 -0.02205 -3.03017 D22 3.11223 0.00057 0.00073 0.02040 0.02113 3.13336 D23 -0.03440 0.00051 0.00232 0.01638 0.01870 -0.01571 D24 0.00722 0.00011 -0.00339 0.00036 -0.00302 0.00421 D25 -3.13941 0.00005 -0.00179 -0.00366 -0.00544 3.13833 D26 -3.11231 -0.00057 -0.00067 -0.02040 -0.02106 -3.13336 D27 0.03425 -0.00051 -0.00229 -0.01636 -0.01864 0.01561 D28 -0.00713 -0.00011 0.00340 -0.00048 0.00291 -0.00422 D29 3.13943 -0.00005 0.00177 0.00355 0.00532 -3.13844 Item Value Threshold Converged? Maximum Force 0.002659 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.037028 0.001800 NO RMS Displacement 0.012179 0.001200 NO Predicted change in Energy=-6.387895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682370 0.557370 0.003640 2 6 0 1.258874 -0.908866 -0.004574 3 1 0 1.060340 1.085959 -0.865516 4 1 0 1.058481 1.075914 0.876822 5 1 0 1.879439 -1.035401 -0.885721 6 1 0 1.902976 -1.035279 0.856800 7 6 0 -0.825113 0.641170 -0.000253 8 6 0 -1.545114 1.154773 0.974369 9 1 0 -1.319112 0.257746 -0.875504 10 1 0 -2.616253 1.199344 0.923493 11 1 0 -1.093296 1.546152 1.867219 12 6 0 0.211929 -1.996680 0.007947 13 6 0 0.054329 -2.867472 0.982105 14 1 0 -0.428759 -2.048406 -0.854522 15 1 0 -0.700710 -3.629250 0.943251 16 1 0 0.669955 -2.850528 1.862585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575522 0.000000 3 H 1.085219 2.181734 0.000000 4 H 1.082956 2.180910 1.742367 0.000000 5 H 2.181939 1.085142 2.274094 2.870223 0.000000 6 H 2.180433 1.082965 2.859381 2.273919 1.742680 7 C 1.509815 2.597235 2.121662 2.122779 3.302960 8 C 2.502178 3.616529 3.190345 2.606616 4.470388 9 H 2.206490 2.960661 2.519489 3.064799 3.450082 10 H 3.484132 4.508044 4.090323 3.677103 5.336534 11 H 2.757464 3.881163 3.509667 2.414986 4.804191 12 C 2.597019 1.509831 3.314424 3.303397 2.122096 13 C 3.616818 2.502119 4.478324 4.070590 3.190029 14 H 2.959919 2.206596 3.470127 3.869213 2.520899 15 H 4.508167 3.484083 5.348470 5.023718 4.090277 16 H 3.881958 2.757383 4.805296 4.066894 3.508664 6 7 8 9 10 6 H 0.000000 7 C 3.314738 0.000000 8 C 4.086499 1.316085 0.000000 9 H 3.880031 1.075692 2.068276 0.000000 10 H 5.041965 2.091184 1.073272 2.409475 0.000000 11 H 4.081957 2.092455 1.074476 3.038669 1.824909 12 C 2.122377 2.834392 3.735349 2.864788 4.364792 13 C 2.605787 3.748202 4.328595 3.886392 4.865639 14 H 3.064643 2.849682 3.853758 2.472146 4.300506 15 H 3.676322 4.375176 4.858072 4.335785 5.194711 16 H 2.413933 4.230525 4.662391 4.595094 5.299294 11 12 13 14 15 11 H 0.000000 12 C 4.208583 0.000000 13 C 4.645487 1.316093 0.000000 14 H 4.557448 1.075644 2.068199 0.000000 15 H 5.271872 2.091169 1.073266 2.409360 0.000000 16 H 4.737074 2.092493 1.074489 3.038626 1.824913 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 -0.787419 1.102961 0.129478 2 6 0 0.788053 1.103814 0.116956 3 1 0 -1.141495 1.957239 -0.438448 4 1 0 -1.128910 1.237624 1.148322 5 1 0 1.132367 1.949173 -0.469858 6 1 0 1.144859 1.254429 1.128301 7 6 0 -1.420823 -0.145952 -0.434932 8 6 0 -2.161397 -0.984243 0.258535 9 1 0 -1.248390 -0.334461 -1.479845 10 1 0 -2.597650 -1.856941 -0.188674 11 1 0 -2.356729 -0.836062 1.304664 12 6 0 1.413557 -0.153947 -0.436551 13 6 0 2.167195 -0.979092 0.258623 14 1 0 1.223609 -0.360930 -1.474861 15 1 0 2.597055 -1.858907 -0.180748 16 1 0 2.380282 -0.812413 1.298498 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6334800 2.2348279 1.7985270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.7674453445 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683020729 A.U. after 10 cycles Convg = 0.5448D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070748 0.000569159 -0.000239497 2 6 0.000224045 -0.000412133 -0.000270560 3 1 0.000276122 -0.000084095 -0.000095430 4 1 0.000035166 -0.000142984 0.000262974 5 1 0.000084117 0.000161172 -0.000176264 6 1 0.000114973 0.000165456 0.000129253 7 6 -0.000832763 -0.000150122 0.000533422 8 6 0.000344106 -0.000297500 -0.000310061 9 1 0.000135476 0.000228646 -0.000109618 10 1 -0.000038398 0.000171104 -0.000013407 11 1 -0.000017020 0.000110756 0.000007175 12 6 -0.000737872 -0.000453696 0.000656883 13 6 0.000055928 0.000455094 -0.000294378 14 1 0.000276976 -0.000069593 -0.000077316 15 1 0.000089370 -0.000155461 -0.000015168 16 1 0.000060524 -0.000095803 0.000011993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832763 RMS 0.000289599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000681158 RMS 0.000208450 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.92D-05 DEPred=-6.39D-05 R= 7.70D-01 SS= 1.41D+00 RLast= 7.13D-02 DXNew= 1.7899D+00 2.1395D-01 Trust test= 7.70D-01 RLast= 7.13D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00329 0.00543 0.01410 0.02004 Eigenvalues --- 0.02989 0.03069 0.03069 0.03475 0.03901 Eigenvalues --- 0.04122 0.05419 0.05522 0.09569 0.09720 Eigenvalues --- 0.12964 0.13013 0.15514 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.20271 0.22001 Eigenvalues --- 0.22002 0.23898 0.27753 0.28519 0.31339 Eigenvalues --- 0.31348 0.31350 0.32527 0.33319 0.33874 Eigenvalues --- 0.33875 0.33875 0.33881 0.35647 0.38393 Eigenvalues --- 0.60481 0.62392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.84268596D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81792 0.18208 Iteration 1 RMS(Cart)= 0.01024974 RMS(Int)= 0.00002736 Iteration 2 RMS(Cart)= 0.00004357 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97731 0.00044 -0.00153 0.00305 0.00153 2.97883 R2 2.05077 0.00013 0.00041 -0.00025 0.00016 2.05093 R3 2.04649 0.00016 0.00029 0.00004 0.00034 2.04683 R4 2.85314 0.00041 0.00060 0.00030 0.00090 2.85403 R5 2.05062 0.00017 0.00043 -0.00018 0.00025 2.05088 R6 2.04651 0.00015 0.00031 0.00001 0.00032 2.04683 R7 2.85317 0.00041 0.00056 0.00035 0.00091 2.85408 R8 2.48704 -0.00040 0.00019 -0.00082 -0.00063 2.48641 R9 2.03276 -0.00005 0.00008 -0.00015 -0.00006 2.03270 R10 2.02819 0.00005 0.00021 -0.00016 0.00005 2.02824 R11 2.03047 0.00004 0.00022 -0.00019 0.00003 2.03049 R12 2.48706 -0.00038 0.00019 -0.00079 -0.00061 2.48645 R13 2.03267 -0.00010 0.00010 -0.00027 -0.00017 2.03250 R14 2.02818 0.00005 0.00021 -0.00016 0.00005 2.02823 R15 2.03049 0.00004 0.00021 -0.00018 0.00004 2.03053 A1 1.89830 -0.00035 0.00014 -0.00179 -0.00165 1.89664 A2 1.89941 -0.00034 -0.00041 -0.00120 -0.00160 1.89781 A3 2.00092 0.00068 0.00010 0.00195 0.00205 2.00297 A4 1.86667 0.00017 0.00014 0.00027 0.00041 1.86708 A5 1.89510 -0.00005 0.00021 0.00052 0.00074 1.89584 A6 1.89892 -0.00014 -0.00017 0.00015 -0.00002 1.89890 A7 1.89865 -0.00031 0.00013 -0.00138 -0.00125 1.89740 A8 1.89876 -0.00032 -0.00035 -0.00128 -0.00163 1.89713 A9 2.00065 0.00066 0.00016 0.00189 0.00205 2.00270 A10 1.86724 0.00012 0.00004 -0.00016 -0.00012 1.86712 A11 1.89575 -0.00003 0.00017 0.00087 0.00104 1.89679 A12 1.89834 -0.00015 -0.00016 -0.00006 -0.00021 1.89813 A13 2.17242 -0.00008 -0.00050 0.00037 -0.00012 2.17230 A14 2.02733 -0.00007 0.00009 -0.00068 -0.00058 2.02675 A15 2.08337 0.00015 0.00032 0.00028 0.00061 2.08398 A16 2.12597 0.00006 0.00018 0.00004 0.00022 2.12619 A17 2.12641 0.00002 0.00017 -0.00014 0.00003 2.12644 A18 2.03078 -0.00007 -0.00034 0.00012 -0.00022 2.03055 A19 2.17230 -0.00010 -0.00048 0.00025 -0.00022 2.17209 A20 2.02753 -0.00006 0.00007 -0.00061 -0.00053 2.02700 A21 2.08329 0.00016 0.00032 0.00032 0.00065 2.08395 A22 2.12594 0.00006 0.00018 0.00003 0.00021 2.12616 A23 2.12645 0.00002 0.00016 -0.00009 0.00006 2.12651 A24 2.03077 -0.00008 -0.00034 0.00009 -0.00025 2.03052 D1 -0.01582 -0.00004 0.00112 -0.00955 -0.00843 -0.02425 D2 2.01242 -0.00024 0.00105 -0.01119 -0.01014 2.00227 D3 -2.14158 -0.00022 0.00069 -0.01093 -0.01024 -2.15182 D4 -2.04355 0.00013 0.00110 -0.00824 -0.00714 -2.05069 D5 -0.01531 -0.00007 0.00103 -0.00989 -0.00886 -0.02417 D6 2.11388 -0.00005 0.00067 -0.00962 -0.00895 2.10493 D7 2.10901 0.00010 0.00157 -0.00888 -0.00732 2.10170 D8 -2.14593 -0.00010 0.00149 -0.01053 -0.00903 -2.15497 D9 -0.01674 -0.00008 0.00114 -0.01026 -0.00913 -0.02587 D10 2.02865 0.00008 0.00015 0.00614 0.00629 2.03494 D11 -1.12503 -0.00012 -0.00411 0.00335 -0.00076 -1.12578 D12 -2.12796 0.00006 0.00056 0.00554 0.00610 -2.12186 D13 1.00155 -0.00015 -0.00370 0.00275 -0.00095 1.00060 D14 -0.10224 0.00015 0.00075 0.00623 0.00698 -0.09527 D15 3.02727 -0.00005 -0.00352 0.00344 -0.00007 3.02720 D16 -2.03009 -0.00006 0.00024 -0.00674 -0.00649 -2.03658 D17 1.12360 0.00014 0.00447 -0.00389 0.00058 1.12418 D18 2.12577 -0.00009 -0.00017 -0.00689 -0.00706 2.11871 D19 -1.00373 0.00011 0.00406 -0.00404 0.00002 -1.00371 D20 0.09933 -0.00014 -0.00022 -0.00714 -0.00736 0.09197 D21 -3.03017 0.00006 0.00401 -0.00430 -0.00028 -3.03045 D22 3.13336 -0.00024 -0.00385 -0.00205 -0.00590 3.12746 D23 -0.01571 -0.00002 -0.00340 0.00265 -0.00075 -0.01646 D24 0.00421 -0.00003 0.00055 0.00082 0.00137 0.00558 D25 3.13833 0.00019 0.00099 0.00553 0.00652 -3.13834 D26 -3.13336 0.00024 0.00383 0.00214 0.00598 -3.12738 D27 0.01561 0.00002 0.00339 -0.00258 0.00082 0.01642 D28 -0.00422 0.00003 -0.00053 -0.00079 -0.00132 -0.00554 D29 -3.13844 -0.00018 -0.00097 -0.00552 -0.00649 3.13826 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.032282 0.001800 NO RMS Displacement 0.010250 0.001200 NO Predicted change in Energy=-1.140343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680196 0.556712 0.007536 2 6 0 1.255225 -0.910940 -0.004889 3 1 0 1.063532 1.087377 -0.858104 4 1 0 1.055116 1.069861 0.884631 5 1 0 1.872378 -1.035620 -0.888858 6 1 0 1.903332 -1.037211 0.853709 7 6 0 -0.827457 0.645503 -0.000977 8 6 0 -1.548301 1.163429 0.970277 9 1 0 -1.319197 0.267886 -0.879974 10 1 0 -2.618820 1.216427 0.914157 11 1 0 -1.097764 1.554560 1.863900 12 6 0 0.208984 -2.000037 0.012109 13 6 0 0.061936 -2.875842 0.982985 14 1 0 -0.435423 -2.051483 -0.847487 15 1 0 -0.689210 -3.641562 0.945402 16 1 0 0.685809 -2.862514 1.857727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576330 0.000000 3 H 1.085304 2.181282 0.000000 4 H 1.083135 2.180564 1.742843 0.000000 5 H 2.181821 1.085276 2.272069 2.871625 0.000000 6 H 2.180060 1.083134 2.854724 2.271603 1.742844 7 C 1.510290 2.600018 2.122677 2.123314 3.302062 8 C 2.502234 3.621286 3.189111 2.606506 4.471381 9 H 2.206506 2.963622 2.519809 3.065022 3.447515 10 H 3.484350 4.514262 4.088677 3.676977 5.337925 11 H 2.757341 3.886852 3.506960 2.414290 4.807126 12 C 2.599813 1.510312 3.319585 3.301743 2.123375 13 C 3.621626 2.502134 4.483292 4.069969 3.188716 14 H 2.962829 2.206604 3.478422 3.868427 2.521831 15 H 4.514463 3.484276 5.356081 5.024328 4.088665 16 H 3.887718 2.757212 4.808332 4.067785 3.505598 6 7 8 9 10 6 H 0.000000 7 C 3.319522 0.000000 8 C 4.095141 1.315750 0.000000 9 H 3.885052 1.075657 2.068312 0.000000 10 H 5.052960 2.091030 1.073298 2.409908 0.000000 11 H 4.091985 2.092180 1.074490 3.038652 1.824817 12 C 2.122767 2.841348 3.743481 2.876564 4.376734 13 C 2.605381 3.762854 4.348418 3.906555 4.892633 14 H 3.064733 2.853770 3.857256 2.482254 4.306954 15 H 3.675911 4.392456 4.881250 4.360352 5.227278 16 H 2.412912 4.248639 4.689034 4.616759 5.333729 11 12 13 14 15 11 H 0.000000 12 C 4.215670 0.000000 13 C 4.663623 1.315773 0.000000 14 H 4.560029 1.075551 2.068226 0.000000 15 H 5.292470 2.091027 1.073294 2.409816 0.000000 16 H 4.763583 2.092256 1.074509 3.038604 1.824810 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 -0.787580 1.100175 0.131142 2 6 0 0.788631 1.101392 0.111884 3 1 0 -1.142571 1.957175 -0.432255 4 1 0 -1.123146 1.232131 1.152497 5 1 0 1.128952 1.944676 -0.480466 6 1 0 1.148093 1.258461 1.121485 7 6 0 -1.426145 -0.146475 -0.433725 8 6 0 -2.169918 -0.981615 0.259486 9 1 0 -1.259646 -0.331390 -1.480206 10 1 0 -2.614174 -1.849716 -0.188852 11 1 0 -2.364121 -0.833123 1.305795 12 6 0 1.415175 -0.158852 -0.436087 13 6 0 2.178493 -0.973961 0.259758 14 1 0 1.222265 -0.371951 -1.472516 15 1 0 2.613088 -1.852980 -0.176608 16 1 0 2.399317 -0.797261 1.296378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6598526 2.2194154 1.7908706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.6122286112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683035727 A.U. after 9 cycles Convg = 0.8163D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020213 0.000114193 0.000082560 2 6 0.000044305 -0.000059585 -0.000050626 3 1 0.000104989 0.000005699 -0.000006148 4 1 -0.000093931 -0.000098169 0.000132277 5 1 -0.000091432 -0.000038723 -0.000134137 6 1 0.000097078 0.000095357 -0.000004333 7 6 -0.000115181 -0.000036979 -0.000177576 8 6 0.000100460 0.000113840 -0.000068450 9 1 0.000043451 -0.000059677 -0.000013876 10 1 -0.000030544 0.000021266 0.000035173 11 1 -0.000029505 -0.000073611 0.000081776 12 6 -0.000143930 -0.000038084 0.000032205 13 6 0.000158517 -0.000011507 -0.000063086 14 1 0.000008584 0.000074845 0.000028720 15 1 -0.000005388 -0.000037968 0.000035403 16 1 -0.000067685 0.000029104 0.000090119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177576 RMS 0.000078015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000124426 RMS 0.000055787 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.50D-05 DEPred=-1.14D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 3.42D-02 DXNew= 1.7899D+00 1.0248D-01 Trust test= 1.32D+00 RLast= 3.42D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00238 0.00341 0.01411 0.02084 Eigenvalues --- 0.03069 0.03069 0.03295 0.03829 0.03908 Eigenvalues --- 0.04197 0.05419 0.05695 0.09590 0.10214 Eigenvalues --- 0.13023 0.13096 0.15162 0.15994 0.16000 Eigenvalues --- 0.16000 0.16006 0.16011 0.20073 0.21994 Eigenvalues --- 0.22003 0.24453 0.27765 0.28520 0.31343 Eigenvalues --- 0.31349 0.31357 0.32547 0.33725 0.33871 Eigenvalues --- 0.33875 0.33875 0.33878 0.37881 0.39054 Eigenvalues --- 0.60480 0.64892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.19958166D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32461 -0.39999 0.07538 Iteration 1 RMS(Cart)= 0.03071479 RMS(Int)= 0.00034356 Iteration 2 RMS(Cart)= 0.00061837 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97883 -0.00001 -0.00014 0.00640 0.00626 2.98509 R2 2.05093 0.00004 0.00022 -0.00032 -0.00010 2.05083 R3 2.04683 0.00003 0.00023 0.00016 0.00039 2.04722 R4 2.85403 0.00003 0.00054 -0.00041 0.00013 2.85416 R5 2.05088 0.00006 0.00026 -0.00019 0.00007 2.05094 R6 2.04683 0.00004 0.00023 0.00015 0.00038 2.04721 R7 2.85408 0.00002 0.00053 -0.00030 0.00022 2.85430 R8 2.48641 0.00004 -0.00013 -0.00108 -0.00121 2.48520 R9 2.03270 0.00001 0.00001 0.00004 0.00005 2.03275 R10 2.02824 0.00003 0.00010 -0.00017 -0.00006 2.02818 R11 2.03049 0.00003 0.00010 -0.00019 -0.00009 2.03040 R12 2.48645 0.00005 -0.00012 -0.00099 -0.00111 2.48534 R13 2.03250 -0.00003 -0.00002 -0.00038 -0.00040 2.03210 R14 2.02823 0.00003 0.00011 -0.00016 -0.00006 2.02817 R15 2.03053 0.00003 0.00010 -0.00014 -0.00004 2.03049 A1 1.89664 -0.00003 -0.00048 -0.00357 -0.00405 1.89260 A2 1.89781 -0.00006 -0.00069 -0.00219 -0.00289 1.89492 A3 2.00297 0.00004 0.00070 0.00191 0.00261 2.00558 A4 1.86708 0.00005 0.00019 0.00122 0.00140 1.86848 A5 1.89584 -0.00002 0.00033 0.00109 0.00142 1.89726 A6 1.89890 0.00002 -0.00008 0.00153 0.00146 1.90036 A7 1.89740 0.00000 -0.00035 -0.00198 -0.00234 1.89506 A8 1.89713 -0.00007 -0.00067 -0.00309 -0.00376 1.89336 A9 2.00270 0.00003 0.00073 0.00165 0.00238 2.00508 A10 1.86712 0.00003 -0.00003 0.00039 0.00036 1.86748 A11 1.89679 0.00000 0.00041 0.00265 0.00306 1.89985 A12 1.89813 0.00001 -0.00013 0.00032 0.00019 1.89831 A13 2.17230 -0.00008 -0.00025 0.00082 0.00057 2.17287 A14 2.02675 -0.00002 -0.00015 -0.00151 -0.00166 2.02509 A15 2.08398 0.00010 0.00033 0.00067 0.00100 2.08497 A16 2.12619 0.00003 0.00015 -0.00004 0.00010 2.12629 A17 2.12644 0.00002 0.00008 -0.00020 -0.00012 2.12632 A18 2.03055 -0.00005 -0.00021 0.00024 0.00002 2.03058 A19 2.17209 -0.00011 -0.00027 0.00040 0.00013 2.17221 A20 2.02700 0.00000 -0.00014 -0.00117 -0.00132 2.02568 A21 2.08395 0.00011 0.00035 0.00075 0.00109 2.08504 A22 2.12616 0.00003 0.00015 -0.00008 0.00006 2.12622 A23 2.12651 0.00003 0.00008 -0.00005 0.00003 2.12654 A24 2.03052 -0.00006 -0.00022 0.00014 -0.00009 2.03043 D1 -0.02425 -0.00008 -0.00227 -0.04264 -0.04491 -0.06916 D2 2.00227 -0.00008 -0.00286 -0.04493 -0.04778 1.95450 D3 -2.15182 -0.00010 -0.00304 -0.04572 -0.04875 -2.20056 D4 -2.05069 -0.00009 -0.00186 -0.04096 -0.04283 -2.09352 D5 -0.02417 -0.00009 -0.00245 -0.04324 -0.04569 -0.06986 D6 2.10493 -0.00011 -0.00263 -0.04403 -0.04666 2.05827 D7 2.10170 -0.00010 -0.00173 -0.04260 -0.04433 2.05736 D8 -2.15497 -0.00010 -0.00231 -0.04489 -0.04720 -2.20217 D9 -0.02587 -0.00012 -0.00249 -0.04568 -0.04817 -0.07404 D10 2.03494 -0.00001 0.00211 0.00012 0.00223 2.03716 D11 -1.12578 -0.00001 -0.00195 -0.00113 -0.00308 -1.12886 D12 -2.12186 -0.00004 0.00221 -0.00238 -0.00016 -2.12203 D13 1.00060 -0.00003 -0.00184 -0.00363 -0.00547 0.99513 D14 -0.09527 0.00002 0.00257 0.00049 0.00306 -0.09220 D15 3.02720 0.00003 -0.00148 -0.00076 -0.00224 3.02496 D16 -2.03658 0.00003 -0.00201 -0.00283 -0.00483 -2.04141 D17 1.12418 0.00003 0.00204 -0.00163 0.00041 1.12459 D18 2.11871 0.00001 -0.00236 -0.00339 -0.00575 2.11296 D19 -1.00371 0.00001 0.00169 -0.00219 -0.00050 -1.00422 D20 0.09197 -0.00003 -0.00248 -0.00547 -0.00795 0.08403 D21 -3.03045 -0.00004 0.00157 -0.00427 -0.00270 -3.03315 D22 3.12746 0.00000 -0.00351 0.00006 -0.00345 3.12401 D23 -0.01646 -0.00009 -0.00165 0.00247 0.00081 -0.01565 D24 0.00558 0.00000 0.00067 0.00138 0.00205 0.00763 D25 -3.13834 -0.00009 0.00253 0.00378 0.00631 -3.13203 D26 -3.12738 0.00000 0.00353 0.00008 0.00361 -3.12378 D27 0.01642 0.00009 0.00167 -0.00247 -0.00080 0.01562 D28 -0.00554 0.00000 -0.00065 -0.00118 -0.00183 -0.00737 D29 3.13826 0.00009 -0.00251 -0.00373 -0.00624 3.13203 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.082678 0.001800 NO RMS Displacement 0.030766 0.001200 NO Predicted change in Energy=-2.092763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681105 0.557438 0.019902 2 6 0 1.247806 -0.916649 -0.014616 3 1 0 1.085369 1.100534 -0.828265 4 1 0 1.047125 1.046934 0.914359 5 1 0 1.842124 -1.037645 -0.914644 6 1 0 1.917411 -1.046944 0.826970 7 6 0 -0.825372 0.660783 -0.012206 8 6 0 -1.558061 1.166296 0.955855 9 1 0 -1.303627 0.309218 -0.909296 10 1 0 -2.626621 1.233236 0.881058 11 1 0 -1.119569 1.536498 1.864205 12 6 0 0.198320 -2.002125 0.026877 13 6 0 0.078233 -2.884494 0.994715 14 1 0 -0.468865 -2.046675 -0.815284 15 1 0 -0.674603 -3.649132 0.973231 16 1 0 0.729561 -2.880727 1.849282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579644 0.000000 3 H 1.085252 2.181155 0.000000 4 H 1.083342 2.181496 1.743868 0.000000 5 H 2.183033 1.085313 2.269791 2.884917 0.000000 6 H 2.180334 1.083335 2.836153 2.269221 1.743266 7 C 1.510359 2.605066 2.123739 2.124590 3.288554 8 C 2.502114 3.626756 3.189848 2.608249 4.462889 9 H 2.205489 2.968672 2.517946 3.065286 3.421961 10 H 3.484155 4.520556 4.088797 3.678617 5.324578 11 H 2.757251 3.892604 3.507308 2.415873 4.808309 12 C 2.604706 1.510431 3.338356 3.287074 2.125741 13 C 3.627756 2.501812 4.496446 4.049857 3.188701 14 H 2.966711 2.205672 3.510091 3.854907 2.523625 15 H 4.521285 3.483958 5.376079 5.002085 4.088747 16 H 3.894863 2.756864 4.811061 4.049871 3.503432 6 7 8 9 10 6 H 0.000000 7 C 3.338175 0.000000 8 C 4.122371 1.315111 0.000000 9 H 3.902420 1.075684 2.068359 0.000000 10 H 5.084326 2.090483 1.073264 2.410289 0.000000 11 H 4.119864 2.091494 1.074442 3.038487 1.824761 12 C 2.123156 2.853165 3.739888 2.911111 4.379210 13 C 2.605245 3.794652 4.368966 3.966685 4.927967 14 H 3.064437 2.846464 3.827069 2.501179 4.276833 15 H 3.675773 4.423707 4.895830 4.428105 5.258935 16 H 2.412233 4.292464 4.733901 4.681811 5.396861 11 12 13 14 15 11 H 0.000000 12 C 4.199340 0.000000 13 C 4.662179 1.315183 0.000000 14 H 4.521306 1.075340 2.068176 0.000000 15 H 5.280397 2.090506 1.073264 2.410183 0.000000 16 H 4.788672 2.091727 1.074490 3.038385 1.824716 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 -0.787852 1.095951 0.147658 2 6 0 0.790836 1.099238 0.092792 3 1 0 -1.151729 1.966814 -0.388031 4 1 0 -1.097432 1.205652 1.180012 5 1 0 1.113626 1.930942 -0.525252 6 1 0 1.168797 1.281463 1.091568 7 6 0 -1.441953 -0.136573 -0.430459 8 6 0 -2.172412 -0.985177 0.259336 9 1 0 -1.302075 -0.294502 -1.485253 10 1 0 -2.631020 -1.840327 -0.199242 11 1 0 -2.344203 -0.859404 1.312472 12 6 0 1.410984 -0.172046 -0.436977 13 6 0 2.196500 -0.963555 0.260291 14 1 0 1.196322 -0.410380 -1.463365 15 1 0 2.627789 -1.849912 -0.164276 16 1 0 2.443307 -0.757379 1.285526 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6863506 2.2019627 1.7817222 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.4090827591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683096160 A.U. after 11 cycles Convg = 0.2282D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000670099 -0.001322447 0.000678897 2 6 -0.000313057 0.001351295 0.000193178 3 1 0.000031668 0.000244853 0.000152858 4 1 -0.000436900 -0.000043091 0.000028577 5 1 -0.000407341 -0.000416552 -0.000203662 6 1 0.000219816 0.000026273 -0.000277657 7 6 0.000853343 -0.000279433 -0.001394718 8 6 -0.000297230 0.000603475 0.000429612 9 1 -0.000152685 -0.000357949 0.000037254 10 1 -0.000066578 -0.000050241 0.000073543 11 1 -0.000054401 -0.000252336 0.000192030 12 6 0.000294035 0.000862118 -0.000784683 13 6 0.000230735 -0.000651397 0.000411374 14 1 -0.000321705 0.000154331 0.000161030 15 1 -0.000070047 -0.000006063 0.000077312 16 1 -0.000179754 0.000137163 0.000225057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394718 RMS 0.000487777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001551819 RMS 0.000353844 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.04D-05 DEPred=-2.09D-05 R= 2.89D+00 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.7899D+00 4.2117D-01 Trust test= 2.89D+00 RLast= 1.40D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.05036 0.00001 0.00237 0.00357 0.01413 Eigenvalues --- 0.02526 0.03069 0.03069 0.03296 0.03847 Eigenvalues --- 0.03988 0.05201 0.05443 0.06656 0.09602 Eigenvalues --- 0.12889 0.13036 0.14018 0.15890 0.15996 Eigenvalues --- 0.16000 0.16000 0.16010 0.18238 0.21985 Eigenvalues --- 0.22007 0.22136 0.27454 0.27832 0.28521 Eigenvalues --- 0.31346 0.31349 0.31371 0.32510 0.33865 Eigenvalues --- 0.33874 0.33875 0.33876 0.33992 0.38085 Eigenvalues --- 0.60480 0.60888 Eigenvalue 2 is 9.89D-06 Eigenvector: D3 D2 D9 D6 D8 1 0.33370 0.32568 0.31165 0.30719 0.30363 D5 D1 D7 D4 D20 1 0.29917 0.28856 0.26652 0.26206 0.14725 Use linear search instead of GDIIS. RFO step: Lambda=-5.04348881D-02 EMin=-5.03571577D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.19D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.29D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.28967898 RMS(Int)= 0.01741745 Iteration 2 RMS(Cart)= 0.02692712 RMS(Int)= 0.00283056 Iteration 3 RMS(Cart)= 0.00022922 RMS(Int)= 0.00282497 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00282497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98509 -0.00155 0.00000 -0.07911 -0.07911 2.90598 R2 2.05083 0.00001 0.00000 -0.01839 -0.01839 2.03244 R3 2.04722 -0.00014 0.00000 -0.02955 -0.02955 2.01767 R4 2.85416 -0.00029 0.00000 -0.06750 -0.06750 2.78666 R5 2.05094 -0.00001 0.00000 -0.02423 -0.02423 2.02671 R6 2.04721 -0.00008 0.00000 -0.02620 -0.02620 2.02101 R7 2.85430 -0.00032 0.00000 -0.06830 -0.06830 2.78600 R8 2.48520 0.00086 0.00000 0.04295 0.04295 2.52815 R9 2.03275 0.00015 0.00000 0.00734 0.00734 2.04009 R10 2.02818 0.00006 0.00000 -0.00478 -0.00478 2.02340 R11 2.03040 0.00005 0.00000 -0.00556 -0.00556 2.02484 R12 2.48534 0.00088 0.00000 0.04276 0.04276 2.52810 R13 2.03210 0.00007 0.00000 0.00563 0.00563 2.03773 R14 2.02817 0.00005 0.00000 -0.00533 -0.00533 2.02285 R15 2.03049 0.00007 0.00000 -0.00474 -0.00474 2.02575 A1 1.89260 0.00045 0.00000 0.08988 0.08306 1.97566 A2 1.89492 0.00040 0.00000 0.10276 0.10029 1.99521 A3 2.00558 -0.00095 0.00000 -0.13089 -0.12857 1.87701 A4 1.86848 -0.00014 0.00000 -0.02507 -0.03117 1.83730 A5 1.89726 0.00002 0.00000 -0.04727 -0.04456 1.85270 A6 1.90036 0.00027 0.00000 0.01631 0.02071 1.92107 A7 1.89506 0.00051 0.00000 0.09476 0.08893 1.98399 A8 1.89336 0.00033 0.00000 0.08451 0.08115 1.97452 A9 2.00508 -0.00098 0.00000 -0.13558 -0.13356 1.87152 A10 1.86748 -0.00013 0.00000 -0.00827 -0.01415 1.85332 A11 1.89985 0.00009 0.00000 -0.03584 -0.03253 1.86732 A12 1.89831 0.00023 0.00000 0.00809 0.01162 1.90993 A13 2.17287 -0.00016 0.00000 0.01151 0.00808 2.18095 A14 2.02509 0.00014 0.00000 0.02642 0.02276 2.04785 A15 2.08497 0.00002 0.00000 -0.03467 -0.03792 2.04706 A16 2.12629 0.00003 0.00000 -0.00897 -0.01243 2.11386 A17 2.12632 0.00004 0.00000 -0.00338 -0.00684 2.11948 A18 2.03058 -0.00007 0.00000 0.01259 0.00909 2.03966 A19 2.17221 -0.00022 0.00000 0.00880 0.00536 2.17757 A20 2.02568 0.00021 0.00000 0.03170 0.02801 2.05369 A21 2.08504 0.00002 0.00000 -0.03724 -0.04046 2.04458 A22 2.12622 0.00002 0.00000 -0.00969 -0.01305 2.11317 A23 2.12654 0.00005 0.00000 -0.00294 -0.00629 2.12025 A24 2.03043 -0.00007 0.00000 0.01291 0.00952 2.03994 D1 -0.06916 -0.00024 0.00000 -0.07590 -0.07593 -0.14509 D2 1.95450 0.00006 0.00000 0.01038 0.01608 1.97057 D3 -2.20056 -0.00006 0.00000 -0.00793 -0.00463 -2.20519 D4 -2.09352 -0.00052 0.00000 -0.14940 -0.15531 -2.24883 D5 -0.06986 -0.00023 0.00000 -0.06312 -0.06331 -0.13317 D6 2.05827 -0.00035 0.00000 -0.08143 -0.08401 1.97425 D7 2.05736 -0.00052 0.00000 -0.15852 -0.16163 1.89573 D8 -2.20217 -0.00023 0.00000 -0.07224 -0.06962 -2.27179 D9 -0.07404 -0.00035 0.00000 -0.09055 -0.09033 -0.16437 D10 2.03716 -0.00005 0.00000 -0.06178 -0.06450 1.97266 D11 -1.12886 0.00012 0.00000 0.09453 0.09370 -1.03516 D12 -2.12203 -0.00011 0.00000 -0.07043 -0.06891 -2.19094 D13 0.99513 0.00007 0.00000 0.08589 0.08929 1.08442 D14 -0.09220 -0.00012 0.00000 -0.11728 -0.11891 -0.21111 D15 3.02496 0.00006 0.00000 0.03904 0.03929 3.06425 D16 -2.04141 0.00012 0.00000 0.07122 0.07355 -1.96786 D17 1.12459 -0.00006 0.00000 -0.08513 -0.08494 1.03965 D18 2.11296 0.00007 0.00000 0.06894 0.06784 2.18080 D19 -1.00422 -0.00010 0.00000 -0.08740 -0.09065 -1.09487 D20 0.08403 0.00005 0.00000 0.09396 0.09595 0.17997 D21 -3.03315 -0.00013 0.00000 -0.06239 -0.06254 -3.09570 D22 3.12401 0.00016 0.00000 0.16322 0.16139 -2.99779 D23 -0.01565 -0.00018 0.00000 0.00313 0.00175 -0.01390 D24 0.00763 -0.00002 0.00000 0.00108 0.00246 0.01009 D25 -3.13203 -0.00036 0.00000 -0.15901 -0.15718 2.99398 D26 -3.12378 -0.00016 0.00000 -0.16337 -0.16135 2.99806 D27 0.01562 0.00017 0.00000 -0.00586 -0.00427 0.01136 D28 -0.00737 0.00003 0.00000 -0.00113 -0.00272 -0.01009 D29 3.13203 0.00036 0.00000 0.15638 0.15436 -2.99680 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 1.134092 0.001800 NO RMS Displacement 0.297697 0.001200 NO Predicted change in Energy=-1.028961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797380 0.572404 0.022380 2 6 0 1.325377 -0.868390 -0.078118 3 1 0 1.113253 1.197262 -0.794025 4 1 0 1.098786 1.090493 0.905971 5 1 0 1.811046 -1.085077 -1.009466 6 1 0 2.029400 -1.112320 0.689096 7 6 0 -0.674166 0.512797 -0.052168 8 6 0 -1.505592 0.821318 0.949514 9 1 0 -1.108306 0.076943 -0.939310 10 1 0 -2.556934 0.633101 0.873840 11 1 0 -1.136747 1.130597 1.906810 12 6 0 0.161446 -1.767892 0.020279 13 6 0 -0.075308 -2.600245 1.040510 14 1 0 -0.614480 -1.665670 -0.721519 15 1 0 -1.001318 -3.131837 1.116444 16 1 0 0.586499 -2.656937 1.881904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537780 0.000000 3 H 1.075519 2.196460 0.000000 4 H 1.067705 2.203860 1.703407 0.000000 5 H 2.199879 1.072491 2.396330 2.984848 0.000000 6 H 2.191045 1.069471 2.893638 2.401138 1.712757 7 C 1.474638 2.430334 2.052732 2.096454 3.105785 8 C 2.495037 3.453335 3.168534 2.618613 4.297910 9 H 2.191339 2.749203 2.492298 3.050180 3.142901 10 H 3.461226 4.270016 4.070666 3.684362 5.057492 11 H 2.757445 3.741383 3.515886 2.449673 4.701421 12 C 2.425159 1.474286 3.218876 3.135828 2.061016 13 C 3.444397 2.492503 4.381695 3.875325 3.171194 14 H 2.748765 2.193779 3.344652 3.630488 2.510613 15 H 4.260715 3.458856 5.182895 4.720467 4.076532 16 H 3.732418 2.754365 4.721537 3.906164 3.511450 6 7 8 9 10 6 H 0.000000 7 C 3.240331 0.000000 8 C 4.037690 1.337842 0.000000 9 H 3.729779 1.079568 2.068716 0.000000 10 H 4.910711 2.101613 1.070735 2.386492 0.000000 11 H 4.066693 2.105529 1.071502 3.035028 1.825229 12 C 2.089580 2.430028 3.216598 2.436492 3.725979 13 C 2.601387 3.353149 3.709594 3.486274 4.079310 14 H 3.047316 2.279762 3.125947 1.824280 3.406266 15 H 3.666924 3.841360 3.988684 3.812327 4.080877 16 H 2.427055 3.921368 4.164668 4.278517 4.660656 11 12 13 14 15 11 H 0.000000 12 C 3.693988 0.000000 13 C 3.974458 1.337810 0.000000 14 H 3.872982 1.078321 2.066128 0.000000 15 H 4.337208 2.100940 1.070444 2.382729 0.000000 16 H 4.161204 2.106352 1.071983 3.033607 1.825547 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 -0.758374 1.167785 0.222741 2 6 0 0.771910 1.183455 0.071896 3 1 0 -1.242397 1.983659 -0.284024 4 1 0 -1.101207 1.220916 1.232512 5 1 0 1.128300 1.914952 -0.626770 6 1 0 1.282784 1.375802 0.991558 7 6 0 -1.255452 -0.064769 -0.416227 8 6 0 -1.824293 -1.088087 0.231122 9 1 0 -1.038586 -0.201645 -1.464894 10 1 0 -2.045051 -2.007070 -0.272076 11 1 0 -1.946269 -1.077515 1.295606 12 6 0 1.173314 -0.137552 -0.445145 13 6 0 1.884987 -1.040439 0.239000 14 1 0 0.767634 -0.447930 -1.394811 15 1 0 2.033662 -2.029996 -0.141161 16 1 0 2.208578 -0.853527 1.243739 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1058572 2.9131905 2.1175759 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 226.7732441975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.659986213 A.U. after 13 cycles Convg = 0.6189D-08 -V/T = 2.0005 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 0.002326523 0.016462581 -0.014595728 2 6 0.008901377 -0.007965212 -0.005898080 3 1 0.011541867 -0.000643816 -0.008035186 4 1 0.004614597 -0.002111200 0.013173740 5 1 0.006730060 0.008176083 -0.010535791 6 1 0.006159071 0.002590375 0.009146619 7 6 -0.053417315 0.019494162 0.027637084 8 6 0.019238180 -0.011891345 -0.020877647 9 1 0.002498909 0.014870491 -0.000598746 10 1 -0.002716773 0.004541626 -0.001031344 11 1 0.000218728 0.004531724 0.000832249 12 6 -0.024681227 -0.050997300 0.032393367 13 6 0.003411808 0.023364376 -0.019111725 14 1 0.011710397 -0.011706670 -0.001086827 15 1 0.000386707 -0.005097792 -0.001369851 16 1 0.003077091 -0.003618082 -0.000042133 ------------------------------------------------------------------- Cartesian Forces: Max 0.053417315 RMS 0.015907630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.085337395 RMS 0.020556655 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00237 0.00324 0.01392 0.02159 Eigenvalues --- 0.02858 0.03069 0.03139 0.03648 0.04410 Eigenvalues --- 0.04575 0.05223 0.06065 0.08822 0.08979 Eigenvalues --- 0.12238 0.12299 0.14985 0.15754 0.15919 Eigenvalues --- 0.16000 0.16000 0.16008 0.20366 0.21753 Eigenvalues --- 0.22012 0.25417 0.27541 0.28521 0.31304 Eigenvalues --- 0.31346 0.31348 0.32404 0.33791 0.33864 Eigenvalues --- 0.33875 0.33875 0.33888 0.37448 0.59032 Eigenvalues --- 0.60480 0.67377 RFO step: Lambda=-1.25466365D-03 EMin= 3.42915060D-05 Quartic linear search produced a step of -0.96478. Iteration 1 RMS(Cart)= 0.30444162 RMS(Int)= 0.02972576 Iteration 2 RMS(Cart)= 0.05080749 RMS(Int)= 0.00149573 Iteration 3 RMS(Cart)= 0.00151848 RMS(Int)= 0.00115289 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00115289 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90598 0.04756 0.07632 -0.01563 0.06070 2.96668 R2 2.03244 0.00912 0.01775 -0.00233 0.01541 2.04785 R3 2.01767 0.01118 0.02851 -0.00537 0.02314 2.04081 R4 2.78666 0.03253 0.06513 -0.01050 0.05463 2.84129 R5 2.02671 0.01055 0.02338 -0.00293 0.02045 2.04716 R6 2.02101 0.01003 0.02528 -0.00366 0.02161 2.04262 R7 2.78600 0.03485 0.06590 -0.01075 0.05515 2.84114 R8 2.52815 -0.02683 -0.04144 0.01011 -0.03133 2.49682 R9 2.04009 -0.00652 -0.00708 0.00305 -0.00403 2.03606 R10 2.02340 0.00194 0.00461 0.00045 0.00506 2.02846 R11 2.02484 0.00213 0.00536 -0.00034 0.00502 2.02986 R12 2.52810 -0.02598 -0.04125 0.01072 -0.03054 2.49756 R13 2.03773 -0.00879 -0.00543 -0.00115 -0.00659 2.03114 R14 2.02285 0.00210 0.00514 0.00027 0.00541 2.02825 R15 2.02575 0.00206 0.00457 0.00040 0.00497 2.03073 A1 1.97566 -0.02398 -0.08014 0.00555 -0.07273 1.90293 A2 1.99521 -0.02956 -0.09676 0.01236 -0.08431 1.91090 A3 1.87701 0.08427 0.12404 -0.01471 0.10909 1.98610 A4 1.83730 0.01573 0.03008 -0.00407 0.02720 1.86450 A5 1.85270 -0.02256 0.04299 -0.01057 0.03212 1.88482 A6 1.92107 -0.02725 -0.01998 0.01059 -0.01052 1.91055 A7 1.98399 -0.02561 -0.08580 0.02160 -0.06405 1.91994 A8 1.97452 -0.02706 -0.07829 -0.00123 -0.07837 1.89615 A9 1.87152 0.08534 0.12885 -0.01700 0.11119 1.98272 A10 1.85332 0.01475 0.01365 -0.00766 0.00745 1.86077 A11 1.86732 -0.01991 0.03138 0.00789 0.03769 1.90501 A12 1.90993 -0.03006 -0.01121 -0.00335 -0.01478 1.89515 A13 2.18095 -0.00034 -0.00780 -0.00001 -0.01113 2.16982 A14 2.04785 0.00002 -0.02196 0.00493 -0.02031 2.02754 A15 2.04706 0.00120 0.03658 0.00247 0.03567 2.08273 A16 2.11386 0.00152 0.01200 0.00167 0.01385 2.12771 A17 2.11948 0.00026 0.00660 0.00027 0.00705 2.12652 A18 2.03966 -0.00075 -0.00877 -0.00213 -0.01072 2.02894 A19 2.17757 -0.00320 -0.00517 -0.00454 -0.01298 2.16459 A20 2.05369 0.00369 -0.02702 0.01000 -0.02027 2.03341 A21 2.04458 0.00035 0.03904 0.00184 0.03756 2.08214 A22 2.11317 0.00140 0.01259 0.00118 0.01385 2.12702 A23 2.12025 0.00052 0.00607 0.00160 0.00775 2.12800 A24 2.03994 -0.00091 -0.00918 -0.00268 -0.01178 2.02816 D1 -0.14509 -0.00010 0.07325 -0.30190 -0.22847 -0.37356 D2 1.97057 -0.02091 -0.01551 -0.29653 -0.31334 1.65723 D3 -2.20519 -0.01694 0.00446 -0.31305 -0.30962 -2.51481 D4 -2.24883 0.02010 0.14984 -0.31022 -0.15882 -2.40765 D5 -0.13317 -0.00072 0.06108 -0.30485 -0.24369 -0.37686 D6 1.97425 0.00326 0.08106 -0.32138 -0.23997 1.73428 D7 1.89573 0.01248 0.15594 -0.32115 -0.16425 1.73148 D8 -2.27179 -0.00833 0.06717 -0.31577 -0.24912 -2.52092 D9 -0.16437 -0.00436 0.08715 -0.33230 -0.24540 -0.40977 D10 1.97266 0.00159 0.06223 0.04033 0.10291 2.07558 D11 -1.03516 -0.00652 -0.09040 -0.02698 -0.11627 -1.15143 D12 -2.19094 0.00592 0.06648 0.03324 0.09850 -2.09243 D13 1.08442 -0.00219 -0.08615 -0.03407 -0.12068 0.96374 D14 -0.21111 -0.00049 0.11472 0.02798 0.14243 -0.06868 D15 3.06425 -0.00859 -0.03791 -0.03933 -0.07675 2.98750 D16 -1.96786 -0.00052 -0.07096 -0.03709 -0.10766 -2.07552 D17 1.03965 0.00719 0.08195 0.02933 0.11109 1.15075 D18 2.18080 -0.00656 -0.06545 -0.05765 -0.12258 2.05821 D19 -1.09487 0.00115 0.08746 0.00877 0.09617 -0.99871 D20 0.17997 0.00164 -0.09257 -0.05118 -0.14379 0.03618 D21 -3.09570 0.00935 0.06034 0.01523 0.07496 -3.02074 D22 -2.99779 -0.00831 -0.15570 -0.04321 -0.19935 3.08604 D23 -0.01390 -0.00045 -0.00169 -0.04490 -0.04703 -0.06093 D24 0.01009 -0.00028 -0.00237 0.02424 0.02230 0.03239 D25 2.99398 0.00757 0.15164 0.02255 0.17462 -3.11458 D26 2.99806 0.00810 0.15567 0.04427 0.20024 -3.08488 D27 0.01136 0.00025 0.00412 0.04366 0.04809 0.05944 D28 -0.01009 0.00019 0.00262 -0.02241 -0.02009 -0.03018 D29 -2.99680 -0.00766 -0.14893 -0.02301 -0.17225 3.11414 Item Value Threshold Converged? Maximum Force 0.085337 0.000450 NO RMS Force 0.020557 0.000300 NO Maximum Displacement 1.264756 0.001800 NO RMS Displacement 0.341217 0.001200 NO Predicted change in Energy=-5.250154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701043 0.541928 0.099123 2 6 0 1.200458 -0.935948 -0.077089 3 1 0 1.207602 1.174264 -0.620529 4 1 0 0.976933 0.900946 1.079572 5 1 0 1.619573 -1.069952 -1.067012 6 1 0 2.002419 -1.115668 0.624994 7 6 0 -0.780214 0.709187 -0.097217 8 6 0 -1.609723 1.150329 0.831785 9 1 0 -1.151789 0.523098 -1.091286 10 1 0 -2.653794 1.302381 0.634262 11 1 0 -1.277588 1.372347 1.828885 12 6 0 0.127399 -1.964776 0.147571 13 6 0 0.176253 -2.890687 1.089412 14 1 0 -0.681890 -1.976120 -0.559672 15 1 0 -0.585300 -3.640714 1.186783 16 1 0 0.978955 -2.934069 1.802560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569899 0.000000 3 H 1.083674 2.179075 0.000000 4 H 1.079949 2.182202 1.737312 0.000000 5 H 2.191284 1.083311 2.324989 2.984166 0.000000 6 H 2.172038 1.080908 2.725225 2.307595 1.735381 7 C 1.503544 2.574866 2.107502 2.123480 3.140831 8 C 2.499317 3.616036 3.169718 2.610437 4.354702 9 H 2.202365 2.947961 2.492459 3.063796 3.196693 10 H 3.481320 4.513468 4.062179 3.679896 5.175323 11 H 2.756203 3.886087 3.495002 2.422097 4.769128 12 C 2.571960 1.503468 3.407402 3.130926 2.121911 13 C 3.610945 2.496142 4.528951 3.875263 3.169923 14 H 2.947385 2.204105 3.674071 3.703556 2.524929 15 H 4.509122 3.478802 5.446548 4.804034 4.068153 16 H 3.880914 2.752205 4.775148 3.902571 3.481345 6 7 8 9 10 6 H 0.000000 7 C 3.405104 0.000000 8 C 4.269084 1.321263 0.000000 9 H 3.947176 1.077437 2.073963 0.000000 10 H 5.246653 2.096960 1.073415 2.416779 0.000000 11 H 4.289291 2.096909 1.074157 3.043755 1.823722 12 C 2.112964 2.834389 3.631752 3.059511 4.318127 13 C 2.588678 3.909221 4.425595 4.262988 5.079187 14 H 3.057666 2.726611 3.545661 2.597982 4.007799 15 H 3.658927 4.539635 4.912185 4.779942 5.386849 16 H 2.395980 4.469580 4.932136 4.986624 5.701692 11 12 13 14 15 11 H 0.000000 12 C 3.992142 0.000000 13 C 4.564420 1.321651 0.000000 14 H 4.155994 1.074835 2.071791 0.000000 15 H 5.101210 2.096824 1.073305 2.414603 0.000000 16 H 4.861882 2.098491 1.074613 3.042403 1.823574 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 -0.758699 1.068740 0.264946 2 6 0 0.782682 1.086265 -0.032410 3 1 0 -1.195188 1.999712 -0.077278 4 1 0 -0.919263 1.021726 1.331857 5 1 0 1.001128 1.803497 -0.814344 6 1 0 1.301467 1.426453 0.852743 7 6 0 -1.492460 -0.061224 -0.402454 8 6 0 -2.154974 -1.004074 0.243953 9 1 0 -1.528766 -0.034109 -1.478938 10 1 0 -2.707554 -1.765351 -0.273087 11 1 0 -2.166667 -1.054404 1.316867 12 6 0 1.335162 -0.255586 -0.425624 13 6 0 2.269350 -0.898418 0.253216 14 1 0 0.989314 -0.662048 -1.358602 15 1 0 2.675654 -1.831917 -0.086608 16 1 0 2.663503 -0.517775 1.177633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8643228 2.1814035 1.7795374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.8213448451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.684808613 A.U. after 13 cycles Convg = 0.8521D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001593805 -0.003267680 -0.001776308 2 6 0.000150814 0.004064902 0.002174901 3 1 0.002741024 0.000059961 -0.000755387 4 1 -0.000848556 -0.001180442 0.003211342 5 1 -0.001748769 0.001043132 -0.002820549 6 1 0.002521423 0.000786048 0.000688513 7 6 -0.007309074 0.010665626 0.002246407 8 6 0.003252258 -0.003756323 -0.004746005 9 1 -0.000031431 -0.002209819 0.000922522 10 1 -0.000032356 -0.000622070 -0.000124057 11 1 0.000396393 0.000032657 -0.000020213 12 6 0.002129359 -0.013223682 0.003482433 13 6 -0.001587847 0.005310357 -0.003894067 14 1 -0.000951376 0.001616164 0.001436429 15 1 -0.000485709 0.000480099 0.000184441 16 1 0.000210042 0.000201070 -0.000210401 ------------------------------------------------------------------- Cartesian Forces: Max 0.013223682 RMS 0.003375987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007159750 RMS 0.001867958 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 DE= -1.71D-03 DEPred=-5.25D-03 R= 3.26D-01 Trust test= 3.26D-01 RLast= 9.61D-01 DXMaxT set to 1.06D+00 ITU= 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01266 0.00042 0.00237 0.00364 0.01419 Eigenvalues --- 0.01591 0.03004 0.03069 0.03069 0.03855 Eigenvalues --- 0.04023 0.05394 0.05627 0.06388 0.09456 Eigenvalues --- 0.12654 0.12921 0.14861 0.15700 0.15965 Eigenvalues --- 0.16000 0.16000 0.16004 0.20125 0.21930 Eigenvalues --- 0.21968 0.22810 0.26589 0.28520 0.31157 Eigenvalues --- 0.31345 0.31348 0.31847 0.33717 0.33861 Eigenvalues --- 0.33874 0.33875 0.33886 0.36705 0.52021 Eigenvalues --- 0.58486 0.60485 RFO step: Lambda=-1.66736235D-02 EMin=-1.26609196D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14784680 RMS(Int)= 0.01853683 Iteration 2 RMS(Cart)= 0.03063635 RMS(Int)= 0.00377402 Iteration 3 RMS(Cart)= 0.00043179 RMS(Int)= 0.00376423 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00376423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96668 -0.00030 0.00000 -0.00975 -0.00975 2.95693 R2 2.04785 0.00182 0.00000 0.03518 0.03518 2.08302 R3 2.04081 0.00231 0.00000 0.04808 0.04808 2.08889 R4 2.84129 0.00435 0.00000 0.08481 0.08481 2.92610 R5 2.04716 0.00177 0.00000 0.03372 0.03372 2.08088 R6 2.04262 0.00219 0.00000 0.04590 0.04590 2.08852 R7 2.84114 0.00448 0.00000 0.08679 0.08679 2.92793 R8 2.49682 -0.00716 0.00000 -0.07804 -0.07804 2.41878 R9 2.03606 -0.00046 0.00000 -0.00312 -0.00312 2.03294 R10 2.02846 -0.00003 0.00000 0.00032 0.00032 2.02878 R11 2.02986 0.00011 0.00000 0.00213 0.00213 2.03199 R12 2.49756 -0.00706 0.00000 -0.07680 -0.07680 2.42076 R13 2.03114 -0.00025 0.00000 0.00103 0.00103 2.03218 R14 2.02825 0.00003 0.00000 0.00144 0.00144 2.02969 R15 2.03073 0.00001 0.00000 0.00035 0.00035 2.03108 A1 1.90293 -0.00203 0.00000 -0.08982 -0.09088 1.81206 A2 1.91090 -0.00167 0.00000 -0.06380 -0.06487 1.84603 A3 1.98610 0.00327 0.00000 0.03921 0.04009 2.02619 A4 1.86450 0.00116 0.00000 0.04409 0.03905 1.90355 A5 1.88482 -0.00032 0.00000 0.04546 0.04612 1.93094 A6 1.91055 -0.00050 0.00000 0.02663 0.02698 1.93753 A7 1.91994 -0.00248 0.00000 -0.11654 -0.11692 1.80302 A8 1.89615 -0.00103 0.00000 -0.02202 -0.02325 1.87290 A9 1.98272 0.00318 0.00000 0.03398 0.03434 2.01706 A10 1.86077 0.00111 0.00000 0.03672 0.03308 1.89385 A11 1.90501 -0.00006 0.00000 0.04086 0.04101 1.94602 A12 1.89515 -0.00081 0.00000 0.02911 0.02871 1.92386 A13 2.16982 0.00134 0.00000 0.04561 0.03424 2.20406 A14 2.02754 -0.00081 0.00000 -0.03010 -0.04133 1.98620 A15 2.08273 -0.00039 0.00000 0.00538 -0.00647 2.07626 A16 2.12771 -0.00016 0.00000 -0.00595 -0.00611 2.12160 A17 2.12652 -0.00029 0.00000 -0.01288 -0.01304 2.11349 A18 2.02894 0.00045 0.00000 0.01898 0.01882 2.04776 A19 2.16459 0.00126 0.00000 0.04451 0.03218 2.19677 A20 2.03341 -0.00073 0.00000 -0.03089 -0.04304 1.99037 A21 2.08214 -0.00038 0.00000 0.00795 -0.00499 2.07715 A22 2.12702 -0.00015 0.00000 -0.00529 -0.00536 2.12166 A23 2.12800 -0.00027 0.00000 -0.01197 -0.01204 2.11596 A24 2.02816 0.00042 0.00000 0.01731 0.01725 2.04541 D1 -0.37356 -0.00124 0.00000 -0.22991 -0.22923 -0.60280 D2 1.65723 -0.00188 0.00000 -0.26333 -0.26085 1.39638 D3 -2.51481 -0.00156 0.00000 -0.21968 -0.21811 -2.73293 D4 -2.40765 -0.00054 0.00000 -0.19596 -0.19833 -2.60598 D5 -0.37686 -0.00118 0.00000 -0.22938 -0.22995 -0.60680 D6 1.73428 -0.00086 0.00000 -0.18573 -0.18720 1.54708 D7 1.73148 -0.00094 0.00000 -0.21023 -0.21123 1.52025 D8 -2.52092 -0.00158 0.00000 -0.24365 -0.24285 -2.76376 D9 -0.40977 -0.00126 0.00000 -0.20000 -0.20011 -0.60988 D10 2.07558 -0.00070 0.00000 -0.10410 -0.10278 1.97280 D11 -1.15143 0.00114 0.00000 0.18275 0.18134 -0.97009 D12 -2.09243 -0.00140 0.00000 -0.16043 -0.15934 -2.25178 D13 0.96374 0.00045 0.00000 0.12642 0.12478 1.08852 D14 -0.06868 -0.00047 0.00000 -0.06883 -0.06715 -0.13583 D15 2.98750 0.00138 0.00000 0.21802 0.21697 -3.07871 D16 -2.07552 0.00052 0.00000 0.09360 0.09164 -1.98388 D17 1.15075 -0.00140 0.00000 -0.20539 -0.20419 0.94656 D18 2.05821 0.00155 0.00000 0.19032 0.18930 2.24751 D19 -0.99871 -0.00036 0.00000 -0.10868 -0.10652 -1.10523 D20 0.03618 0.00071 0.00000 0.10854 0.10677 0.14295 D21 -3.02074 -0.00121 0.00000 -0.19046 -0.18905 3.07339 D22 3.08604 0.00143 0.00000 0.19059 0.19163 -3.00551 D23 -0.06093 0.00104 0.00000 0.22472 0.22575 0.16482 D24 0.03239 -0.00046 0.00000 -0.10320 -0.10423 -0.07184 D25 -3.11458 -0.00085 0.00000 -0.06908 -0.07011 3.09850 D26 -3.08488 -0.00154 0.00000 -0.20645 -0.20765 2.99065 D27 0.05944 -0.00108 0.00000 -0.22830 -0.22950 -0.17006 D28 -0.03018 0.00042 0.00000 0.09869 0.09990 0.06971 D29 3.11414 0.00088 0.00000 0.07684 0.07805 -3.09100 Item Value Threshold Converged? Maximum Force 0.007160 0.000450 NO RMS Force 0.001868 0.000300 NO Maximum Displacement 0.486647 0.001800 NO RMS Displacement 0.157982 0.001200 NO Predicted change in Energy=-1.491463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719597 0.534163 0.156472 2 6 0 1.181122 -0.936593 -0.112373 3 1 0 1.373351 1.138341 -0.493618 4 1 0 0.971448 0.739683 1.212986 5 1 0 1.453336 -0.925761 -1.179295 6 1 0 2.097234 -1.107558 0.481743 7 6 0 -0.770471 0.843366 -0.129374 8 6 0 -1.661446 1.145275 0.738567 9 1 0 -1.079827 0.600906 -1.130785 10 1 0 -2.698943 1.225142 0.474367 11 1 0 -1.394301 1.354923 1.758818 12 6 0 0.130989 -2.033686 0.194595 13 6 0 0.218223 -2.919320 1.116022 14 1 0 -0.811747 -1.888979 -0.302149 15 1 0 -0.607977 -3.561231 1.358853 16 1 0 1.129747 -3.062125 1.667316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564738 0.000000 3 H 1.102289 2.118407 0.000000 4 H 1.105391 2.147194 1.798040 0.000000 5 H 2.110455 1.101154 2.176480 2.954476 0.000000 6 H 2.167702 1.105198 2.553311 2.283508 1.790727 7 C 1.548425 2.641451 2.194461 2.201582 3.029433 8 C 2.526194 3.624703 3.275411 2.705865 4.203481 9 H 2.213462 2.917698 2.590927 3.117731 2.958036 10 H 3.502132 4.480209 4.186659 3.775314 4.960081 11 H 2.776639 3.922398 3.574950 2.504639 4.684342 12 C 2.634722 1.549395 3.475465 3.071655 2.205375 13 C 3.619206 2.523358 4.515514 3.736984 3.281503 14 H 2.902923 2.216885 3.738446 3.519273 2.613001 15 H 4.469947 3.500586 5.426166 4.584072 4.199632 16 H 3.922265 2.772692 4.729999 3.832130 3.573788 6 7 8 9 10 6 H 0.000000 7 C 3.521832 0.000000 8 C 4.389634 1.279963 0.000000 9 H 3.951305 1.075784 2.032018 0.000000 10 H 5.333372 2.056517 1.073584 2.363836 0.000000 11 H 4.459321 2.053320 1.075282 3.002872 1.835415 12 C 2.192325 3.032328 3.689786 3.188069 4.325130 13 C 2.686163 4.084890 4.494058 4.373221 5.108634 14 H 3.112438 2.738113 3.318400 2.637808 3.723203 15 H 3.756061 4.652064 4.862690 4.872815 5.297530 16 H 2.482327 4.700190 5.133766 5.111691 5.870491 11 12 13 14 15 11 H 0.000000 12 C 4.031870 0.000000 13 C 4.613304 1.281009 0.000000 14 H 3.887140 1.075381 2.033138 0.000000 15 H 4.994682 2.057901 1.074068 2.365772 0.000000 16 H 5.088173 2.055264 1.074800 3.004074 1.834105 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 -0.733862 1.060199 0.321630 2 6 0 0.769145 1.082717 -0.112962 3 1 0 -1.094014 2.072811 0.076784 4 1 0 -0.727180 0.935080 1.419897 5 1 0 0.766546 1.734323 -1.000624 6 1 0 1.336284 1.586761 0.690626 7 6 0 -1.622147 -0.013121 -0.354057 8 6 0 -2.164850 -1.019213 0.221753 9 1 0 -1.612200 0.029018 -1.428970 10 1 0 -2.665169 -1.785452 -0.339621 11 1 0 -2.159358 -1.115749 1.292679 12 6 0 1.395793 -0.299504 -0.425058 13 6 0 2.326672 -0.870061 0.244950 14 1 0 0.851370 -0.872792 -1.154022 15 1 0 2.616950 -1.885900 0.051472 16 1 0 2.862264 -0.344199 1.014239 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8747636 2.1026431 1.7182023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3210717187 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.675254877 A.U. after 13 cycles Convg = 0.5694D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603993 0.011022359 0.015549402 2 6 -0.000376986 -0.013308291 -0.012829188 3 1 -0.009780987 0.000946999 0.011298034 4 1 -0.008605119 0.005451938 -0.013958322 5 1 -0.001792778 -0.013225968 0.009764024 6 1 -0.011480697 -0.000084683 -0.010194460 7 6 0.052850571 -0.038712709 -0.036491186 8 6 -0.028875231 0.019169871 0.037343037 9 1 0.001662557 0.004644241 -0.004046580 10 1 -0.000145344 0.002383612 0.001775820 11 1 -0.003695358 -0.001703148 0.001196483 12 6 -0.002729733 0.065372618 -0.029876644 13 6 0.010922053 -0.036262507 0.031891462 14 1 0.001924907 -0.002259821 -0.004836861 15 1 0.002350532 -0.002266301 -0.000148190 16 1 -0.001624392 -0.001168209 0.003563168 ------------------------------------------------------------------- Cartesian Forces: Max 0.065372618 RMS 0.019207668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054793289 RMS 0.011577344 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 9.55D-03 DEPred=-1.49D-02 R=-6.41D-01 Trust test=-6.41D-01 RLast= 1.01D+00 DXMaxT set to 5.32D-01 ITU= -1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.00236 0.00306 0.01085 0.01494 Eigenvalues --- 0.02697 0.03030 0.03069 0.03072 0.03868 Eigenvalues --- 0.03961 0.05502 0.05813 0.08802 0.09550 Eigenvalues --- 0.12905 0.13144 0.14829 0.15666 0.15814 Eigenvalues --- 0.16000 0.16000 0.16035 0.20180 0.22031 Eigenvalues --- 0.22092 0.26116 0.28370 0.28521 0.31314 Eigenvalues --- 0.31346 0.31366 0.33143 0.33796 0.33861 Eigenvalues --- 0.33875 0.33876 0.33886 0.38675 0.56743 Eigenvalues --- 0.60484 0.73520 RFO step: Lambda=-2.48226116D-03 EMin= 8.61002480D-04 Quartic linear search produced a step of -0.75678. Iteration 1 RMS(Cart)= 0.07786614 RMS(Int)= 0.00532234 Iteration 2 RMS(Cart)= 0.00647429 RMS(Int)= 0.00066703 Iteration 3 RMS(Cart)= 0.00002168 RMS(Int)= 0.00066685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95693 0.00436 0.00738 -0.01848 -0.01110 2.94583 R2 2.08302 -0.01195 -0.02662 0.00209 -0.02453 2.05850 R3 2.08889 -0.01429 -0.03638 0.00199 -0.03440 2.05449 R4 2.92610 -0.02377 -0.06418 0.00565 -0.05853 2.86756 R5 2.08088 -0.01003 -0.02552 0.00252 -0.02300 2.05788 R6 2.08852 -0.01498 -0.03474 0.00186 -0.03287 2.05565 R7 2.92793 -0.02381 -0.06568 0.00619 -0.05949 2.86844 R8 2.41878 0.05479 0.05906 0.00040 0.05946 2.47824 R9 2.03294 0.00224 0.00236 0.00151 0.00387 2.03681 R10 2.02878 -0.00012 -0.00024 -0.00026 -0.00050 2.02828 R11 2.03199 -0.00011 -0.00161 0.00025 -0.00136 2.03063 R12 2.42076 0.05363 0.05812 0.00070 0.05882 2.47958 R13 2.03218 0.00024 -0.00078 -0.00076 -0.00154 2.03063 R14 2.02969 -0.00049 -0.00109 -0.00023 -0.00133 2.02837 R15 2.03108 0.00061 -0.00027 0.00051 0.00024 2.03132 A1 1.81206 0.01065 0.06877 -0.00423 0.06436 1.87642 A2 1.84603 0.01131 0.04909 0.01070 0.05999 1.90603 A3 2.02619 -0.01420 -0.03034 -0.00413 -0.03461 1.99158 A4 1.90355 -0.00402 -0.02955 0.00329 -0.02572 1.87783 A5 1.93094 -0.00137 -0.03491 -0.01029 -0.04523 1.88571 A6 1.93753 -0.00118 -0.02042 0.00522 -0.01515 1.92238 A7 1.80302 0.01479 0.08848 0.00952 0.09807 1.90109 A8 1.87290 0.00368 0.01759 -0.00351 0.01392 1.88682 A9 2.01706 -0.01131 -0.02599 -0.00532 -0.03151 1.98555 A10 1.89385 -0.00331 -0.02503 0.00470 -0.01984 1.87401 A11 1.94602 -0.00429 -0.03103 0.00236 -0.02859 1.91742 A12 1.92386 0.00144 -0.02173 -0.00644 -0.02830 1.89556 A13 2.20406 -0.00639 -0.02592 0.00222 -0.02181 2.18225 A14 1.98620 0.00246 0.03128 -0.00436 0.02881 2.01501 A15 2.07626 0.00471 0.00490 0.00274 0.00951 2.08576 A16 2.12160 0.00066 0.00462 -0.00010 0.00416 2.12575 A17 2.11349 0.00328 0.00986 0.00128 0.01078 2.12427 A18 2.04776 -0.00393 -0.01424 -0.00038 -0.01499 2.03277 A19 2.19677 -0.00595 -0.02436 -0.00086 -0.02297 2.17381 A20 1.99037 0.00235 0.03257 -0.00116 0.03367 2.02403 A21 2.07715 0.00443 0.00377 0.00211 0.00813 2.08527 A22 2.12166 0.00064 0.00405 -0.00038 0.00342 2.12508 A23 2.11596 0.00318 0.00911 0.00197 0.01082 2.12678 A24 2.04541 -0.00382 -0.01305 -0.00110 -0.01441 2.03100 D1 -0.60280 -0.00114 0.17348 -0.19381 -0.02033 -0.62312 D2 1.39638 0.00329 0.19741 -0.18565 0.01158 1.40795 D3 -2.73293 0.00023 0.16506 -0.20046 -0.03543 -2.76836 D4 -2.60598 -0.00572 0.15009 -0.19997 -0.04969 -2.65567 D5 -0.60680 -0.00129 0.17402 -0.19182 -0.01779 -0.62459 D6 1.54708 -0.00435 0.14167 -0.20663 -0.06480 1.48228 D7 1.52025 -0.00353 0.15985 -0.21229 -0.05241 1.46783 D8 -2.76376 0.00090 0.18378 -0.20414 -0.02051 -2.78428 D9 -0.60988 -0.00215 0.15144 -0.21894 -0.06752 -0.67740 D10 1.97280 0.00260 0.07778 -0.01150 0.06576 2.03856 D11 -0.97009 -0.00269 -0.13724 -0.01523 -0.15234 -1.12242 D12 -2.25178 0.00575 0.12059 -0.02762 0.09288 -2.15890 D13 1.08852 0.00045 -0.09443 -0.03135 -0.12522 0.96330 D14 -0.13583 -0.00107 0.05082 -0.02692 0.02354 -0.11229 D15 -3.07871 -0.00637 -0.16420 -0.03064 -0.19455 3.00992 D16 -1.98388 0.00098 -0.06935 0.01334 -0.05580 -2.03968 D17 0.94656 0.00627 0.15453 0.01409 0.16828 1.11483 D18 2.24751 -0.00731 -0.14326 0.00282 -0.14027 2.10724 D19 -1.10523 -0.00202 0.08062 0.00358 0.08380 -1.02143 D20 0.14295 -0.00127 -0.08080 -0.00032 -0.08066 0.06229 D21 3.07339 0.00401 0.14307 0.00044 0.14341 -3.06638 D22 -3.00551 -0.00423 -0.14502 0.00297 -0.14254 3.13513 D23 0.16482 -0.00467 -0.17084 -0.03119 -0.20251 -0.03769 D24 -0.07184 0.00099 0.07888 0.00615 0.08550 0.01366 D25 3.09850 0.00055 0.05306 -0.02801 0.02553 3.12402 D26 2.99065 0.00462 0.15715 -0.00365 0.15392 -3.13861 D27 -0.17006 0.00447 0.17368 0.02754 0.20164 0.03158 D28 0.06971 -0.00059 -0.07560 -0.00406 -0.08008 -0.01036 D29 -3.09100 -0.00074 -0.05906 0.02713 -0.03236 -3.12336 Item Value Threshold Converged? Maximum Force 0.054793 0.000450 NO RMS Force 0.011577 0.000300 NO Maximum Displacement 0.239437 0.001800 NO RMS Displacement 0.078771 0.001200 NO Predicted change in Energy=-2.842494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712377 0.520451 0.166254 2 6 0 1.150387 -0.945699 -0.131418 3 1 0 1.324897 1.177117 -0.450352 4 1 0 0.925707 0.753254 1.206576 5 1 0 1.408857 -1.029897 -1.185927 6 1 0 2.051793 -1.152163 0.441430 7 6 0 -0.744759 0.807420 -0.145285 8 6 0 -1.649339 1.154594 0.738488 9 1 0 -1.020742 0.727611 -1.184125 10 1 0 -2.666778 1.351364 0.458999 11 1 0 -1.417057 1.229510 1.784967 12 6 0 0.100919 -1.982263 0.226647 13 6 0 0.256096 -2.914716 1.136676 14 1 0 -0.818340 -1.932027 -0.327546 15 1 0 -0.516519 -3.627983 1.352156 16 1 0 1.152838 -2.990027 1.724601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558865 0.000000 3 H 1.089309 2.153723 0.000000 4 H 1.087188 2.174202 1.756253 0.000000 5 H 2.171879 1.088983 2.327881 3.022769 0.000000 6 H 2.160416 1.087802 2.597922 2.341822 1.754025 7 C 1.517450 2.581705 2.124433 2.149633 3.016079 8 C 2.511431 3.606443 3.203111 2.647837 4.222313 9 H 2.206840 2.936318 2.498500 3.082982 2.998631 10 H 3.492105 4.493978 4.097651 3.717870 4.998698 11 H 2.767216 3.872446 3.538037 2.459654 4.681551 12 C 2.577034 1.517912 3.455160 3.020528 2.147805 13 C 3.598650 2.506959 4.517088 3.729245 3.205602 14 H 2.932845 2.210700 3.778269 3.550488 2.551678 15 H 4.486207 3.489157 5.452416 4.614808 4.110838 16 H 3.865994 2.761176 4.703735 3.785775 3.518356 6 7 8 9 10 6 H 0.000000 7 C 3.464809 0.000000 8 C 4.371241 1.311429 0.000000 9 H 3.951765 1.077834 2.067339 0.000000 10 H 5.341616 2.086909 1.073319 2.407978 0.000000 11 H 4.417055 2.087107 1.074563 3.037183 1.826155 12 C 2.130987 2.938680 3.628396 3.254508 4.339032 13 C 2.610457 4.061949 4.510933 4.503663 5.215541 14 H 3.071998 2.746489 3.369602 2.801494 3.849160 15 H 3.681757 4.686921 4.953072 5.065389 5.496839 16 H 2.415035 4.638745 5.099265 5.196727 5.919365 11 12 13 14 15 11 H 0.000000 12 C 3.879188 0.000000 13 C 4.516008 1.312136 0.000000 14 H 3.849219 1.074565 2.064954 0.000000 15 H 4.959187 2.087198 1.073367 2.405985 0.000000 16 H 4.940900 2.089495 1.074929 3.035822 1.825501 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 -0.724040 1.034894 0.353920 2 6 0 0.759457 1.066748 -0.123867 3 1 0 -1.149873 2.019902 0.166785 4 1 0 -0.750521 0.863990 1.427264 5 1 0 0.831335 1.693956 -1.011182 6 1 0 1.355552 1.536767 0.655279 7 6 0 -1.583285 0.008000 -0.360110 8 6 0 -2.163790 -1.018129 0.214277 9 1 0 -1.721140 0.173236 -1.416244 10 1 0 -2.766650 -1.710861 -0.341328 11 1 0 -2.037636 -1.225416 1.261083 12 6 0 1.338050 -0.306129 -0.414551 13 6 0 2.343680 -0.842695 0.235453 14 1 0 0.880046 -0.848600 -1.221179 15 1 0 2.719149 -1.817840 -0.009966 16 1 0 2.819302 -0.341273 1.058759 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0295040 2.1155336 1.7435287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.1672062782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.688336915 A.U. after 11 cycles Convg = 0.8770D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001823771 0.003084333 0.000096203 2 6 -0.000303523 -0.003929852 0.001766137 3 1 0.000125684 -0.000285527 0.003194478 4 1 -0.003078842 -0.001138807 -0.002038245 5 1 -0.002654654 -0.001101985 0.001655677 6 1 -0.000670103 0.000819887 -0.003248273 7 6 0.008243050 -0.001322244 -0.005755733 8 6 -0.003567243 -0.001194268 0.004834400 9 1 0.000386647 -0.000304634 0.000184254 10 1 -0.000027251 0.000607071 0.000161591 11 1 -0.000114251 0.001243740 -0.000169638 12 6 0.002255055 0.005907641 -0.005421230 13 6 0.000582253 -0.001539458 0.005544242 14 1 0.000068011 0.000564838 -0.000050695 15 1 0.000312259 -0.000427575 -0.000149852 16 1 0.000266679 -0.000983158 -0.000603317 ------------------------------------------------------------------- Cartesian Forces: Max 0.008243050 RMS 0.002609570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005984453 RMS 0.001614094 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 DE= -3.53D-03 DEPred=-2.84D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 7.87D-01 DXNew= 8.9493D-01 2.3619D+00 Trust test= 1.24D+00 RLast= 7.87D-01 DXMaxT set to 8.95D-01 ITU= 1 -1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00177 0.00240 0.01017 0.01418 Eigenvalues --- 0.02494 0.03060 0.03070 0.03073 0.03942 Eigenvalues --- 0.04089 0.05466 0.05713 0.09098 0.09426 Eigenvalues --- 0.12796 0.13035 0.14948 0.15748 0.15997 Eigenvalues --- 0.16000 0.16000 0.16038 0.20140 0.21978 Eigenvalues --- 0.22009 0.26154 0.28519 0.29874 0.31345 Eigenvalues --- 0.31356 0.31391 0.33606 0.33859 0.33874 Eigenvalues --- 0.33875 0.33882 0.34530 0.40821 0.58062 Eigenvalues --- 0.60488 0.97437 RFO step: Lambda=-2.47970500D-03 EMin= 3.31922722D-04 Quartic linear search produced a step of 0.70580. Iteration 1 RMS(Cart)= 0.14958935 RMS(Int)= 0.05994806 Iteration 2 RMS(Cart)= 0.10447642 RMS(Int)= 0.00342832 Iteration 3 RMS(Cart)= 0.00538109 RMS(Int)= 0.00029431 Iteration 4 RMS(Cart)= 0.00001416 RMS(Int)= 0.00029423 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94583 0.00071 -0.01472 0.02027 0.00555 2.95138 R2 2.05850 -0.00191 0.00752 -0.00127 0.00624 2.06474 R3 2.05449 -0.00280 0.00965 -0.00131 0.00834 2.06283 R4 2.86756 -0.00476 0.01855 -0.00640 0.01214 2.87971 R5 2.05788 -0.00215 0.00757 -0.00226 0.00531 2.06319 R6 2.05565 -0.00242 0.00920 -0.00028 0.00892 2.06456 R7 2.86844 -0.00497 0.01927 -0.00714 0.01212 2.88056 R8 2.47824 0.00598 -0.01312 -0.00743 -0.02054 2.45770 R9 2.03681 -0.00025 0.00053 -0.00244 -0.00191 2.03490 R10 2.02828 0.00010 -0.00013 0.00010 -0.00003 2.02825 R11 2.03063 -0.00010 0.00054 -0.00065 -0.00011 2.03052 R12 2.47958 0.00556 -0.01269 -0.00791 -0.02060 2.45898 R13 2.03063 -0.00001 -0.00036 -0.00092 -0.00128 2.02936 R14 2.02837 0.00003 0.00008 0.00011 0.00019 2.02856 R15 2.03132 -0.00004 0.00042 -0.00072 -0.00030 2.03102 A1 1.87642 0.00124 -0.01871 -0.01013 -0.02890 1.84752 A2 1.90603 0.00083 -0.00344 -0.01552 -0.01907 1.88696 A3 1.99158 -0.00205 0.00387 -0.00347 0.00045 1.99203 A4 1.87783 -0.00044 0.00941 0.00803 0.01679 1.89462 A5 1.88571 0.00039 0.00063 0.02166 0.02216 1.90787 A6 1.92238 0.00011 0.00835 0.00046 0.00868 1.93105 A7 1.90109 0.00093 -0.01330 -0.01686 -0.03019 1.87089 A8 1.88682 0.00076 -0.00658 -0.00516 -0.01181 1.87501 A9 1.98555 -0.00157 0.00200 -0.00127 0.00081 1.98636 A10 1.87401 -0.00039 0.00934 0.00094 0.00972 1.88372 A11 1.91742 -0.00013 0.00876 0.01285 0.02152 1.93894 A12 1.89556 0.00046 0.00029 0.00948 0.00968 1.90524 A13 2.18225 -0.00108 0.00878 0.00559 0.01383 2.19609 A14 2.01501 0.00014 -0.00884 -0.01372 -0.02309 1.99192 A15 2.08576 0.00094 0.00214 0.00695 0.00856 2.09432 A16 2.12575 0.00012 -0.00138 0.00090 -0.00124 2.12451 A17 2.12427 0.00038 -0.00159 0.00033 -0.00203 2.12224 A18 2.03277 -0.00045 0.00270 0.00105 0.00299 2.03576 A19 2.17381 -0.00114 0.00651 0.00528 0.01123 2.18503 A20 2.02403 0.00007 -0.00662 -0.01543 -0.02261 2.00143 A21 2.08527 0.00107 0.00222 0.00941 0.01107 2.09635 A22 2.12508 0.00010 -0.00137 0.00084 -0.00119 2.12389 A23 2.12678 0.00036 -0.00086 0.00047 -0.00105 2.12573 A24 2.03100 -0.00043 0.00200 0.00065 0.00199 2.03299 D1 -0.62312 -0.00154 -0.17614 -0.18439 -0.36052 -0.98365 D2 1.40795 -0.00110 -0.17594 -0.19510 -0.37087 1.03708 D3 -2.76836 -0.00098 -0.17895 -0.18756 -0.36643 -3.13479 D4 -2.65567 -0.00214 -0.17505 -0.18018 -0.35541 -3.01108 D5 -0.62459 -0.00169 -0.17485 -0.19090 -0.36575 -0.99035 D6 1.48228 -0.00158 -0.17786 -0.18335 -0.36132 1.12096 D7 1.46783 -0.00146 -0.18608 -0.16633 -0.35248 1.11536 D8 -2.78428 -0.00101 -0.18588 -0.17704 -0.36282 3.13609 D9 -0.67740 -0.00090 -0.18889 -0.16949 -0.35839 -1.03579 D10 2.03856 -0.00029 -0.02613 0.07188 0.04577 2.08433 D11 -1.12242 -0.00004 0.02047 -0.00004 0.02047 -1.10195 D12 -2.15890 0.00026 -0.04691 0.07204 0.02494 -2.13396 D13 0.96330 0.00051 -0.00031 0.00012 -0.00035 0.96295 D14 -0.11229 0.00003 -0.03078 0.09451 0.06386 -0.04843 D15 3.00992 0.00027 0.01582 0.02259 0.03856 3.04848 D16 -2.03968 0.00002 0.02530 -0.08345 -0.05819 -2.09787 D17 1.11483 -0.00033 -0.02535 -0.01609 -0.04146 1.07337 D18 2.10724 0.00002 0.03461 -0.07026 -0.03551 2.07174 D19 -1.02143 -0.00033 -0.01604 -0.00290 -0.01878 -1.04021 D20 0.06229 0.00030 0.01843 -0.08412 -0.06583 -0.00354 D21 -3.06638 -0.00006 -0.03222 -0.01676 -0.04910 -3.11548 D22 3.13513 -0.00036 0.03465 -0.06181 -0.02715 3.10798 D23 -0.03769 0.00115 0.01640 0.02859 0.04497 0.00729 D24 0.01366 -0.00060 -0.01322 0.01302 -0.00018 0.01348 D25 3.12402 0.00091 -0.03146 0.10342 0.07195 -3.08721 D26 -3.13861 0.00024 -0.03792 0.05701 0.01907 -3.11954 D27 0.03158 -0.00115 -0.01967 -0.02746 -0.04713 -0.01555 D28 -0.01036 0.00060 0.01399 -0.01272 0.00127 -0.00910 D29 -3.12336 -0.00079 0.03225 -0.09720 -0.06493 3.09490 Item Value Threshold Converged? Maximum Force 0.005984 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.706527 0.001800 NO RMS Displacement 0.249836 0.001200 NO Predicted change in Energy=-3.602936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661459 0.480368 0.268418 2 6 0 1.042654 -0.974693 -0.151950 3 1 0 1.414168 1.129176 -0.185764 4 1 0 0.748905 0.553944 1.354021 5 1 0 1.081433 -0.995796 -1.242848 6 1 0 2.049428 -1.170878 0.224236 7 6 0 -0.724272 0.918514 -0.189811 8 6 0 -1.703847 1.279311 0.585888 9 1 0 -0.843248 0.954581 -1.259435 10 1 0 -2.646496 1.605800 0.189911 11 1 0 -1.596953 1.300550 1.654852 12 6 0 0.092068 -2.039044 0.383884 13 6 0 0.432066 -3.025002 1.162023 14 1 0 -0.922992 -1.944443 0.046332 15 1 0 -0.281990 -3.756008 1.490789 16 1 0 1.447953 -3.169832 1.481595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561801 0.000000 3 H 1.092613 2.136687 0.000000 4 H 1.091602 2.165864 1.773247 0.000000 5 H 2.153918 1.091791 2.396590 3.042367 0.000000 6 H 2.157551 1.092520 2.421137 2.437783 1.766353 7 C 1.523876 2.589922 2.148795 2.164851 2.834438 8 C 2.516698 3.628802 3.215588 2.670614 4.034621 9 H 2.196214 2.916375 2.505829 3.086359 2.740190 10 H 3.495044 4.515046 4.105764 3.740361 4.766399 11 H 2.774044 3.925403 3.533282 2.480115 4.565481 12 C 2.585533 1.524328 3.479952 2.845380 2.171052 13 C 3.624744 2.510600 4.476410 3.598069 3.212905 14 H 2.905085 2.200794 3.868245 3.278297 2.565080 15 H 4.509010 3.491273 5.436249 4.433637 4.117094 16 H 3.926109 2.766112 4.611149 3.790969 3.504762 6 7 8 9 10 6 H 0.000000 7 C 3.497200 0.000000 8 C 4.496809 1.300558 0.000000 9 H 3.884125 1.076825 2.061867 0.000000 10 H 5.455532 2.076414 1.073304 2.403413 0.000000 11 H 4.631491 2.076127 1.074505 3.029989 1.827777 12 C 2.147198 3.121328 3.778570 3.540778 4.563141 13 C 2.633074 4.326187 4.839542 4.829800 5.645075 14 H 3.076579 2.879545 3.360572 3.180523 3.949090 15 H 3.704398 4.987103 5.309893 5.483466 6.002680 16 H 2.436912 4.922066 5.525487 5.456522 6.421809 11 12 13 14 15 11 H 0.000000 12 C 3.952346 0.000000 13 C 4.803144 1.301235 0.000000 14 H 3.683957 1.073889 2.061203 0.000000 15 H 5.227316 2.076806 1.073468 2.403978 0.000000 16 H 5.411634 2.078960 1.074769 3.030337 1.826578 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 -0.685037 0.942886 0.430548 2 6 0 0.732660 0.980017 -0.223651 3 1 0 -1.035744 1.977622 0.441903 4 1 0 -0.574172 0.602382 1.461742 5 1 0 0.623494 1.447587 -1.204195 6 1 0 1.359775 1.630056 0.390984 7 6 0 -1.693084 0.077239 -0.315571 8 6 0 -2.307200 -0.963028 0.166256 9 1 0 -1.913957 0.418881 -1.312590 10 1 0 -3.029865 -1.508837 -0.409789 11 1 0 -2.143267 -1.296657 1.174412 12 6 0 1.393148 -0.388922 -0.339134 13 6 0 2.526235 -0.723313 0.206309 14 1 0 0.860124 -1.093801 -0.949272 15 1 0 2.950425 -1.700163 0.071548 16 1 0 3.102851 -0.026335 0.786709 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8398048 1.9018431 1.6325552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 216.5631829011 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.690146064 A.U. after 13 cycles Convg = 0.4271D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000960661 -0.002484498 0.005358981 2 6 0.000283884 -0.000628885 0.002843753 3 1 -0.004572821 0.000797056 0.003894610 4 1 -0.001795634 0.001949147 -0.005449290 5 1 -0.001573799 -0.004618654 0.003734026 6 1 -0.004350845 0.000133389 -0.003786800 7 6 0.026779151 -0.007661015 -0.014792824 8 6 -0.012959256 0.007331038 0.013564669 9 1 -0.001725305 -0.001903727 -0.000686613 10 1 -0.000639035 -0.000555390 0.000725181 11 1 -0.001670830 -0.001462362 0.000335689 12 6 -0.002148389 0.023028699 -0.020266176 13 6 0.007229938 -0.015111701 0.009724287 14 1 -0.001903725 0.000971145 0.001821531 15 1 0.000356695 0.000072230 0.000980496 16 1 -0.000349369 0.000143527 0.001998479 ------------------------------------------------------------------- Cartesian Forces: Max 0.026779151 RMS 0.007821581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021697831 RMS 0.004709771 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.81D-03 DEPred=-3.60D-03 R= 5.02D-01 SS= 1.41D+00 RLast= 1.10D+00 DXNew= 1.5051D+00 3.3141D+00 Trust test= 5.02D-01 RLast= 1.10D+00 DXMaxT set to 1.51D+00 ITU= 1 1 -1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00232 0.00325 0.01302 0.01451 Eigenvalues --- 0.02845 0.03069 0.03073 0.03323 0.03976 Eigenvalues --- 0.04153 0.05524 0.05795 0.09337 0.09372 Eigenvalues --- 0.12854 0.13056 0.14988 0.15820 0.15997 Eigenvalues --- 0.16000 0.16000 0.16038 0.20233 0.21984 Eigenvalues --- 0.22040 0.26190 0.28519 0.29315 0.31336 Eigenvalues --- 0.31347 0.31378 0.33538 0.33855 0.33873 Eigenvalues --- 0.33875 0.33882 0.34042 0.39621 0.57923 Eigenvalues --- 0.60483 0.98692 RFO step: Lambda=-4.57006107D-03 EMin= 4.62741378D-04 Quartic linear search produced a step of -0.16896. Iteration 1 RMS(Cart)= 0.12003431 RMS(Int)= 0.00698995 Iteration 2 RMS(Cart)= 0.00928955 RMS(Int)= 0.00135421 Iteration 3 RMS(Cart)= 0.00006048 RMS(Int)= 0.00135353 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00135353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95138 -0.00352 -0.00094 -0.05349 -0.05443 2.89695 R2 2.06474 -0.00430 -0.00105 -0.00368 -0.00473 2.06001 R3 2.06283 -0.00543 -0.00141 -0.01264 -0.01405 2.04878 R4 2.87971 -0.00986 -0.00205 -0.01794 -0.01999 2.85972 R5 2.06319 -0.00370 -0.00090 -0.00664 -0.00754 2.05564 R6 2.06456 -0.00534 -0.00151 -0.00887 -0.01037 2.05419 R7 2.88056 -0.01036 -0.00205 -0.01847 -0.02052 2.86004 R8 2.45770 0.02170 0.00347 0.02165 0.02512 2.48282 R9 2.03490 0.00081 0.00032 0.00181 0.00213 2.03703 R10 2.02825 0.00012 0.00001 0.00123 0.00124 2.02949 R11 2.03052 0.00014 0.00002 0.00102 0.00104 2.03156 R12 2.45898 0.02077 0.00348 0.02080 0.02429 2.48326 R13 2.02936 0.00131 0.00022 0.00013 0.00035 2.02971 R14 2.02856 0.00001 -0.00003 0.00088 0.00085 2.02941 R15 2.03102 0.00024 0.00005 0.00161 0.00166 2.03268 A1 1.84752 0.00554 0.00488 0.03573 0.04040 1.88791 A2 1.88696 0.00391 0.00322 0.01959 0.02262 1.90957 A3 1.99203 -0.00798 -0.00008 -0.00665 -0.00656 1.98546 A4 1.89462 -0.00207 -0.00284 -0.00598 -0.00979 1.88483 A5 1.90787 -0.00018 -0.00374 -0.03426 -0.03795 1.86992 A6 1.93105 0.00111 -0.00147 -0.00659 -0.00811 1.92294 A7 1.87089 0.00539 0.00510 0.01975 0.02453 1.89542 A8 1.87501 0.00258 0.00200 0.02656 0.02838 1.90338 A9 1.98636 -0.00660 -0.00014 -0.00701 -0.00706 1.97929 A10 1.88372 -0.00151 -0.00164 0.00333 0.00090 1.88462 A11 1.93894 -0.00166 -0.00364 -0.03187 -0.03546 1.90349 A12 1.90524 0.00211 -0.00164 -0.00811 -0.00976 1.89548 A13 2.19609 -0.00360 -0.00234 -0.01272 -0.01902 2.17706 A14 1.99192 0.00277 0.00390 0.01920 0.01905 2.01098 A15 2.09432 0.00088 -0.00145 -0.00028 -0.00563 2.08870 A16 2.12451 0.00035 0.00021 0.00001 -0.00040 2.12411 A17 2.12224 0.00103 0.00034 0.00392 0.00364 2.12588 A18 2.03576 -0.00131 -0.00050 -0.00187 -0.00300 2.03276 A19 2.18503 -0.00330 -0.00190 -0.02097 -0.02746 2.15757 A20 2.00143 0.00230 0.00382 0.02772 0.02677 2.02820 A21 2.09635 0.00103 -0.00187 -0.00227 -0.00861 2.08774 A22 2.12389 0.00031 0.00020 -0.00102 -0.00147 2.12242 A23 2.12573 0.00091 0.00018 0.00503 0.00455 2.13028 A24 2.03299 -0.00116 -0.00034 -0.00207 -0.00306 2.02993 D1 -0.98365 -0.00091 0.06091 -0.16951 -0.10858 -1.09223 D2 1.03708 0.00131 0.06266 -0.14265 -0.07958 0.95750 D3 -3.13479 0.00162 0.06191 -0.13864 -0.07643 3.07197 D4 -3.01108 -0.00318 0.06005 -0.18996 -0.13033 -3.14141 D5 -0.99035 -0.00096 0.06180 -0.16310 -0.10132 -1.09167 D6 1.12096 -0.00064 0.06105 -0.15908 -0.09817 1.02279 D7 1.11536 -0.00205 0.05955 -0.19162 -0.13234 0.98302 D8 3.13609 0.00016 0.06130 -0.16476 -0.10333 3.03276 D9 -1.03579 0.00048 0.06055 -0.16074 -0.10018 -1.13597 D10 2.08433 -0.00116 -0.00773 -0.13971 -0.14780 1.93653 D11 -1.10195 0.00007 -0.00346 0.02280 0.01962 -1.08233 D12 -2.13396 0.00064 -0.00421 -0.12254 -0.12720 -2.26115 D13 0.96295 0.00187 0.00006 0.03997 0.04022 1.00317 D14 -0.04843 -0.00134 -0.01079 -0.15558 -0.16652 -0.21495 D15 3.04848 -0.00011 -0.00652 0.00693 0.00090 3.04937 D16 -2.09787 0.00075 0.00983 0.15429 0.16475 -1.93312 D17 1.07337 -0.00050 0.00700 -0.02153 -0.01494 1.05843 D18 2.07174 -0.00032 0.00600 0.15733 0.16387 2.23560 D19 -1.04021 -0.00157 0.00317 -0.01848 -0.01582 -1.05603 D20 -0.00354 0.00122 0.01112 0.17778 0.18931 0.18578 D21 -3.11548 -0.00003 0.00830 0.00197 0.00962 -3.10586 D22 3.10798 0.00133 0.00459 0.10420 0.10812 -3.06708 D23 0.00729 -0.00102 -0.00760 0.04240 0.03415 0.04144 D24 0.01348 0.00000 0.00003 -0.06747 -0.06679 -0.05331 D25 -3.08721 -0.00235 -0.01216 -0.12927 -0.14076 3.05522 D26 -3.11954 -0.00133 -0.00322 -0.11587 -0.11803 3.04561 D27 -0.01555 0.00086 0.00796 -0.05227 -0.04327 -0.05882 D28 -0.00910 0.00000 -0.00021 0.06926 0.06801 0.05891 D29 3.09490 0.00218 0.01097 0.13286 0.14277 -3.04552 Item Value Threshold Converged? Maximum Force 0.021698 0.000450 NO RMS Force 0.004710 0.000300 NO Maximum Displacement 0.527637 0.001800 NO RMS Displacement 0.121792 0.001200 NO Predicted change in Energy=-3.310493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697199 0.449881 0.284899 2 6 0 1.012648 -0.965634 -0.211991 3 1 0 1.466392 1.122662 -0.094635 4 1 0 0.739953 0.469398 1.368045 5 1 0 0.966368 -0.970198 -1.298797 6 1 0 2.025973 -1.227313 0.081832 7 6 0 -0.636156 0.981313 -0.194494 8 6 0 -1.680465 1.187659 0.575603 9 1 0 -0.733145 1.081706 -1.263370 10 1 0 -2.624974 1.502863 0.173190 11 1 0 -1.643383 1.021337 1.637064 12 6 0 0.066844 -2.016855 0.327429 13 6 0 0.422003 -2.939930 1.192656 14 1 0 -0.970540 -1.894754 0.077306 15 1 0 -0.294500 -3.615988 1.620287 16 1 0 1.436117 -3.039599 1.537118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532999 0.000000 3 H 1.090109 2.140241 0.000000 4 H 1.084166 2.151788 1.758949 0.000000 5 H 2.144100 1.087800 2.465784 3.039037 0.000000 6 H 2.149385 1.087031 2.422118 2.487373 1.759263 7 C 1.513299 2.551364 2.109658 2.144122 2.756077 8 C 2.506415 3.536924 3.218098 2.646184 3.895568 9 H 2.200505 2.888735 2.491100 3.077220 2.664565 10 H 3.486845 4.412951 4.117713 3.717319 4.602230 11 H 2.762832 3.797572 3.560863 2.461157 4.404122 12 C 2.546359 1.513468 3.463154 2.778024 2.132896 13 C 3.520024 2.493941 4.387769 3.428611 3.222346 14 H 2.884746 2.209070 3.882396 3.190770 2.549524 15 H 4.392951 3.477105 5.338211 4.221860 4.136550 16 H 3.780280 2.745913 4.470788 3.581381 3.541962 6 7 8 9 10 6 H 0.000000 7 C 3.470060 0.000000 8 C 4.451245 1.313853 0.000000 9 H 3.841077 1.077952 2.071343 0.000000 10 H 5.393841 2.088685 1.073958 2.412488 0.000000 11 H 4.575953 2.090625 1.075053 3.040509 1.827106 12 C 2.126471 3.123400 3.658359 3.573752 4.433745 13 C 2.596094 4.291856 4.673127 4.851802 5.482863 14 H 3.069949 2.908170 3.202119 3.273084 3.780232 15 H 3.668406 4.954325 5.107572 5.529576 5.807567 16 H 2.397950 4.843606 5.339223 5.434481 6.243934 11 12 13 14 15 11 H 0.000000 12 C 3.724329 0.000000 13 C 4.489426 1.314086 0.000000 14 H 3.374782 1.074074 2.067746 0.000000 15 H 4.829550 2.087888 1.073918 2.408416 0.000000 16 H 5.097500 2.093862 1.075646 3.038703 1.825973 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 -0.644047 0.923215 0.485083 2 6 0 0.694191 0.983870 -0.260253 3 1 0 -1.010907 1.942295 0.608479 4 1 0 -0.488188 0.501621 1.471685 5 1 0 0.522829 1.408473 -1.246994 6 1 0 1.369862 1.644748 0.276724 7 6 0 -1.716703 0.149038 -0.249855 8 6 0 -2.199986 -1.010394 0.135328 9 1 0 -2.000686 0.553934 -1.207662 10 1 0 -2.913230 -1.550120 -0.459117 11 1 0 -1.880483 -1.482850 1.046613 12 6 0 1.359491 -0.367010 -0.412188 13 6 0 2.462760 -0.709265 0.214295 14 1 0 0.807699 -1.108674 -0.959084 15 1 0 2.860115 -1.704963 0.151095 16 1 0 2.998748 -0.021181 0.843797 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6738933 2.0009441 1.7036015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 218.3053125854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.690702218 A.U. after 13 cycles Convg = 0.3833D-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 -0.000202241 0.015913050 0.002915468 2 6 0.000390962 -0.012690954 -0.008779071 3 1 0.001300123 -0.002425754 0.002862572 4 1 -0.000368116 0.000313383 -0.000265484 5 1 0.001934222 0.000007784 0.000013641 6 1 -0.001003256 0.001407876 -0.002036502 7 6 -0.000537712 -0.015473619 -0.002797344 8 6 -0.003414125 0.000395849 0.001774533 9 1 0.001426192 0.004222335 0.000697978 10 1 0.000441407 0.001287562 0.000674070 11 1 0.000349086 0.001828298 -0.000220191 12 6 -0.001038525 0.012463562 0.009413759 13 6 0.000048293 -0.002897635 0.002813806 14 1 0.000159803 -0.002038602 -0.004511016 15 1 0.000781041 -0.001183221 -0.001026134 16 1 -0.000267155 -0.001129913 -0.001530086 ------------------------------------------------------------------- Cartesian Forces: Max 0.015913050 RMS 0.004805199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007632083 RMS 0.002302842 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -5.56D-04 DEPred=-3.31D-03 R= 1.68D-01 Trust test= 1.68D-01 RLast= 5.91D-01 DXMaxT set to 1.51D+00 ITU= 0 1 1 -1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00232 0.00329 0.01448 0.02021 Eigenvalues --- 0.02919 0.03069 0.03072 0.03872 0.03908 Eigenvalues --- 0.04566 0.05467 0.05888 0.09300 0.09412 Eigenvalues --- 0.12949 0.12982 0.14865 0.15694 0.15909 Eigenvalues --- 0.15999 0.16000 0.16053 0.20632 0.21995 Eigenvalues --- 0.22036 0.26725 0.28518 0.29240 0.31324 Eigenvalues --- 0.31346 0.31377 0.33314 0.33794 0.33873 Eigenvalues --- 0.33875 0.33886 0.33904 0.38779 0.56085 Eigenvalues --- 0.60478 0.70280 RFO step: Lambda=-1.31422429D-03 EMin= 1.06575866D-03 Quartic linear search produced a step of -0.43667. Iteration 1 RMS(Cart)= 0.06777004 RMS(Int)= 0.00218342 Iteration 2 RMS(Cart)= 0.00294986 RMS(Int)= 0.00021289 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00021285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89695 0.00763 0.02377 0.01294 0.03671 2.93366 R2 2.06001 -0.00158 0.00207 -0.00649 -0.00443 2.05558 R3 2.04878 -0.00027 0.00614 -0.00585 0.00029 2.04906 R4 2.85972 -0.00123 0.00873 -0.01156 -0.00284 2.85689 R5 2.05564 -0.00010 0.00329 -0.00316 0.00013 2.05577 R6 2.05419 -0.00182 0.00453 -0.00838 -0.00385 2.05034 R7 2.86004 -0.00158 0.00896 -0.01289 -0.00393 2.85611 R8 2.48282 0.00394 -0.01097 0.01581 0.00483 2.48766 R9 2.03703 -0.00043 -0.00093 -0.00114 -0.00207 2.03497 R10 2.02949 -0.00026 -0.00054 -0.00049 -0.00103 2.02846 R11 2.03156 -0.00049 -0.00045 -0.00074 -0.00120 2.03036 R12 2.48326 0.00398 -0.01060 0.01525 0.00464 2.48790 R13 2.02971 0.00066 -0.00015 0.00177 0.00162 2.03132 R14 2.02941 -0.00018 -0.00037 -0.00043 -0.00080 2.02861 R15 2.03268 -0.00064 -0.00072 -0.00104 -0.00176 2.03092 A1 1.88791 0.00049 -0.01764 0.01848 0.00098 1.88889 A2 1.90957 0.00254 -0.00988 0.00317 -0.00673 1.90284 A3 1.98546 -0.00731 0.00287 -0.01545 -0.01273 1.97274 A4 1.88483 -0.00157 0.00427 -0.00995 -0.00524 1.87959 A5 1.86992 0.00471 0.01657 0.01161 0.02819 1.89811 A6 1.92294 0.00136 0.00354 -0.00715 -0.00374 1.91920 A7 1.89542 0.00197 -0.01071 0.01115 0.00059 1.89602 A8 1.90338 0.00144 -0.01239 0.00893 -0.00336 1.90002 A9 1.97929 -0.00703 0.00308 -0.01204 -0.00898 1.97032 A10 1.88462 -0.00186 -0.00039 -0.00981 -0.00987 1.87475 A11 1.90349 0.00277 0.01548 -0.00839 0.00706 1.91055 A12 1.89548 0.00287 0.00426 0.01000 0.01426 1.90974 A13 2.17706 0.00089 0.00831 -0.00421 0.00422 2.18128 A14 2.01098 -0.00031 -0.00832 0.01261 0.00443 2.01540 A15 2.08870 -0.00024 0.00246 -0.00487 -0.00230 2.08640 A16 2.12411 0.00053 0.00018 0.00211 0.00259 2.12670 A17 2.12588 -0.00006 -0.00159 0.00046 -0.00082 2.12505 A18 2.03276 -0.00039 0.00131 -0.00315 -0.00153 2.03123 A19 2.15757 0.00242 0.01199 0.00002 0.01176 2.16933 A20 2.02820 -0.00194 -0.01169 0.00819 -0.00374 2.02445 A21 2.08774 0.00000 0.00376 -0.00207 0.00142 2.08916 A22 2.12242 0.00072 0.00064 0.00261 0.00354 2.12596 A23 2.13028 -0.00025 -0.00199 -0.00053 -0.00223 2.12806 A24 2.02993 -0.00038 0.00134 -0.00254 -0.00092 2.02901 D1 -1.09223 -0.00058 0.04742 0.00436 0.05178 -1.04046 D2 0.95750 -0.00089 0.03475 0.00390 0.03846 0.99597 D3 3.07197 -0.00087 0.03337 0.01504 0.04828 3.12025 D4 -3.14141 -0.00038 0.05691 0.00403 0.06116 -3.08024 D5 -1.09167 -0.00069 0.04424 0.00357 0.04785 -1.04382 D6 1.02279 -0.00067 0.04287 0.01470 0.05767 1.08046 D7 0.98302 0.00115 0.05779 0.02203 0.07991 1.06293 D8 3.03276 0.00084 0.04512 0.02157 0.06660 3.09935 D9 -1.13597 0.00085 0.04375 0.03271 0.07642 -1.05955 D10 1.93653 0.00164 0.06454 0.01440 0.07926 2.01580 D11 -1.08233 -0.00161 -0.00857 -0.01877 -0.02755 -1.10988 D12 -2.26115 0.00104 0.05554 0.03604 0.09189 -2.16927 D13 1.00317 -0.00220 -0.01756 0.00287 -0.01492 0.98825 D14 -0.21495 0.00258 0.07271 0.02699 0.09988 -0.11507 D15 3.04937 -0.00066 -0.00039 -0.00619 -0.00693 3.04244 D16 -1.93312 -0.00179 -0.07194 -0.06345 -0.13566 -2.06878 D17 1.05843 0.00186 0.00653 -0.01633 -0.00961 1.04882 D18 2.23560 -0.00160 -0.07156 -0.06368 -0.13545 2.10016 D19 -1.05603 0.00205 0.00691 -0.01655 -0.00940 -1.06543 D20 0.18578 -0.00254 -0.08267 -0.05289 -0.13577 0.05001 D21 -3.10586 0.00111 -0.00420 -0.00576 -0.00971 -3.11557 D22 -3.06708 -0.00292 -0.04721 -0.01213 -0.05896 -3.12604 D23 0.04144 -0.00013 -0.01491 -0.03385 -0.04838 -0.00694 D24 -0.05331 0.00045 0.02916 0.02356 0.05234 -0.00097 D25 3.05522 0.00325 0.06146 0.00184 0.06291 3.11813 D26 3.04561 0.00325 0.05154 0.02161 0.07282 3.11843 D27 -0.05882 0.00025 0.01889 0.03691 0.05548 -0.00334 D28 0.05891 -0.00038 -0.02970 -0.02788 -0.05724 0.00167 D29 -3.04552 -0.00338 -0.06234 -0.01258 -0.07459 -3.12011 Item Value Threshold Converged? Maximum Force 0.007632 0.000450 NO RMS Force 0.002303 0.000300 NO Maximum Displacement 0.233804 0.001800 NO RMS Displacement 0.067829 0.001200 NO Predicted change in Energy=-1.556521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690371 0.480104 0.268640 2 6 0 1.040114 -0.966031 -0.174524 3 1 0 1.440905 1.152413 -0.141158 4 1 0 0.747505 0.542081 1.349677 5 1 0 1.042145 -1.005525 -1.261673 6 1 0 2.044503 -1.202484 0.160891 7 6 0 -0.673967 0.929483 -0.202713 8 6 0 -1.687570 1.218261 0.586056 9 1 0 -0.796908 0.994319 -1.270564 10 1 0 -2.640990 1.519821 0.195840 11 1 0 -1.610825 1.145060 1.655228 12 6 0 0.074580 -1.996009 0.365094 13 6 0 0.414664 -2.983089 1.167153 14 1 0 -0.953354 -1.875877 0.074586 15 1 0 -0.308847 -3.680972 1.543826 16 1 0 1.428012 -3.125010 1.495783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552423 0.000000 3 H 1.087766 2.156282 0.000000 4 H 1.084318 2.164072 1.753823 0.000000 5 H 2.161642 1.087869 2.463993 3.049761 0.000000 6 H 2.162494 1.084993 2.449715 2.477684 1.751343 7 C 1.511799 2.555747 2.127480 2.140228 2.794762 8 C 2.510027 3.576293 3.212558 2.640062 3.976264 9 H 2.201264 2.901538 2.511644 3.074962 2.716905 10 H 3.490599 4.457259 4.112228 3.710689 4.697574 11 H 2.767724 3.851256 3.541202 2.453297 4.491278 12 C 2.553358 1.511390 3.469250 2.804305 2.136262 13 C 3.588460 2.501961 4.457267 3.545549 3.194322 14 H 2.879260 2.205401 3.866467 3.219519 2.554432 15 H 4.465321 3.484728 5.409475 4.357493 4.105366 16 H 3.879025 2.757096 4.579966 3.732558 3.499239 6 7 8 9 10 6 H 0.000000 7 C 3.473841 0.000000 8 C 4.468685 1.316412 0.000000 9 H 3.866345 1.076858 2.071344 0.000000 10 H 5.419042 2.092014 1.073413 2.413946 0.000000 11 H 4.594065 2.091918 1.074419 3.040632 1.825239 12 C 2.133537 3.072659 3.672265 3.518086 4.445675 13 C 2.615243 4.286009 4.733752 4.819766 5.527808 14 H 3.073769 2.832843 3.220926 3.173631 3.793888 15 H 3.686960 4.943684 5.178869 5.478809 5.856979 16 H 2.420353 4.872589 5.422035 5.437997 6.310395 11 12 13 14 15 11 H 0.000000 12 C 3.790956 0.000000 13 C 4.624115 1.316542 0.000000 14 H 3.472284 1.074930 2.071496 0.000000 15 H 4.999814 2.091776 1.073495 2.415041 0.000000 16 H 5.243420 2.094010 1.074715 3.041552 1.824303 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 -0.675393 0.949596 0.453630 2 6 0 0.715487 0.987855 -0.234854 3 1 0 -1.049179 1.968815 0.522263 4 1 0 -0.559599 0.572354 1.463593 5 1 0 0.601606 1.425278 -1.224374 6 1 0 1.370909 1.638669 0.334421 7 6 0 -1.684454 0.111411 -0.297887 8 6 0 -2.235350 -0.994301 0.156925 9 1 0 -1.939553 0.465732 -1.282268 10 1 0 -2.937580 -1.558813 -0.426527 11 1 0 -1.990580 -1.391364 1.124811 12 6 0 1.348188 -0.379172 -0.358240 13 6 0 2.490311 -0.721084 0.200271 14 1 0 0.795533 -1.104421 -0.927504 15 1 0 2.893363 -1.711335 0.103606 16 1 0 3.062341 -0.030746 0.792915 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6964839 1.9760518 1.6797689 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6777119699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692273509 A.U. after 11 cycles Convg = 0.5218D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740186 0.001805420 0.002067976 2 6 -0.000739856 -0.001608845 -0.002565484 3 1 0.000006468 -0.000749712 0.000599712 4 1 -0.000504019 -0.000257165 -0.000228470 5 1 -0.000310244 0.000061538 0.000315734 6 1 -0.000167520 0.000374696 -0.000512175 7 6 0.000729487 -0.002341357 -0.000751393 8 6 -0.000121464 -0.001765753 0.000219345 9 1 0.000395487 0.000497869 -0.000389352 10 1 0.000195915 0.000653683 -0.000020479 11 1 0.000234311 0.000933500 0.000074362 12 6 0.000569238 0.001870680 0.001719210 13 6 -0.000179825 0.001073128 0.001087477 14 1 0.000343765 0.000308252 -0.000531704 15 1 0.000114678 -0.000435566 -0.000648536 16 1 0.000173765 -0.000420369 -0.000436225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002565484 RMS 0.000936545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003039702 RMS 0.000782273 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -1.57D-03 DEPred=-1.56D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 3.83D-01 DXNew= 2.5313D+00 1.1487D+00 Trust test= 1.01D+00 RLast= 3.83D-01 DXMaxT set to 1.51D+00 ITU= 1 0 1 1 -1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00232 0.00316 0.01423 0.02056 Eigenvalues --- 0.02924 0.03068 0.03075 0.03692 0.04160 Eigenvalues --- 0.04361 0.05480 0.05896 0.09256 0.09328 Eigenvalues --- 0.12879 0.12978 0.14944 0.15774 0.15973 Eigenvalues --- 0.16000 0.16000 0.16059 0.20596 0.21929 Eigenvalues --- 0.22002 0.25074 0.28511 0.29338 0.31295 Eigenvalues --- 0.31338 0.31355 0.33223 0.33682 0.33873 Eigenvalues --- 0.33875 0.33876 0.33944 0.38470 0.49560 Eigenvalues --- 0.60476 0.71975 RFO step: Lambda=-9.64110544D-04 EMin= 1.29606470D-03 Quartic linear search produced a step of 0.05761. Iteration 1 RMS(Cart)= 0.11624318 RMS(Int)= 0.00472091 Iteration 2 RMS(Cart)= 0.00824135 RMS(Int)= 0.00007787 Iteration 3 RMS(Cart)= 0.00003206 RMS(Int)= 0.00007654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93366 -0.00074 0.00211 0.00067 0.00279 2.93644 R2 2.05558 -0.00068 -0.00026 -0.00054 -0.00079 2.05479 R3 2.04906 -0.00027 0.00002 0.00250 0.00252 2.05158 R4 2.85689 -0.00162 -0.00016 -0.00137 -0.00153 2.85536 R5 2.05577 -0.00032 0.00001 0.00224 0.00224 2.05802 R6 2.05034 -0.00040 -0.00022 0.00083 0.00061 2.05095 R7 2.85611 -0.00186 -0.00023 -0.00265 -0.00288 2.85323 R8 2.48766 -0.00011 0.00028 -0.00240 -0.00213 2.48553 R9 2.03497 0.00037 -0.00012 0.00043 0.00031 2.03527 R10 2.02846 0.00002 -0.00006 0.00006 0.00000 2.02845 R11 2.03036 0.00003 -0.00007 0.00010 0.00003 2.03038 R12 2.48790 -0.00013 0.00027 -0.00252 -0.00225 2.48565 R13 2.03132 -0.00015 0.00009 -0.00016 -0.00006 2.03126 R14 2.02861 -0.00002 -0.00005 0.00011 0.00006 2.02868 R15 2.03092 0.00009 -0.00010 0.00005 -0.00005 2.03087 A1 1.88889 0.00046 0.00006 -0.00506 -0.00495 1.88394 A2 1.90284 0.00093 -0.00039 0.00040 0.00003 1.90287 A3 1.97274 -0.00304 -0.00073 -0.01894 -0.01968 1.95306 A4 1.87959 -0.00032 -0.00030 0.00532 0.00493 1.88452 A5 1.89811 0.00102 0.00162 0.01106 0.01258 1.91069 A6 1.91920 0.00105 -0.00022 0.00812 0.00781 1.92702 A7 1.89602 0.00071 0.00003 -0.00211 -0.00203 1.89398 A8 1.90002 0.00078 -0.00019 0.00064 0.00048 1.90050 A9 1.97032 -0.00301 -0.00052 -0.01773 -0.01824 1.95207 A10 1.87475 -0.00039 -0.00057 0.00237 0.00174 1.87649 A11 1.91055 0.00120 0.00041 0.01016 0.01049 1.92104 A12 1.90974 0.00082 0.00082 0.00747 0.00824 1.91798 A13 2.18128 -0.00039 0.00024 0.00235 0.00241 2.18369 A14 2.01540 -0.00009 0.00025 -0.00317 -0.00309 2.01231 A15 2.08640 0.00048 -0.00013 0.00107 0.00076 2.08715 A16 2.12670 -0.00008 0.00015 0.00019 0.00021 2.12691 A17 2.12505 0.00012 -0.00005 -0.00011 -0.00029 2.12476 A18 2.03123 -0.00001 -0.00009 0.00047 0.00025 2.03148 A19 2.16933 0.00027 0.00068 0.00528 0.00576 2.17508 A20 2.02445 -0.00076 -0.00022 -0.00821 -0.00862 2.01583 A21 2.08916 0.00050 0.00008 0.00323 0.00311 2.09227 A22 2.12596 -0.00008 0.00020 0.00035 0.00045 2.12641 A23 2.12806 0.00011 -0.00013 -0.00011 -0.00034 2.12772 A24 2.02901 -0.00001 -0.00005 0.00018 0.00003 2.02904 D1 -1.04046 -0.00028 0.00298 -0.18813 -0.18516 -1.22561 D2 0.99597 0.00007 0.00222 -0.18611 -0.18395 0.81202 D3 3.12025 -0.00032 0.00278 -0.18790 -0.18516 2.93509 D4 -3.08024 -0.00066 0.00352 -0.19187 -0.18830 3.01464 D5 -1.04382 -0.00031 0.00276 -0.18986 -0.18709 -1.23091 D6 1.08046 -0.00070 0.00332 -0.19164 -0.18830 0.89216 D7 1.06293 -0.00061 0.00460 -0.18968 -0.18504 0.87789 D8 3.09935 -0.00026 0.00384 -0.18767 -0.18383 2.91552 D9 -1.05955 -0.00065 0.00440 -0.18945 -0.18504 -1.24460 D10 2.01580 0.00047 0.00457 -0.01668 -0.01210 2.00370 D11 -1.10988 0.00005 -0.00159 -0.03481 -0.03637 -1.14625 D12 -2.16927 -0.00020 0.00529 -0.02756 -0.02236 -2.19163 D13 0.98825 -0.00062 -0.00086 -0.04570 -0.04664 0.94161 D14 -0.11507 0.00061 0.00575 -0.00996 -0.00415 -0.11922 D15 3.04244 0.00020 -0.00040 -0.02809 -0.02843 3.01402 D16 -2.06878 -0.00016 -0.00782 0.02253 0.01474 -2.05404 D17 1.04882 0.00018 -0.00055 0.03701 0.03642 1.08524 D18 2.10016 0.00010 -0.00780 0.02988 0.02217 2.12233 D19 -1.06543 0.00044 -0.00054 0.04436 0.04385 -1.02158 D20 0.05001 -0.00060 -0.00782 0.01677 0.00892 0.05893 D21 -3.11557 -0.00026 -0.00056 0.03124 0.03060 -3.08497 D22 -3.12604 -0.00080 -0.00340 -0.02012 -0.02352 3.13363 D23 -0.00694 0.00062 -0.00279 0.01035 0.00755 0.00061 D24 -0.00097 -0.00037 0.00302 -0.00133 0.00169 0.00072 D25 3.11813 0.00105 0.00362 0.02913 0.03276 -3.13229 D26 3.11843 0.00085 0.00420 0.02108 0.02532 -3.13943 D27 -0.00334 -0.00037 0.00320 -0.00471 -0.00147 -0.00481 D28 0.00167 0.00051 -0.00330 0.00625 0.00291 0.00457 D29 -3.12011 -0.00070 -0.00430 -0.01955 -0.02389 3.13919 Item Value Threshold Converged? Maximum Force 0.003040 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.348457 0.001800 NO RMS Displacement 0.117319 0.001200 NO Predicted change in Energy=-6.482407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670870 0.454791 0.316311 2 6 0 0.978507 -0.978432 -0.199277 3 1 0 1.477771 1.107695 -0.007646 4 1 0 0.662229 0.446137 1.401892 5 1 0 0.857749 -0.990006 -1.281556 6 1 0 2.015746 -1.214275 0.016188 7 6 0 -0.643460 0.975598 -0.216966 8 6 0 -1.703091 1.245165 0.514126 9 1 0 -0.677786 1.133919 -1.281734 10 1 0 -2.610200 1.620862 0.080286 11 1 0 -1.704270 1.108194 1.579792 12 6 0 0.075057 -2.009258 0.433867 13 6 0 0.489105 -3.000900 1.192392 14 1 0 -0.973982 -1.892379 0.230741 15 1 0 -0.193863 -3.710875 1.618954 16 1 0 1.529954 -3.149690 1.414774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553899 0.000000 3 H 1.087347 2.153582 0.000000 4 H 1.085649 2.166373 1.757716 0.000000 5 H 2.162300 1.089056 2.531329 3.049857 0.000000 6 H 2.164381 1.085316 2.383596 2.551304 1.753679 7 C 1.510990 2.539553 2.135624 2.146126 2.692691 8 C 2.509883 3.555882 3.226303 2.649776 3.844264 9 H 2.198599 2.894313 2.504080 3.077423 2.620864 10 H 3.490108 4.439967 4.120993 3.719598 4.549497 11 H 2.768503 3.836195 3.556030 2.463795 4.376494 12 C 2.537784 1.509865 3.446438 2.703850 2.143398 13 C 3.569644 2.503324 4.392961 3.457735 3.209363 14 H 2.867414 2.198278 3.881800 3.085035 2.540975 15 H 4.449428 3.485205 5.353392 4.249795 4.113632 16 H 3.864832 2.761089 4.489023 3.699065 3.519415 6 7 8 9 10 6 H 0.000000 7 C 3.452722 0.000000 8 C 4.486261 1.315287 0.000000 9 H 3.801806 1.077021 2.070927 0.000000 10 H 5.426001 2.091121 1.073411 2.413801 0.000000 11 H 4.655883 2.090751 1.074433 3.040175 1.825392 12 C 2.138393 3.138346 3.709382 3.659183 4.529172 13 C 2.627950 4.368242 4.826473 4.957788 5.674783 14 H 3.073163 2.921469 3.233587 3.396144 3.878493 15 H 3.699222 5.053293 5.297239 5.667469 6.052570 16 H 2.436774 4.940072 5.529782 5.522189 6.455997 11 12 13 14 15 11 H 0.000000 12 C 3.767978 0.000000 13 C 4.673931 1.315352 0.000000 14 H 3.369970 1.074897 2.072249 0.000000 15 H 5.050375 2.090993 1.073529 2.417157 0.000000 16 H 5.349487 2.092722 1.074689 3.041785 1.824325 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 -0.648869 0.897748 0.501067 2 6 0 0.690416 0.947697 -0.285330 3 1 0 -0.971965 1.920853 0.677673 4 1 0 -0.475875 0.429856 1.465320 5 1 0 0.485181 1.297425 -1.296078 6 1 0 1.346841 1.673238 0.184360 7 6 0 -1.722073 0.154860 -0.260143 8 6 0 -2.270895 -0.978961 0.118305 9 1 0 -2.044331 0.622194 -1.175415 10 1 0 -3.036520 -1.459044 -0.460962 11 1 0 -1.981845 -1.470630 1.028864 12 6 0 1.365659 -0.401982 -0.331232 13 6 0 2.544893 -0.665731 0.188380 14 1 0 0.814227 -1.178571 -0.829464 15 1 0 2.984518 -1.643247 0.127906 16 1 0 3.124981 0.086140 0.691515 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0518338 1.9181434 1.6552860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4785440110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692475695 A.U. after 11 cycles Convg = 0.6665D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423868 -0.000607328 0.000806110 2 6 0.000827281 0.000065702 0.000080944 3 1 -0.001449781 0.000825237 0.000271476 4 1 0.000058896 0.000361856 -0.001530947 5 1 0.000026467 -0.000766037 0.001610470 6 1 -0.000784763 -0.000751201 0.000036482 7 6 0.002759962 0.000878247 -0.000389099 8 6 -0.000904780 0.000260926 0.001258518 9 1 -0.000031057 -0.000732790 -0.000236186 10 1 -0.000156481 -0.000394294 -0.000048961 11 1 -0.000121138 0.000023125 0.000074902 12 6 -0.000227781 0.000938250 -0.003170426 13 6 0.000743789 -0.000866715 0.000475512 14 1 -0.000359130 0.000527217 0.000409867 15 1 -0.000066982 0.000360462 0.000342823 16 1 0.000109367 -0.000122656 0.000008513 ------------------------------------------------------------------- Cartesian Forces: Max 0.003170426 RMS 0.000875200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001643935 RMS 0.000627989 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -2.02D-04 DEPred=-6.48D-04 R= 3.12D-01 Trust test= 3.12D-01 RLast= 5.70D-01 DXMaxT set to 1.51D+00 ITU= 0 1 0 1 1 -1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00257 0.00352 0.01429 0.02079 Eigenvalues --- 0.02764 0.03064 0.03071 0.03201 0.04264 Eigenvalues --- 0.04505 0.05526 0.05938 0.09077 0.09516 Eigenvalues --- 0.12778 0.12882 0.14907 0.15786 0.15952 Eigenvalues --- 0.16000 0.16001 0.16062 0.20159 0.21810 Eigenvalues --- 0.21972 0.23332 0.28511 0.29401 0.31286 Eigenvalues --- 0.31347 0.31418 0.33446 0.33664 0.33875 Eigenvalues --- 0.33875 0.33877 0.33956 0.38404 0.47169 Eigenvalues --- 0.60483 0.72158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.89788793D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62389 0.37611 Iteration 1 RMS(Cart)= 0.05266024 RMS(Int)= 0.00119609 Iteration 2 RMS(Cart)= 0.00202850 RMS(Int)= 0.00001615 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00001612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93644 0.00069 -0.00105 0.00688 0.00584 2.94228 R2 2.05479 -0.00066 0.00030 -0.00292 -0.00262 2.05216 R3 2.05158 -0.00153 -0.00095 -0.00343 -0.00438 2.04720 R4 2.85536 -0.00157 0.00057 -0.00626 -0.00569 2.84967 R5 2.05802 -0.00160 -0.00084 -0.00337 -0.00422 2.05380 R6 2.05095 -0.00058 -0.00023 -0.00237 -0.00260 2.04835 R7 2.85323 -0.00150 0.00108 -0.00670 -0.00562 2.84761 R8 2.48553 0.00164 0.00080 0.00241 0.00321 2.48874 R9 2.03527 0.00013 -0.00012 0.00004 -0.00007 2.03520 R10 2.02845 0.00001 0.00000 0.00002 0.00002 2.02847 R11 2.03038 0.00007 -0.00001 0.00013 0.00012 2.03051 R12 2.48565 0.00120 0.00085 0.00184 0.00269 2.48834 R13 2.03126 0.00033 0.00002 -0.00005 -0.00003 2.03123 R14 2.02868 -0.00006 -0.00002 -0.00016 -0.00018 2.02850 R15 2.03087 0.00012 0.00002 0.00025 0.00027 2.03114 A1 1.88394 0.00132 0.00186 0.00753 0.00937 1.89332 A2 1.90287 0.00034 -0.00001 0.00114 0.00112 1.90399 A3 1.95306 -0.00069 0.00740 -0.00443 0.00298 1.95604 A4 1.88452 -0.00027 -0.00186 -0.00119 -0.00305 1.88148 A5 1.91069 -0.00060 -0.00473 -0.00054 -0.00526 1.90542 A6 1.92702 -0.00005 -0.00294 -0.00220 -0.00512 1.92190 A7 1.89398 0.00058 0.00077 0.00210 0.00286 1.89684 A8 1.90050 0.00097 -0.00018 0.00635 0.00616 1.90666 A9 1.95207 -0.00072 0.00686 -0.00377 0.00309 1.95517 A10 1.87649 -0.00014 -0.00065 -0.00074 -0.00140 1.87509 A11 1.92104 -0.00057 -0.00395 -0.00351 -0.00744 1.91360 A12 1.91798 -0.00007 -0.00310 -0.00021 -0.00331 1.91467 A13 2.18369 -0.00052 -0.00091 -0.00261 -0.00349 2.18021 A14 2.01231 0.00004 0.00116 0.00122 0.00242 2.01472 A15 2.08715 0.00049 -0.00029 0.00135 0.00109 2.08825 A16 2.12691 -0.00007 -0.00008 -0.00046 -0.00049 2.12642 A17 2.12476 0.00016 0.00011 0.00078 0.00093 2.12569 A18 2.03148 -0.00009 -0.00009 -0.00045 -0.00050 2.03098 A19 2.17508 -0.00046 -0.00216 -0.00003 -0.00217 2.17291 A20 2.01583 0.00010 0.00324 -0.00155 0.00172 2.01755 A21 2.09227 0.00036 -0.00117 0.00159 0.00044 2.09271 A22 2.12641 -0.00015 -0.00017 -0.00068 -0.00082 2.12559 A23 2.12772 0.00016 0.00013 0.00057 0.00073 2.12845 A24 2.02904 0.00000 -0.00001 0.00003 0.00005 2.02909 D1 -1.22561 0.00008 0.06964 -0.00247 0.06717 -1.15844 D2 0.81202 0.00076 0.06919 0.00129 0.07049 0.88251 D3 2.93509 0.00086 0.06964 0.00292 0.07258 3.00767 D4 3.01464 -0.00051 0.07082 -0.00583 0.06497 3.07961 D5 -1.23091 0.00017 0.07037 -0.00207 0.06829 -1.16262 D6 0.89216 0.00027 0.07082 -0.00045 0.07038 0.96253 D7 0.87789 -0.00023 0.06960 -0.00090 0.06869 0.94657 D8 2.91552 0.00045 0.06914 0.00286 0.07201 2.98753 D9 -1.24460 0.00056 0.06960 0.00449 0.07409 -1.17050 D10 2.00370 -0.00044 0.00455 0.02888 0.03343 2.03712 D11 -1.14625 0.00009 0.01368 0.02419 0.03786 -1.10839 D12 -2.19163 0.00037 0.00841 0.03512 0.04355 -2.14808 D13 0.94161 0.00090 0.01754 0.03044 0.04799 0.98960 D14 -0.11922 -0.00037 0.00156 0.03200 0.03355 -0.08567 D15 3.01402 0.00016 0.01069 0.02731 0.03799 3.05200 D16 -2.05404 -0.00019 -0.00554 -0.04090 -0.04645 -2.10049 D17 1.08524 -0.00068 -0.01370 -0.03647 -0.05015 1.03509 D18 2.12233 -0.00005 -0.00834 -0.03866 -0.04702 2.07531 D19 -1.02158 -0.00054 -0.01649 -0.03423 -0.05072 -1.07230 D20 0.05893 0.00051 -0.00336 -0.03551 -0.03887 0.02007 D21 -3.08497 0.00002 -0.01151 -0.03107 -0.04257 -3.12754 D22 3.13363 0.00064 0.00885 -0.00535 0.00350 3.13713 D23 0.00061 0.00027 -0.00284 0.01325 0.01041 0.01102 D24 0.00072 0.00009 -0.00064 -0.00047 -0.00111 -0.00039 D25 -3.13229 -0.00028 -0.01232 0.01812 0.00579 -3.12650 D26 -3.13943 -0.00068 -0.00952 0.00625 -0.00329 3.14047 D27 -0.00481 -0.00032 0.00055 -0.00926 -0.00873 -0.01354 D28 0.00457 -0.00017 -0.00109 0.00164 0.00056 0.00513 D29 3.13919 0.00019 0.00898 -0.01387 -0.00488 3.13431 Item Value Threshold Converged? Maximum Force 0.001644 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.179057 0.001800 NO RMS Displacement 0.052472 0.001200 NO Predicted change in Energy=-1.771108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672845 0.469827 0.303387 2 6 0 1.007695 -0.972571 -0.177834 3 1 0 1.452001 1.139575 -0.048267 4 1 0 0.680398 0.492712 1.386451 5 1 0 0.936425 -1.003209 -1.261887 6 1 0 2.031857 -1.208837 0.087108 7 6 0 -0.660583 0.945289 -0.216137 8 6 0 -1.699379 1.244673 0.536012 9 1 0 -0.733159 1.039166 -1.286562 10 1 0 -2.625999 1.583185 0.112906 11 1 0 -1.660749 1.176659 1.607659 12 6 0 0.078896 -1.997581 0.420003 13 6 0 0.466784 -3.008222 1.169698 14 1 0 -0.965028 -1.860550 0.203638 15 1 0 -0.233865 -3.713439 1.574694 16 1 0 1.502198 -3.180131 1.401273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556987 0.000000 3 H 1.085959 2.162257 0.000000 4 H 1.083332 2.168217 1.752774 0.000000 5 H 2.165500 1.086826 2.515992 3.052380 0.000000 6 H 2.170622 1.083939 2.422725 2.531798 1.749870 7 C 1.507979 2.542205 2.128131 2.138070 2.727759 8 C 2.506382 3.571273 3.206809 2.636670 3.902932 9 H 2.197484 2.882176 2.513640 3.072744 2.638071 10 H 3.486865 4.451983 4.105223 3.707198 4.611979 11 H 2.765213 3.863647 3.526001 2.449018 4.442008 12 C 2.540566 1.506891 3.456362 2.738135 2.133749 13 C 3.590234 2.500460 4.433769 3.514136 3.186416 14 H 2.850129 2.196739 3.860859 3.105530 2.549180 15 H 4.465205 3.482123 5.387753 4.308482 4.094034 16 H 3.900688 2.758882 4.556703 3.763688 3.485902 6 7 8 9 10 6 H 0.000000 7 C 3.461423 0.000000 8 C 4.488134 1.316987 0.000000 9 H 3.819136 1.076982 2.073063 0.000000 10 H 5.430624 2.092377 1.073422 2.416053 0.000000 11 H 4.651667 2.092868 1.074498 3.042342 1.825174 12 C 2.132367 3.100320 3.699720 3.576819 4.498072 13 C 2.619015 4.338403 4.814658 4.884100 5.635880 14 H 3.069141 2.853353 3.208138 3.268457 3.824443 15 H 3.690452 5.009282 5.273468 5.569860 5.992775 16 H 2.427667 4.930793 5.529707 5.479393 6.433590 11 12 13 14 15 11 H 0.000000 12 C 3.809553 0.000000 13 C 4.715023 1.316775 0.000000 14 H 3.417593 1.074881 2.073767 0.000000 15 H 5.094129 2.091721 1.073434 2.418180 0.000000 16 H 5.387806 2.094541 1.074830 3.043489 1.824391 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 -0.664101 0.918076 0.479215 2 6 0 0.705369 0.959389 -0.260415 3 1 0 -1.014631 1.937332 0.611699 4 1 0 -0.522818 0.485993 1.462553 5 1 0 0.545758 1.334829 -1.267767 6 1 0 1.363696 1.656295 0.245402 7 6 0 -1.699029 0.134212 -0.287911 8 6 0 -2.271014 -0.974284 0.134610 9 1 0 -1.970039 0.541249 -1.247477 10 1 0 -3.006667 -1.490967 -0.451981 11 1 0 -2.036705 -1.402986 1.091616 12 6 0 1.354913 -0.398877 -0.323089 13 6 0 2.534701 -0.685612 0.186596 14 1 0 0.785864 -1.163266 -0.820342 15 1 0 2.956282 -1.670380 0.117588 16 1 0 3.134236 0.054483 0.684670 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9826825 1.9307536 1.6594450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5890162633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692623649 A.U. after 11 cycles Convg = 0.2739D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295485 -0.002071209 0.000367232 2 6 0.000198120 0.001866051 -0.000087741 3 1 0.000329278 0.000119373 -0.000403839 4 1 0.000139139 -0.000237564 0.000277269 5 1 -0.000159973 0.000291994 -0.000267871 6 1 0.000335956 0.000161615 0.000203465 7 6 -0.000739519 0.000752126 0.000192968 8 6 0.000652388 0.000698616 -0.000392095 9 1 -0.000146785 -0.000585113 -0.000215421 10 1 -0.000094679 -0.000213160 -0.000026435 11 1 -0.000142528 -0.000564146 -0.000069759 12 6 -0.000237645 -0.000950945 0.000300717 13 6 -0.000112299 0.000009013 -0.000898771 14 1 -0.000204779 0.000307358 0.000457561 15 1 -0.000058864 0.000132848 0.000191619 16 1 -0.000053295 0.000283142 0.000371100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071209 RMS 0.000547051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002092883 RMS 0.000392749 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.48D-04 DEPred=-1.77D-04 R= 8.35D-01 SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.5313D+00 7.7551D-01 Trust test= 8.35D-01 RLast= 2.59D-01 DXMaxT set to 1.51D+00 ITU= 1 0 1 0 1 1 -1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00268 0.00361 0.01427 0.02172 Eigenvalues --- 0.03014 0.03068 0.03087 0.04023 0.04291 Eigenvalues --- 0.04523 0.05502 0.05936 0.09134 0.09499 Eigenvalues --- 0.12789 0.12899 0.14991 0.15830 0.15984 Eigenvalues --- 0.16000 0.16001 0.16062 0.20614 0.21937 Eigenvalues --- 0.21970 0.25072 0.28519 0.29743 0.31257 Eigenvalues --- 0.31343 0.31421 0.33156 0.33805 0.33874 Eigenvalues --- 0.33875 0.33900 0.33986 0.37703 0.45091 Eigenvalues --- 0.60485 0.77005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.00956190D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68251 0.19358 0.12391 Iteration 1 RMS(Cart)= 0.00772262 RMS(Int)= 0.00003889 Iteration 2 RMS(Cart)= 0.00004796 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94228 -0.00209 -0.00220 -0.00341 -0.00561 2.93667 R2 2.05216 0.00044 0.00093 0.00003 0.00096 2.05313 R3 2.04720 0.00027 0.00108 -0.00103 0.00004 2.04725 R4 2.84967 0.00062 0.00200 -0.00028 0.00172 2.85139 R5 2.05380 0.00027 0.00106 -0.00079 0.00027 2.05408 R6 2.04835 0.00033 0.00075 -0.00030 0.00045 2.04880 R7 2.84761 0.00073 0.00214 -0.00008 0.00206 2.84967 R8 2.48874 -0.00062 -0.00076 0.00062 -0.00013 2.48861 R9 2.03520 0.00017 -0.00001 0.00024 0.00023 2.03543 R10 2.02847 0.00002 -0.00001 0.00012 0.00011 2.02859 R11 2.03051 -0.00004 -0.00004 -0.00004 -0.00008 2.03043 R12 2.48834 -0.00058 -0.00057 0.00047 -0.00011 2.48824 R13 2.03123 0.00015 0.00002 0.00009 0.00011 2.03134 R14 2.02850 0.00002 0.00005 0.00004 0.00009 2.02859 R15 2.03114 -0.00002 -0.00008 0.00008 0.00000 2.03113 A1 1.89332 0.00002 -0.00236 0.00263 0.00026 1.89358 A2 1.90399 0.00005 -0.00036 0.00113 0.00077 1.90476 A3 1.95604 -0.00071 0.00149 -0.00217 -0.00068 1.95536 A4 1.88148 0.00003 0.00036 0.00007 0.00044 1.88192 A5 1.90542 0.00016 0.00011 -0.00213 -0.00201 1.90341 A6 1.92190 0.00047 0.00066 0.00058 0.00124 1.92314 A7 1.89684 -0.00002 -0.00066 0.00080 0.00014 1.89698 A8 1.90666 0.00012 -0.00201 0.00262 0.00061 1.90727 A9 1.95517 -0.00089 0.00128 -0.00283 -0.00155 1.95362 A10 1.87509 0.00001 0.00023 0.00063 0.00087 1.87596 A11 1.91360 0.00042 0.00106 -0.00084 0.00022 1.91382 A12 1.91467 0.00037 0.00003 -0.00022 -0.00019 1.91448 A13 2.18021 0.00026 0.00081 -0.00049 0.00032 2.18052 A14 2.01472 -0.00019 -0.00038 0.00013 -0.00025 2.01447 A15 2.08825 -0.00006 -0.00044 0.00038 -0.00006 2.08819 A16 2.12642 0.00003 0.00013 0.00019 0.00032 2.12673 A17 2.12569 -0.00005 -0.00026 0.00014 -0.00013 2.12556 A18 2.03098 0.00003 0.00013 -0.00022 -0.00009 2.03089 A19 2.17291 0.00008 -0.00002 -0.00058 -0.00060 2.17231 A20 2.01755 0.00000 0.00052 0.00049 0.00102 2.01857 A21 2.09271 -0.00008 -0.00053 0.00007 -0.00046 2.09226 A22 2.12559 -0.00002 0.00020 -0.00017 0.00003 2.12562 A23 2.12845 0.00000 -0.00019 0.00033 0.00014 2.12859 A24 2.02909 0.00003 -0.00002 -0.00009 -0.00011 2.02897 D1 -1.15844 0.00004 0.00162 -0.00971 -0.00809 -1.16653 D2 0.88251 0.00011 0.00041 -0.00704 -0.00663 0.87588 D3 3.00767 0.00008 -0.00010 -0.00738 -0.00748 3.00019 D4 3.07961 -0.00004 0.00271 -0.01189 -0.00919 3.07042 D5 -1.16262 0.00004 0.00150 -0.00923 -0.00772 -1.17035 D6 0.96253 0.00001 0.00099 -0.00956 -0.00857 0.95396 D7 0.94657 -0.00020 0.00112 -0.01197 -0.01085 0.93572 D8 2.98753 -0.00012 -0.00008 -0.00930 -0.00939 2.97814 D9 -1.17050 -0.00015 -0.00059 -0.00964 -0.01023 -1.18074 D10 2.03712 -0.00005 -0.00911 0.00645 -0.00266 2.03446 D11 -1.10839 0.00025 -0.00751 0.01130 0.00379 -1.10460 D12 -2.14808 -0.00037 -0.01106 0.00693 -0.00411 -2.15219 D13 0.98960 -0.00008 -0.00946 0.01178 0.00233 0.99193 D14 -0.08567 0.00004 -0.01014 0.00609 -0.00405 -0.08972 D15 3.05200 0.00033 -0.00854 0.01094 0.00239 3.05440 D16 -2.10049 0.00006 0.01292 -0.01459 -0.00167 -2.10216 D17 1.03509 -0.00022 0.01141 -0.01833 -0.00692 1.02817 D18 2.07531 0.00037 0.01218 -0.01316 -0.00099 2.07432 D19 -1.07230 0.00009 0.01067 -0.01691 -0.00624 -1.07854 D20 0.02007 -0.00012 0.01123 -0.01330 -0.00207 0.01800 D21 -3.12754 -0.00040 0.00972 -0.01705 -0.00732 -3.13486 D22 3.13713 0.00035 0.00180 0.00526 0.00706 -3.13899 D23 0.01102 -0.00035 -0.00424 -0.00385 -0.00809 0.00293 D24 -0.00039 0.00005 0.00014 0.00022 0.00036 -0.00003 D25 -3.12650 -0.00065 -0.00590 -0.00889 -0.01479 -3.14130 D26 3.14047 -0.00035 -0.00209 -0.00458 -0.00667 3.13380 D27 -0.01354 0.00026 0.00295 0.00294 0.00589 -0.00765 D28 0.00513 -0.00006 -0.00054 -0.00068 -0.00122 0.00392 D29 3.13431 0.00055 0.00451 0.00683 0.01134 -3.13753 Item Value Threshold Converged? Maximum Force 0.002093 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.029564 0.001800 NO RMS Displacement 0.007726 0.001200 NO Predicted change in Energy=-2.738618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673946 0.467491 0.306032 2 6 0 1.004888 -0.971167 -0.179470 3 1 0 1.455472 1.137069 -0.042246 4 1 0 0.679114 0.486734 1.389204 5 1 0 0.926681 -0.999644 -1.263249 6 1 0 2.030400 -1.209303 0.079483 7 6 0 -0.656858 0.949316 -0.216989 8 6 0 -1.698761 1.246007 0.531799 9 1 0 -0.725918 1.044278 -1.287674 10 1 0 -2.624784 1.583071 0.106084 11 1 0 -1.667845 1.164023 1.602676 12 6 0 0.077498 -1.996298 0.423077 13 6 0 0.469286 -3.009235 1.167527 14 1 0 -0.968382 -1.854540 0.219282 15 1 0 -0.230035 -3.710797 1.581203 16 1 0 1.505633 -3.180459 1.395402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554017 0.000000 3 H 1.086469 2.160212 0.000000 4 H 1.083356 2.166181 1.753487 0.000000 5 H 2.163100 1.086970 2.517144 3.050592 0.000000 6 H 2.168624 1.084177 2.418848 2.533354 1.750737 7 C 1.508889 2.539894 2.127846 2.139780 2.720424 8 C 2.507348 3.568120 3.207893 2.639304 3.893340 9 H 2.198226 2.878510 2.513596 3.074190 2.628555 10 H 3.487996 4.447493 4.107239 3.709999 4.599826 11 H 2.765940 3.857276 3.530100 2.452041 4.430186 12 C 2.537658 1.507982 3.454465 2.731445 2.134977 13 C 3.587713 2.500998 4.430345 3.509269 3.186900 14 H 2.845451 2.198442 3.859170 3.092656 2.553431 15 H 4.461090 3.482897 5.383152 4.299148 4.096247 16 H 3.896918 2.758974 4.550867 3.759185 3.487056 6 7 8 9 10 6 H 0.000000 7 C 3.459608 0.000000 8 C 4.487736 1.316917 0.000000 9 H 3.813795 1.077104 2.073065 0.000000 10 H 5.428517 2.092547 1.073482 2.416310 0.000000 11 H 4.650785 2.092695 1.074456 3.042316 1.825136 12 C 2.133365 3.102517 3.698576 3.580119 4.496076 13 C 2.619288 4.342259 4.817849 4.887483 5.638192 14 H 3.070597 2.854643 3.200705 3.276103 3.817545 15 H 3.690826 5.013215 5.275254 5.575580 5.994651 16 H 2.427442 4.932668 5.532409 5.479700 6.435364 11 12 13 14 15 11 H 0.000000 12 C 3.798066 0.000000 13 C 4.708797 1.316717 0.000000 14 H 3.393338 1.074938 2.073494 0.000000 15 H 5.082482 2.091730 1.073483 2.417783 0.000000 16 H 5.384092 2.094570 1.074830 3.043365 1.824369 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 -0.660958 0.916205 0.481788 2 6 0 0.702351 0.957830 -0.262944 3 1 0 -1.010374 1.935860 0.618273 4 1 0 -0.516298 0.481024 1.463292 5 1 0 0.537091 1.327746 -1.271585 6 1 0 1.362016 1.658173 0.236857 7 6 0 -1.701278 0.137375 -0.284961 8 6 0 -2.271591 -0.973544 0.133215 9 1 0 -1.972887 0.547685 -1.243098 10 1 0 -3.006238 -1.489523 -0.455363 11 1 0 -2.026800 -1.412677 1.082791 12 6 0 1.353982 -0.400834 -0.321413 13 6 0 2.537173 -0.682084 0.183267 14 1 0 0.781783 -1.170959 -0.806171 15 1 0 2.957754 -1.667922 0.123266 16 1 0 3.135871 0.060901 0.678033 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9977286 1.9304262 1.6595061 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6263326115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692652970 A.U. after 9 cycles Convg = 0.8067D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038736 -0.000378803 0.000132805 2 6 0.000009941 0.000445083 -0.000232569 3 1 0.000163653 -0.000037959 -0.000142734 4 1 0.000059731 -0.000086511 0.000228875 5 1 -0.000030082 0.000161544 -0.000160673 6 1 0.000149595 0.000061893 0.000088132 7 6 -0.000599961 0.000263654 0.000375467 8 6 0.000220464 -0.000362561 -0.000379819 9 1 0.000054695 -0.000188604 -0.000094831 10 1 0.000054880 0.000064886 -0.000015790 11 1 0.000059928 0.000068595 0.000006216 12 6 0.000119952 -0.000693498 0.000264890 13 6 -0.000188094 0.000453729 -0.000054342 14 1 -0.000084695 0.000235566 0.000080755 15 1 -0.000017973 -0.000004296 -0.000046241 16 1 -0.000010769 -0.000002718 -0.000050140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693498 RMS 0.000226194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000616871 RMS 0.000194655 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -2.93D-05 DEPred=-2.74D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 3.88D-02 DXNew= 2.5313D+00 1.1634D-01 Trust test= 1.07D+00 RLast= 3.88D-02 DXMaxT set to 1.51D+00 ITU= 1 1 0 1 0 1 1 -1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00258 0.00364 0.01430 0.02042 Eigenvalues --- 0.03016 0.03065 0.03102 0.04228 0.04330 Eigenvalues --- 0.05066 0.05503 0.05741 0.09122 0.09665 Eigenvalues --- 0.12832 0.12914 0.14937 0.15904 0.15995 Eigenvalues --- 0.16000 0.16029 0.16060 0.20962 0.21941 Eigenvalues --- 0.21984 0.25147 0.28513 0.29661 0.31217 Eigenvalues --- 0.31340 0.31467 0.32872 0.33828 0.33875 Eigenvalues --- 0.33879 0.33892 0.34052 0.36266 0.40354 Eigenvalues --- 0.60489 0.74798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-4.30457662D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20590 -0.14702 -0.03052 -0.02836 Iteration 1 RMS(Cart)= 0.00446311 RMS(Int)= 0.00001256 Iteration 2 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93667 -0.00059 -0.00073 -0.00075 -0.00148 2.93518 R2 2.05313 0.00014 0.00002 0.00031 0.00034 2.05347 R3 2.04725 0.00023 -0.00018 0.00050 0.00033 2.04757 R4 2.85139 0.00017 -0.00002 0.00058 0.00056 2.85195 R5 2.05408 0.00016 -0.00013 0.00040 0.00027 2.05434 R6 2.04880 0.00015 -0.00004 0.00019 0.00015 2.04895 R7 2.84967 0.00020 0.00001 0.00075 0.00076 2.85043 R8 2.48861 -0.00054 0.00010 -0.00037 -0.00027 2.48834 R9 2.03543 0.00007 0.00005 0.00006 0.00011 2.03554 R10 2.02859 -0.00002 0.00002 -0.00005 -0.00002 2.02857 R11 2.03043 0.00000 -0.00001 0.00000 0.00000 2.03042 R12 2.48824 -0.00049 0.00007 -0.00031 -0.00024 2.48800 R13 2.03134 0.00010 0.00002 0.00017 0.00019 2.03153 R14 2.02859 0.00000 0.00001 0.00001 0.00002 2.02861 R15 2.03113 -0.00002 0.00001 -0.00007 -0.00006 2.03108 A1 1.89358 0.00001 0.00046 -0.00068 -0.00022 1.89336 A2 1.90476 0.00015 0.00023 0.00064 0.00086 1.90562 A3 1.95536 -0.00062 -0.00052 -0.00113 -0.00166 1.95370 A4 1.88192 -0.00003 0.00005 0.00038 0.00043 1.88235 A5 1.90341 0.00025 -0.00037 0.00032 -0.00004 1.90337 A6 1.92314 0.00025 0.00018 0.00051 0.00069 1.92383 A7 1.89698 0.00002 0.00014 -0.00038 -0.00024 1.89674 A8 1.90727 0.00013 0.00050 0.00001 0.00051 1.90777 A9 1.95362 -0.00060 -0.00065 -0.00090 -0.00156 1.95206 A10 1.87596 -0.00003 0.00015 0.00045 0.00059 1.87655 A11 1.91382 0.00027 -0.00009 0.00044 0.00034 1.91416 A12 1.91448 0.00024 0.00000 0.00044 0.00044 1.91491 A13 2.18052 0.00023 -0.00007 0.00099 0.00091 2.18143 A14 2.01447 -0.00023 0.00000 -0.00132 -0.00132 2.01315 A15 2.08819 0.00001 0.00007 0.00033 0.00040 2.08858 A16 2.12673 -0.00002 0.00004 -0.00002 0.00002 2.12675 A17 2.12556 -0.00003 0.00002 -0.00007 -0.00005 2.12551 A18 2.03089 0.00005 -0.00004 0.00008 0.00003 2.03092 A19 2.17231 0.00020 -0.00009 0.00073 0.00064 2.17294 A20 2.01857 -0.00023 0.00007 -0.00118 -0.00112 2.01745 A21 2.09226 0.00003 0.00002 0.00040 0.00041 2.09267 A22 2.12562 -0.00003 -0.00003 -0.00009 -0.00012 2.12550 A23 2.12859 -0.00001 0.00006 0.00006 0.00012 2.12870 A24 2.02897 0.00004 -0.00002 0.00003 0.00000 2.02898 D1 -1.16653 0.00002 -0.00296 0.00169 -0.00127 -1.16780 D2 0.87588 0.00007 -0.00243 0.00202 -0.00041 0.87547 D3 3.00019 0.00006 -0.00252 0.00198 -0.00054 2.99965 D4 3.07042 -0.00003 -0.00341 0.00127 -0.00214 3.06828 D5 -1.17035 0.00002 -0.00288 0.00160 -0.00128 -1.17163 D6 0.95396 0.00001 -0.00296 0.00156 -0.00141 0.95255 D7 0.93572 -0.00005 -0.00344 0.00093 -0.00250 0.93322 D8 2.97814 0.00000 -0.00291 0.00126 -0.00165 2.97650 D9 -1.18074 -0.00001 -0.00299 0.00122 -0.00177 -1.18251 D10 2.03446 0.00004 0.00108 0.00403 0.00511 2.03957 D11 -1.10460 0.00013 0.00198 0.00667 0.00865 -1.09595 D12 -2.15219 -0.00017 0.00108 0.00268 0.00376 -2.14843 D13 0.99193 -0.00009 0.00198 0.00531 0.00730 0.99923 D14 -0.08972 0.00009 0.00102 0.00364 0.00466 -0.08506 D15 3.05440 0.00018 0.00192 0.00627 0.00820 3.06259 D16 -2.10216 0.00000 -0.00266 0.00048 -0.00218 -2.10434 D17 1.02817 -0.00012 -0.00335 -0.00465 -0.00800 1.02017 D18 2.07432 0.00019 -0.00234 0.00125 -0.00109 2.07323 D19 -1.07854 0.00007 -0.00303 -0.00388 -0.00691 -1.08545 D20 0.01800 -0.00007 -0.00246 0.00019 -0.00227 0.01573 D21 -3.13486 -0.00019 -0.00315 -0.00495 -0.00809 3.14024 D22 -3.13899 -0.00002 0.00099 -0.00128 -0.00029 -3.13928 D23 0.00293 0.00012 -0.00084 0.00362 0.00278 0.00571 D24 -0.00003 -0.00011 0.00006 -0.00402 -0.00397 -0.00400 D25 -3.14130 0.00003 -0.00178 0.00088 -0.00090 3.14099 D26 3.13380 -0.00003 -0.00085 -0.00138 -0.00223 3.13156 D27 -0.00765 -0.00010 0.00066 -0.00392 -0.00327 -0.01092 D28 0.00392 0.00010 -0.00014 0.00396 0.00383 0.00775 D29 -3.13753 0.00003 0.00137 0.00142 0.00279 -3.13474 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.018199 0.001800 NO RMS Displacement 0.004465 0.001200 NO Predicted change in Energy=-5.143677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673889 0.466880 0.308250 2 6 0 1.005681 -0.970037 -0.179306 3 1 0 1.455066 1.137532 -0.039300 4 1 0 0.678180 0.485151 1.391616 5 1 0 0.925944 -0.996968 -1.263155 6 1 0 2.031573 -1.208141 0.078496 7 6 0 -0.657182 0.947064 -0.216452 8 6 0 -1.699541 1.246626 0.530305 9 1 0 -0.726054 1.034648 -1.287836 10 1 0 -2.625099 1.582445 0.102627 11 1 0 -1.668639 1.171025 1.601649 12 6 0 0.078309 -1.995483 0.423740 13 6 0 0.469871 -3.010352 1.165450 14 1 0 -0.968177 -1.848035 0.226668 15 1 0 -0.230054 -3.710314 1.580836 16 1 0 1.506570 -3.185494 1.388554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553232 0.000000 3 H 1.086647 2.159490 0.000000 4 H 1.083528 2.166247 1.754045 0.000000 5 H 2.162336 1.087112 2.516720 3.050553 0.000000 6 H 2.168361 1.084255 2.418350 2.534402 1.751296 7 C 1.509185 2.538064 2.128205 2.140663 2.716824 8 C 2.508084 3.568665 3.207475 2.641071 3.891450 9 H 2.197656 2.871673 2.515296 3.074619 2.618619 10 H 3.488566 4.447158 4.106804 3.711764 4.596590 11 H 2.766974 3.861080 3.528650 2.453996 4.431609 12 C 2.535998 1.508383 3.453354 2.729501 2.135681 13 C 3.587138 2.501668 4.430234 3.509001 3.187450 14 H 2.839343 2.198137 3.854407 3.084048 2.555695 15 H 4.459321 3.483426 5.382015 4.296816 4.097178 16 H 3.898750 2.759950 4.553019 3.762962 3.486881 6 7 8 9 10 6 H 0.000000 7 C 3.458512 0.000000 8 C 4.489011 1.316775 0.000000 9 H 3.808080 1.077162 2.073222 0.000000 10 H 5.428863 2.092419 1.073471 2.416577 0.000000 11 H 4.655319 2.092534 1.074453 3.042399 1.825144 12 C 2.134090 3.099899 3.699105 3.571860 4.495898 13 C 2.620753 4.340627 4.819919 4.879638 5.639345 14 H 3.070817 2.847042 3.194373 3.265303 3.811689 15 H 3.692269 5.010375 5.275819 5.566863 5.994551 16 H 2.429363 4.933144 5.537096 5.473324 6.438754 11 12 13 14 15 11 H 0.000000 12 C 3.803429 0.000000 13 C 4.716716 1.316591 0.000000 14 H 3.390567 1.075040 2.073710 0.000000 15 H 5.088952 2.091556 1.073494 2.417991 0.000000 16 H 5.395056 2.094498 1.074801 3.043542 1.824356 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 -0.659705 0.915965 0.482571 2 6 0 0.702172 0.957985 -0.263119 3 1 0 -1.009437 1.935734 0.618810 4 1 0 -0.514893 0.480570 1.464149 5 1 0 0.535261 1.326161 -1.272277 6 1 0 1.362215 1.659200 0.235128 7 6 0 -1.699342 0.137013 -0.285562 8 6 0 -2.273551 -0.971751 0.132556 9 1 0 -1.963903 0.544690 -1.246855 10 1 0 -3.007465 -1.487012 -0.457544 11 1 0 -2.034892 -1.408305 1.084875 12 6 0 1.353237 -0.401474 -0.319741 13 6 0 2.537435 -0.682681 0.182265 14 1 0 0.776155 -1.173232 -0.796268 15 1 0 2.955906 -1.669599 0.125138 16 1 0 3.139579 0.061457 0.671016 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0028468 1.9304950 1.6597367 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6495268814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692659608 A.U. after 9 cycles Convg = 0.4954D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063766 0.000059833 0.000090045 2 6 -0.000031237 -0.000060355 -0.000187744 3 1 0.000055930 -0.000038394 -0.000054764 4 1 0.000053547 -0.000062536 0.000087768 5 1 0.000029205 0.000107141 -0.000056436 6 1 0.000081190 0.000014516 0.000030677 7 6 -0.000397871 -0.000046514 0.000256634 8 6 0.000246792 -0.000042651 -0.000236247 9 1 0.000029885 -0.000003112 -0.000052704 10 1 0.000017313 -0.000031603 -0.000024323 11 1 0.000031855 0.000014330 0.000008827 12 6 0.000099326 -0.000197086 0.000422021 13 6 -0.000141223 0.000253257 -0.000152676 14 1 -0.000010348 0.000025230 -0.000061849 15 1 -0.000011764 0.000012657 -0.000018549 16 1 0.000011166 -0.000004713 -0.000050680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422021 RMS 0.000128681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000390680 RMS 0.000097662 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -6.64D-06 DEPred=-5.14D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 2.34D-02 DXNew= 2.5313D+00 7.0110D-02 Trust test= 1.29D+00 RLast= 2.34D-02 DXMaxT set to 1.51D+00 ITU= 1 1 1 0 1 0 1 1 -1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00240 0.00365 0.01441 0.02374 Eigenvalues --- 0.03046 0.03096 0.03212 0.04190 0.04326 Eigenvalues --- 0.05021 0.05512 0.05595 0.09102 0.09657 Eigenvalues --- 0.12714 0.12884 0.14871 0.15730 0.15989 Eigenvalues --- 0.16001 0.16019 0.16065 0.20471 0.21941 Eigenvalues --- 0.22013 0.24369 0.28530 0.28810 0.30880 Eigenvalues --- 0.31348 0.31435 0.31538 0.33698 0.33857 Eigenvalues --- 0.33875 0.33881 0.34016 0.34098 0.38633 Eigenvalues --- 0.60488 0.70003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.17234436D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32247 -0.30911 0.00902 -0.01211 -0.01027 Iteration 1 RMS(Cart)= 0.00431443 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93518 -0.00011 -0.00039 0.00023 -0.00017 2.93502 R2 2.05347 0.00003 0.00005 0.00004 0.00010 2.05356 R3 2.04757 0.00009 0.00003 0.00016 0.00019 2.04777 R4 2.85195 0.00005 0.00006 0.00005 0.00011 2.85205 R5 2.05434 0.00005 0.00002 0.00008 0.00009 2.05444 R6 2.04895 0.00008 0.00000 0.00020 0.00020 2.04915 R7 2.85043 0.00003 0.00012 0.00000 0.00011 2.85054 R8 2.48834 -0.00039 -0.00004 -0.00051 -0.00055 2.48779 R9 2.03554 0.00005 0.00004 0.00015 0.00019 2.03573 R10 2.02857 -0.00002 0.00000 -0.00003 -0.00004 2.02853 R11 2.03042 0.00001 0.00000 0.00004 0.00004 2.03047 R12 2.48800 -0.00037 -0.00004 -0.00049 -0.00053 2.48747 R13 2.03153 0.00002 0.00006 0.00001 0.00007 2.03160 R14 2.02861 -0.00001 0.00000 -0.00002 -0.00001 2.02860 R15 2.03108 0.00000 -0.00001 0.00003 0.00002 2.03110 A1 1.89336 0.00000 0.00009 -0.00040 -0.00031 1.89305 A2 1.90562 0.00004 0.00031 -0.00008 0.00023 1.90585 A3 1.95370 -0.00027 -0.00068 -0.00050 -0.00118 1.95252 A4 1.88235 -0.00001 0.00013 0.00028 0.00041 1.88276 A5 1.90337 0.00012 -0.00003 -0.00004 -0.00007 1.90330 A6 1.92383 0.00013 0.00020 0.00075 0.00096 1.92479 A7 1.89674 -0.00001 -0.00003 -0.00044 -0.00047 1.89627 A8 1.90777 0.00008 0.00031 0.00005 0.00036 1.90814 A9 1.95206 -0.00030 -0.00064 -0.00064 -0.00128 1.95078 A10 1.87655 -0.00003 0.00019 0.00010 0.00029 1.87684 A11 1.91416 0.00016 0.00005 0.00071 0.00077 1.91493 A12 1.91491 0.00011 0.00015 0.00023 0.00038 1.91530 A13 2.18143 0.00009 0.00024 0.00036 0.00061 2.18204 A14 2.01315 -0.00008 -0.00041 -0.00036 -0.00077 2.01238 A15 2.08858 -0.00001 0.00016 0.00000 0.00016 2.08874 A16 2.12675 -0.00003 0.00000 -0.00017 -0.00017 2.12658 A17 2.12551 -0.00001 0.00000 -0.00003 -0.00004 2.12547 A18 2.03092 0.00004 0.00000 0.00021 0.00021 2.03113 A19 2.17294 0.00009 0.00021 0.00033 0.00054 2.17348 A20 2.01745 -0.00010 -0.00040 -0.00041 -0.00081 2.01664 A21 2.09267 0.00001 0.00017 0.00011 0.00028 2.09295 A22 2.12550 -0.00001 -0.00005 -0.00010 -0.00015 2.12535 A23 2.12870 -0.00002 0.00005 -0.00009 -0.00004 2.12867 A24 2.02898 0.00003 0.00000 0.00019 0.00019 2.02917 D1 -1.16780 0.00002 -0.00091 0.00208 0.00116 -1.16664 D2 0.87547 0.00002 -0.00053 0.00198 0.00145 0.87692 D3 2.99965 0.00002 -0.00055 0.00188 0.00133 3.00099 D4 3.06828 0.00001 -0.00129 0.00201 0.00072 3.06900 D5 -1.17163 0.00002 -0.00091 0.00191 0.00100 -1.17062 D6 0.95255 0.00001 -0.00093 0.00182 0.00089 0.95345 D7 0.93322 0.00000 -0.00131 0.00145 0.00014 0.93336 D8 2.97650 0.00000 -0.00093 0.00135 0.00042 2.97691 D9 -1.18251 -0.00001 -0.00095 0.00126 0.00031 -1.18220 D10 2.03957 0.00003 0.00224 0.00410 0.00634 2.04591 D11 -1.09595 0.00003 0.00331 0.00348 0.00679 -1.08916 D12 -2.14843 -0.00006 0.00190 0.00325 0.00516 -2.14327 D13 0.99923 -0.00006 0.00298 0.00263 0.00561 1.00484 D14 -0.08506 0.00007 0.00216 0.00402 0.00618 -0.07888 D15 3.06259 0.00007 0.00323 0.00340 0.00663 3.06923 D16 -2.10434 -0.00005 -0.00161 -0.00388 -0.00549 -2.10983 D17 1.02017 -0.00002 -0.00342 -0.00105 -0.00447 1.01570 D18 2.07323 0.00005 -0.00119 -0.00340 -0.00459 2.06864 D19 -1.08545 0.00008 -0.00300 -0.00057 -0.00356 -1.08901 D20 0.01573 -0.00007 -0.00154 -0.00409 -0.00562 0.01010 D21 3.14024 -0.00005 -0.00335 -0.00125 -0.00460 3.13564 D22 -3.13928 0.00002 -0.00016 0.00140 0.00124 -3.13804 D23 0.00571 0.00002 0.00110 -0.00089 0.00021 0.00592 D24 -0.00400 0.00002 -0.00128 0.00205 0.00077 -0.00323 D25 3.14099 0.00002 -0.00002 -0.00024 -0.00026 3.14073 D26 3.13156 0.00002 -0.00062 0.00104 0.00042 3.13198 D27 -0.01092 -0.00003 -0.00119 0.00098 -0.00020 -0.01112 D28 0.00775 -0.00001 0.00126 -0.00190 -0.00064 0.00711 D29 -3.13474 -0.00005 0.00070 -0.00196 -0.00126 -3.13600 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.018290 0.001800 NO RMS Displacement 0.004316 0.001200 NO Predicted change in Energy=-1.580479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673424 0.467137 0.309727 2 6 0 1.006748 -0.969305 -0.177902 3 1 0 1.453623 1.138570 -0.038669 4 1 0 0.678036 0.485677 1.393189 5 1 0 0.927229 -0.995671 -1.261831 6 1 0 2.032767 -1.206924 0.080289 7 6 0 -0.658318 0.944488 -0.216023 8 6 0 -1.699755 1.248897 0.529546 9 1 0 -0.728026 1.024969 -1.288011 10 1 0 -2.625842 1.581211 0.100326 11 1 0 -1.667898 1.180109 1.601344 12 6 0 0.079094 -1.994357 0.425526 13 6 0 0.470138 -3.012137 1.163013 14 1 0 -0.967502 -1.843846 0.231160 15 1 0 -0.230470 -3.711500 1.578245 16 1 0 1.507085 -3.190772 1.382212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553143 0.000000 3 H 1.086698 2.159218 0.000000 4 H 1.083631 2.166415 1.754430 0.000000 5 H 2.161948 1.087162 2.515591 3.050512 0.000000 6 H 2.168626 1.084362 2.418864 2.534542 1.751608 7 C 1.509242 2.537026 2.128243 2.141474 2.715122 8 C 2.508276 3.570163 3.206062 2.642399 3.892063 9 H 2.197272 2.866865 2.516616 3.075172 2.612191 10 H 3.488577 4.447275 4.105763 3.713125 4.595662 11 H 2.767380 3.865156 3.526367 2.455396 4.434690 12 C 2.534876 1.508443 3.452541 2.728676 2.136325 13 C 3.588143 2.501832 4.431664 3.511539 3.186681 14 H 2.835393 2.197684 3.850904 3.079738 2.557035 15 H 4.459503 3.483445 5.382727 4.298362 4.096587 16 H 3.901989 2.760291 4.556859 3.768782 3.485063 6 7 8 9 10 6 H 0.000000 7 C 3.458079 0.000000 8 C 4.490502 1.316483 0.000000 9 H 3.804678 1.077263 2.073140 0.000000 10 H 5.429249 2.092044 1.073452 2.416317 0.000000 11 H 4.659019 2.092270 1.074476 3.042334 1.825266 12 C 2.134498 3.097123 3.700516 3.564265 4.495233 13 C 2.621621 4.339358 4.823497 4.872508 5.640322 14 H 3.070838 2.840840 3.192223 3.255046 3.807653 15 H 3.693103 5.008060 5.278646 5.558518 5.994568 16 H 2.430431 4.933933 5.542700 5.467932 6.441750 11 12 13 14 15 11 H 0.000000 12 C 3.809431 0.000000 13 C 4.726336 1.316312 0.000000 14 H 3.392973 1.075079 2.073659 0.000000 15 H 5.098487 2.091212 1.073488 2.417847 0.000000 16 H 5.406768 2.094234 1.074811 3.043470 1.824468 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 -0.659582 0.916135 0.482148 2 6 0 0.702722 0.957847 -0.262594 3 1 0 -1.010000 1.936037 0.616010 4 1 0 -0.515431 0.482336 1.464643 5 1 0 0.535903 1.325115 -1.272152 6 1 0 1.362672 1.659477 0.235424 7 6 0 -1.697267 0.135686 -0.287216 8 6 0 -2.276438 -0.969397 0.132878 9 1 0 -1.955275 0.539516 -1.252021 10 1 0 -3.007714 -1.485966 -0.459314 11 1 0 -2.044058 -1.402028 1.088561 12 6 0 1.352623 -0.402335 -0.316763 13 6 0 2.538315 -0.683132 0.181199 14 1 0 0.772835 -1.174680 -0.789122 15 1 0 2.955409 -1.670702 0.125382 16 1 0 3.143414 0.062072 0.664670 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0109758 1.9296360 1.6593150 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6624521324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692661131 A.U. after 9 cycles Convg = 0.6187D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019366 0.000109181 -0.000021686 2 6 -0.000010284 -0.000053072 0.000011226 3 1 0.000032426 -0.000009239 0.000005525 4 1 0.000004132 -0.000008414 -0.000003738 5 1 0.000012158 0.000016063 -0.000006450 6 1 0.000002959 0.000014529 -0.000005002 7 6 -0.000052961 -0.000084128 0.000032767 8 6 -0.000022852 -0.000053433 -0.000018770 9 1 0.000010710 0.000028140 0.000008721 10 1 0.000011374 0.000034896 0.000004091 11 1 0.000007251 0.000022741 -0.000006925 12 6 0.000008807 -0.000019074 -0.000014018 13 6 -0.000021509 0.000002127 0.000004964 14 1 -0.000002971 -0.000002774 0.000008790 15 1 0.000006128 0.000000654 0.000004384 16 1 -0.000004733 0.000001803 -0.000003880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109181 RMS 0.000027669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044136 RMS 0.000014187 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -1.52D-06 DEPred=-1.58D-06 R= 9.64D-01 SS= 1.41D+00 RLast= 1.96D-02 DXNew= 2.5313D+00 5.8780D-02 Trust test= 9.64D-01 RLast= 1.96D-02 DXMaxT set to 1.51D+00 ITU= 1 1 1 1 0 1 0 1 1 -1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00247 0.00365 0.01493 0.02337 Eigenvalues --- 0.03026 0.03106 0.03249 0.04301 0.04325 Eigenvalues --- 0.05026 0.05512 0.05667 0.09086 0.09330 Eigenvalues --- 0.12750 0.12876 0.14919 0.15699 0.15999 Eigenvalues --- 0.16003 0.16027 0.16068 0.19833 0.21941 Eigenvalues --- 0.22042 0.23902 0.28231 0.28529 0.30960 Eigenvalues --- 0.31341 0.31485 0.31895 0.33642 0.33865 Eigenvalues --- 0.33875 0.33881 0.34006 0.34194 0.38571 Eigenvalues --- 0.60487 0.69174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.90018943D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92578 0.14502 -0.11305 0.03830 0.00396 Iteration 1 RMS(Cart)= 0.00053449 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93502 0.00003 0.00012 0.00006 0.00018 2.93520 R2 2.05356 0.00002 -0.00001 0.00005 0.00004 2.05360 R3 2.04777 0.00000 0.00002 -0.00004 -0.00001 2.04775 R4 2.85205 0.00002 -0.00002 0.00003 0.00001 2.85207 R5 2.05444 0.00001 0.00002 -0.00001 0.00000 2.05444 R6 2.04915 0.00000 -0.00001 0.00002 0.00000 2.04915 R7 2.85054 0.00002 -0.00002 0.00004 0.00002 2.85056 R8 2.48779 -0.00001 0.00001 -0.00005 -0.00004 2.48776 R9 2.03573 -0.00001 -0.00002 0.00001 0.00000 2.03573 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03047 -0.00001 0.00000 -0.00002 -0.00002 2.03045 R12 2.48747 -0.00001 0.00002 -0.00005 -0.00003 2.48744 R13 2.03160 0.00000 0.00000 0.00000 0.00000 2.03161 R14 2.02860 0.00000 0.00000 -0.00001 -0.00001 2.02859 R15 2.03110 -0.00001 -0.00001 0.00000 -0.00001 2.03109 A1 1.89305 -0.00001 -0.00004 0.00000 -0.00004 1.89300 A2 1.90585 0.00000 0.00001 -0.00018 -0.00017 1.90568 A3 1.95252 -0.00003 -0.00001 -0.00012 -0.00013 1.95239 A4 1.88276 0.00000 -0.00001 0.00004 0.00003 1.88279 A5 1.90330 0.00004 0.00011 0.00021 0.00032 1.90362 A6 1.92479 0.00001 -0.00005 0.00006 0.00001 1.92479 A7 1.89627 -0.00001 0.00000 -0.00014 -0.00014 1.89613 A8 1.90814 -0.00001 -0.00004 -0.00007 -0.00011 1.90802 A9 1.95078 0.00000 0.00004 -0.00002 0.00002 1.95080 A10 1.87684 0.00000 -0.00001 -0.00002 -0.00003 1.87681 A11 1.91493 0.00001 -0.00001 0.00013 0.00012 1.91505 A12 1.91530 0.00001 0.00002 0.00012 0.00014 1.91544 A13 2.18204 0.00003 0.00002 0.00012 0.00014 2.18218 A14 2.01238 -0.00002 -0.00004 -0.00005 -0.00009 2.01230 A15 2.08874 -0.00002 0.00001 -0.00006 -0.00005 2.08869 A16 2.12658 0.00000 0.00000 -0.00001 0.00000 2.12658 A17 2.12547 0.00000 0.00000 -0.00001 0.00000 2.12546 A18 2.03113 0.00000 -0.00001 0.00001 0.00000 2.03114 A19 2.17348 0.00001 0.00004 0.00003 0.00007 2.17355 A20 2.01664 0.00000 -0.00007 0.00006 -0.00001 2.01663 A21 2.09295 -0.00001 0.00003 -0.00009 -0.00006 2.09289 A22 2.12535 0.00001 0.00000 0.00004 0.00004 2.12539 A23 2.12867 -0.00001 0.00000 -0.00004 -0.00004 2.12862 A24 2.02917 0.00000 -0.00001 0.00001 0.00000 2.02917 D1 -1.16664 0.00000 -0.00010 0.00078 0.00068 -1.16596 D2 0.87692 -0.00002 -0.00014 0.00063 0.00050 0.87741 D3 3.00099 -0.00001 -0.00011 0.00072 0.00061 3.00160 D4 3.06900 0.00001 -0.00007 0.00083 0.00076 3.06976 D5 -1.17062 -0.00001 -0.00011 0.00069 0.00058 -1.17004 D6 0.95345 0.00000 -0.00008 0.00077 0.00069 0.95414 D7 0.93336 0.00002 0.00000 0.00096 0.00096 0.93431 D8 2.97691 0.00001 -0.00004 0.00081 0.00078 2.97769 D9 -1.18220 0.00002 -0.00001 0.00090 0.00089 -1.18131 D10 2.04591 0.00001 -0.00013 -0.00002 -0.00014 2.04577 D11 -1.08916 -0.00002 -0.00020 -0.00109 -0.00129 -1.09046 D12 -2.14327 0.00000 -0.00012 0.00004 -0.00007 -2.14335 D13 1.00484 -0.00002 -0.00019 -0.00103 -0.00122 1.00361 D14 -0.07888 0.00002 -0.00009 0.00025 0.00016 -0.07872 D15 3.06923 0.00000 -0.00016 -0.00082 -0.00099 3.06824 D16 -2.10983 0.00000 0.00051 -0.00021 0.00030 -2.10953 D17 1.01570 0.00000 0.00026 -0.00058 -0.00032 1.01538 D18 2.06864 0.00001 0.00049 -0.00010 0.00039 2.06903 D19 -1.08901 0.00000 0.00024 -0.00047 -0.00023 -1.08925 D20 0.01010 0.00000 0.00050 -0.00023 0.00027 0.01037 D21 3.13564 -0.00001 0.00025 -0.00060 -0.00035 3.13528 D22 -3.13804 -0.00004 -0.00042 -0.00082 -0.00125 -3.13929 D23 0.00592 0.00001 0.00048 -0.00068 -0.00020 0.00572 D24 -0.00323 -0.00002 -0.00035 0.00030 -0.00005 -0.00328 D25 3.14073 0.00003 0.00056 0.00044 0.00100 -3.14146 D26 3.13198 -0.00001 0.00011 -0.00069 -0.00058 3.13140 D27 -0.01112 0.00000 -0.00043 0.00016 -0.00027 -0.01140 D28 0.00711 0.00000 0.00037 -0.00030 0.00007 0.00717 D29 -3.13600 0.00000 -0.00017 0.00054 0.00037 -3.13562 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-1.183606D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5531 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5092 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5084 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0773 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4635 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.1974 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.8712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.874 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.0512 -DE/DX = 0.0 ! ! A6 A(4,1,7) 110.2821 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.6484 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3281 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.7715 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.5351 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.7175 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7385 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.0218 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.3011 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6761 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8441 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7803 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3754 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.5314 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5452 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9171 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7735 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9636 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2629 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -66.8436 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 50.2436 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 171.9439 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 175.841 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -67.0718 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 54.6285 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 53.4774 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 170.5647 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -67.7351 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 117.2222 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -62.4044 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -122.8004 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 57.573 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -4.5197 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 175.8537 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -120.8846 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 58.1953 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 118.5243 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -62.3959 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 0.5788 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 179.6587 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.7964 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.339 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.185 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -180.0495 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.4493 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.6372 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.4071 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6794 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673424 0.467137 0.309727 2 6 0 1.006748 -0.969305 -0.177902 3 1 0 1.453623 1.138570 -0.038669 4 1 0 0.678036 0.485677 1.393189 5 1 0 0.927229 -0.995671 -1.261831 6 1 0 2.032767 -1.206924 0.080289 7 6 0 -0.658318 0.944488 -0.216023 8 6 0 -1.699755 1.248897 0.529546 9 1 0 -0.728026 1.024969 -1.288011 10 1 0 -2.625842 1.581211 0.100326 11 1 0 -1.667898 1.180109 1.601344 12 6 0 0.079094 -1.994357 0.425526 13 6 0 0.470138 -3.012137 1.163013 14 1 0 -0.967502 -1.843846 0.231160 15 1 0 -0.230470 -3.711500 1.578245 16 1 0 1.507085 -3.190772 1.382212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553143 0.000000 3 H 1.086698 2.159218 0.000000 4 H 1.083631 2.166415 1.754430 0.000000 5 H 2.161948 1.087162 2.515591 3.050512 0.000000 6 H 2.168626 1.084362 2.418864 2.534542 1.751608 7 C 1.509242 2.537026 2.128243 2.141474 2.715122 8 C 2.508276 3.570163 3.206062 2.642399 3.892063 9 H 2.197272 2.866865 2.516616 3.075172 2.612191 10 H 3.488577 4.447275 4.105763 3.713125 4.595662 11 H 2.767380 3.865156 3.526367 2.455396 4.434690 12 C 2.534876 1.508443 3.452541 2.728676 2.136325 13 C 3.588143 2.501832 4.431664 3.511539 3.186681 14 H 2.835393 2.197684 3.850904 3.079738 2.557035 15 H 4.459503 3.483445 5.382727 4.298362 4.096587 16 H 3.901989 2.760291 4.556859 3.768782 3.485063 6 7 8 9 10 6 H 0.000000 7 C 3.458079 0.000000 8 C 4.490502 1.316483 0.000000 9 H 3.804678 1.077263 2.073140 0.000000 10 H 5.429249 2.092044 1.073452 2.416317 0.000000 11 H 4.659019 2.092270 1.074476 3.042334 1.825266 12 C 2.134498 3.097123 3.700516 3.564265 4.495233 13 C 2.621621 4.339358 4.823497 4.872508 5.640322 14 H 3.070838 2.840840 3.192223 3.255046 3.807653 15 H 3.693103 5.008060 5.278646 5.558518 5.994568 16 H 2.430431 4.933933 5.542700 5.467932 6.441750 11 12 13 14 15 11 H 0.000000 12 C 3.809431 0.000000 13 C 4.726336 1.316312 0.000000 14 H 3.392973 1.075079 2.073659 0.000000 15 H 5.098487 2.091212 1.073488 2.417847 0.000000 16 H 5.406768 2.094234 1.074811 3.043470 1.824468 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 -0.659582 0.916135 0.482148 2 6 0 0.702722 0.957847 -0.262594 3 1 0 -1.010000 1.936037 0.616010 4 1 0 -0.515431 0.482336 1.464643 5 1 0 0.535903 1.325115 -1.272152 6 1 0 1.362672 1.659477 0.235424 7 6 0 -1.697267 0.135686 -0.287216 8 6 0 -2.276438 -0.969397 0.132878 9 1 0 -1.955275 0.539516 -1.252021 10 1 0 -3.007714 -1.485966 -0.459314 11 1 0 -2.044058 -1.402028 1.088561 12 6 0 1.352623 -0.402335 -0.316763 13 6 0 2.538315 -0.683132 0.181199 14 1 0 0.772835 -1.174680 -0.789122 15 1 0 2.955409 -1.670702 0.125382 16 1 0 3.143414 0.062072 0.664670 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0109758 1.9296360 1.6593150 ********************************************************************** 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 -- -11.17353 -11.16857 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74786 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59749 -0.54805 -0.52247 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19630 0.29151 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30955 0.33291 0.35804 0.36382 0.37594 Alpha virt. eigenvalues -- 0.38115 0.38942 0.43555 0.50527 0.52539 Alpha virt. eigenvalues -- 0.59830 0.60599 0.86681 0.87430 0.94275 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01304 1.02698 1.04079 Alpha virt. eigenvalues -- 1.08675 1.10369 1.11573 1.11996 1.14072 Alpha virt. eigenvalues -- 1.17223 1.19479 1.29577 1.31553 1.34791 Alpha virt. eigenvalues -- 1.34972 1.38373 1.40006 1.40320 1.43622 Alpha virt. eigenvalues -- 1.44695 1.53748 1.59662 1.63872 1.66030 Alpha virt. eigenvalues -- 1.73923 1.77060 2.01327 2.08146 2.33007 Alpha virt. eigenvalues -- 2.48418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456038 0.248840 0.386846 0.388739 -0.048714 -0.037504 2 C 0.248840 5.462688 -0.044837 -0.041331 0.383754 0.393978 3 H 0.386846 -0.044837 0.503856 -0.021922 -0.000455 -0.002197 4 H 0.388739 -0.041331 -0.021922 0.489388 0.003156 -0.000740 5 H -0.048714 0.383754 -0.000455 0.003156 0.514239 -0.023276 6 H -0.037504 0.393978 -0.002197 -0.000740 -0.023276 0.491650 7 C 0.270159 -0.091477 -0.048729 -0.048849 -0.001458 0.003524 8 C -0.078932 0.000615 0.001062 0.001850 0.000181 -0.000048 9 H -0.040625 0.000037 -0.000653 0.002208 0.001982 -0.000037 10 H 0.002580 -0.000071 -0.000063 0.000054 0.000000 0.000001 11 H -0.001787 0.000001 0.000055 0.002248 0.000006 0.000000 12 C -0.090493 0.265614 0.004087 -0.000319 -0.048388 -0.050623 13 C 0.000541 -0.080365 -0.000026 0.000862 0.000661 0.001975 14 H -0.001728 -0.039538 0.000020 0.000339 -0.000046 0.002173 15 H -0.000070 0.002672 0.000001 -0.000011 -0.000066 0.000058 16 H 0.000012 -0.001840 -0.000001 0.000046 0.000083 0.002397 7 8 9 10 11 12 1 C 0.270159 -0.078932 -0.040625 0.002580 -0.001787 -0.090493 2 C -0.091477 0.000615 0.000037 -0.000071 0.000001 0.265614 3 H -0.048729 0.001062 -0.000653 -0.000063 0.000055 0.004087 4 H -0.048849 0.001850 0.002208 0.000054 0.002248 -0.000319 5 H -0.001458 0.000181 0.001982 0.000000 0.000006 -0.048388 6 H 0.003524 -0.000048 -0.000037 0.000001 0.000000 -0.050623 7 C 5.288913 0.541971 0.397755 -0.051576 -0.054379 -0.000152 8 C 0.541971 5.195672 -0.041046 0.395989 0.399412 0.000111 9 H 0.397755 -0.041046 0.460382 -0.002095 0.002298 0.000154 10 H -0.051576 0.395989 -0.002095 0.466351 -0.021369 0.000002 11 H -0.054379 0.399412 0.002298 -0.021369 0.464957 0.000066 12 C -0.000152 0.000111 0.000154 0.000002 0.000066 5.290769 13 C 0.000198 0.000054 0.000000 0.000000 0.000004 0.544584 14 H 0.004258 0.001674 0.000078 0.000035 0.000050 0.394986 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051780 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054814 13 14 15 16 1 C 0.000541 -0.001728 -0.000070 0.000012 2 C -0.080365 -0.039538 0.002672 -0.001840 3 H -0.000026 0.000020 0.000001 -0.000001 4 H 0.000862 0.000339 -0.000011 0.000046 5 H 0.000661 -0.000046 -0.000066 0.000083 6 H 0.001975 0.002173 0.000058 0.002397 7 C 0.000198 0.004258 0.000001 -0.000001 8 C 0.000054 0.001674 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000004 0.000050 0.000000 0.000000 12 C 0.544584 0.394986 -0.051780 -0.054814 13 C 5.195722 -0.038959 0.396778 0.399798 14 H -0.038959 0.441881 -0.001941 0.002188 15 H 0.396778 -0.001941 0.467853 -0.021970 16 H 0.399798 0.002188 -0.021970 0.472533 Mulliken atomic charges: 1 1 C -0.453901 2 C -0.458739 3 H 0.222956 4 H 0.224280 5 H 0.218342 6 H 0.218673 7 C -0.210159 8 C -0.418563 9 H 0.219562 10 H 0.210162 11 H 0.208440 12 C -0.203802 13 C -0.421828 14 H 0.234531 15 H 0.208476 16 H 0.201570 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006665 2 C -0.021724 7 C 0.009403 8 C 0.000039 12 C 0.030729 13 C -0.011781 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.1234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1578 Y= 0.2963 Z= -0.0523 Tot= 0.3397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0517 YY= -37.4380 ZZ= -39.2194 XY= 0.8922 XZ= 2.1001 YZ= -0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1487 YY= 1.4650 ZZ= -0.3164 XY= 0.8922 XZ= 2.1001 YZ= -0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7775 YYY= -0.4774 ZZZ= -0.0886 XYY= 0.1317 XXY= -4.9243 XXZ= 1.0485 XZZ= -4.0118 YZZ= 0.8154 YYZ= 0.1324 XYZ= 1.8082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -769.0837 YYYY= -212.8084 ZZZZ= -89.9892 XXXY= 11.2332 XXXZ= 30.2776 YYYX= -2.7975 YYYZ= 1.4247 ZZZX= 2.5779 ZZZY= -2.9725 XXYY= -148.5524 XXZZ= -145.9185 YYZZ= -50.9447 XXYZ= 1.3041 YYXZ= -0.0196 ZZXY= 3.3569 N-N= 2.176624521324D+02 E-N=-9.735416870345D+02 KE= 2.312812066364D+02 1|1|UNPC-CHWS-130|FOpt|RHF|3-21G|C6H10|HL1910|13-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Gauche C1_1||0,1|C,0.6734241962,0.4671373394, 0.3097269377|C,1.0067483496,-0.9693052874,-0.1779016831|H,1.453623375, 1.1385699265,-0.0386688545|H,0.6780359569,0.485677027,1.3931894481|H,0 .9272290368,-0.9956706471,-1.2618310521|H,2.0327673967,-1.2069244613,0 .0802888682|C,-0.6583175088,0.9444875362,-0.2160225689|C,-1.6997545195 ,1.2488972277,0.5295456683|H,-0.7280260589,1.0249691385,-1.2880106482| H,-2.6258421446,1.5812109684,0.1003260624|H,-1.6678975672,1.1801092772 ,1.6013442576|C,0.0790938014,-1.9943573662,0.4255261132|C,0.470137734, -3.0121366537,1.16301307|H,-0.9675018677,-1.8438458368,0.2311600164|H, -0.2304695096,-3.7114996911,1.5782448853|H,1.5070853795,-3.1907718472, 1.3822120398||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926611|RMSD= 6.187e-009|RMSF=2.767e-005|Dipole=0.0687464,0.0863676,-0.0753585|Quadr upole=1.4299726,-1.8261682,0.3961956,-0.1856342,0.0287738,-1.0365833|P G=C01 [X(C6H10)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 19:25:32 2013.