Entering Link 1 = C:\G09W\l1.exe PID= 17448. 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 C2_1\Gauche_C2_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_C2_1 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.08172 -1.725 0. C 1.63931 -3.13285 0.00018 H 1.45891 -1.17496 -0.90244 H 1.45531 -1.19441 0.91549 H 2.29092 -3.27564 -0.90213 H 2.29087 -3.27538 0.90257 C -0.45828 -1.725 0. C -1.17491 -1.16734 -0.96619 H -0.91488 -2.2243 0.8651 H -2.27317 -1.16732 -0.96618 H -0.71831 -0.66804 -1.83129 C 0.51692 -4.18729 0.00031 C 0.37654 -5.08436 0.96654 H -0.15781 -4.13604 -0.86474 H -0.4239 -5.83636 0.96663 H 1.05125 -5.1356 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) 60.0013 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 1.3697 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -178.629 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 119.9123 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -60.0865 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 1.081718 -1.725000 0.000000 2 6 0 1.639309 -3.132851 0.000178 3 1 0 1.458912 -1.174962 -0.902436 4 1 0 1.455311 -1.194415 0.915492 5 1 0 2.290924 -3.275642 -0.902127 6 1 0 2.290874 -3.275381 0.902566 7 6 0 -0.458282 -1.725000 0.000000 8 6 0 -1.174906 -1.167336 -0.966185 9 1 0 -0.914877 -2.224297 0.865104 10 1 0 -2.273172 -1.167319 -0.966176 11 1 0 -0.718311 -0.668042 -1.831292 12 6 0 0.516915 -4.187285 0.000311 13 6 0 0.376535 -5.084364 0.966540 14 1 0 -0.157806 -4.136043 -0.864736 15 1 0 -0.423900 -5.836356 0.966625 16 1 0 1.051254 -5.135604 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 2.634600 3.234112 4.057221 9 H 2.232508 2.845599 3.140092 2.584760 3.808621 10 H 3.535505 4.483823 3.732636 4.176481 5.027933 11 H 2.776850 3.871426 2.420752 3.542107 4.088817 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 4.466287 1.325916 0.000000 9 H 3.373873 1.098263 2.130353 0.000000 10 H 5.363455 2.130336 1.098267 2.513117 0.000000 11 H 4.829844 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 2.648369 3.593949 2.578995 4.223610 13 C 2.634617 3.593946 4.635246 3.139748 5.108775 14 H 3.140085 2.578989 3.139747 2.687058 3.646695 15 H 3.732653 4.223600 5.108769 3.646689 5.381026 16 H 2.420779 4.155194 5.341393 3.643552 5.884436 11 12 13 14 15 11 H 0.000000 12 C 4.155193 0.000000 13 C 5.341390 1.325916 0.000000 14 H 3.643546 1.098263 2.130353 0.000000 15 H 5.884428 2.130336 1.098267 2.513117 0.000000 16 H 6.042116 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 -0.712409 1.090938 0.255971 2 6 0 0.712623 1.090269 -0.256117 3 1 0 -1.367945 1.644587 -0.467183 4 1 0 -0.737192 1.633558 1.237892 5 1 0 0.758394 1.643607 -1.231241 6 1 0 1.368658 1.643149 0.467139 7 6 0 -1.246781 -0.340602 0.447642 8 6 0 -2.310102 -0.800907 -0.196966 9 1 0 -0.675809 -0.949344 1.161510 10 1 0 -2.691206 -1.821818 -0.060260 11 1 0 -2.881071 -0.192166 -0.910837 12 6 0 1.245551 -0.341785 -0.447982 13 6 0 2.308408 -0.803249 0.196564 14 1 0 0.673966 -0.949853 -1.161932 15 1 0 2.688481 -1.824526 0.059719 16 1 0 2.879990 -0.195181 0.910517 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2089234 2.1992799 1.7994532 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 218.9493066646 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) = -231.673515994 A.U. after 11 cycles Convg = 0.4328D-08 -V/T = 2.0036 ********************************************************************** 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 -- -11.17838 -11.17793 -11.17583 -11.17530 -11.16313 Alpha occ. eigenvalues -- -11.16307 -1.09779 -1.03790 -0.97477 -0.84832 Alpha occ. eigenvalues -- -0.77225 -0.72686 -0.64557 -0.63058 -0.60528 Alpha occ. eigenvalues -- -0.57214 -0.54563 -0.53809 -0.48886 -0.46752 Alpha occ. eigenvalues -- -0.44878 -0.36062 -0.35755 Alpha virt. eigenvalues -- 0.17163 0.21285 0.26511 0.27484 0.30366 Alpha virt. eigenvalues -- 0.30573 0.32134 0.32305 0.34779 0.37122 Alpha virt. eigenvalues -- 0.39164 0.41922 0.46519 0.47092 0.56304 Alpha virt. eigenvalues -- 0.60167 0.60649 0.87038 0.92693 0.93235 Alpha virt. eigenvalues -- 0.96198 0.99693 1.02097 1.02839 1.07343 Alpha virt. eigenvalues -- 1.08797 1.10479 1.10768 1.11669 1.12436 Alpha virt. eigenvalues -- 1.16509 1.16872 1.27805 1.28367 1.30227 Alpha virt. eigenvalues -- 1.32781 1.34075 1.36926 1.37655 1.39088 Alpha virt. eigenvalues -- 1.40095 1.44580 1.59531 1.65304 1.70341 Alpha virt. eigenvalues -- 1.76599 1.83018 2.01862 2.18279 2.23486 Alpha virt. eigenvalues -- 2.69255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494721 0.174464 0.393688 0.388997 -0.049009 -0.045184 2 C 0.174464 5.495048 -0.045025 -0.051028 0.388454 0.393802 3 H 0.393688 -0.045025 0.500664 -0.019337 -0.005467 0.002020 4 H 0.388997 -0.051028 -0.019337 0.505997 0.002285 -0.005707 5 H -0.049009 0.388454 -0.005467 0.002285 0.505942 -0.021021 6 H -0.045184 0.393802 0.002020 -0.005707 -0.021021 0.503141 7 C 0.277749 -0.077273 -0.046629 -0.043913 0.003362 0.003335 8 C -0.082321 0.002449 0.001870 0.000461 -0.000033 -0.000037 9 H -0.039866 -0.000252 0.001808 0.000158 0.000035 0.000051 10 H 0.002605 -0.000088 0.000062 -0.000055 0.000001 0.000001 11 H -0.002191 0.000044 0.002293 0.000072 -0.000009 -0.000001 12 C -0.077453 0.278084 0.003329 0.003541 -0.043157 -0.046775 13 C 0.002504 -0.082280 -0.000037 -0.000036 0.000437 0.001842 14 H -0.000301 -0.039877 0.000055 0.000037 0.000105 0.001818 15 H -0.000089 0.002610 0.000001 0.000001 -0.000056 0.000064 16 H 0.000043 -0.002204 -0.000001 -0.000010 0.000073 0.002290 7 8 9 10 11 12 1 C 0.277749 -0.082321 -0.039866 0.002605 -0.002191 -0.077453 2 C -0.077273 0.002449 -0.000252 -0.000088 0.000044 0.278084 3 H -0.046629 0.001870 0.001808 0.000062 0.002293 0.003329 4 H -0.043913 0.000461 0.000158 -0.000055 0.000072 0.003541 5 H 0.003362 -0.000033 0.000035 0.000001 -0.000009 -0.043157 6 H 0.003335 -0.000037 0.000051 0.000001 -0.000001 -0.046775 7 C 5.305747 0.543320 0.391332 -0.048302 -0.052332 -0.040334 8 C 0.543320 5.196168 -0.032524 0.390905 0.397871 -0.001727 9 H 0.391332 -0.032524 0.435560 -0.001689 0.001801 0.003217 10 H -0.048302 0.390905 -0.001689 0.476047 -0.023279 0.000012 11 H -0.052332 0.397871 0.001801 -0.023279 0.474914 0.000020 12 C -0.040334 -0.001727 0.003217 0.000012 0.000020 5.305203 13 C -0.001748 -0.000014 0.001037 0.000001 -0.000001 0.543329 14 H 0.003231 0.001036 -0.000292 0.000045 0.000002 0.391336 15 H 0.000013 0.000001 0.000045 0.000000 0.000000 -0.048316 16 H 0.000021 -0.000001 0.000002 0.000000 0.000000 -0.052288 13 14 15 16 1 C 0.002504 -0.000301 -0.000089 0.000043 2 C -0.082280 -0.039877 0.002610 -0.002204 3 H -0.000037 0.000055 0.000001 -0.000001 4 H -0.000036 0.000037 0.000001 -0.000010 5 H 0.000437 0.000105 -0.000056 0.000073 6 H 0.001842 0.001818 0.000064 0.002290 7 C -0.001748 0.003231 0.000013 0.000021 8 C -0.000014 0.001036 0.000001 -0.000001 9 H 0.001037 -0.000292 0.000045 0.000002 10 H 0.000001 0.000045 0.000000 0.000000 11 H -0.000001 0.000002 0.000000 0.000000 12 C 0.543329 0.391336 -0.048316 -0.052288 13 C 5.196317 -0.032613 0.390854 0.397856 14 H -0.032613 0.435759 -0.001681 0.001801 15 H 0.390854 -0.001681 0.476191 -0.023290 16 H 0.397856 0.001801 -0.023290 0.474908 Mulliken atomic charges: 1 1 C -0.438359 2 C -0.436926 3 H 0.210707 4 H 0.218538 5 H 0.218058 6 H 0.210361 7 C -0.217577 8 C -0.417425 9 H 0.239576 10 H 0.203733 11 H 0.200794 12 C -0.218023 13 C -0.417447 14 H 0.239539 15 H 0.203651 16 H 0.200800 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009115 2 C -0.008506 7 C 0.021999 8 C -0.012897 12 C 0.021516 13 C -0.012996 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 729.4177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0043 Y= 0.2572 Z= 0.0001 Tot= 0.2573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5753 YY= -37.6035 ZZ= -39.5024 XY= 0.0251 XZ= 3.0076 YZ= -0.0119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3482 YY= 1.6236 ZZ= -0.2753 XY= 0.0251 XZ= 3.0076 YZ= -0.0119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= -2.4348 ZZZ= 0.0318 XYY= 0.0551 XXY= -3.3889 XXZ= -0.0488 XZZ= 0.0119 YZZ= 2.0471 YYZ= -0.0388 XYZ= 1.4799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -682.4448 YYYY= -242.1227 ZZZZ= -92.5826 XXXY= 0.0792 XXXZ= 36.3414 YYYX= 0.1406 YYYZ= -0.1040 ZZZX= 4.2513 ZZZY= 0.0210 XXYY= -141.3763 XXZZ= -132.6773 YYZZ= -54.3505 XXYZ= -0.1033 YYXZ= -0.0294 ZZXY= 0.0443 N-N= 2.189493066646D+02 E-N=-9.757742227229D+02 KE= 2.308329023777D+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 -0.005167014 0.039856280 -0.001458540 2 6 0.025049483 -0.034668328 0.002333364 3 1 -0.010770493 -0.007777976 0.022142659 4 1 -0.010467244 -0.006850525 -0.020920093 5 1 -0.014219755 -0.000540361 0.019152181 6 1 -0.014065992 -0.001544658 -0.021020958 7 6 0.004334558 0.011517146 0.000438921 8 6 -0.008893885 0.001442317 -0.002152909 9 1 0.003629482 0.009872980 -0.015433752 10 1 0.016911476 -0.001139370 0.002277181 11 1 -0.004180384 -0.008449789 0.014274094 12 6 0.011263060 -0.005597533 -0.000681699 13 6 -0.005505343 -0.007136583 0.002169756 14 1 0.009393768 -0.004703222 0.015431931 15 1 0.011531077 0.012412829 -0.002276734 16 1 -0.008842794 0.003306793 -0.014275401 ------------------------------------------------------------------- Cartesian Forces: Max 0.039856280 RMS 0.013129303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041145431 RMS 0.011170745 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=-2.75754237D-02 EMin= 2.36824086D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16448540 RMS(Int)= 0.00439398 Iteration 2 RMS(Cart)= 0.00676410 RMS(Int)= 0.00084359 Iteration 3 RMS(Cart)= 0.00002081 RMS(Int)= 0.00084352 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00084352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.04115 0.00000 0.12215 0.12215 2.98367 R2 2.12055 -0.02524 0.00000 -0.07401 -0.07401 2.04654 R3 2.12055 -0.02379 0.00000 -0.06976 -0.06976 2.05079 R4 2.91018 -0.01180 0.00000 -0.03773 -0.03773 2.87245 R5 2.12049 -0.02359 0.00000 -0.06916 -0.06916 2.05133 R6 2.12050 -0.02488 0.00000 -0.07293 -0.07293 2.04757 R7 2.91018 -0.01183 0.00000 -0.03781 -0.03781 2.87237 R8 2.50562 -0.01599 0.00000 -0.02529 -0.02529 2.48033 R9 2.07542 -0.01815 0.00000 -0.04956 -0.04956 2.02586 R10 2.07542 -0.01691 0.00000 -0.04617 -0.04617 2.02926 R11 2.07542 -0.01682 0.00000 -0.04592 -0.04592 2.02949 R12 2.50562 -0.01599 0.00000 -0.02528 -0.02528 2.48033 R13 2.07542 -0.01815 0.00000 -0.04953 -0.04953 2.02588 R14 2.07542 -0.01690 0.00000 -0.04614 -0.04614 2.02928 R15 2.07542 -0.01683 0.00000 -0.04595 -0.04595 2.02947 A1 1.90927 -0.00265 0.00000 0.00906 0.00947 1.91873 A2 1.89327 -0.00217 0.00000 0.00942 0.01027 1.90355 A3 1.94790 0.02204 0.00000 0.09855 0.09794 2.04584 A4 1.88854 0.00059 0.00000 -0.03025 -0.03197 1.85657 A5 1.91361 -0.00883 0.00000 -0.04112 -0.04336 1.87025 A6 1.91020 -0.00949 0.00000 -0.04893 -0.05086 1.85934 A7 1.90927 -0.00406 0.00000 -0.00510 -0.00402 1.90525 A8 1.90922 -0.00280 0.00000 0.00909 0.00934 1.91856 A9 1.94788 0.02299 0.00000 0.10031 0.09997 2.04785 A10 1.86847 0.00196 0.00000 -0.01707 -0.01865 1.84982 A11 1.91365 -0.00969 0.00000 -0.05067 -0.05178 1.86186 A12 1.91363 -0.00929 0.00000 -0.04140 -0.04364 1.86999 A13 2.14180 0.00580 0.00000 0.02342 0.02341 2.16520 A14 1.99956 0.00157 0.00000 0.01212 0.01211 2.01166 A15 2.14183 -0.00737 0.00000 -0.03554 -0.03556 2.10628 A16 2.14180 -0.00138 0.00000 -0.00734 -0.00734 2.13446 A17 2.14183 -0.00252 0.00000 -0.01345 -0.01345 2.12839 A18 1.99956 0.00390 0.00000 0.02078 0.02078 2.02034 A19 2.14180 0.00582 0.00000 0.02350 0.02349 2.16529 A20 1.99956 0.00156 0.00000 0.01209 0.01207 2.01163 A21 2.14183 -0.00738 0.00000 -0.03559 -0.03560 2.10623 A22 2.14180 -0.00138 0.00000 -0.00735 -0.00735 2.13444 A23 2.14183 -0.00253 0.00000 -0.01346 -0.01346 2.12837 A24 1.99956 0.00390 0.00000 0.02082 0.02082 2.02037 D1 0.00004 -0.00039 0.00000 -0.00233 -0.00259 -0.00256 D2 2.04156 -0.00197 0.00000 -0.02062 -0.02205 2.01952 D3 -2.12082 -0.00050 0.00000 -0.00081 -0.00127 -2.12209 D4 -2.05648 0.00164 0.00000 0.02346 0.02461 -2.03187 D5 -0.01495 0.00007 0.00000 0.00517 0.00516 -0.00980 D6 2.10585 0.00154 0.00000 0.02498 0.02593 2.13178 D7 2.12085 0.00113 0.00000 0.01666 0.01713 2.13799 D8 -2.12080 -0.00044 0.00000 -0.00163 -0.00232 -2.12313 D9 0.00000 0.00102 0.00000 0.01818 0.01845 0.01845 D10 -2.09440 0.00003 0.00000 0.00219 0.00200 -2.09240 D11 1.04722 0.00043 0.00000 0.01177 0.01168 1.05890 D12 0.02391 0.00520 0.00000 0.05060 0.04896 0.07286 D13 -3.11766 0.00560 0.00000 0.06017 0.05864 -3.05902 D14 2.09286 -0.00502 0.00000 -0.04001 -0.03835 2.05452 D15 -1.04871 -0.00462 0.00000 -0.03044 -0.02866 -1.07737 D16 -2.09440 -0.00053 0.00000 -0.00306 -0.00318 -2.09757 D17 1.04722 -0.00015 0.00000 0.00595 0.00594 1.05316 D18 2.07047 -0.00396 0.00000 -0.02825 -0.02678 2.04369 D19 -1.07110 -0.00358 0.00000 -0.01924 -0.01767 -1.08876 D20 0.02385 0.00477 0.00000 0.04635 0.04484 0.06869 D21 -3.11772 0.00515 0.00000 0.05536 0.05396 -3.06376 D22 -3.14157 0.00035 0.00000 0.00745 0.00737 -3.13421 D23 0.00003 0.00038 0.00000 0.00792 0.00784 0.00786 D24 0.00000 -0.00009 0.00000 -0.00290 -0.00282 -0.00282 D25 -3.14159 -0.00006 0.00000 -0.00243 -0.00235 3.13925 D26 -3.14157 0.00033 0.00000 0.00697 0.00690 -3.13468 D27 0.00003 0.00038 0.00000 0.00779 0.00771 0.00774 D28 0.00000 -0.00008 0.00000 -0.00276 -0.00269 -0.00269 D29 -3.14159 -0.00004 0.00000 -0.00195 -0.00188 3.13972 Item Value Threshold Converged? Maximum Force 0.041145 0.000450 NO RMS Force 0.011171 0.000300 NO Maximum Displacement 0.521297 0.001800 NO RMS Displacement 0.161663 0.001200 NO Predicted change in Energy=-1.518194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003766 -1.721657 -0.021280 2 6 0 1.583204 -3.189657 0.024728 3 1 0 1.381355 -1.202815 -0.893678 4 1 0 1.363996 -1.171159 0.841805 5 1 0 2.228692 -3.345033 -0.834081 6 1 0 2.213617 -3.310626 0.897640 7 6 0 -0.508779 -1.571203 -0.029805 8 6 0 -1.184031 -0.988096 -0.992492 9 1 0 -1.013270 -1.972670 0.826686 10 1 0 -2.253189 -0.891461 -0.966259 11 1 0 -0.699393 -0.577140 -1.858306 12 6 0 0.583549 -4.334651 0.031882 13 6 0 0.493139 -5.225622 0.991438 14 1 0 -0.061913 -4.383712 -0.822674 15 1 0 -0.220571 -6.027517 0.964389 16 1 0 1.130328 -5.196878 1.855459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578888 0.000000 3 H 1.082981 2.198125 0.000000 4 H 1.085233 2.188607 1.735859 0.000000 5 H 2.190077 1.085518 2.304481 2.877850 0.000000 6 H 2.198403 1.083526 2.888658 2.302671 1.732128 7 C 1.520033 2.645517 2.110590 2.104050 3.359625 8 C 2.503561 3.679564 2.576252 3.144933 4.150533 9 H 2.202383 2.977562 3.047385 2.508793 3.892538 10 H 3.491413 4.580576 3.648577 4.053561 5.111237 11 H 2.754148 3.947317 2.377286 3.449787 4.157397 12 C 2.647101 1.519991 3.361778 3.357492 2.106118 13 C 3.682948 2.503582 4.530514 4.149632 3.143450 14 H 2.977320 2.202332 3.493732 3.888985 2.515125 15 H 4.583773 3.491421 5.412609 5.109804 4.053283 16 H 3.951623 2.754198 4.855235 4.157945 3.445193 6 7 8 9 10 6 H 0.000000 7 C 3.361129 0.000000 8 C 4.528880 1.312534 0.000000 9 H 3.493990 1.072038 2.075561 0.000000 10 H 5.410992 2.093314 1.073837 2.433324 0.000000 11 H 4.853124 2.089954 1.073961 3.042236 1.819018 12 C 2.110755 2.972143 3.920856 2.959814 4.571534 13 C 2.576053 3.924482 4.970463 3.588608 5.491798 14 H 3.047791 2.956102 3.580250 3.072229 4.125303 15 H 3.648455 4.574957 5.491212 4.133900 5.851326 16 H 2.376737 4.403000 5.583988 4.006108 6.160105 11 12 13 14 15 11 H 0.000000 12 C 4.397458 0.000000 13 C 5.581357 1.312536 0.000000 14 H 3.996111 1.072051 2.075547 0.000000 15 H 6.156581 2.093317 1.073848 2.433282 0.000000 16 H 6.203378 2.089937 1.073950 3.042215 1.819037 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 -0.756641 1.020849 0.227165 2 6 0 0.755027 1.018868 -0.228622 3 1 0 -1.358653 1.561427 -0.492700 4 1 0 -0.843432 1.560096 1.164935 5 1 0 0.845523 1.560174 -1.165184 6 1 0 1.357924 1.561972 0.489419 7 6 0 -1.419783 -0.329927 0.441983 8 6 0 -2.474391 -0.744646 -0.220251 9 1 0 -0.970619 -0.945276 1.196212 10 1 0 -2.924362 -1.702976 -0.040656 11 1 0 -2.941802 -0.144276 -0.978192 12 6 0 1.418528 -0.332252 -0.439843 13 6 0 2.476578 -0.742766 0.219520 14 1 0 0.966176 -0.951946 -1.188609 15 1 0 2.926370 -1.701726 0.042787 16 1 0 2.946961 -0.138230 0.972278 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8831321 1.9001275 1.6338972 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 216.2287087709 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) = -231.683219588 A.U. after 12 cycles Convg = 0.2211D-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 -0.004968129 0.004230632 -0.001449972 2 6 0.000594287 -0.006702404 0.001926273 3 1 0.003148758 -0.002200682 -0.000639605 4 1 0.003149443 -0.002549535 0.001004675 5 1 -0.000098325 0.004037141 -0.001371482 6 1 0.000277881 0.003852559 0.000751219 7 6 0.007957679 -0.010463729 0.001800507 8 6 -0.003778252 0.002009754 -0.003569032 9 1 -0.002629232 -0.001142211 0.001197122 10 1 0.000278306 0.000270122 0.001380868 11 1 0.000753422 -0.000307344 -0.000624772 12 6 -0.001401452 0.013239398 -0.002020298 13 6 -0.001350623 -0.004015735 0.003576779 14 1 -0.002677732 -0.000993875 -0.001198421 15 1 0.000405764 -0.000001712 -0.001400402 16 1 0.000338206 0.000737620 0.000636538 ------------------------------------------------------------------- Cartesian Forces: Max 0.013239398 RMS 0.003549238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014224086 RMS 0.003637015 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= -9.70D-03 DEPred=-1.52D-02 R= 6.39D-01 SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7398D-01 Trust test= 6.39D-01 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00578 0.01439 0.01439 Eigenvalues --- 0.03066 0.03069 0.03069 0.03069 0.03602 Eigenvalues --- 0.03627 0.05283 0.05426 0.10081 0.10588 Eigenvalues --- 0.13282 0.13300 0.15729 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.21794 0.22000 Eigenvalues --- 0.22015 0.24482 0.27938 0.28519 0.30668 Eigenvalues --- 0.31347 0.31348 0.31350 0.33093 0.33764 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.38136 Eigenvalues --- 0.60481 0.61319 RFO step: Lambda=-1.93960943D-03 EMin= 2.36823961D-03 Quartic linear search produced a step of -0.21489. Iteration 1 RMS(Cart)= 0.06783915 RMS(Int)= 0.00087434 Iteration 2 RMS(Cart)= 0.00209943 RMS(Int)= 0.00016090 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00016090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98367 -0.01085 -0.02625 0.00723 -0.01902 2.96465 R2 2.04654 0.00056 0.01590 -0.01960 -0.00370 2.04284 R3 2.05079 0.00055 0.01499 -0.01841 -0.00342 2.04737 R4 2.87245 -0.00352 0.00811 -0.02032 -0.01221 2.86023 R5 2.05133 0.00045 0.01486 -0.01850 -0.00364 2.04769 R6 2.04757 0.00034 0.01567 -0.01985 -0.00418 2.04339 R7 2.87237 -0.00367 0.00813 -0.02075 -0.01263 2.85974 R8 2.48033 0.00435 0.00543 -0.00163 0.00380 2.48413 R9 2.02586 0.00262 0.01065 -0.00804 0.00261 2.02847 R10 2.02926 -0.00022 0.00992 -0.01363 -0.00371 2.02555 R11 2.02949 0.00073 0.00987 -0.01138 -0.00151 2.02798 R12 2.48033 0.00432 0.00543 -0.00167 0.00376 2.48410 R13 2.02588 0.00261 0.01064 -0.00805 0.00259 2.02847 R14 2.02928 -0.00023 0.00992 -0.01366 -0.00374 2.02554 R15 2.02947 0.00073 0.00987 -0.01137 -0.00150 2.02797 A1 1.91873 0.00135 -0.00203 -0.00494 -0.00672 1.91202 A2 1.90355 0.00056 -0.00221 -0.01155 -0.01371 1.88983 A3 2.04584 -0.01422 -0.02105 -0.02727 -0.04826 1.99758 A4 1.85657 -0.00085 0.00687 0.00596 0.01251 1.86908 A5 1.87025 0.00718 0.00932 0.02281 0.03207 1.90232 A6 1.85934 0.00718 0.01093 0.01877 0.02933 1.88867 A7 1.90525 0.00050 0.00086 -0.01645 -0.01569 1.88956 A8 1.91856 0.00129 -0.00201 -0.00444 -0.00613 1.91244 A9 2.04785 -0.01422 -0.02148 -0.02760 -0.04914 1.99870 A10 1.84982 -0.00049 0.00401 0.01436 0.01804 1.86786 A11 1.86186 0.00705 0.01113 0.01610 0.02654 1.88840 A12 1.86999 0.00720 0.00938 0.02303 0.03237 1.90236 A13 2.16520 0.00073 -0.00503 0.00914 0.00411 2.16931 A14 2.01166 0.00117 -0.00260 0.00944 0.00684 2.01850 A15 2.10628 -0.00190 0.00764 -0.01865 -0.01101 2.09527 A16 2.13446 -0.00111 0.00158 -0.00742 -0.00585 2.12860 A17 2.12839 0.00002 0.00289 -0.00362 -0.00074 2.12764 A18 2.02034 0.00109 -0.00447 0.01105 0.00657 2.02691 A19 2.16529 0.00065 -0.00505 0.00887 0.00382 2.16911 A20 2.01163 0.00122 -0.00259 0.00964 0.00704 2.01867 A21 2.10623 -0.00188 0.00765 -0.01858 -0.01093 2.09530 A22 2.13444 -0.00113 0.00158 -0.00749 -0.00592 2.12852 A23 2.12837 0.00003 0.00289 -0.00357 -0.00069 2.12768 A24 2.02037 0.00110 -0.00447 0.01107 0.00659 2.02696 D1 -0.00256 -0.00034 0.00056 -0.01346 -0.01274 -0.01530 D2 2.01952 0.00008 0.00474 -0.00808 -0.00340 2.01612 D3 -2.12209 0.00011 0.00027 -0.00157 -0.00148 -2.12357 D4 -2.03187 -0.00039 -0.00529 -0.01121 -0.01622 -2.04809 D5 -0.00980 0.00002 -0.00111 -0.00583 -0.00688 -0.01668 D6 2.13178 0.00005 -0.00557 0.00068 -0.00496 2.12682 D7 2.13799 -0.00027 -0.00368 -0.00740 -0.01096 2.12702 D8 -2.12313 0.00015 0.00050 -0.00202 -0.00162 -2.12475 D9 0.01845 0.00018 -0.00397 0.00449 0.00030 0.01875 D10 -2.09240 -0.00040 -0.00043 -0.02927 -0.02967 -2.12207 D11 1.05890 -0.00027 -0.00251 -0.02177 -0.02426 1.03465 D12 0.07286 -0.00289 -0.01052 -0.03660 -0.04737 0.02549 D13 -3.05902 -0.00276 -0.01260 -0.02909 -0.04195 -3.10097 D14 2.05452 0.00278 0.00824 -0.01059 -0.00211 2.05240 D15 -1.07737 0.00291 0.00616 -0.00309 0.00330 -1.07407 D16 -2.09757 -0.00046 0.00068 -0.02992 -0.02920 -2.12678 D17 1.05316 -0.00031 -0.00128 -0.02163 -0.02287 1.03028 D18 2.04369 0.00299 0.00575 -0.00221 0.00380 2.04750 D19 -1.08876 0.00314 0.00380 0.00608 0.01013 -1.07863 D20 0.06869 -0.00302 -0.00964 -0.03661 -0.04653 0.02216 D21 -3.06376 -0.00287 -0.01159 -0.02832 -0.04020 -3.10397 D22 -3.13421 0.00084 -0.00158 0.02314 0.02156 -3.11265 D23 0.00786 0.00049 -0.00168 0.01470 0.01302 0.02088 D24 -0.00282 0.00072 0.00061 0.01541 0.01602 0.01319 D25 3.13925 0.00037 0.00050 0.00697 0.00747 -3.13646 D26 -3.13468 0.00087 -0.00148 0.02401 0.02253 -3.11215 D27 0.00774 0.00050 -0.00166 0.01529 0.01363 0.02137 D28 -0.00269 0.00073 0.00058 0.01545 0.01603 0.01334 D29 3.13972 0.00036 0.00040 0.00673 0.00714 -3.13633 Item Value Threshold Converged? Maximum Force 0.014224 0.000450 NO RMS Force 0.003637 0.000300 NO Maximum Displacement 0.221417 0.001800 NO RMS Displacement 0.069475 0.001200 NO Predicted change in Energy=-1.580077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036022 -1.714668 -0.023352 2 6 0 1.612237 -3.172938 0.027965 3 1 0 1.419170 -1.204811 -0.896197 4 1 0 1.397300 -1.175800 0.844346 5 1 0 2.245863 -3.318416 -0.838942 6 1 0 2.240243 -3.283804 0.901212 7 6 0 -0.475592 -1.638234 -0.032107 8 6 0 -1.182669 -1.064085 -0.979959 9 1 0 -0.968119 -2.080237 0.813043 10 1 0 -2.252180 -1.008630 -0.935406 11 1 0 -0.721588 -0.617242 -1.839849 12 6 0 0.562603 -4.263043 0.034433 13 6 0 0.441955 -5.169123 0.979128 14 1 0 -0.100444 -4.274930 -0.809643 15 1 0 -0.299634 -5.941655 0.932842 16 1 0 1.085332 -5.182281 1.837941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568825 0.000000 3 H 1.081025 2.182859 0.000000 4 H 1.083421 2.168234 1.740922 0.000000 5 H 2.168158 1.083593 2.270247 2.853825 0.000000 6 H 2.183382 1.081316 2.868284 2.271006 1.740508 7 C 1.513571 2.591903 2.127118 2.118901 3.298532 8 C 2.502188 3.643443 2.606989 3.161774 4.105694 9 H 2.202221 2.910083 3.063825 2.532626 3.819924 10 H 3.484624 4.532774 3.676798 4.063763 5.057352 11 H 2.755575 3.932817 2.412169 3.465050 4.135688 12 C 2.592620 1.513309 3.309466 3.299053 2.118601 13 C 3.645701 2.501804 4.493056 4.108220 3.159839 14 H 2.909424 2.202101 3.426711 3.818838 2.533956 15 H 4.534943 3.484228 5.360724 5.059723 4.062039 16 H 3.935884 2.755195 4.838101 4.139618 3.462157 6 7 8 9 10 6 H 0.000000 7 C 3.309796 0.000000 8 C 4.492470 1.314545 0.000000 9 H 3.427818 1.073419 2.072065 0.000000 10 H 5.360173 2.090123 1.071874 2.419552 0.000000 11 H 4.836983 2.090662 1.073161 3.039567 1.820416 12 C 2.127132 2.823455 3.782631 2.777406 4.410760 13 C 2.606594 3.785718 4.829985 3.399575 5.313522 14 H 3.064012 2.774430 3.392601 2.864026 3.913375 15 H 3.676432 4.413788 5.313120 3.920685 5.624725 16 H 2.411533 4.300445 5.481234 3.858724 6.020781 11 12 13 14 15 11 H 0.000000 12 C 4.295805 0.000000 13 C 5.479058 1.314528 0.000000 14 H 3.850431 1.073423 2.072071 0.000000 15 H 6.017909 2.090055 1.071869 2.419484 0.000000 16 H 6.134384 2.090666 1.073157 3.039581 1.820436 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 -0.750007 1.050704 0.230743 2 6 0 0.749110 1.049231 -0.231705 3 1 0 -1.349434 1.593156 -0.486925 4 1 0 -0.815345 1.586674 1.170035 5 1 0 0.814847 1.583117 -1.172353 6 1 0 1.349537 1.593804 0.483956 7 6 0 -1.345727 -0.326438 0.429468 8 6 0 -2.405250 -0.773975 -0.207045 9 1 0 -0.853015 -0.945626 1.154774 10 1 0 -2.811413 -1.747744 -0.018049 11 1 0 -2.917956 -0.182264 -0.940998 12 6 0 1.344546 -0.328171 -0.427458 13 6 0 2.407005 -0.772431 0.206417 14 1 0 0.849355 -0.950491 -1.148388 15 1 0 2.813188 -1.746554 0.019324 16 1 0 2.922176 -0.177597 0.936102 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6543181 2.0226525 1.7011509 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 218.1973657088 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) = -231.684962404 A.U. after 11 cycles Convg = 0.3726D-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 -0.003246311 0.000457497 0.000260249 2 6 -0.001516114 -0.002553607 -0.000233894 3 1 0.000616496 0.000725415 -0.001182509 4 1 0.000492573 0.000905280 0.001146531 5 1 0.000883086 -0.000299974 -0.001126351 6 1 0.000767794 -0.000048135 0.001094054 7 6 0.003453826 -0.000402367 0.000789503 8 6 -0.000959967 0.000792906 -0.000974208 9 1 -0.000653966 -0.000460298 0.001005708 10 1 -0.001270079 -0.000456300 0.000142849 11 1 0.000667169 0.000529139 -0.000915343 12 6 0.002113504 0.002667707 -0.000762904 13 6 -0.000188049 -0.001261778 0.000976952 14 1 -0.000769558 -0.000120189 -0.001002223 15 1 -0.001235969 -0.000545454 -0.000136036 16 1 0.000845565 0.000070157 0.000917623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003453826 RMS 0.001193137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002514209 RMS 0.000801179 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.74D-03 DEPred=-1.58D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 1.55D-01 DXNew= 8.4853D-01 4.6528D-01 Trust test= 1.10D+00 RLast= 1.55D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00578 0.01425 0.01435 Eigenvalues --- 0.03067 0.03069 0.03069 0.03152 0.03911 Eigenvalues --- 0.03925 0.05418 0.05480 0.09558 0.10209 Eigenvalues --- 0.12996 0.13012 0.15699 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16021 0.21318 0.22000 Eigenvalues --- 0.22001 0.23787 0.27830 0.28520 0.31345 Eigenvalues --- 0.31347 0.31349 0.31531 0.33676 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.34144 0.36854 Eigenvalues --- 0.60471 0.60481 RFO step: Lambda=-1.76149477D-04 EMin= 2.36818972D-03 Quartic linear search produced a step of 0.01792. Iteration 1 RMS(Cart)= 0.03107333 RMS(Int)= 0.00022406 Iteration 2 RMS(Cart)= 0.00044569 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96465 0.00227 -0.00034 0.00722 0.00688 2.97153 R2 2.04284 0.00152 -0.00007 0.00448 0.00441 2.04725 R3 2.04737 0.00153 -0.00006 0.00455 0.00449 2.05186 R4 2.86023 -0.00124 -0.00022 -0.00470 -0.00492 2.85531 R5 2.04769 0.00146 -0.00007 0.00431 0.00425 2.05194 R6 2.04339 0.00133 -0.00007 0.00390 0.00382 2.04721 R7 2.85974 -0.00111 -0.00023 -0.00429 -0.00452 2.85522 R8 2.48413 0.00248 0.00007 0.00410 0.00417 2.48830 R9 2.02847 0.00128 0.00005 0.00366 0.00371 2.03218 R10 2.02555 0.00125 -0.00007 0.00344 0.00337 2.02892 R11 2.02798 0.00124 -0.00003 0.00346 0.00343 2.03141 R12 2.48410 0.00251 0.00007 0.00416 0.00422 2.48832 R13 2.02847 0.00126 0.00005 0.00362 0.00366 2.03214 R14 2.02554 0.00125 -0.00007 0.00345 0.00338 2.02892 R15 2.02797 0.00124 -0.00003 0.00346 0.00343 2.03141 A1 1.91202 0.00014 -0.00012 0.00009 -0.00002 1.91200 A2 1.88983 0.00041 -0.00025 0.00232 0.00208 1.89192 A3 1.99758 -0.00087 -0.00086 -0.00466 -0.00552 1.99206 A4 1.86908 -0.00017 0.00022 -0.00057 -0.00036 1.86872 A5 1.90232 0.00038 0.00057 0.00230 0.00286 1.90518 A6 1.88867 0.00015 0.00053 0.00073 0.00124 1.88991 A7 1.88956 0.00045 -0.00028 0.00252 0.00224 1.89181 A8 1.91244 0.00012 -0.00011 -0.00042 -0.00052 1.91192 A9 1.99870 -0.00101 -0.00088 -0.00555 -0.00643 1.99227 A10 1.86786 -0.00014 0.00032 0.00067 0.00098 1.86884 A11 1.88840 0.00018 0.00048 0.00091 0.00137 1.88977 A12 1.90236 0.00043 0.00058 0.00225 0.00281 1.90517 A13 2.16931 0.00064 0.00007 0.00313 0.00318 2.17249 A14 2.01850 -0.00024 0.00012 -0.00069 -0.00059 2.01792 A15 2.09527 -0.00040 -0.00020 -0.00228 -0.00250 2.09277 A16 2.12860 -0.00035 -0.00010 -0.00230 -0.00242 2.12618 A17 2.12764 0.00003 -0.00001 0.00011 0.00008 2.12772 A18 2.02691 0.00032 0.00012 0.00226 0.00237 2.02928 A19 2.16911 0.00068 0.00007 0.00330 0.00335 2.17246 A20 2.01867 -0.00026 0.00013 -0.00078 -0.00067 2.01800 A21 2.09530 -0.00042 -0.00020 -0.00236 -0.00258 2.09272 A22 2.12852 -0.00034 -0.00011 -0.00223 -0.00235 2.12617 A23 2.12768 0.00002 -0.00001 0.00008 0.00005 2.12773 A24 2.02696 0.00031 0.00012 0.00221 0.00232 2.02928 D1 -0.01530 0.00000 -0.00023 0.00741 0.00718 -0.00812 D2 2.01612 0.00015 -0.00006 0.00939 0.00932 2.02544 D3 -2.12357 0.00009 -0.00003 0.00804 0.00802 -2.11555 D4 -2.04809 -0.00010 -0.00029 0.00673 0.00644 -2.04165 D5 -0.01668 0.00005 -0.00012 0.00871 0.00859 -0.00809 D6 2.12682 -0.00001 -0.00009 0.00737 0.00728 2.13411 D7 2.12702 -0.00002 -0.00020 0.00716 0.00697 2.13400 D8 -2.12475 0.00014 -0.00003 0.00915 0.00912 -2.11563 D9 0.01875 0.00008 0.00001 0.00780 0.00781 0.02656 D10 -2.12207 0.00021 -0.00053 0.03153 0.03100 -2.09107 D11 1.03465 0.00003 -0.00043 0.01914 0.01870 1.05335 D12 0.02549 0.00007 -0.00085 0.03012 0.02926 0.05476 D13 -3.10097 -0.00011 -0.00075 0.01773 0.01696 -3.08401 D14 2.05240 0.00015 -0.00004 0.03108 0.03105 2.08345 D15 -1.07407 -0.00003 0.00006 0.01869 0.01876 -1.05531 D16 -2.12678 0.00025 -0.00052 0.03655 0.03604 -2.09074 D17 1.03028 0.00007 -0.00041 0.02437 0.02396 1.05424 D18 2.04750 0.00019 0.00007 0.03630 0.03638 2.08388 D19 -1.07863 0.00001 0.00018 0.02412 0.02431 -1.05432 D20 0.02216 0.00003 -0.00083 0.03381 0.03296 0.05512 D21 -3.10397 -0.00016 -0.00072 0.02163 0.02089 -3.08308 D22 -3.11265 -0.00045 0.00039 -0.01754 -0.01715 -3.12980 D23 0.02088 -0.00015 0.00023 -0.00787 -0.00764 0.01324 D24 0.01319 -0.00026 0.00029 -0.00462 -0.00434 0.00885 D25 -3.13646 0.00005 0.00013 0.00504 0.00517 -3.13129 D26 -3.11215 -0.00045 0.00040 -0.01734 -0.01693 -3.12908 D27 0.02137 -0.00014 0.00024 -0.00760 -0.00735 0.01402 D28 0.01334 -0.00026 0.00029 -0.00463 -0.00435 0.00899 D29 -3.13633 0.00005 0.00013 0.00511 0.00523 -3.13110 Item Value Threshold Converged? Maximum Force 0.002514 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.100407 0.001800 NO RMS Displacement 0.031318 0.001200 NO Predicted change in Energy=-8.752978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046505 -1.709024 -0.017279 2 6 0 1.625202 -3.170638 0.020670 3 1 0 1.423999 -1.192251 -0.891414 4 1 0 1.412708 -1.172738 0.852922 5 1 0 2.260360 -3.310331 -0.848876 6 1 0 2.252999 -3.289271 0.895553 7 6 0 -0.462967 -1.641898 -0.014886 8 6 0 -1.186251 -1.095384 -0.969879 9 1 0 -0.946402 -2.077447 0.841289 10 1 0 -2.258191 -1.061763 -0.919338 11 1 0 -0.737248 -0.659321 -1.843849 12 6 0 0.571110 -4.253106 0.016281 13 6 0 0.416720 -5.146940 0.970791 14 1 0 -0.077775 -4.266848 -0.841134 15 1 0 -0.340975 -5.905828 0.918534 16 1 0 1.040705 -5.157109 1.846068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572465 0.000000 3 H 1.083360 2.187783 0.000000 4 H 1.085798 2.174719 1.744481 0.000000 5 H 2.174668 1.085840 2.277624 2.860758 0.000000 6 H 2.187709 1.083339 2.877149 2.277635 1.744572 7 C 1.510965 2.588197 2.128644 2.119282 3.300866 8 C 2.503837 3.632098 2.613225 3.175401 4.098751 9 H 2.201035 2.912324 3.066698 2.526665 3.828836 10 H 3.486211 4.517932 3.684607 4.077833 5.047606 11 H 2.760436 3.919734 2.421185 3.486901 4.123528 12 C 2.588335 1.510916 3.304567 3.301049 2.119171 13 C 3.632104 2.503784 4.485754 4.098801 3.175426 14 H 2.912937 2.201026 3.422134 3.829476 2.526234 15 H 4.518186 3.486155 5.348725 5.047955 4.077657 16 H 3.919360 2.760395 4.833303 4.123098 3.487243 6 7 8 9 10 6 H 0.000000 7 C 3.304423 0.000000 8 C 4.485691 1.316750 0.000000 9 H 3.421642 1.075383 2.074200 0.000000 10 H 5.348501 2.092228 1.073657 2.419135 0.000000 11 H 4.833481 2.094229 1.074978 3.043813 1.824814 12 C 2.128580 2.808682 3.745936 2.777944 4.366348 13 C 2.613144 3.745762 4.769783 3.361050 5.236068 14 H 3.066635 2.778745 3.362065 2.894570 3.877229 15 H 3.684509 4.366607 5.236504 3.876726 5.524352 16 H 2.421147 4.252162 5.420932 3.800327 5.941552 11 12 13 14 15 11 H 0.000000 12 C 4.252902 0.000000 13 C 5.421492 1.316764 0.000000 14 H 3.801920 1.075361 2.074165 0.000000 15 H 5.942528 2.092236 1.073659 2.419082 0.000000 16 H 6.083313 2.094245 1.074974 3.043783 1.824813 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 -0.749847 1.060555 0.236544 2 6 0 0.749766 1.060511 -0.236537 3 1 0 -1.356096 1.601176 -0.480296 4 1 0 -0.812411 1.599095 1.177298 5 1 0 0.812233 1.599008 -1.177371 6 1 0 1.355956 1.601152 0.480306 7 6 0 -1.333610 -0.318174 0.439877 8 6 0 -2.375411 -0.790119 -0.212616 9 1 0 -0.841513 -0.927402 1.176851 10 1 0 -2.761793 -1.774350 -0.026236 11 1 0 -2.885708 -0.212728 -0.962145 12 6 0 1.333702 -0.318075 -0.439978 13 6 0 2.375366 -0.790027 0.212757 14 1 0 0.842285 -0.927047 -1.177584 15 1 0 2.762313 -1.773937 0.025840 16 1 0 2.884934 -0.212996 0.963054 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4924974 2.0609444 1.7239221 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 218.3903127527 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) = -231.685040505 A.U. after 10 cycles Convg = 0.9522D-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 -0.000624698 0.001309464 0.000101693 2 6 0.000469611 -0.001333737 -0.000133719 3 1 -0.000055528 -0.000152883 0.000087125 4 1 0.000233389 -0.000208343 -0.000227387 5 1 0.000025017 0.000309002 0.000263074 6 1 -0.000129053 0.000066556 -0.000083583 7 6 -0.000200979 -0.000030937 -0.000436726 8 6 0.000052584 -0.000368886 0.000095430 9 1 0.000034614 0.000273479 -0.000140619 10 1 0.000157494 0.000059490 0.000112077 11 1 0.000001076 0.000086145 0.000253426 12 6 -0.000158060 -0.000166463 0.000448204 13 6 -0.000226665 0.000321086 -0.000102113 14 1 0.000201297 -0.000167581 0.000126462 15 1 0.000144256 0.000077154 -0.000102018 16 1 0.000075644 -0.000073548 -0.000261328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333737 RMS 0.000345132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001051026 RMS 0.000208172 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.81D-05 DEPred=-8.75D-05 R= 8.92D-01 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1267D-01 Trust test= 8.92D-01 RLast= 1.04D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00249 0.00560 0.01424 0.01514 Eigenvalues --- 0.03027 0.03069 0.03069 0.03280 0.03943 Eigenvalues --- 0.03959 0.05430 0.05516 0.09503 0.09796 Eigenvalues --- 0.12963 0.13097 0.15165 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16035 0.20404 0.21992 Eigenvalues --- 0.22000 0.23500 0.27537 0.28519 0.31325 Eigenvalues --- 0.31347 0.31348 0.31842 0.33600 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.34728 0.36921 Eigenvalues --- 0.60481 0.63386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.24658319D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90132 0.09868 Iteration 1 RMS(Cart)= 0.00599099 RMS(Int)= 0.00001381 Iteration 2 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97153 0.00105 -0.00068 0.00456 0.00388 2.97541 R2 2.04725 -0.00016 -0.00044 0.00033 -0.00011 2.04715 R3 2.05186 -0.00021 -0.00044 0.00023 -0.00022 2.05165 R4 2.85531 -0.00004 0.00049 -0.00135 -0.00086 2.85445 R5 2.05194 -0.00024 -0.00042 0.00009 -0.00033 2.05161 R6 2.04721 -0.00015 -0.00038 0.00024 -0.00014 2.04707 R7 2.85522 -0.00002 0.00045 -0.00119 -0.00074 2.85448 R8 2.48830 -0.00054 -0.00041 0.00006 -0.00036 2.48794 R9 2.03218 -0.00024 -0.00037 0.00010 -0.00027 2.03191 R10 2.02892 -0.00015 -0.00033 0.00021 -0.00012 2.02880 R11 2.03141 -0.00017 -0.00034 0.00019 -0.00015 2.03127 R12 2.48832 -0.00056 -0.00042 0.00005 -0.00037 2.48795 R13 2.03214 -0.00022 -0.00036 0.00014 -0.00022 2.03191 R14 2.02892 -0.00015 -0.00033 0.00021 -0.00012 2.02880 R15 2.03141 -0.00017 -0.00034 0.00020 -0.00014 2.03127 A1 1.91200 -0.00011 0.00000 -0.00104 -0.00104 1.91096 A2 1.89192 -0.00030 -0.00021 -0.00164 -0.00184 1.89007 A3 1.99206 0.00032 0.00055 -0.00009 0.00045 1.99251 A4 1.86872 0.00005 0.00004 -0.00015 -0.00012 1.86860 A5 1.90518 -0.00009 -0.00028 0.00076 0.00048 1.90566 A6 1.88991 0.00012 -0.00012 0.00218 0.00205 1.89196 A7 1.89181 -0.00028 -0.00022 -0.00151 -0.00173 1.89008 A8 1.91192 -0.00010 0.00005 -0.00108 -0.00102 1.91089 A9 1.99227 0.00028 0.00063 -0.00041 0.00022 1.99250 A10 1.86884 0.00003 -0.00010 0.00002 -0.00008 1.86876 A11 1.88977 0.00013 -0.00014 0.00227 0.00214 1.89191 A12 1.90517 -0.00008 -0.00028 0.00075 0.00047 1.90565 A13 2.17249 0.00012 -0.00031 0.00123 0.00091 2.17341 A14 2.01792 0.00003 0.00006 0.00019 0.00024 2.01816 A15 2.09277 -0.00015 0.00025 -0.00143 -0.00118 2.09159 A16 2.12618 -0.00006 0.00024 -0.00088 -0.00065 2.12553 A17 2.12772 -0.00004 -0.00001 -0.00023 -0.00025 2.12748 A18 2.02928 0.00010 -0.00023 0.00112 0.00089 2.03016 A19 2.17246 0.00013 -0.00033 0.00128 0.00095 2.17341 A20 2.01800 0.00002 0.00007 0.00012 0.00019 2.01819 A21 2.09272 -0.00015 0.00025 -0.00142 -0.00117 2.09156 A22 2.12617 -0.00005 0.00023 -0.00086 -0.00063 2.12554 A23 2.12773 -0.00004 -0.00001 -0.00025 -0.00026 2.12747 A24 2.02928 0.00010 -0.00023 0.00112 0.00088 2.03016 D1 -0.00812 0.00009 -0.00071 0.00885 0.00814 0.00002 D2 2.02544 -0.00008 -0.00092 0.00743 0.00651 2.03194 D3 -2.11555 -0.00006 -0.00079 0.00730 0.00651 -2.10905 D4 -2.04165 0.00026 -0.00064 0.01052 0.00988 -2.03176 D5 -0.00809 0.00009 -0.00085 0.00910 0.00825 0.00016 D6 2.13411 0.00011 -0.00072 0.00897 0.00825 2.14236 D7 2.13400 0.00011 -0.00069 0.00898 0.00829 2.14229 D8 -2.11563 -0.00006 -0.00090 0.00756 0.00666 -2.10897 D9 0.02656 -0.00004 -0.00077 0.00743 0.00666 0.03322 D10 -2.09107 -0.00010 -0.00306 -0.00423 -0.00729 -2.09836 D11 1.05335 0.00001 -0.00185 0.00021 -0.00163 1.05172 D12 0.05476 -0.00009 -0.00289 -0.00507 -0.00796 0.04679 D13 -3.08401 0.00002 -0.00167 -0.00063 -0.00230 -3.08631 D14 2.08345 -0.00002 -0.00306 -0.00365 -0.00671 2.07674 D15 -1.05531 0.00010 -0.00185 0.00080 -0.00105 -1.05637 D16 -2.09074 -0.00010 -0.00356 -0.00404 -0.00760 -2.09834 D17 1.05424 0.00000 -0.00236 -0.00038 -0.00275 1.05149 D18 2.08388 -0.00002 -0.00359 -0.00349 -0.00708 2.07680 D19 -1.05432 0.00008 -0.00240 0.00017 -0.00223 -1.05655 D20 0.05512 -0.00009 -0.00325 -0.00516 -0.00842 0.04671 D21 -3.08308 0.00001 -0.00206 -0.00150 -0.00356 -3.08664 D22 -3.12980 0.00016 0.00169 0.00303 0.00473 -3.12507 D23 0.01324 -0.00011 0.00075 -0.00284 -0.00208 0.01116 D24 0.00885 0.00004 0.00043 -0.00159 -0.00116 0.00770 D25 -3.13129 -0.00023 -0.00051 -0.00746 -0.00797 -3.13925 D26 -3.12908 0.00013 0.00167 0.00216 0.00383 -3.12525 D27 0.01402 -0.00013 0.00073 -0.00373 -0.00301 0.01101 D28 0.00899 0.00003 0.00043 -0.00165 -0.00121 0.00777 D29 -3.13110 -0.00024 -0.00052 -0.00754 -0.00805 -3.13915 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.015226 0.001800 NO RMS Displacement 0.005994 0.001200 NO Predicted change in Energy=-1.014614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045389 -1.708474 -0.021152 2 6 0 1.624912 -3.171747 0.024631 3 1 0 1.422471 -1.197684 -0.898904 4 1 0 1.414936 -1.168331 0.845099 5 1 0 2.265244 -3.311904 -0.840818 6 1 0 2.248144 -3.286257 0.903228 7 6 0 -0.463592 -1.640684 -0.017294 8 6 0 -1.188390 -1.092794 -0.970090 9 1 0 -0.946399 -2.072309 0.841042 10 1 0 -2.259930 -1.055749 -0.915040 11 1 0 -0.740565 -0.653842 -1.843121 12 6 0 0.571566 -4.254387 0.018676 13 6 0 0.417112 -5.150506 0.970761 14 1 0 -0.074787 -4.269805 -0.840471 15 1 0 -0.338498 -5.911077 0.914292 16 1 0 1.042887 -5.164348 1.844616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574519 0.000000 3 H 1.083303 2.188795 0.000000 4 H 1.085684 2.175071 1.744266 0.000000 5 H 2.175060 1.085666 2.276745 2.856615 0.000000 6 H 2.188720 1.083265 2.879506 2.276670 1.744318 7 C 1.510509 2.589935 2.128549 2.120308 3.304197 8 C 2.503860 3.636782 2.613936 3.174574 4.107158 9 H 2.200676 2.913234 3.066582 2.528456 3.831436 10 H 3.485717 4.522436 3.685171 4.076199 5.056970 11 H 2.760698 3.927318 2.421989 3.483878 4.135794 12 C 2.589936 1.510524 3.302942 3.304238 2.120271 13 C 3.636785 2.503883 4.486780 4.107208 3.174566 14 H 2.913159 2.200707 3.418058 3.831392 2.528501 15 H 4.522396 3.485743 5.348342 5.056971 4.076221 16 H 3.927360 2.760716 4.837913 4.135892 3.483857 6 7 8 9 10 6 H 0.000000 7 C 3.302845 0.000000 8 C 4.486688 1.316562 0.000000 9 H 3.417988 1.075241 2.073213 0.000000 10 H 5.348270 2.091632 1.073593 2.417144 0.000000 11 H 4.837812 2.093852 1.074899 3.042885 1.825195 12 C 2.128526 2.811457 3.751103 2.782439 4.372697 13 C 2.613936 3.751099 4.775936 3.369166 5.243074 14 H 3.066572 2.782278 3.369022 2.901066 3.887231 15 H 3.685175 4.372614 5.243001 3.887292 5.532862 16 H 2.421999 4.260563 5.429430 3.811183 5.950200 11 12 13 14 15 11 H 0.000000 12 C 4.260505 0.000000 13 C 5.429377 1.316568 0.000000 14 H 3.811004 1.075242 2.073201 0.000000 15 H 5.950084 2.091641 1.073594 2.417128 0.000000 16 H 6.093009 2.093855 1.074899 3.042876 1.825194 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 -0.751968 1.060166 0.233075 2 6 0 0.751966 1.060188 -0.233074 3 1 0 -1.354189 1.598174 -0.489020 4 1 0 -0.818091 1.603296 1.170810 5 1 0 0.818065 1.603263 -1.170822 6 1 0 1.354108 1.598128 0.489081 7 6 0 -1.335745 -0.317824 0.437981 8 6 0 -2.378541 -0.790667 -0.211888 9 1 0 -0.846265 -0.924993 1.178184 10 1 0 -2.766393 -1.773234 -0.020224 11 1 0 -2.891402 -0.213335 -0.959598 12 6 0 1.335762 -0.317807 -0.437999 13 6 0 2.378557 -0.790663 0.211875 14 1 0 0.846172 -0.925072 -1.178050 15 1 0 2.766320 -1.773286 0.020313 16 1 0 2.891486 -0.213294 0.959509 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5021585 2.0558673 1.7197706 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 218.3107477088 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) = -231.685052059 A.U. after 9 cycles Convg = 0.2883D-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 -0.000034005 0.000352059 -0.000097184 2 6 0.000182080 -0.000281626 0.000079633 3 1 -0.000094300 -0.000125402 0.000025836 4 1 0.000032078 -0.000087486 -0.000150475 5 1 -0.000018603 0.000087162 0.000149878 6 1 -0.000129827 0.000016922 -0.000015242 7 6 -0.000195907 0.000208677 0.000131146 8 6 0.000121509 0.000087224 0.000155832 9 1 0.000042278 -0.000071522 -0.000123714 10 1 0.000114582 -0.000033878 -0.000042119 11 1 -0.000066438 -0.000135712 0.000034657 12 6 -0.000018138 -0.000275073 -0.000111928 13 6 0.000153428 0.000024939 -0.000160010 14 1 -0.000010570 0.000079125 0.000118292 15 1 0.000062994 0.000101406 0.000039621 16 1 -0.000141161 0.000053183 -0.000034222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352059 RMS 0.000126179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000242835 RMS 0.000081633 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= -1.16D-05 DEPred=-1.01D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 3.38D-02 DXNew= 8.4853D-01 1.0132D-01 Trust test= 1.14D+00 RLast= 3.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.00238 0.00324 0.01423 0.01658 Eigenvalues --- 0.03068 0.03069 0.03137 0.03885 0.03943 Eigenvalues --- 0.04516 0.05436 0.05587 0.09500 0.09570 Eigenvalues --- 0.12965 0.13291 0.15762 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16075 0.21302 0.21995 Eigenvalues --- 0.22000 0.23360 0.27784 0.28520 0.31327 Eigenvalues --- 0.31348 0.31351 0.32160 0.33360 0.33875 Eigenvalues --- 0.33875 0.33875 0.33876 0.35580 0.35960 Eigenvalues --- 0.60481 0.62344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.57890553D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17512 -0.16224 -0.01288 Iteration 1 RMS(Cart)= 0.01192807 RMS(Int)= 0.00005067 Iteration 2 RMS(Cart)= 0.00011188 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97541 0.00021 0.00077 0.00358 0.00435 2.97976 R2 2.04715 -0.00011 0.00004 -0.00021 -0.00018 2.04697 R3 2.05165 -0.00015 0.00002 -0.00042 -0.00040 2.05124 R4 2.85445 -0.00001 -0.00021 -0.00109 -0.00130 2.85315 R5 2.05161 -0.00014 0.00000 -0.00047 -0.00047 2.05114 R6 2.04707 -0.00009 0.00002 -0.00019 -0.00017 2.04691 R7 2.85448 -0.00002 -0.00019 -0.00101 -0.00120 2.85327 R8 2.48794 -0.00024 -0.00001 -0.00034 -0.00034 2.48760 R9 2.03191 -0.00009 0.00000 -0.00019 -0.00018 2.03173 R10 2.02880 -0.00012 0.00002 -0.00028 -0.00026 2.02854 R11 2.03127 -0.00011 0.00002 -0.00025 -0.00023 2.03104 R12 2.48795 -0.00024 -0.00001 -0.00036 -0.00037 2.48759 R13 2.03191 -0.00009 0.00001 -0.00016 -0.00016 2.03176 R14 2.02880 -0.00012 0.00002 -0.00028 -0.00026 2.02854 R15 2.03127 -0.00011 0.00002 -0.00024 -0.00022 2.03104 A1 1.91096 -0.00006 -0.00018 -0.00102 -0.00121 1.90975 A2 1.89007 -0.00006 -0.00030 -0.00184 -0.00214 1.88794 A3 1.99251 0.00011 0.00001 -0.00002 -0.00002 1.99250 A4 1.86860 0.00004 -0.00003 0.00037 0.00034 1.86894 A5 1.90566 0.00000 0.00012 0.00119 0.00131 1.90697 A6 1.89196 -0.00003 0.00038 0.00136 0.00173 1.89369 A7 1.89008 -0.00006 -0.00027 -0.00176 -0.00204 1.88804 A8 1.91089 -0.00005 -0.00019 -0.00097 -0.00116 1.90974 A9 1.99250 0.00010 -0.00004 -0.00025 -0.00030 1.99220 A10 1.86876 0.00003 0.00000 0.00036 0.00035 1.86911 A11 1.89191 -0.00002 0.00039 0.00149 0.00188 1.89379 A12 1.90565 0.00000 0.00012 0.00118 0.00130 1.90695 A13 2.17341 -0.00008 0.00020 0.00045 0.00065 2.17405 A14 2.01816 0.00003 0.00004 0.00031 0.00034 2.01850 A15 2.09159 0.00005 -0.00024 -0.00074 -0.00098 2.09061 A16 2.12553 0.00001 -0.00014 -0.00053 -0.00068 2.12485 A17 2.12748 0.00001 -0.00004 -0.00007 -0.00012 2.12736 A18 2.03016 -0.00002 0.00019 0.00061 0.00080 2.03096 A19 2.17341 -0.00008 0.00021 0.00047 0.00068 2.17409 A20 2.01819 0.00003 0.00002 0.00024 0.00027 2.01845 A21 2.09156 0.00005 -0.00024 -0.00070 -0.00093 2.09062 A22 2.12554 0.00001 -0.00014 -0.00053 -0.00067 2.12487 A23 2.12747 0.00001 -0.00005 -0.00008 -0.00012 2.12735 A24 2.03016 -0.00002 0.00018 0.00061 0.00080 2.03096 D1 0.00002 0.00006 0.00152 0.01899 0.02051 0.02053 D2 2.03194 0.00003 0.00126 0.01790 0.01916 2.05111 D3 -2.10905 0.00006 0.00124 0.01853 0.01977 -2.08928 D4 -2.03176 0.00008 0.00181 0.02014 0.02195 -2.00981 D5 0.00016 0.00005 0.00156 0.01905 0.02061 0.02077 D6 2.14236 0.00009 0.00154 0.01967 0.02121 2.16357 D7 2.14229 0.00009 0.00154 0.01975 0.02129 2.16358 D8 -2.10897 0.00006 0.00128 0.01866 0.01994 -2.08903 D9 0.03322 0.00010 0.00127 0.01928 0.02055 0.05377 D10 -2.09836 0.00001 -0.00088 -0.00366 -0.00454 -2.10290 D11 1.05172 -0.00004 -0.00004 -0.00585 -0.00589 1.04583 D12 0.04679 0.00001 -0.00102 -0.00411 -0.00513 0.04167 D13 -3.08631 -0.00004 -0.00018 -0.00630 -0.00648 -3.09279 D14 2.07674 0.00004 -0.00078 -0.00227 -0.00305 2.07369 D15 -1.05637 -0.00001 0.00006 -0.00446 -0.00440 -1.06077 D16 -2.09834 0.00001 -0.00087 -0.00347 -0.00434 -2.10268 D17 1.05149 -0.00004 -0.00017 -0.00556 -0.00573 1.04576 D18 2.07680 0.00004 -0.00077 -0.00213 -0.00290 2.07390 D19 -1.05655 -0.00001 -0.00008 -0.00422 -0.00429 -1.06084 D20 0.04671 0.00002 -0.00105 -0.00402 -0.00507 0.04164 D21 -3.08664 -0.00003 -0.00036 -0.00610 -0.00646 -3.09310 D22 -3.12507 -0.00007 0.00061 -0.00215 -0.00155 -3.12662 D23 0.01116 0.00006 -0.00046 -0.00068 -0.00114 0.01001 D24 0.00770 -0.00001 -0.00026 0.00012 -0.00013 0.00756 D25 -3.13925 0.00012 -0.00133 0.00160 0.00027 -3.13898 D26 -3.12525 -0.00006 0.00045 -0.00225 -0.00180 -3.12705 D27 0.01101 0.00007 -0.00062 -0.00092 -0.00154 0.00947 D28 0.00777 -0.00001 -0.00027 -0.00007 -0.00034 0.00743 D29 -3.13915 0.00012 -0.00134 0.00125 -0.00009 -3.13924 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.026834 0.001800 NO RMS Displacement 0.011906 0.001200 NO Predicted change in Energy=-7.500977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047396 -1.706710 -0.027093 2 6 0 1.627791 -3.171698 0.030511 3 1 0 1.419841 -1.206311 -0.912660 4 1 0 1.424577 -1.159197 0.830936 5 1 0 2.278782 -3.311935 -0.826619 6 1 0 2.240447 -3.281759 0.916970 7 6 0 -0.460824 -1.638543 -0.013678 8 6 0 -1.192398 -1.096643 -0.964467 9 1 0 -0.938377 -2.065761 0.849665 10 1 0 -2.263437 -1.060905 -0.901959 11 1 0 -0.750778 -0.662213 -1.842755 12 6 0 0.575185 -4.254077 0.015040 13 6 0 0.411514 -5.150330 0.965188 14 1 0 -0.064211 -4.269116 -0.849201 15 1 0 -0.344796 -5.909428 0.901370 16 1 0 1.029788 -5.165272 1.844205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576821 0.000000 3 H 1.083210 2.189877 0.000000 4 H 1.085472 2.175347 1.744239 0.000000 5 H 2.175384 1.085416 2.275705 2.848058 0.000000 6 H 2.189841 1.083176 2.885901 2.275591 1.744271 7 C 1.509820 2.591299 2.128824 2.120821 3.311578 8 C 2.503503 3.639958 2.615053 3.174262 4.120146 9 H 2.200209 2.911928 3.066861 2.530960 3.835751 10 H 3.484835 4.524003 3.686163 4.076032 5.069967 11 H 2.760622 3.932459 2.423367 3.482497 4.151119 12 C 2.591107 1.509888 3.295898 3.311410 2.120910 13 C 3.639709 2.503584 4.483115 4.119886 3.174422 14 H 2.911607 2.200248 3.403999 3.835485 2.531071 15 H 4.523613 3.484918 5.340782 5.069550 4.076282 16 H 3.932393 2.760693 4.840022 4.151049 3.482548 6 7 8 9 10 6 H 0.000000 7 C 3.295926 0.000000 8 C 4.483186 1.316379 0.000000 9 H 3.404130 1.075144 2.072388 0.000000 10 H 5.340943 2.090962 1.073457 2.415307 0.000000 11 H 4.839993 2.093517 1.074778 3.042082 1.825429 12 C 2.128844 2.813389 3.748756 2.788583 4.369784 13 C 2.615124 3.748573 4.767439 3.368993 5.231157 14 H 3.066868 2.788425 3.369076 2.916348 3.889987 15 H 3.686240 4.369352 5.230934 3.889573 5.517368 16 H 2.423444 4.255758 5.420377 3.803912 5.935703 11 12 13 14 15 11 H 0.000000 12 C 4.255710 0.000000 13 C 5.420209 1.316374 0.000000 14 H 3.803718 1.075159 2.072405 0.000000 15 H 5.935344 2.090965 1.073456 2.415337 0.000000 16 H 6.086183 2.093510 1.074781 3.042099 1.825427 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 -0.755083 1.062496 0.226588 2 6 0 0.755239 1.062683 -0.226505 3 1 0 -1.351077 1.592442 -0.506414 4 1 0 -0.829209 1.615361 1.157767 5 1 0 0.829371 1.615716 -1.157518 6 1 0 1.351141 1.592353 0.506721 7 6 0 -1.336239 -0.314634 0.439490 8 6 0 -2.374421 -0.795890 -0.211221 9 1 0 -0.848441 -0.915370 1.185884 10 1 0 -2.758900 -1.778468 -0.013666 11 1 0 -2.885901 -0.225916 -0.965320 12 6 0 1.336282 -0.314540 -0.439595 13 6 0 2.374268 -0.796108 0.211187 14 1 0 0.848339 -0.915123 -1.186039 15 1 0 2.758400 -1.778844 0.013755 16 1 0 2.886002 -0.226194 0.965164 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4755753 2.0597820 1.7204719 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 218.3038620613 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) = -231.685068365 A.U. after 9 cycles Convg = 0.9192D-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 0.000641858 -0.000626429 -0.000164840 2 6 -0.000071287 0.000868068 0.000180186 3 1 -0.000221149 -0.000050359 -0.000054085 4 1 -0.000004194 0.000100963 -0.000090299 5 1 0.000087454 -0.000077570 0.000066499 6 1 -0.000174416 -0.000119224 0.000062899 7 6 -0.000293846 0.000001241 0.000390685 8 6 0.000137306 0.000129385 0.000056524 9 1 0.000071893 -0.000116475 -0.000000235 10 1 0.000021688 0.000049041 -0.000101488 11 1 -0.000088740 -0.000096347 -0.000065524 12 6 -0.000197731 -0.000179482 -0.000403577 13 6 0.000203603 -0.000009782 -0.000055396 14 1 -0.000024583 0.000135177 0.000011597 15 1 0.000054643 -0.000026951 0.000095781 16 1 -0.000142499 0.000018744 0.000071272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868068 RMS 0.000224983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000662193 RMS 0.000122297 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= -1.63D-05 DEPred=-7.50D-06 R= 2.17D+00 SS= 1.41D+00 RLast= 6.45D-02 DXNew= 8.4853D-01 1.9364D-01 Trust test= 2.17D+00 RLast= 6.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.16593 0.00041 0.00237 0.00303 0.01422 Eigenvalues --- 0.01978 0.03069 0.03071 0.03211 0.03941 Eigenvalues --- 0.03983 0.05208 0.05443 0.05583 0.09495 Eigenvalues --- 0.12960 0.13048 0.14130 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16034 0.19004 0.21943 Eigenvalues --- 0.22000 0.22600 0.24691 0.28519 0.28781 Eigenvalues --- 0.31346 0.31349 0.31387 0.32000 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.34004 0.34859 Eigenvalues --- 0.57964 0.60481 Use linear search instead of GDIIS. RFO step: Lambda=-1.65928755D-01 EMin=-1.65925358D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 4.51D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.62D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09456025 RMS(Int)= 0.01767874 Iteration 2 RMS(Cart)= 0.03403795 RMS(Int)= 0.00223945 Iteration 3 RMS(Cart)= 0.00004866 RMS(Int)= 0.00223901 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00223901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97976 -0.00066 0.00000 -0.33938 -0.33938 2.64038 R2 2.04697 -0.00006 0.00000 0.03740 0.03740 2.08437 R3 2.05124 -0.00002 0.00000 0.07083 0.07083 2.12208 R4 2.85315 0.00015 0.00000 0.08762 0.08762 2.94077 R5 2.05114 0.00001 0.00000 0.07664 0.07664 2.12778 R6 2.04691 -0.00004 0.00000 0.03355 0.03355 2.08046 R7 2.85327 0.00012 0.00000 0.07970 0.07970 2.93297 R8 2.48760 0.00007 0.00000 0.08029 0.08029 2.56789 R9 2.03173 0.00001 0.00000 0.04053 0.04053 2.07226 R10 2.02854 -0.00003 0.00000 0.04971 0.04971 2.07825 R11 2.03104 -0.00002 0.00000 0.04493 0.04493 2.07596 R12 2.48759 0.00008 0.00000 0.08356 0.08356 2.57115 R13 2.03176 0.00000 0.00000 0.03738 0.03738 2.06914 R14 2.02854 -0.00003 0.00000 0.05028 0.05028 2.07882 R15 2.03104 -0.00002 0.00000 0.04392 0.04392 2.07496 A1 1.90975 0.00007 0.00000 0.09063 0.08676 1.99651 A2 1.88794 0.00012 0.00000 0.11464 0.11033 1.99826 A3 1.99250 -0.00009 0.00000 -0.07171 -0.06905 1.92345 A4 1.86894 -0.00001 0.00000 -0.02917 -0.03808 1.83086 A5 1.90697 0.00001 0.00000 -0.03485 -0.03283 1.87414 A6 1.89369 -0.00010 0.00000 -0.06781 -0.06507 1.82863 A7 1.88804 0.00010 0.00000 0.10653 0.10316 1.99120 A8 1.90974 0.00006 0.00000 0.08122 0.07829 1.98803 A9 1.99220 -0.00005 0.00000 -0.04576 -0.04370 1.94850 A10 1.86911 -0.00001 0.00000 -0.02330 -0.03170 1.83740 A11 1.89379 -0.00011 0.00000 -0.08012 -0.07849 1.81530 A12 1.90695 0.00000 0.00000 -0.03790 -0.03686 1.87009 A13 2.17405 -0.00020 0.00000 -0.04806 -0.04881 2.12524 A14 2.01850 0.00001 0.00000 -0.02535 -0.02600 1.99250 A15 2.09061 0.00019 0.00000 0.07297 0.07209 2.16269 A16 2.12485 0.00010 0.00000 0.04833 0.04695 2.17180 A17 2.12736 0.00003 0.00000 0.00939 0.00800 2.13536 A18 2.03096 -0.00013 0.00000 -0.05813 -0.05952 1.97144 A19 2.17409 -0.00021 0.00000 -0.04935 -0.04997 2.12412 A20 2.01845 0.00001 0.00000 -0.02033 -0.02088 1.99758 A21 2.09062 0.00020 0.00000 0.06930 0.06859 2.15921 A22 2.12487 0.00009 0.00000 0.04830 0.04718 2.17205 A23 2.12735 0.00004 0.00000 0.00938 0.00825 2.13560 A24 2.03096 -0.00013 0.00000 -0.05807 -0.05921 1.97175 D1 0.02053 0.00010 0.00000 0.04025 0.04051 0.06104 D2 2.05111 0.00018 0.00000 0.11568 0.12037 2.17148 D3 -2.08928 0.00019 0.00000 0.09558 0.09854 -1.99073 D4 -2.00981 0.00000 0.00000 -0.03775 -0.04310 -2.05291 D5 0.02077 0.00009 0.00000 0.03769 0.03676 0.05754 D6 2.16357 0.00010 0.00000 0.01759 0.01493 2.17850 D7 2.16358 0.00010 0.00000 0.01292 0.01088 2.17446 D8 -2.08903 0.00018 0.00000 0.08835 0.09074 -1.99829 D9 0.05377 0.00020 0.00000 0.06825 0.06891 0.12268 D10 -2.10290 0.00001 0.00000 -0.02528 -0.02394 -2.12684 D11 1.04583 -0.00002 0.00000 0.04607 0.04560 1.09143 D12 0.04167 0.00004 0.00000 0.01576 0.01649 0.05816 D13 -3.09279 0.00002 0.00000 0.08711 0.08603 -3.00676 D14 2.07369 -0.00001 0.00000 -0.07583 -0.07519 1.99850 D15 -1.06077 -0.00004 0.00000 -0.00449 -0.00565 -1.06642 D16 -2.10268 0.00000 0.00000 -0.02440 -0.02323 -2.12591 D17 1.04576 -0.00002 0.00000 0.04017 0.03985 1.08562 D18 2.07390 -0.00002 0.00000 -0.07274 -0.07162 2.00228 D19 -1.06084 -0.00004 0.00000 -0.00817 -0.00853 -1.06937 D20 0.04164 0.00005 0.00000 0.02040 0.02034 0.06198 D21 -3.09310 0.00003 0.00000 0.08497 0.08342 -3.00968 D22 -3.12662 -0.00002 0.00000 0.09803 0.09917 -3.02745 D23 0.01001 0.00009 0.00000 -0.00722 -0.00595 0.00406 D24 0.00756 0.00001 0.00000 0.02353 0.02227 0.02983 D25 -3.13898 0.00012 0.00000 -0.08171 -0.08286 3.06134 D26 -3.12705 -0.00001 0.00000 0.09594 0.09690 -3.03015 D27 0.00947 0.00011 0.00000 0.00088 0.00192 0.01139 D28 0.00743 0.00002 0.00000 0.02852 0.02747 0.03490 D29 -3.13924 0.00013 0.00000 -0.06655 -0.06751 3.07644 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.317268 0.001800 NO RMS Displacement 0.113531 0.001200 NO Predicted change in Energy=-3.024405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136178 -1.764052 -0.024687 2 6 0 1.639198 -3.066451 0.029900 3 1 0 1.421076 -1.203317 -0.930787 4 1 0 1.449036 -1.107906 0.831246 5 1 0 2.314472 -3.334695 -0.830254 6 1 0 2.225597 -3.280580 0.936726 7 6 0 -0.418550 -1.785228 0.039237 8 6 0 -1.182478 -1.242495 -0.944824 9 1 0 -0.823915 -2.201083 0.969430 10 1 0 -2.276524 -1.140692 -0.898114 11 1 0 -0.745449 -0.766657 -1.833307 12 6 0 0.503594 -4.122067 -0.040591 13 6 0 0.320904 -5.042601 0.944524 14 1 0 -0.077652 -4.101225 -0.968285 15 1 0 -0.401152 -5.871100 0.895890 16 1 0 0.956165 -5.079748 1.839350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397230 0.000000 3 H 1.102999 2.107549 0.000000 4 H 1.122955 2.124668 1.764835 0.000000 5 H 2.122318 1.125972 2.313231 2.910008 0.000000 6 H 2.100239 1.100931 2.906867 2.309694 1.770041 7 C 1.556186 2.424036 2.159581 2.138673 3.259797 8 C 2.548498 3.498394 2.603886 3.177642 4.076652 9 H 2.240811 2.774618 3.105857 2.525953 3.791228 10 H 3.577428 4.461237 3.698274 4.107500 5.088762 11 H 2.793999 3.800939 2.387267 3.468726 4.118745 12 C 2.441444 1.552061 3.186428 3.277061 2.126688 13 C 3.514673 2.545507 4.412173 4.094794 3.168768 14 H 2.797523 2.239353 3.262738 3.811698 2.515726 15 H 4.480924 3.574776 5.333428 5.110322 4.097259 16 H 3.808002 2.791776 4.787120 4.127315 3.466553 6 7 8 9 10 6 H 0.000000 7 C 3.167503 0.000000 8 C 4.394200 1.358868 0.000000 9 H 3.235105 1.096593 2.170675 0.000000 10 H 5.311765 2.178559 1.099764 2.592725 0.000000 11 H 4.777029 2.156565 1.098553 3.149457 1.832670 12 C 2.151405 2.513471 3.457226 2.544131 4.165692 13 C 2.594732 3.460754 4.502288 3.063569 5.036550 14 H 3.099593 2.548559 3.064886 2.814638 3.688457 15 H 3.689481 4.174746 5.042091 3.695018 5.395574 16 H 2.379747 3.998014 5.200955 3.494590 5.784475 11 12 13 14 15 11 H 0.000000 12 C 4.004088 0.000000 13 C 5.209333 1.360592 0.000000 14 H 3.509068 1.094941 2.168842 0.000000 15 H 5.798482 2.180522 1.100063 2.590803 0.000000 16 H 5.914953 2.157812 1.098022 3.147873 1.832666 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 -0.672637 1.123731 0.209872 2 6 0 0.659136 1.114588 -0.212678 3 1 0 -1.373498 1.589889 -0.502936 4 1 0 -0.849316 1.659529 1.180817 5 1 0 0.833850 1.640298 -1.192942 6 1 0 1.355774 1.586122 0.497533 7 6 0 -1.166052 -0.330207 0.463493 8 6 0 -2.237621 -0.846836 -0.193283 9 1 0 -0.625241 -0.855220 1.259986 10 1 0 -2.686449 -1.827168 0.023475 11 1 0 -2.805934 -0.270171 -0.935775 12 6 0 1.169872 -0.329252 -0.464406 13 6 0 2.247734 -0.831820 0.196539 14 1 0 0.637191 -0.866946 -1.255629 15 1 0 2.708942 -1.807542 -0.016520 16 1 0 2.802078 -0.250008 0.944770 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0270193 2.3390677 1.8782112 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 221.1839090757 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) = -231.649561448 A.U. after 13 cycles Convg = 0.2666D-08 -V/T = 2.0031 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 -0.054248708 0.121032068 0.001234436 2 6 0.048477671 -0.125010207 -0.004124136 3 1 -0.002793239 -0.007891555 0.009469091 4 1 -0.001695652 -0.015753980 -0.016057248 5 1 -0.011397086 0.010722577 0.017957242 6 1 -0.005816210 0.002959137 -0.009031100 7 6 -0.018174350 0.038599199 -0.026975240 8 6 0.010626278 -0.003298543 0.026370534 9 1 0.000433355 0.006914072 -0.018023984 10 1 0.017533601 -0.008358084 0.003660161 11 1 -0.001708841 -0.011073170 0.013830328 12 6 0.009626980 -0.039815139 0.030023842 13 6 0.005079005 0.011120173 -0.027310001 14 1 0.004992281 -0.004786032 0.016736671 15 1 0.007353984 0.018129865 -0.003888076 16 1 -0.008289068 0.006509619 -0.013872519 ------------------------------------------------------------------- Cartesian Forces: Max 0.125010207 RMS 0.030923091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.130278134 RMS 0.021708874 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00413 0.00199 0.00237 0.01504 0.01559 Eigenvalues --- 0.02835 0.03071 0.03096 0.03759 0.04163 Eigenvalues --- 0.04409 0.04988 0.05137 0.08002 0.09460 Eigenvalues --- 0.12509 0.12708 0.13964 0.15966 0.15980 Eigenvalues --- 0.15998 0.16000 0.16000 0.18289 0.21768 Eigenvalues --- 0.22006 0.22876 0.25406 0.28517 0.29824 Eigenvalues --- 0.31288 0.31348 0.31349 0.33448 0.33869 Eigenvalues --- 0.33875 0.33875 0.33876 0.33898 0.46465 Eigenvalues --- 0.60472 0.60992 RFO step: Lambda=-4.18150576D-03 EMin=-4.12814470D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.83D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.58D-04. Quartic linear search produced a step of -0.99250. Iteration 1 RMS(Cart)= 0.12810086 RMS(Int)= 0.01799573 Iteration 2 RMS(Cart)= 0.03985262 RMS(Int)= 0.00063224 Iteration 3 RMS(Cart)= 0.00013757 RMS(Int)= 0.00062337 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00062337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 0.13028 0.33684 -0.00050 0.33634 2.97672 R2 2.08437 -0.01251 -0.03712 -0.01264 -0.04976 2.03461 R3 2.12208 -0.02192 -0.07030 -0.00978 -0.08008 2.04200 R4 2.94077 -0.00906 -0.08696 -0.01075 -0.09771 2.84305 R5 2.12778 -0.02311 -0.07607 -0.00912 -0.08518 2.04260 R6 2.08046 -0.01111 -0.03330 -0.01272 -0.04602 2.03443 R7 2.93297 -0.00779 -0.07910 -0.01157 -0.09067 2.84230 R8 2.56789 -0.05571 -0.07969 0.00237 -0.07732 2.49057 R9 2.07226 -0.01807 -0.04023 -0.00418 -0.04441 2.02785 R10 2.07825 -0.01806 -0.04934 -0.00693 -0.05627 2.02198 R11 2.07596 -0.01666 -0.04459 -0.00604 -0.05063 2.02533 R12 2.57115 -0.05738 -0.08293 0.00249 -0.08044 2.49070 R13 2.06914 -0.01692 -0.03710 -0.00450 -0.04161 2.02753 R14 2.07882 -0.01831 -0.04990 -0.00689 -0.05680 2.02202 R15 2.07496 -0.01632 -0.04359 -0.00611 -0.04970 2.02526 A1 1.99651 -0.01129 -0.08611 0.01275 -0.07263 1.92388 A2 1.99826 -0.01390 -0.10950 0.00877 -0.09940 1.89887 A3 1.92345 0.04273 0.06853 -0.01553 0.05253 1.97598 A4 1.83086 0.00716 0.03780 -0.00133 0.03837 1.86923 A5 1.87414 -0.01454 0.03258 0.00515 0.03702 1.91116 A6 1.82863 -0.01238 0.06458 -0.01116 0.05254 1.88117 A7 1.99120 -0.01245 -0.10239 0.00366 -0.09750 1.89370 A8 1.98803 -0.00925 -0.07771 0.01265 -0.06443 1.92360 A9 1.94850 0.03652 0.04337 -0.01352 0.02949 1.97799 A10 1.83740 0.00534 0.03146 0.00416 0.03726 1.87467 A11 1.81530 -0.00945 0.07790 -0.01387 0.06325 1.87856 A12 1.87009 -0.01252 0.03658 0.00574 0.04181 1.91189 A13 2.12524 0.00782 0.04845 0.00012 0.04906 2.17430 A14 1.99250 0.00307 0.02581 0.00205 0.02833 2.02083 A15 2.16269 -0.01077 -0.07155 -0.00415 -0.07519 2.08751 A16 2.17180 -0.00560 -0.04659 0.00051 -0.04576 2.12604 A17 2.13536 -0.00261 -0.00794 -0.00135 -0.00897 2.12640 A18 1.97144 0.00864 0.05908 -0.00023 0.05917 2.03061 A19 2.12412 0.00774 0.04959 0.00001 0.05001 2.17414 A20 1.99758 0.00280 0.02072 0.00247 0.02359 2.02116 A21 2.15921 -0.01046 -0.06807 -0.00416 -0.07181 2.08740 A22 2.17205 -0.00573 -0.04682 0.00059 -0.04603 2.12602 A23 2.13560 -0.00263 -0.00819 -0.00116 -0.00914 2.12646 A24 1.97175 0.00870 0.05876 -0.00010 0.05887 2.03062 D1 0.06104 0.00073 -0.04021 0.18613 0.14599 0.20703 D2 2.17148 -0.00913 -0.11947 0.20456 0.08371 2.25520 D3 -1.99073 -0.00459 -0.09780 0.21114 0.11236 -1.87837 D4 -2.05291 0.01126 0.04277 0.17060 0.21515 -1.83776 D5 0.05754 0.00141 -0.03649 0.18904 0.15287 0.21040 D6 2.17850 0.00595 -0.01482 0.19561 0.18151 2.36002 D7 2.17446 0.00594 -0.01080 0.19014 0.17999 2.35445 D8 -1.99829 -0.00392 -0.09006 0.20857 0.11772 -1.88057 D9 0.12268 0.00062 -0.06839 0.21515 0.14636 0.26904 D10 -2.12684 -0.00074 0.02376 -0.00975 0.01334 -2.11350 D11 1.09143 -0.00187 -0.04526 0.01799 -0.02732 1.06411 D12 0.05816 0.00291 -0.01637 -0.00041 -0.01723 0.04093 D13 -3.00676 0.00178 -0.08539 0.02733 -0.05789 -3.06465 D14 1.99850 -0.00035 0.07463 -0.00470 0.07011 2.06862 D15 -1.06642 -0.00148 0.00561 0.02303 0.02945 -1.03696 D16 -2.12591 -0.00103 0.02306 -0.00946 0.01294 -2.11297 D17 1.08562 -0.00180 -0.03955 0.01638 -0.02331 1.06231 D18 2.00228 -0.00037 0.07108 0.00257 0.07387 2.07616 D19 -1.06937 -0.00114 0.00847 0.02841 0.03762 -1.03175 D20 0.06198 0.00256 -0.02019 0.00163 -0.01891 0.04307 D21 -3.00968 0.00179 -0.08280 0.02747 -0.05516 -3.06483 D22 -3.02745 -0.00425 -0.09843 0.03566 -0.06321 -3.09066 D23 0.00406 0.00143 0.00591 0.02282 0.02828 0.03234 D24 0.02983 -0.00228 -0.02210 0.00546 -0.01619 0.01364 D25 3.06134 0.00340 0.08224 -0.00739 0.07529 3.13663 D26 -3.03015 -0.00369 -0.09617 0.03610 -0.06045 -3.09060 D27 0.01139 0.00133 -0.00191 0.02728 0.02499 0.03638 D28 0.03490 -0.00222 -0.02726 0.00811 -0.01878 0.01612 D29 3.07644 0.00281 0.06700 -0.00072 0.06666 -3.14009 Item Value Threshold Converged? Maximum Force 0.130278 0.000450 NO RMS Force 0.021709 0.000300 NO Maximum Displacement 0.453165 0.001800 NO RMS Displacement 0.137777 0.001200 NO Predicted change in Energy=-4.170032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082081 -1.697512 -0.076138 2 6 0 1.658323 -3.155088 0.081061 3 1 0 1.382545 -1.278297 -1.021228 4 1 0 1.503079 -1.071366 0.697396 5 1 0 2.391053 -3.319917 -0.696288 6 1 0 2.163504 -3.255426 1.026439 7 6 0 -0.416052 -1.635581 0.047213 8 6 0 -1.225454 -1.181228 -0.888432 9 1 0 -0.820977 -1.961279 0.986089 10 1 0 -2.282457 -1.114583 -0.736198 11 1 0 -0.859268 -0.842666 -1.837090 12 6 0 0.610582 -4.226726 -0.045770 13 6 0 0.330015 -5.112656 0.888893 14 1 0 0.093628 -4.265626 -0.985138 15 1 0 -0.393431 -5.885737 0.734337 16 1 0 0.823329 -5.106211 1.840306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575212 0.000000 3 H 1.076668 2.193955 0.000000 4 H 1.080580 2.178501 1.735228 0.000000 5 H 2.174900 1.080895 2.300193 2.790490 0.000000 6 H 2.193683 1.076576 2.951588 2.305330 1.738886 7 C 1.504479 2.571591 2.122304 2.103364 3.357026 8 C 2.500218 3.626597 2.613181 3.157817 4.205952 9 H 2.195343 2.896754 3.057989 2.505299 3.872135 10 H 3.477873 4.512351 3.679712 4.048127 5.167861 11 H 2.756910 3.919804 2.425104 3.472262 4.242969 12 C 2.572966 1.504079 3.200106 3.362312 2.101321 13 C 3.627685 2.499814 4.411201 4.212455 3.158258 14 H 2.898021 2.195073 3.253727 3.875663 2.501191 15 H 4.513894 3.477486 5.240668 5.174580 4.047650 16 H 3.919048 2.756636 4.811863 4.248327 3.476049 6 7 8 9 10 6 H 0.000000 7 C 3.199514 0.000000 8 C 4.410676 1.317953 0.000000 9 H 3.253241 1.073094 2.070243 0.000000 10 H 5.239911 2.090128 1.069987 2.412278 0.000000 11 H 4.812313 2.091830 1.071760 3.036956 1.819717 12 C 2.122410 2.788666 3.654609 2.871646 4.304858 13 C 2.613409 3.654462 4.586338 3.356399 5.044851 14 H 3.057995 2.871003 3.356015 3.167373 3.954342 15 H 3.679916 4.305401 5.045596 3.955698 5.338052 16 H 2.425666 4.098356 5.200867 3.650210 5.676035 11 12 13 14 15 11 H 0.000000 12 C 4.101359 0.000000 13 C 5.203672 1.318024 0.000000 14 H 3.653832 1.072924 2.070105 0.000000 15 H 5.679948 2.090198 1.070007 2.412174 0.000000 16 H 5.876410 2.091899 1.071722 3.036805 1.819707 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 -0.771584 1.094389 0.160428 2 6 0 0.770687 1.093961 -0.160028 3 1 0 -1.321735 1.526898 -0.657792 4 1 0 -0.947218 1.717212 1.025815 5 1 0 0.940580 1.713662 -1.029190 6 1 0 1.320607 1.527908 0.657464 7 6 0 -1.314919 -0.275660 0.462436 8 6 0 -2.282654 -0.862179 -0.213200 9 1 0 -0.886227 -0.770890 1.312436 10 1 0 -2.666792 -1.820287 0.068474 11 1 0 -2.739282 -0.398246 -1.064626 12 6 0 1.315797 -0.274785 -0.462760 13 6 0 2.283814 -0.860568 0.213250 14 1 0 0.887068 -0.770913 -1.312003 15 1 0 2.669492 -1.817937 -0.068906 16 1 0 2.736657 -0.398350 1.067577 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1073795 2.1700883 1.7764447 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 219.3664472394 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) = -231.685325094 A.U. after 13 cycles Convg = 0.3674D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000868553 -0.005276683 0.001915600 2 6 -0.003842544 0.003911050 -0.002587684 3 1 0.001117559 0.000418020 -0.004829000 4 1 0.003673801 0.001381354 0.002139426 5 1 0.003999467 0.001242179 -0.001412734 6 1 0.001411521 0.000309534 0.004591518 7 6 -0.004654099 0.004517367 -0.001425186 8 6 0.003094872 -0.000606053 0.003209835 9 1 -0.000442465 -0.001404231 0.001175573 10 1 -0.002661872 -0.001044181 -0.000039131 11 1 0.000803924 0.000773269 -0.002060675 12 6 -0.000785077 -0.006337118 0.001870410 13 6 0.001639818 0.002748240 -0.003193672 14 1 -0.001159359 0.000589914 -0.001375409 15 1 -0.002631840 -0.001060414 0.000027565 16 1 0.001304845 -0.000162245 0.001993565 ------------------------------------------------------------------- Cartesian Forces: Max 0.006337118 RMS 0.002582285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004713490 RMS 0.001649261 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 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00298 0.01419 0.01910 Eigenvalues --- 0.03069 0.03071 0.03390 0.04016 0.04094 Eigenvalues --- 0.04886 0.05442 0.05885 0.09382 0.10032 Eigenvalues --- 0.12876 0.13233 0.15472 0.15989 0.15997 Eigenvalues --- 0.16000 0.16000 0.16022 0.21256 0.21982 Eigenvalues --- 0.22002 0.25056 0.28513 0.29223 0.31281 Eigenvalues --- 0.31345 0.31349 0.33294 0.33858 0.33875 Eigenvalues --- 0.33875 0.33876 0.33890 0.46475 0.59591 Eigenvalues --- 0.60486 216.00358 RFO step: Lambda=-4.07640276D-04 EMin= 6.72041109D-08 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14456118 RMS(Int)= 0.04693882 Iteration 2 RMS(Cart)= 0.08567298 RMS(Int)= 0.00272986 Iteration 3 RMS(Cart)= 0.00555056 RMS(Int)= 0.00018403 Iteration 4 RMS(Cart)= 0.00001243 RMS(Int)= 0.00018396 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97672 -0.00118 0.00000 -0.00733 -0.00733 2.96939 R2 2.03461 0.00471 0.00000 -0.02048 -0.02048 2.01413 R3 2.04200 0.00376 0.00000 -0.01519 -0.01519 2.02680 R4 2.84305 0.00401 0.00000 -0.01553 -0.01553 2.82752 R5 2.04260 0.00354 0.00000 -0.01393 -0.01393 2.02867 R6 2.03443 0.00467 0.00000 -0.02059 -0.02059 2.01385 R7 2.84230 0.00420 0.00000 -0.01711 -0.01711 2.82518 R8 2.49057 -0.00185 0.00000 0.00494 0.00494 2.49551 R9 2.02785 0.00162 0.00000 -0.00639 -0.00639 2.02147 R10 2.02198 0.00256 0.00000 -0.01084 -0.01084 2.01114 R11 2.02533 0.00234 0.00000 -0.00943 -0.00943 2.01590 R12 2.49070 -0.00192 0.00000 0.00519 0.00519 2.49589 R13 2.02753 0.00174 0.00000 -0.00699 -0.00699 2.02054 R14 2.02202 0.00254 0.00000 -0.01077 -0.01077 2.01125 R15 2.02526 0.00237 0.00000 -0.00957 -0.00957 2.01569 A1 1.92388 -0.00143 0.00000 0.02428 0.02417 1.94805 A2 1.89887 -0.00211 0.00000 0.01883 0.01828 1.91715 A3 1.97598 0.00271 0.00000 -0.02710 -0.02706 1.94892 A4 1.86923 0.00069 0.00000 0.00030 -0.00007 1.86916 A5 1.91116 -0.00043 0.00000 0.00642 0.00666 1.91783 A6 1.88117 0.00052 0.00000 -0.02233 -0.02225 1.85892 A7 1.89370 -0.00153 0.00000 0.01006 0.00943 1.90313 A8 1.92360 -0.00119 0.00000 0.02383 0.02377 1.94737 A9 1.97799 0.00198 0.00000 -0.02305 -0.02313 1.95486 A10 1.87467 0.00020 0.00000 0.00876 0.00853 1.88320 A11 1.87856 0.00075 0.00000 -0.02687 -0.02697 1.85159 A12 1.91189 -0.00026 0.00000 0.00764 0.00786 1.91976 A13 2.17430 0.00004 0.00000 -0.00080 -0.00110 2.17320 A14 2.02083 -0.00026 0.00000 0.00344 0.00313 2.02396 A15 2.08751 0.00024 0.00000 -0.00407 -0.00437 2.08313 A16 2.12604 -0.00007 0.00000 0.00269 0.00264 2.12867 A17 2.12640 0.00004 0.00000 -0.00143 -0.00149 2.12491 A18 2.03061 0.00004 0.00000 -0.00156 -0.00162 2.02899 A19 2.17414 0.00007 0.00000 -0.00115 -0.00141 2.17272 A20 2.02116 -0.00030 0.00000 0.00416 0.00388 2.02505 A21 2.08740 0.00025 0.00000 -0.00425 -0.00451 2.08289 A22 2.12602 -0.00007 0.00000 0.00263 0.00261 2.12863 A23 2.12646 0.00003 0.00000 -0.00128 -0.00131 2.12515 A24 2.03062 0.00004 0.00000 -0.00151 -0.00154 2.02908 D1 0.20703 0.00093 0.00000 0.30748 0.30753 0.51456 D2 2.25520 -0.00041 0.00000 0.33749 0.33780 2.59300 D3 -1.87837 -0.00022 0.00000 0.34885 0.34902 -1.52936 D4 -1.83776 0.00216 0.00000 0.28215 0.28183 -1.55593 D5 0.21040 0.00082 0.00000 0.31216 0.31210 0.52251 D6 2.36002 0.00101 0.00000 0.32352 0.32332 2.68334 D7 2.35445 0.00124 0.00000 0.31462 0.31452 2.66897 D8 -1.88057 -0.00010 0.00000 0.34463 0.34479 -1.53578 D9 0.26904 0.00009 0.00000 0.35600 0.35600 0.62505 D10 -2.11350 0.00010 0.00000 -0.02006 -0.01991 -2.13341 D11 1.06411 -0.00076 0.00000 0.02635 0.02657 1.09068 D12 0.04093 -0.00016 0.00000 -0.00291 -0.00291 0.03802 D13 -3.06465 -0.00102 0.00000 0.04350 0.04357 -3.02108 D14 2.06862 0.00071 0.00000 -0.01148 -0.01174 2.05688 D15 -1.03696 -0.00015 0.00000 0.03493 0.03474 -1.00222 D16 -2.11297 0.00021 0.00000 -0.02020 -0.02002 -2.13300 D17 1.06231 -0.00056 0.00000 0.02318 0.02343 1.08574 D18 2.07616 0.00039 0.00000 -0.00029 -0.00059 2.07557 D19 -1.03175 -0.00038 0.00000 0.04309 0.04287 -0.98888 D20 0.04307 -0.00012 0.00000 0.00015 0.00016 0.04323 D21 -3.06483 -0.00089 0.00000 0.04353 0.04361 -3.02122 D22 -3.09066 -0.00154 0.00000 0.05888 0.05882 -3.03184 D23 0.03234 -0.00047 0.00000 0.03851 0.03845 0.07079 D24 0.01364 -0.00065 0.00000 0.01096 0.01102 0.02466 D25 3.13663 0.00041 0.00000 -0.00941 -0.00935 3.12729 D26 -3.09060 -0.00147 0.00000 0.06010 0.06004 -3.03055 D27 0.03638 -0.00065 0.00000 0.04659 0.04653 0.08291 D28 0.01612 -0.00069 0.00000 0.01534 0.01540 0.03151 D29 -3.14009 0.00013 0.00000 0.00182 0.00188 -3.13821 Item Value Threshold Converged? Maximum Force 0.004713 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.614151 0.001800 NO RMS Displacement 0.224769 0.001200 NO Predicted change in Energy=-4.039648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113766 -1.702823 -0.166622 2 6 0 1.675618 -3.130295 0.173575 3 1 0 1.298536 -1.440108 -1.182910 4 1 0 1.599176 -0.965736 0.442820 5 1 0 2.527401 -3.328914 -0.448897 6 1 0 1.990124 -3.195731 1.189686 7 6 0 -0.349772 -1.600751 0.127379 8 6 0 -1.270868 -1.277400 -0.761961 9 1 0 -0.632163 -1.732129 1.150748 10 1 0 -2.287444 -1.120746 -0.488714 11 1 0 -1.029575 -1.124478 -1.789766 12 6 0 0.683872 -4.208432 -0.125007 13 6 0 0.231779 -5.075487 0.762835 14 1 0 0.389242 -4.304584 -1.148332 15 1 0 -0.397526 -5.888218 0.486800 16 1 0 0.498334 -5.014068 1.793821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571334 0.000000 3 H 1.065833 2.199767 0.000000 4 H 1.072539 2.182579 1.720004 0.000000 5 H 2.173066 1.073525 2.369909 2.690980 0.000000 6 H 2.199170 1.065682 3.031455 2.384015 1.729555 7 C 1.496262 2.538472 2.111772 2.073920 3.405402 8 C 2.494373 3.604196 2.608738 3.128224 4.328229 9 H 2.187371 2.869772 3.042833 2.463208 3.884769 10 H 3.465658 4.492525 3.666491 3.999700 5.297200 11 H 2.750090 3.898216 2.426520 3.452532 4.394263 12 C 2.542562 1.495023 3.026647 3.416912 2.068105 13 C 3.607860 2.493125 4.259093 4.343068 3.128689 14 H 2.873648 2.186586 3.005534 3.891479 2.452114 15 H 4.497610 3.464416 5.044823 5.312210 3.997595 16 H 3.896978 2.749508 4.719581 4.407499 3.462173 6 7 8 9 10 6 H 0.000000 7 C 3.024495 0.000000 8 C 4.257111 1.320568 0.000000 9 H 3.003338 1.069714 2.067166 0.000000 10 H 5.041843 2.089150 1.064251 2.408647 0.000000 11 H 4.720785 2.089118 1.066767 3.028828 1.809692 12 C 2.111937 2.816401 3.580177 3.080840 4.300559 13 C 2.609111 3.579915 4.359864 3.474898 4.853127 14 H 3.042812 3.079657 3.474061 3.598133 4.211481 15 H 3.666662 4.302770 4.856107 4.215324 5.220365 16 H 2.428326 3.891920 4.860533 3.530254 5.303629 11 12 13 14 15 11 H 0.000000 12 C 3.901038 0.000000 13 C 4.870037 1.320771 0.000000 14 H 3.540842 1.069226 2.066796 0.000000 15 H 5.317467 2.089356 1.064308 2.408434 0.000000 16 H 5.505045 2.089348 1.066657 3.028454 1.809698 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 -0.786637 1.116066 0.033583 2 6 0 0.783357 1.114831 -0.031261 3 1 0 -1.218097 1.383193 -0.903692 4 1 0 -1.120801 1.838975 0.751968 5 1 0 1.104300 1.833410 -0.761395 6 1 0 1.214476 1.384541 0.905260 7 6 0 -1.322030 -0.207369 0.481549 8 6 0 -2.167644 -0.946414 -0.213182 9 1 0 -1.041460 -0.517055 1.466264 10 1 0 -2.598916 -1.834098 0.185129 11 1 0 -2.483299 -0.667048 -1.193135 12 6 0 1.324347 -0.203913 -0.482192 13 6 0 2.171394 -0.941777 0.212431 14 1 0 1.043709 -0.514486 -1.466078 15 1 0 2.608090 -1.825910 -0.188017 16 1 0 2.475269 -0.670063 1.198123 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7526551 2.2944052 1.8401933 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 220.5839747173 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) = -231.685218313 A.U. after 12 cycles Convg = 0.8483D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002901485 -0.012575104 0.011319855 2 6 -0.008759370 0.008963141 -0.013166035 3 1 0.002702919 -0.001251895 -0.013510017 4 1 0.010244357 0.004517875 0.004932852 5 1 0.011127772 0.003147369 -0.002824253 6 1 0.002014257 0.002365381 0.012987579 7 6 -0.012130176 0.009985710 -0.006850680 8 6 0.008816350 -0.000938757 0.007727816 9 1 -0.000949654 -0.002621291 0.004330523 10 1 -0.007239460 -0.002298660 0.001605718 11 1 0.001675890 0.001245504 -0.005912020 12 6 -0.003602772 -0.015239289 0.007723643 13 6 0.005224202 0.007192170 -0.007826597 14 1 -0.002045830 0.000909169 -0.004780492 15 1 -0.006782284 -0.003278634 -0.001640569 16 1 0.002605285 -0.000122691 0.005882677 ------------------------------------------------------------------- Cartesian Forces: Max 0.015239289 RMS 0.007097989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013042001 RMS 0.004440727 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 9 8 DE= 1.07D-04 DEPred=-4.04D-04 R=-2.64D-01 Trust test=-2.64D-01 RLast= 9.92D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00201 0.00237 0.00940 0.01422 Eigenvalues --- 0.01987 0.03069 0.03073 0.03672 0.04135 Eigenvalues --- 0.04449 0.05427 0.05928 0.07181 0.09246 Eigenvalues --- 0.12693 0.12753 0.14427 0.15968 0.15995 Eigenvalues --- 0.16000 0.16000 0.16007 0.20045 0.21959 Eigenvalues --- 0.22008 0.24682 0.28485 0.28750 0.31284 Eigenvalues --- 0.31342 0.31349 0.33204 0.33859 0.33875 Eigenvalues --- 0.33875 0.33876 0.33889 0.44244 0.58780 Eigenvalues --- 0.60483 176.85981 RFO step: Lambda=-5.61839124D-05 EMin= 1.12085244D-03 Quartic linear search produced a step of -0.51052. Iteration 1 RMS(Cart)= 0.11837241 RMS(Int)= 0.00529618 Iteration 2 RMS(Cart)= 0.00957953 RMS(Int)= 0.00008503 Iteration 3 RMS(Cart)= 0.00003864 RMS(Int)= 0.00008323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96939 -0.00444 0.00374 -0.02398 -0.02024 2.94915 R2 2.01413 0.01304 0.01045 0.00022 0.01067 2.02481 R3 2.02680 0.01054 0.00776 0.00172 0.00947 2.03628 R4 2.82752 0.01016 0.00793 0.01027 0.01819 2.84572 R5 2.02867 0.00988 0.00711 0.00273 0.00984 2.03850 R6 2.01385 0.01283 0.01051 0.00077 0.01128 2.02512 R7 2.82518 0.01078 0.00874 0.00917 0.01790 2.84309 R8 2.49551 -0.00506 -0.00252 0.00060 -0.00192 2.49359 R9 2.02147 0.00472 0.00326 0.00078 0.00404 2.02551 R10 2.01114 0.00699 0.00553 0.00036 0.00589 2.01704 R11 2.01590 0.00625 0.00482 0.00000 0.00482 2.02072 R12 2.49589 -0.00526 -0.00265 0.00070 -0.00195 2.49395 R13 2.02054 0.00506 0.00357 0.00053 0.00410 2.02464 R14 2.01125 0.00694 0.00550 0.00037 0.00587 2.01712 R15 2.01569 0.00633 0.00489 -0.00006 0.00483 2.02052 A1 1.94805 -0.00431 -0.01234 0.00623 -0.00604 1.94202 A2 1.91715 -0.00519 -0.00933 0.00806 -0.00104 1.91611 A3 1.94892 0.00627 0.01381 0.00188 0.01567 1.96459 A4 1.86916 0.00204 0.00004 -0.00201 -0.00181 1.86735 A5 1.91783 -0.00067 -0.00340 -0.00271 -0.00621 1.91161 A6 1.85892 0.00193 0.01136 -0.01241 -0.00113 1.85779 A7 1.90313 -0.00359 -0.00481 0.00750 0.00295 1.90608 A8 1.94737 -0.00366 -0.01213 0.00677 -0.00531 1.94206 A9 1.95486 0.00420 0.01181 0.00322 0.01504 1.96990 A10 1.88320 0.00066 -0.00435 -0.00269 -0.00694 1.87626 A11 1.85159 0.00269 0.01377 -0.01338 0.00036 1.85195 A12 1.91976 -0.00013 -0.00401 -0.00252 -0.00663 1.91313 A13 2.17320 0.00128 0.00056 -0.00864 -0.00805 2.16515 A14 2.02396 -0.00104 -0.00160 -0.00224 -0.00382 2.02014 A15 2.08313 -0.00009 0.00223 0.01137 0.01363 2.09676 A16 2.12867 -0.00030 -0.00135 0.00747 0.00603 2.13471 A17 2.12491 -0.00001 0.00076 0.00166 0.00233 2.12724 A18 2.02899 0.00040 0.00083 -0.00851 -0.00778 2.02121 A19 2.17272 0.00137 0.00072 -0.00893 -0.00817 2.16455 A20 2.02505 -0.00118 -0.00198 -0.00191 -0.00386 2.02119 A21 2.08289 -0.00007 0.00231 0.01113 0.01348 2.09637 A22 2.12863 -0.00031 -0.00133 0.00723 0.00581 2.13444 A23 2.12515 -0.00005 0.00067 0.00171 0.00229 2.12744 A24 2.02908 0.00040 0.00078 -0.00848 -0.00778 2.02130 D1 0.51456 0.00200 -0.15700 -0.00598 -0.16298 0.35158 D2 2.59300 -0.00174 -0.17245 -0.00033 -0.17293 2.42007 D3 -1.52936 -0.00154 -0.17818 0.00385 -0.17443 -1.70379 D4 -1.55593 0.00553 -0.14388 -0.01262 -0.15631 -1.71224 D5 0.52251 0.00179 -0.15934 -0.00696 -0.16626 0.35625 D6 2.68334 0.00199 -0.16506 -0.00278 -0.16776 2.51558 D7 2.66897 0.00258 -0.16057 -0.00353 -0.16404 2.50493 D8 -1.53578 -0.00117 -0.17602 0.00212 -0.17398 -1.70977 D9 0.62505 -0.00096 -0.18175 0.00630 -0.17549 0.44956 D10 -2.13341 0.00054 0.01016 -0.00957 0.00048 -2.13293 D11 1.09068 -0.00157 -0.01357 -0.01721 -0.03081 1.05987 D12 0.03802 -0.00104 0.00148 -0.00217 -0.00076 0.03726 D13 -3.02108 -0.00315 -0.02224 -0.00981 -0.03204 -3.05312 D14 2.05688 0.00207 0.00599 -0.01264 -0.00658 2.05029 D15 -1.00222 -0.00004 -0.01774 -0.02028 -0.03787 -1.04009 D16 -2.13300 0.00086 0.01022 -0.01528 -0.00519 -2.13818 D17 1.08574 -0.00101 -0.01196 -0.02023 -0.03225 1.05349 D18 2.07557 0.00123 0.00030 -0.01785 -0.01746 2.05811 D19 -0.98888 -0.00065 -0.02188 -0.02280 -0.04452 -1.03341 D20 0.04323 -0.00096 -0.00008 -0.00606 -0.00620 0.03703 D21 -3.02122 -0.00283 -0.02227 -0.01100 -0.03327 -3.05449 D22 -3.03184 -0.00393 -0.03003 -0.00213 -0.03222 -3.06406 D23 0.07079 -0.00142 -0.01963 0.01757 -0.00212 0.06868 D24 0.02466 -0.00179 -0.00563 0.00511 -0.00045 0.02420 D25 3.12729 0.00072 0.00477 0.02482 0.02965 -3.12625 D26 -3.03055 -0.00379 -0.03065 0.00154 -0.02916 -3.05972 D27 0.08291 -0.00192 -0.02375 0.02217 -0.00163 0.08128 D28 0.03151 -0.00190 -0.00786 0.00606 -0.00176 0.02976 D29 -3.13821 -0.00003 -0.00096 0.02670 0.02578 -3.11243 Item Value Threshold Converged? Maximum Force 0.013042 0.000450 NO RMS Force 0.004441 0.000300 NO Maximum Displacement 0.325091 0.001800 NO RMS Displacement 0.119821 0.001200 NO Predicted change in Energy=-2.472798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102012 -1.703061 -0.119227 2 6 0 1.665943 -3.137429 0.125952 3 1 0 1.342692 -1.353725 -1.103152 4 1 0 1.546892 -1.012160 0.577808 5 1 0 2.457683 -3.333023 -0.580127 6 1 0 2.081398 -3.228972 1.109542 7 6 0 -0.386715 -1.623424 0.093033 8 6 0 -1.243954 -1.223793 -0.827100 9 1 0 -0.730466 -1.870208 1.077820 10 1 0 -2.286151 -1.111840 -0.625672 11 1 0 -0.933693 -0.983878 -1.821895 12 6 0 0.638130 -4.214599 -0.090413 13 6 0 0.288692 -5.096712 0.826913 14 1 0 0.217604 -4.267109 -1.074429 15 1 0 -0.389931 -5.894637 0.621575 16 1 0 0.670365 -5.055328 1.824825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560622 0.000000 3 H 1.071481 2.190157 0.000000 4 H 1.077552 2.176031 1.727423 0.000000 5 H 2.169573 1.078729 2.331176 2.748955 0.000000 6 H 2.190314 1.071649 2.993034 2.341515 1.734185 7 C 1.505890 2.550824 2.120011 2.085062 3.386218 8 C 2.496866 3.610791 2.604578 3.131673 4.267548 9 H 2.195184 2.873096 3.053093 2.484475 3.879808 10 H 3.476446 4.504108 3.668105 4.018770 5.238290 11 H 2.749618 3.897435 2.415638 3.451474 4.308352 12 C 2.554181 1.504497 3.115550 3.395288 2.080330 13 C 3.615734 2.495387 4.341200 4.281201 3.129678 14 H 2.875575 2.194260 3.123212 3.884788 2.476854 15 H 4.510431 3.474831 5.157184 5.252787 4.014332 16 H 3.899147 2.748760 4.767278 4.320944 3.456101 6 7 8 9 10 6 H 0.000000 7 C 3.114909 0.000000 8 C 4.339274 1.319549 0.000000 9 H 3.123112 1.071854 2.076113 0.000000 10 H 5.154483 2.094304 1.067371 2.428407 0.000000 11 H 4.767027 2.091687 1.069317 3.038953 1.810102 12 C 2.119994 2.792517 3.609691 2.955333 4.297096 13 C 2.604252 3.613652 4.481547 3.392929 4.961756 14 H 3.053062 2.952497 3.385129 3.357998 4.052887 15 H 3.667608 4.303792 4.964352 4.064499 5.293998 16 H 2.416241 3.986789 5.037657 3.558839 5.504272 11 12 13 14 15 11 H 0.000000 12 C 3.988261 0.000000 13 C 5.042402 1.319741 0.000000 14 H 3.558623 1.071395 2.075668 0.000000 15 H 5.511967 2.094364 1.067416 2.427834 0.000000 16 H 5.696339 2.091889 1.069212 3.038413 1.810104 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 -0.775797 1.107425 0.098086 2 6 0 0.772420 1.105242 -0.098280 3 1 0 -1.278600 1.457348 -0.781014 4 1 0 -1.040823 1.776745 0.899890 5 1 0 1.028176 1.768008 -0.910060 6 1 0 1.276030 1.460276 0.778509 7 6 0 -1.311833 -0.247318 0.478930 8 6 0 -2.228402 -0.899821 -0.210526 9 1 0 -0.936674 -0.655400 1.396315 10 1 0 -2.639048 -1.827439 0.121400 11 1 0 -2.612028 -0.525431 -1.135785 12 6 0 1.311706 -0.247053 -0.477727 13 6 0 2.233319 -0.894103 0.210510 14 1 0 0.934832 -0.659752 -1.391802 15 1 0 2.649321 -1.818986 -0.122520 16 1 0 2.610336 -0.521594 1.139117 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9406125 2.2323762 1.8107278 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 220.0667682965 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) = -231.685298292 A.U. after 12 cycles Convg = 0.4328D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006173673 -0.003790649 0.006519901 2 6 -0.005336389 -0.000052773 -0.007808603 3 1 0.001941838 -0.000157128 -0.008957204 4 1 0.007636872 0.002108751 0.003216652 5 1 0.007325264 0.003310684 -0.001594815 6 1 0.001768183 0.001225211 0.008384575 7 6 -0.005622051 0.006717338 -0.005843334 8 6 0.004398248 -0.002291083 0.005558868 9 1 -0.001290920 -0.001079692 0.002043513 10 1 -0.004697986 -0.001865946 0.001461438 11 1 0.002211794 0.002011758 -0.003439311 12 6 -0.000578699 -0.008817537 0.006649457 13 6 0.001093702 0.005105844 -0.005622778 14 1 -0.001424256 -0.000331240 -0.002489953 15 1 -0.004710350 -0.001821436 -0.001441530 16 1 0.003458423 -0.000272102 0.003363125 ------------------------------------------------------------------- Cartesian Forces: Max 0.008957204 RMS 0.004439319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008610224 RMS 0.002965602 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 8 DE= 2.68D-05 DEPred=-2.47D-04 R=-1.08D-01 Trust test=-1.08D-01 RLast= 4.87D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.52735. Iteration 1 RMS(Cart)= 0.05534588 RMS(Int)= 0.00119310 Iteration 2 RMS(Cart)= 0.00223645 RMS(Int)= 0.00002116 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00002114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94915 0.00201 0.01454 0.00000 0.01454 2.96369 R2 2.02481 0.00861 0.00517 0.00000 0.00517 2.02998 R3 2.03628 0.00659 0.00302 0.00000 0.00302 2.03930 R4 2.84572 0.00510 -0.00141 0.00000 -0.00141 2.84431 R5 2.03850 0.00582 0.00216 0.00000 0.00216 2.04066 R6 2.02512 0.00828 0.00491 0.00000 0.00491 2.03003 R7 2.84309 0.00580 -0.00042 0.00000 -0.00042 2.84267 R8 2.49359 -0.00439 -0.00159 0.00000 -0.00159 2.49200 R9 2.02551 0.00254 0.00124 0.00000 0.00124 2.02675 R10 2.01704 0.00467 0.00261 0.00000 0.00261 2.01965 R11 2.02072 0.00429 0.00243 0.00000 0.00243 2.02315 R12 2.49395 -0.00454 -0.00171 0.00000 -0.00171 2.49224 R13 2.02464 0.00286 0.00152 0.00000 0.00152 2.02617 R14 2.01712 0.00463 0.00258 0.00000 0.00258 2.01971 R15 2.02052 0.00436 0.00250 0.00000 0.00250 2.02302 A1 1.94202 -0.00271 -0.00956 0.00000 -0.00954 1.93248 A2 1.91611 -0.00431 -0.00909 0.00000 -0.00903 1.90708 A3 1.96459 0.00427 0.00600 0.00000 0.00600 1.97058 A4 1.86735 0.00134 0.00099 0.00000 0.00107 1.86842 A5 1.91161 -0.00064 -0.00024 0.00000 -0.00025 1.91136 A6 1.85779 0.00210 0.01233 0.00000 0.01231 1.87010 A7 1.90608 -0.00318 -0.00653 0.00000 -0.00647 1.89961 A8 1.94206 -0.00228 -0.00973 0.00000 -0.00971 1.93235 A9 1.96990 0.00273 0.00427 0.00000 0.00427 1.97417 A10 1.87626 0.00041 -0.00084 0.00000 -0.00078 1.87548 A11 1.85195 0.00265 0.01403 0.00000 0.01403 1.86598 A12 1.91313 -0.00023 -0.00065 0.00000 -0.00065 1.91247 A13 2.16515 0.00222 0.00483 0.00000 0.00484 2.16998 A14 2.02014 -0.00058 0.00036 0.00000 0.00037 2.02051 A15 2.09676 -0.00159 -0.00488 0.00000 -0.00487 2.09189 A16 2.13471 -0.00108 -0.00457 0.00000 -0.00457 2.13014 A17 2.12724 -0.00029 -0.00044 0.00000 -0.00044 2.12680 A18 2.02121 0.00137 0.00496 0.00000 0.00496 2.02617 A19 2.16455 0.00235 0.00506 0.00000 0.00507 2.16962 A20 2.02119 -0.00072 -0.00001 0.00000 0.00000 2.02118 A21 2.09637 -0.00158 -0.00473 0.00000 -0.00472 2.09165 A22 2.13444 -0.00106 -0.00444 0.00000 -0.00443 2.13001 A23 2.12744 -0.00031 -0.00052 0.00000 -0.00051 2.12693 A24 2.02130 0.00136 0.00491 0.00000 0.00492 2.02622 D1 0.35158 0.00180 -0.07622 0.00000 -0.07622 0.27535 D2 2.42007 -0.00108 -0.08694 0.00000 -0.08698 2.33309 D3 -1.70379 -0.00109 -0.09207 0.00000 -0.09210 -1.79589 D4 -1.71224 0.00455 -0.06619 0.00000 -0.06614 -1.77838 D5 0.35625 0.00167 -0.07691 0.00000 -0.07690 0.27935 D6 2.51558 0.00166 -0.08203 0.00000 -0.08201 2.43357 D7 2.50493 0.00209 -0.07935 0.00000 -0.07934 2.42559 D8 -1.70977 -0.00080 -0.09007 0.00000 -0.09010 -1.79986 D9 0.44956 -0.00081 -0.09519 0.00000 -0.09521 0.35435 D10 -2.13293 0.00005 0.01025 0.00000 0.01022 -2.12271 D11 1.05987 -0.00112 0.00224 0.00000 0.00222 1.06209 D12 0.03726 -0.00089 0.00193 0.00000 0.00193 0.03920 D13 -3.05312 -0.00206 -0.00608 0.00000 -0.00607 -3.05919 D14 2.05029 0.00148 0.00966 0.00000 0.00967 2.05997 D15 -1.04009 0.00031 0.00165 0.00000 0.00167 -1.03842 D16 -2.13818 0.00033 0.01329 0.00000 0.01327 -2.12491 D17 1.05349 -0.00073 0.00465 0.00000 0.00463 1.05812 D18 2.05811 0.00095 0.00952 0.00000 0.00953 2.06764 D19 -1.03341 -0.00011 0.00087 0.00000 0.00090 -1.03251 D20 0.03703 -0.00084 0.00319 0.00000 0.00319 0.04022 D21 -3.05449 -0.00190 -0.00546 0.00000 -0.00545 -3.05993 D22 -3.06406 -0.00242 -0.01403 0.00000 -0.01403 -3.07809 D23 0.06868 -0.00174 -0.01916 0.00000 -0.01917 0.04951 D24 0.02420 -0.00116 -0.00557 0.00000 -0.00556 0.01864 D25 -3.12625 -0.00049 -0.01070 0.00000 -0.01070 -3.13695 D26 -3.05972 -0.00241 -0.01628 0.00000 -0.01629 -3.07601 D27 0.08128 -0.00220 -0.02368 0.00000 -0.02368 0.05760 D28 0.02976 -0.00128 -0.00719 0.00000 -0.00719 0.02257 D29 -3.11243 -0.00107 -0.01459 0.00000 -0.01458 -3.12701 Item Value Threshold Converged? Maximum Force 0.008610 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.151680 0.001800 NO RMS Displacement 0.055672 0.001200 NO Predicted change in Energy=-7.437657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092484 -1.699383 -0.096240 2 6 0 1.663143 -3.146683 0.101968 3 1 0 1.364449 -1.312341 -1.060696 4 1 0 1.525031 -1.041849 0.642078 5 1 0 2.424273 -3.326425 -0.642677 6 1 0 2.126453 -3.243699 1.066301 7 6 0 -0.401921 -1.631062 0.069737 8 6 0 -1.234549 -1.202942 -0.858936 9 1 0 -0.777908 -1.920510 1.031572 10 1 0 -2.285022 -1.116058 -0.682344 11 1 0 -0.894677 -0.909944 -1.830962 12 6 0 0.622850 -4.219930 -0.067681 13 6 0 0.309069 -5.104216 0.859091 14 1 0 0.150662 -4.264434 -1.029280 15 1 0 -0.394468 -5.888476 0.679459 16 1 0 0.750631 -5.081946 1.834065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568316 0.000000 3 H 1.074217 2.192217 0.000000 4 H 1.079149 2.177411 1.731586 0.000000 5 H 2.172446 1.079871 2.313980 2.771014 0.000000 6 H 2.192147 1.074247 2.972358 2.321598 1.736705 7 C 1.505146 2.561765 2.121209 2.094729 3.371820 8 C 2.498647 3.619127 2.609112 3.145517 4.235910 9 H 2.195273 2.885549 3.055675 2.495452 3.877328 10 H 3.477259 4.508502 3.674277 4.034365 5.202380 11 H 2.753413 3.909177 2.420514 3.462415 4.273972 12 C 2.564084 1.504277 3.160715 3.379035 2.091434 13 C 3.622055 2.497737 4.379238 4.245996 3.144827 14 H 2.887399 2.194695 3.192040 3.881672 2.489705 15 H 4.512343 3.476304 5.202206 5.213028 4.032053 16 H 3.909562 2.752832 4.792321 4.282862 3.466581 6 7 8 9 10 6 H 0.000000 7 C 3.160129 0.000000 8 C 4.378077 1.318707 0.000000 9 H 3.191763 1.072508 2.073028 0.000000 10 H 5.200551 2.092110 1.068750 2.419927 0.000000 11 H 4.792471 2.091765 1.070605 3.037924 1.815176 12 C 2.121264 2.787701 3.630183 2.908232 4.297389 13 C 2.609088 3.631995 4.533686 3.368568 5.001073 14 H 3.055668 2.906516 3.364604 3.256276 3.995646 15 H 3.674171 4.300860 5.002662 4.001970 5.310807 16 H 2.421053 4.043492 5.122486 3.602097 5.592474 11 12 13 14 15 11 H 0.000000 12 C 4.045746 0.000000 13 C 5.126140 1.318835 0.000000 14 H 3.603891 1.072201 2.072745 0.000000 15 H 5.598054 2.092176 1.068782 2.419602 0.000000 16 H 5.791810 2.091898 1.070536 3.037603 1.815174 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 -0.774094 1.101758 0.131400 2 6 0 0.772056 1.100444 -0.131343 3 1 0 -1.303399 1.495320 -0.716472 4 1 0 -0.992534 1.747123 0.968268 5 1 0 0.982965 1.740804 -0.974894 6 1 0 1.301629 1.497288 0.714869 7 6 0 -1.311814 -0.262473 0.470802 8 6 0 -2.255461 -0.880903 -0.211888 9 1 0 -0.906678 -0.716875 1.353783 10 1 0 -2.650601 -1.825475 0.094504 11 1 0 -2.679412 -0.458798 -1.099744 12 6 0 1.312222 -0.261967 -0.470319 13 6 0 2.258375 -0.877368 0.211886 14 1 0 0.906264 -0.719113 -1.351132 15 1 0 2.656814 -1.820356 -0.095222 16 1 0 2.677246 -0.456855 1.102819 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0202179 2.2021618 1.7937733 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 219.7198299450 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) = -231.685388157 A.U. after 11 cycles Convg = 0.3287D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003421944 -0.004650166 0.003917784 2 6 -0.004654787 0.002063720 -0.004895233 3 1 0.001535939 0.000237350 -0.006756477 4 1 0.005546264 0.001687204 0.002675549 5 1 0.005561211 0.002240288 -0.001526809 6 1 0.001653866 0.000697082 0.006361223 7 6 -0.005070054 0.005672600 -0.003413074 8 6 0.003693965 -0.001444358 0.004293786 9 1 -0.000858533 -0.001268070 0.001556936 10 1 -0.003628524 -0.001478671 0.000624498 11 1 0.001477214 0.001398061 -0.002656691 12 6 -0.000570083 -0.007566837 0.004045320 13 6 0.001343222 0.003886214 -0.004307399 14 1 -0.001312851 0.000155592 -0.001875243 15 1 -0.003648998 -0.001387514 -0.000618441 16 1 0.002354095 -0.000242497 0.002574271 ------------------------------------------------------------------- Cartesian Forces: Max 0.007566837 RMS 0.003376687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006540494 RMS 0.002243160 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 10 8 11 ITU= 0 -1 -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00237 0.00289 0.01424 0.01872 Eigenvalues --- 0.03068 0.03070 0.03513 0.04035 0.04098 Eigenvalues --- 0.04688 0.05423 0.05882 0.09335 0.09639 Eigenvalues --- 0.12854 0.13431 0.15184 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.21063 0.21975 Eigenvalues --- 0.22003 0.24863 0.28514 0.28955 0.31285 Eigenvalues --- 0.31348 0.31351 0.33227 0.33874 0.33875 Eigenvalues --- 0.33875 0.33882 0.33912 0.44297 0.59340 Eigenvalues --- 0.60485 176.66277 RFO step: Lambda=-3.14632106D-04 EMin= 1.61274374D-04 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.15061233 RMS(Int)= 0.01720834 Iteration 2 RMS(Cart)= 0.02990017 RMS(Int)= 0.00034755 Iteration 3 RMS(Cart)= 0.00069081 RMS(Int)= 0.00009830 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00009830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96369 0.00038 0.00000 0.00361 0.00361 2.96730 R2 2.02998 0.00654 0.00000 -0.01354 -0.01354 2.01643 R3 2.03930 0.00508 0.00000 -0.01066 -0.01066 2.02864 R4 2.84431 0.00453 0.00000 -0.01796 -0.01796 2.82635 R5 2.04066 0.00460 0.00000 -0.01045 -0.01045 2.03021 R6 2.03003 0.00636 0.00000 -0.01413 -0.01413 2.01591 R7 2.84267 0.00497 0.00000 -0.01817 -0.01817 2.82450 R8 2.49200 -0.00306 0.00000 0.00228 0.00228 2.49428 R9 2.02675 0.00204 0.00000 -0.00431 -0.00431 2.02243 R10 2.01965 0.00355 0.00000 -0.00775 -0.00775 2.01190 R11 2.02315 0.00326 0.00000 -0.00693 -0.00693 2.01622 R12 2.49224 -0.00318 0.00000 0.00240 0.00240 2.49464 R13 2.02617 0.00225 0.00000 -0.00455 -0.00455 2.02162 R14 2.01971 0.00352 0.00000 -0.00771 -0.00771 2.01199 R15 2.02302 0.00331 0.00000 -0.00698 -0.00698 2.01604 A1 1.93248 -0.00203 0.00000 0.00653 0.00647 1.93895 A2 1.90708 -0.00319 0.00000 0.01322 0.01309 1.92017 A3 1.97058 0.00350 0.00000 -0.02425 -0.02425 1.94634 A4 1.86842 0.00098 0.00000 0.00458 0.00449 1.87291 A5 1.91136 -0.00055 0.00000 0.00551 0.00553 1.91689 A6 1.87010 0.00125 0.00000 -0.00442 -0.00435 1.86575 A7 1.89961 -0.00235 0.00000 0.00785 0.00768 1.90730 A8 1.93235 -0.00169 0.00000 0.00542 0.00539 1.93774 A9 1.97417 0.00239 0.00000 -0.02269 -0.02273 1.95144 A10 1.87548 0.00029 0.00000 0.01063 0.01057 1.88606 A11 1.86598 0.00163 0.00000 -0.00618 -0.00619 1.85978 A12 1.91247 -0.00027 0.00000 0.00625 0.00626 1.91873 A13 2.16998 0.00105 0.00000 0.00841 0.00815 2.17813 A14 2.02051 -0.00039 0.00000 0.00221 0.00194 2.02245 A15 2.09189 -0.00062 0.00000 -0.01224 -0.01249 2.07940 A16 2.13014 -0.00055 0.00000 -0.00245 -0.00254 2.12760 A17 2.12680 -0.00011 0.00000 -0.00265 -0.00274 2.12405 A18 2.02617 0.00067 0.00000 0.00480 0.00470 2.03087 A19 2.16962 0.00113 0.00000 0.00837 0.00815 2.17777 A20 2.02118 -0.00048 0.00000 0.00245 0.00222 2.02340 A21 2.09165 -0.00061 0.00000 -0.01222 -0.01244 2.07922 A22 2.13001 -0.00054 0.00000 -0.00242 -0.00249 2.12752 A23 2.12693 -0.00013 0.00000 -0.00255 -0.00262 2.12431 A24 2.02622 0.00067 0.00000 0.00483 0.00476 2.03098 D1 0.27535 0.00135 0.00001 0.23494 0.23495 0.51031 D2 2.33309 -0.00072 0.00001 0.25586 0.25593 2.58902 D3 -1.79589 -0.00060 0.00001 0.25152 0.25158 -1.54431 D4 -1.77838 0.00330 0.00001 0.21740 0.21730 -1.56107 D5 0.27935 0.00123 0.00001 0.23832 0.23829 0.51764 D6 2.43357 0.00134 0.00001 0.23397 0.23393 2.66750 D7 2.42559 0.00166 0.00001 0.22940 0.22940 2.65499 D8 -1.79986 -0.00040 0.00001 0.25032 0.25038 -1.54948 D9 0.35435 -0.00029 0.00001 0.24597 0.24603 0.60037 D10 -2.12271 0.00006 0.00000 0.00670 0.00667 -2.11604 D11 1.06209 -0.00095 0.00000 0.05041 0.05052 1.11261 D12 0.03920 -0.00049 0.00000 0.00206 0.00201 0.04121 D13 -3.05919 -0.00150 0.00000 0.04577 0.04586 -3.01333 D14 2.05997 0.00107 0.00000 0.00790 0.00777 2.06774 D15 -1.03842 0.00006 0.00000 0.05161 0.05162 -0.98680 D16 -2.12491 0.00025 0.00000 0.01185 0.01184 -2.11307 D17 1.05812 -0.00066 0.00000 0.05164 0.05176 1.10988 D18 2.06764 0.00065 0.00000 0.01973 0.01959 2.08723 D19 -1.03251 -0.00026 0.00000 0.05952 0.05951 -0.97300 D20 0.04022 -0.00044 0.00000 0.00735 0.00729 0.04751 D21 -3.05993 -0.00135 0.00000 0.04714 0.04721 -3.01272 D22 -3.07809 -0.00195 0.00000 0.04545 0.04535 -3.03274 D23 0.04951 -0.00107 0.00000 0.01881 0.01871 0.06821 D24 0.01864 -0.00090 0.00000 0.00042 0.00053 0.01917 D25 -3.13695 -0.00001 0.00000 -0.02622 -0.02611 3.12013 D26 -3.07601 -0.00192 0.00000 0.04425 0.04416 -3.03185 D27 0.05760 -0.00138 0.00000 0.02153 0.02144 0.07903 D28 0.02257 -0.00097 0.00000 0.00330 0.00340 0.02597 D29 -3.12701 -0.00044 0.00000 -0.01942 -0.01932 3.13686 Item Value Threshold Converged? Maximum Force 0.006540 0.000450 NO RMS Force 0.002243 0.000300 NO Maximum Displacement 0.497251 0.001800 NO RMS Displacement 0.175367 0.001200 NO Predicted change in Energy=-2.404225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119469 -1.699441 -0.157922 2 6 0 1.683138 -3.129218 0.163983 3 1 0 1.306185 -1.432881 -1.174131 4 1 0 1.603629 -0.966159 0.458769 5 1 0 2.532157 -3.325551 -0.464371 6 1 0 2.001289 -3.195339 1.180059 7 6 0 -0.345643 -1.609967 0.129095 8 6 0 -1.269605 -1.296642 -0.759893 9 1 0 -0.629769 -1.738484 1.152881 10 1 0 -2.287918 -1.150898 -0.485525 11 1 0 -1.028738 -1.139964 -1.787409 12 6 0 0.681271 -4.199544 -0.127011 13 6 0 0.218831 -5.059664 0.761258 14 1 0 0.388247 -4.300183 -1.150958 15 1 0 -0.419538 -5.865604 0.484616 16 1 0 0.487497 -5.000359 1.792012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570225 0.000000 3 H 1.067051 2.193217 0.000000 4 H 1.073509 2.184501 1.724142 0.000000 5 H 2.175737 1.074342 2.364099 2.698348 0.000000 6 H 2.192148 1.066772 3.021860 2.376476 1.732896 7 C 1.495640 2.534816 2.111467 2.079143 3.402523 8 C 2.496456 3.595911 2.612442 3.138444 4.319399 9 H 2.186221 2.874299 3.042416 2.462995 3.889995 10 H 3.466773 4.483848 3.670323 4.008736 5.287976 11 H 2.753732 3.888359 2.431826 3.464806 4.382602 12 C 2.538403 1.494662 3.023475 3.413014 2.074478 13 C 3.598214 2.495507 4.252249 4.331969 3.140190 14 H 2.878309 2.185628 3.010741 3.896677 2.453092 15 H 4.487574 3.465814 5.037717 5.300796 4.008111 16 H 3.885575 2.753398 4.711173 4.392956 3.475181 6 7 8 9 10 6 H 0.000000 7 C 3.020930 0.000000 8 C 4.250555 1.319916 0.000000 9 H 3.007596 1.070225 2.064781 0.000000 10 H 5.034998 2.088285 1.064651 2.403974 0.000000 11 H 4.712908 2.088184 1.066937 3.026996 1.811231 12 C 2.111708 2.797508 3.554335 3.068186 4.270697 13 C 2.613094 3.552277 4.323156 3.450177 4.807984 14 H 3.042405 3.068288 3.452921 3.592538 4.186007 15 H 3.670744 4.271101 4.811116 4.186155 5.163378 16 H 2.433957 3.867062 4.828783 3.506650 5.263882 11 12 13 14 15 11 H 0.000000 12 C 3.878412 0.000000 13 C 4.839027 1.320106 0.000000 14 H 3.521349 1.069794 2.064482 0.000000 15 H 5.278721 2.088450 1.064700 2.403782 0.000000 16 H 5.478492 2.088421 1.066842 3.026743 1.811256 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 -0.785255 1.122402 0.042877 2 6 0 0.782770 1.121753 -0.040227 3 1 0 -1.219328 1.393337 -0.893484 4 1 0 -1.114518 1.842427 0.767840 5 1 0 1.099363 1.838935 -0.774821 6 1 0 1.215752 1.394017 0.895936 7 6 0 -1.311950 -0.207275 0.480473 8 6 0 -2.149545 -0.952140 -0.216514 9 1 0 -1.034604 -0.518107 1.466294 10 1 0 -2.571531 -1.845585 0.179925 11 1 0 -2.468515 -0.671203 -1.195128 12 6 0 1.314897 -0.203383 -0.481669 13 6 0 2.151952 -0.948852 0.215678 14 1 0 1.038737 -0.513528 -1.467571 15 1 0 2.579049 -1.838782 -0.183319 16 1 0 2.458376 -0.676539 1.200616 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6949800 2.3265616 1.8554662 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 220.8675701387 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) = -231.685273772 A.U. after 12 cycles Convg = 0.6180D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002281250 -0.012311485 0.007932815 2 6 -0.008508009 0.009099042 -0.009690433 3 1 0.002459908 -0.000324540 -0.012487500 4 1 0.009382937 0.003941857 0.004438860 5 1 0.010061261 0.002952792 -0.002534606 6 1 0.002439520 0.001506416 0.012100463 7 6 -0.012209174 0.010894434 -0.004608341 8 6 0.008718624 -0.000490701 0.006861882 9 1 -0.000782432 -0.002986905 0.004049692 10 1 -0.006890562 -0.002367255 0.001366813 11 1 0.001392682 0.001126146 -0.005892041 12 6 -0.002824216 -0.015896230 0.005415657 13 6 0.005547136 0.006760816 -0.006958634 14 1 -0.002185234 0.001288709 -0.004453231 15 1 -0.006596744 -0.002982120 -0.001396030 16 1 0.002275552 -0.000210977 0.005854633 ------------------------------------------------------------------- Cartesian Forces: Max 0.015896230 RMS 0.006600729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012241876 RMS 0.004240474 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 10 8 12 11 DE= 1.14D-04 DEPred=-2.40D-04 R=-4.76D-01 Trust test=-4.76D-01 RLast= 7.38D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00237 0.00292 0.01420 0.01872 Eigenvalues --- 0.03069 0.03073 0.03384 0.04167 0.04186 Eigenvalues --- 0.04578 0.05435 0.05932 0.08980 0.09259 Eigenvalues --- 0.12705 0.13069 0.14909 0.15965 0.15998 Eigenvalues --- 0.16000 0.16000 0.16011 0.20774 0.21963 Eigenvalues --- 0.22009 0.24844 0.28510 0.28905 0.31294 Eigenvalues --- 0.31346 0.31350 0.33221 0.33872 0.33875 Eigenvalues --- 0.33875 0.33877 0.33905 0.44309 0.59396 Eigenvalues --- 0.60485 174.49461 RFO step: Lambda=-9.40961767D-06 EMin= 1.34324443D-03 Quartic linear search produced a step of -0.58519. Iteration 1 RMS(Cart)= 0.10622102 RMS(Int)= 0.00418819 Iteration 2 RMS(Cart)= 0.00689405 RMS(Int)= 0.00002573 Iteration 3 RMS(Cart)= 0.00001834 RMS(Int)= 0.00002424 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96730 -0.00256 -0.00211 0.00133 -0.00078 2.96652 R2 2.01643 0.01224 0.00792 0.00026 0.00819 2.02462 R3 2.02864 0.00947 0.00624 -0.00038 0.00586 2.03450 R4 2.82635 0.01028 0.01051 -0.00111 0.00940 2.83575 R5 2.03021 0.00889 0.00611 -0.00053 0.00558 2.03580 R6 2.01591 0.01216 0.00827 0.00022 0.00849 2.02440 R7 2.82450 0.01074 0.01063 -0.00100 0.00963 2.83414 R8 2.49428 -0.00424 -0.00134 0.00008 -0.00126 2.49302 R9 2.02243 0.00444 0.00252 0.00021 0.00274 2.02517 R10 2.01190 0.00662 0.00453 0.00011 0.00465 2.01654 R11 2.01622 0.00615 0.00406 0.00026 0.00432 2.02054 R12 2.49464 -0.00444 -0.00140 0.00007 -0.00134 2.49330 R13 2.02162 0.00474 0.00266 0.00023 0.00290 2.02451 R14 2.01199 0.00658 0.00451 0.00012 0.00463 2.01662 R15 2.01604 0.00622 0.00408 0.00026 0.00435 2.02039 A1 1.93895 -0.00364 -0.00379 0.00005 -0.00372 1.93522 A2 1.92017 -0.00556 -0.00766 -0.00146 -0.00910 1.91107 A3 1.94634 0.00730 0.01419 -0.00009 0.01410 1.96044 A4 1.87291 0.00187 -0.00263 -0.00008 -0.00269 1.87022 A5 1.91689 -0.00122 -0.00324 0.00059 -0.00265 1.91424 A6 1.86575 0.00120 0.00255 0.00101 0.00356 1.86931 A7 1.90730 -0.00408 -0.00450 -0.00137 -0.00583 1.90146 A8 1.93774 -0.00302 -0.00315 -0.00004 -0.00319 1.93455 A9 1.95144 0.00544 0.01330 -0.00018 0.01313 1.96457 A10 1.88606 0.00061 -0.00619 0.00006 -0.00612 1.87994 A11 1.85978 0.00184 0.00362 0.00103 0.00467 1.86445 A12 1.91873 -0.00077 -0.00367 0.00053 -0.00314 1.91560 A13 2.17813 0.00023 -0.00477 0.00121 -0.00350 2.17463 A14 2.02245 -0.00064 -0.00113 0.00008 -0.00099 2.02147 A15 2.07940 0.00058 0.00731 -0.00128 0.00609 2.08549 A16 2.12760 -0.00024 0.00149 -0.00095 0.00058 2.12818 A17 2.12405 0.00020 0.00161 -0.00003 0.00161 2.12567 A18 2.03087 0.00013 -0.00275 0.00087 -0.00184 2.02903 A19 2.17777 0.00029 -0.00477 0.00125 -0.00348 2.17429 A20 2.02340 -0.00075 -0.00130 0.00005 -0.00120 2.02220 A21 2.07922 0.00060 0.00728 -0.00123 0.00609 2.08530 A22 2.12752 -0.00024 0.00146 -0.00091 0.00057 2.12809 A23 2.12431 0.00016 0.00153 -0.00003 0.00153 2.12584 A24 2.03098 0.00013 -0.00279 0.00087 -0.00189 2.02909 D1 0.51031 0.00168 -0.13749 -0.00580 -0.14330 0.36701 D2 2.58902 -0.00201 -0.14977 -0.00663 -0.15641 2.43261 D3 -1.54431 -0.00129 -0.14722 -0.00610 -0.15332 -1.69764 D4 -1.56107 0.00520 -0.12716 -0.00481 -0.13196 -1.69303 D5 0.51764 0.00151 -0.13944 -0.00563 -0.14507 0.37257 D6 2.66750 0.00222 -0.13689 -0.00510 -0.14198 2.52551 D7 2.65499 0.00271 -0.13424 -0.00507 -0.13932 2.51567 D8 -1.54948 -0.00099 -0.14652 -0.00590 -0.15243 -1.70190 D9 0.60037 -0.00027 -0.14397 -0.00537 -0.14934 0.45103 D10 -2.11604 0.00008 -0.00391 -0.00522 -0.00911 -2.12515 D11 1.11261 -0.00216 -0.02957 -0.00534 -0.03493 1.07768 D12 0.04121 -0.00037 -0.00118 -0.00479 -0.00595 0.03526 D13 -3.01333 -0.00261 -0.02684 -0.00491 -0.03177 -3.04510 D14 2.06774 0.00187 -0.00455 -0.00402 -0.00854 2.05920 D15 -0.98680 -0.00037 -0.03021 -0.00414 -0.03436 -1.02116 D16 -2.11307 0.00034 -0.00693 -0.00392 -0.01084 -2.12391 D17 1.10988 -0.00167 -0.03029 -0.00475 -0.03507 1.07482 D18 2.08723 0.00107 -0.01147 -0.00279 -0.01423 2.07301 D19 -0.97300 -0.00094 -0.03483 -0.00362 -0.03845 -1.01145 D20 0.04751 -0.00027 -0.00427 -0.00371 -0.00796 0.03955 D21 -3.01272 -0.00228 -0.02763 -0.00454 -0.03219 -3.04490 D22 -3.03274 -0.00397 -0.02654 -0.00078 -0.02728 -3.06002 D23 0.06821 -0.00132 -0.01095 -0.00387 -0.01479 0.05343 D24 0.01917 -0.00172 -0.00031 -0.00058 -0.00092 0.01824 D25 3.12013 0.00093 0.01528 -0.00368 0.01157 3.13169 D26 -3.03185 -0.00385 -0.02584 -0.00171 -0.02753 -3.05938 D27 0.07903 -0.00179 -0.01254 -0.00475 -0.01727 0.06177 D28 0.02597 -0.00184 -0.00199 -0.00080 -0.00282 0.02315 D29 3.13686 0.00022 0.01131 -0.00383 0.00744 -3.13888 Item Value Threshold Converged? Maximum Force 0.012242 0.000450 NO RMS Force 0.004240 0.000300 NO Maximum Displacement 0.307776 0.001800 NO RMS Displacement 0.107378 0.001200 NO Predicted change in Energy=-1.198830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104548 -1.698074 -0.121565 2 6 0 1.673332 -3.139914 0.127220 3 1 0 1.343951 -1.358271 -1.109028 4 1 0 1.557826 -1.008711 0.570103 5 1 0 2.470567 -3.327012 -0.572766 6 1 0 2.080166 -3.224012 1.114653 7 6 0 -0.379062 -1.625898 0.091824 8 6 0 -1.249447 -1.241397 -0.821965 9 1 0 -0.720112 -1.856581 1.081245 10 1 0 -2.288456 -1.135805 -0.602800 11 1 0 -0.948521 -0.993705 -1.817619 12 6 0 0.644854 -4.209624 -0.090111 13 6 0 0.271508 -5.085967 0.822822 14 1 0 0.239636 -4.274195 -1.079742 15 1 0 -0.410654 -5.876092 0.601085 16 1 0 0.650365 -5.054638 1.822098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569813 0.000000 3 H 1.071383 2.193411 0.000000 4 H 1.076609 2.179796 1.728414 0.000000 5 H 2.173253 1.077297 2.330832 2.741124 0.000000 6 H 2.192841 1.071265 2.994621 2.340284 1.735052 7 C 1.500614 2.550651 2.117179 2.088350 3.384650 8 C 2.498081 3.612196 2.611853 3.142098 4.272048 9 H 2.191178 2.878486 3.050568 2.483778 3.883085 10 H 3.472781 4.499461 3.674254 4.023150 5.239331 11 H 2.754601 3.906755 2.427023 3.461679 4.322516 12 C 2.553467 1.499760 3.107595 3.393412 2.084512 13 C 3.614366 2.497217 4.333347 4.282814 3.142841 14 H 2.881419 2.190625 3.118169 3.888830 2.476133 15 H 4.502654 3.471918 5.139438 5.250454 4.022085 16 H 3.905206 2.754132 4.768196 4.331339 3.468891 6 7 8 9 10 6 H 0.000000 7 C 3.106115 0.000000 8 C 4.332156 1.319251 0.000000 9 H 3.116495 1.071673 2.069023 0.000000 10 H 5.137617 2.090091 1.067110 2.411478 0.000000 11 H 4.769217 2.090437 1.069221 3.033173 1.814223 12 C 2.117312 2.785165 3.596437 2.961759 4.279663 13 C 2.612142 3.595785 4.449646 3.388071 4.918291 14 H 3.050542 2.961221 3.388463 3.381691 4.058105 15 H 3.674434 4.280712 4.920269 4.059900 5.238874 16 H 2.428169 3.976157 5.014097 3.557336 5.465716 11 12 13 14 15 11 H 0.000000 12 C 3.983123 0.000000 13 C 5.020658 1.319397 0.000000 14 H 3.566202 1.071326 2.068752 0.000000 15 H 5.475138 2.090206 1.067150 2.411250 0.000000 16 H 5.682883 2.090603 1.069143 3.032897 1.814227 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 -0.779896 1.111707 0.097561 2 6 0 0.777908 1.110928 -0.096244 3 1 0 -1.274613 1.458155 -0.787364 4 1 0 -1.042625 1.787431 0.893462 5 1 0 1.030776 1.782784 -0.899510 6 1 0 1.272163 1.459467 0.787974 7 6 0 -1.308046 -0.241256 0.474908 8 6 0 -2.213533 -0.910380 -0.212689 9 1 0 -0.946090 -0.642119 1.400532 10 1 0 -2.613107 -1.837581 0.132796 11 1 0 -2.606571 -0.540586 -1.135732 12 6 0 1.309884 -0.239007 -0.475660 13 6 0 2.215751 -0.907334 0.212492 14 1 0 0.948365 -0.640696 -1.400695 15 1 0 2.618937 -1.832430 -0.134565 16 1 0 2.600356 -0.542369 1.140903 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8810915 2.2531682 1.8185784 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 220.2052498256 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) = -231.685464917 A.U. after 12 cycles Convg = 0.3784D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002671603 -0.008091039 0.005007082 2 6 -0.006320558 0.005330542 -0.006279592 3 1 0.001953398 0.000144404 -0.008997500 4 1 0.007059928 0.002722380 0.003591099 5 1 0.007512127 0.002400932 -0.002165938 6 1 0.002112376 0.000944645 0.008594391 7 6 -0.008383307 0.007894889 -0.003477157 8 6 0.005877298 -0.000938499 0.005493802 9 1 -0.000783936 -0.002156934 0.002402719 10 1 -0.004924723 -0.001859235 0.000678693 11 1 0.001407912 0.001222991 -0.003945110 12 6 -0.001732571 -0.011240187 0.004217576 13 6 0.003245296 0.005058885 -0.005529564 14 1 -0.001773289 0.000781529 -0.002765114 15 1 -0.004821307 -0.002012338 -0.000695432 16 1 0.002242957 -0.000202966 0.003870045 ------------------------------------------------------------------- Cartesian Forces: Max 0.011240187 RMS 0.004672918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008775024 RMS 0.003042231 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 9 10 8 12 11 13 DE= -7.68D-05 DEPred=-1.20D-04 R= 6.40D-01 SS= 1.41D+00 RLast= 2.88D-01 DXNew= 1.0607D-01 8.6377D-01 Trust test= 6.40D-01 RLast= 2.88D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00237 0.00288 0.01421 0.01879 Eigenvalues --- 0.03069 0.03071 0.03543 0.04094 0.04359 Eigenvalues --- 0.04867 0.05432 0.05911 0.09284 0.10046 Eigenvalues --- 0.12793 0.13417 0.15485 0.15981 0.16000 Eigenvalues --- 0.16000 0.16003 0.16027 0.21615 0.21972 Eigenvalues --- 0.22007 0.24902 0.28521 0.29046 0.31264 Eigenvalues --- 0.31348 0.31355 0.33271 0.33874 0.33875 Eigenvalues --- 0.33875 0.33877 0.33922 0.40953 0.59244 Eigenvalues --- 0.60484 128.97530 RFO step: Lambda=-6.48777879D-06 EMin= 1.03364901D-03 Quartic linear search produced a step of 0.01478. Iteration 1 RMS(Cart)= 0.00591589 RMS(Int)= 0.00001240 Iteration 2 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96652 -0.00093 0.00004 -0.00149 -0.00144 2.96507 R2 2.02462 0.00878 -0.00008 -0.00040 -0.00048 2.02414 R3 2.03450 0.00702 -0.00007 -0.00016 -0.00023 2.03426 R4 2.83575 0.00709 -0.00013 -0.00013 -0.00025 2.83550 R5 2.03580 0.00655 -0.00007 -0.00012 -0.00019 2.03560 R6 2.02440 0.00865 -0.00008 -0.00039 -0.00047 2.02393 R7 2.83414 0.00751 -0.00013 -0.00019 -0.00031 2.83382 R8 2.49302 -0.00356 0.00002 0.00009 0.00011 2.49313 R9 2.02517 0.00293 -0.00002 -0.00014 -0.00016 2.02501 R10 2.01654 0.00475 -0.00005 -0.00022 -0.00027 2.01628 R11 2.02054 0.00435 -0.00004 -0.00015 -0.00019 2.02034 R12 2.49330 -0.00371 0.00002 0.00010 0.00011 2.49341 R13 2.02451 0.00318 -0.00002 -0.00014 -0.00017 2.02435 R14 2.01662 0.00472 -0.00005 -0.00022 -0.00027 2.01635 R15 2.02039 0.00441 -0.00004 -0.00016 -0.00020 2.02019 A1 1.93522 -0.00272 0.00004 0.00104 0.00108 1.93630 A2 1.91107 -0.00405 0.00006 0.00037 0.00043 1.91150 A3 1.96044 0.00508 -0.00015 -0.00100 -0.00115 1.95929 A4 1.87022 0.00133 0.00003 -0.00023 -0.00020 1.87001 A5 1.91424 -0.00082 0.00004 0.00050 0.00055 1.91478 A6 1.86931 0.00113 -0.00001 -0.00071 -0.00072 1.86859 A7 1.90146 -0.00295 0.00003 0.00021 0.00023 1.90170 A8 1.93455 -0.00225 0.00003 0.00108 0.00111 1.93566 A9 1.96457 0.00365 -0.00014 -0.00096 -0.00110 1.96347 A10 1.87994 0.00040 0.00007 -0.00010 -0.00003 1.87990 A11 1.86445 0.00162 -0.00002 -0.00081 -0.00083 1.86362 A12 1.91560 -0.00047 0.00005 0.00053 0.00058 1.91617 A13 2.17463 0.00043 0.00007 -0.00022 -0.00015 2.17448 A14 2.02147 -0.00045 0.00001 0.00004 0.00005 2.02151 A15 2.08549 0.00010 -0.00009 0.00016 0.00007 2.08556 A16 2.12818 -0.00032 -0.00003 0.00014 0.00011 2.12829 A17 2.12567 0.00002 -0.00002 0.00004 0.00003 2.12569 A18 2.02903 0.00034 0.00004 -0.00018 -0.00014 2.02888 A19 2.17429 0.00050 0.00007 -0.00024 -0.00017 2.17412 A20 2.02220 -0.00054 0.00002 0.00005 0.00007 2.02227 A21 2.08530 0.00011 -0.00009 0.00015 0.00005 2.08536 A22 2.12809 -0.00031 -0.00003 0.00014 0.00011 2.12820 A23 2.12584 0.00000 -0.00002 0.00004 0.00003 2.12587 A24 2.02909 0.00034 0.00004 -0.00018 -0.00014 2.02895 D1 0.36701 0.00152 0.00135 0.00655 0.00791 0.37491 D2 2.43261 -0.00116 0.00147 0.00720 0.00868 2.44129 D3 -1.69764 -0.00080 0.00145 0.00801 0.00946 -1.68818 D4 -1.69303 0.00405 0.00126 0.00598 0.00724 -1.68580 D5 0.37257 0.00137 0.00138 0.00663 0.00801 0.38058 D6 2.52551 0.00173 0.00136 0.00743 0.00879 2.53430 D7 2.51567 0.00212 0.00133 0.00725 0.00858 2.52425 D8 -1.70190 -0.00056 0.00145 0.00790 0.00935 -1.69256 D9 0.45103 -0.00020 0.00143 0.00870 0.01013 0.46116 D10 -2.12515 0.00014 -0.00004 -0.00151 -0.00155 -2.12670 D11 1.07768 -0.00139 0.00023 -0.00114 -0.00091 1.07676 D12 0.03526 -0.00039 -0.00006 -0.00051 -0.00057 0.03469 D13 -3.04510 -0.00192 0.00021 -0.00015 0.00006 -3.04504 D14 2.05920 0.00138 -0.00001 -0.00091 -0.00092 2.05828 D15 -1.02116 -0.00016 0.00026 -0.00054 -0.00029 -1.02145 D16 -2.12391 0.00034 0.00001 -0.00272 -0.00270 -2.12662 D17 1.07482 -0.00102 0.00025 -0.00196 -0.00171 1.07310 D18 2.07301 0.00079 0.00008 -0.00189 -0.00181 2.07119 D19 -1.01145 -0.00057 0.00031 -0.00113 -0.00082 -1.01227 D20 0.03955 -0.00033 -0.00001 -0.00161 -0.00162 0.03794 D21 -3.04490 -0.00169 0.00022 -0.00085 -0.00063 -3.04553 D22 -3.06002 -0.00279 0.00027 0.00119 0.00146 -3.05857 D23 0.05343 -0.00101 0.00006 0.00133 0.00138 0.05481 D24 0.01824 -0.00122 -0.00001 0.00081 0.00080 0.01905 D25 3.13169 0.00056 -0.00021 0.00094 0.00073 3.13242 D26 -3.05938 -0.00269 0.00025 0.00158 0.00182 -3.05755 D27 0.06177 -0.00137 0.00006 0.00159 0.00165 0.06342 D28 0.02315 -0.00130 0.00001 0.00079 0.00080 0.02396 D29 -3.13888 0.00002 -0.00018 0.00080 0.00063 -3.13826 Item Value Threshold Converged? Maximum Force 0.008775 0.000450 NO RMS Force 0.003042 0.000300 NO Maximum Displacement 0.014674 0.001800 NO RMS Displacement 0.005912 0.001200 NO Predicted change in Energy=-3.293923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105645 -1.698478 -0.124377 2 6 0 1.673573 -3.138803 0.130257 3 1 0 1.342177 -1.363067 -1.113758 4 1 0 1.560498 -1.005794 0.562730 5 1 0 2.474102 -3.327387 -0.565399 6 1 0 2.075330 -3.221800 1.119588 7 6 0 -0.377096 -1.625400 0.093754 8 6 0 -1.250443 -1.244171 -0.818663 9 1 0 -0.714774 -1.851774 1.085231 10 1 0 -2.288403 -1.136354 -0.596323 11 1 0 -0.952952 -1.001436 -1.816458 12 6 0 0.646143 -4.208308 -0.091847 13 6 0 0.269061 -5.084972 0.819324 14 1 0 0.245806 -4.273137 -1.083349 15 1 0 -0.410767 -5.875980 0.594273 16 1 0 0.642600 -5.053037 1.820470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569050 0.000000 3 H 1.071131 2.193315 0.000000 4 H 1.076484 2.179345 1.727981 0.000000 5 H 2.172676 1.077195 2.332489 2.738091 0.000000 6 H 2.192772 1.071015 2.996704 2.342184 1.734747 7 C 1.500480 2.548914 2.117263 2.087611 3.385347 8 C 2.497915 3.611087 2.612068 3.141092 4.275064 9 H 2.191022 2.876217 3.050481 2.483053 3.882132 10 H 3.472503 4.498330 3.674268 4.021751 5.242426 11 H 2.754419 3.905978 2.427382 3.460922 4.326649 12 C 2.551754 1.499594 3.102283 3.394202 2.083677 13 C 3.613695 2.497007 4.329083 4.286414 3.141460 14 H 2.878858 2.190450 3.109898 3.887612 2.475484 15 H 4.501942 3.471588 5.133864 5.254102 4.020278 16 H 3.905113 2.753910 4.766024 4.336430 3.467656 6 7 8 9 10 6 H 0.000000 7 C 3.100842 0.000000 8 C 4.327655 1.319309 0.000000 9 H 3.108510 1.071587 2.069042 0.000000 10 H 5.131822 2.090088 1.066967 2.411588 0.000000 11 H 4.766641 2.090419 1.069120 3.033085 1.813935 12 C 2.117391 2.784399 3.593245 2.964939 4.278195 13 C 2.612312 3.593412 4.443383 3.390017 4.912867 14 H 3.050475 2.963797 3.388725 3.389463 4.061874 15 H 3.674412 4.280080 4.914783 4.065427 5.235178 16 H 2.428452 3.971149 5.005606 3.554030 5.456379 11 12 13 14 15 11 H 0.000000 12 C 3.976860 0.000000 13 C 5.011580 1.319456 0.000000 14 H 3.560688 1.071237 2.068764 0.000000 15 H 5.465049 2.090203 1.067009 2.411350 0.000000 16 H 5.673491 2.090583 1.069039 3.032797 1.813940 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 -0.780091 1.112388 0.093625 2 6 0 0.777873 1.111460 -0.092554 3 1 0 -1.271589 1.454334 -0.794533 4 1 0 -1.047335 1.790928 0.885447 5 1 0 1.035173 1.785700 -0.892270 6 1 0 1.268988 1.455899 0.794713 7 6 0 -1.307687 -0.239396 0.475420 8 6 0 -2.210184 -0.912683 -0.212154 9 1 0 -0.948697 -0.635324 1.404217 10 1 0 -2.610761 -1.838049 0.136639 11 1 0 -2.599724 -0.548122 -1.138637 12 6 0 1.309186 -0.237465 -0.475819 13 6 0 2.212909 -0.909179 0.211966 14 1 0 0.950038 -0.634924 -1.403498 15 1 0 2.617197 -1.832471 -0.138164 16 1 0 2.594676 -0.548720 1.143184 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8730360 2.2574253 1.8207360 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 220.2599626040 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) = -231.685470679 A.U. after 9 cycles Convg = 0.5949D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002782911 -0.008003214 0.005394629 2 6 -0.006314423 0.005226454 -0.006686798 3 1 0.001951107 0.000067493 -0.009215142 4 1 0.007196909 0.002800915 0.003622843 5 1 0.007664448 0.002429610 -0.002167511 6 1 0.002070644 0.000995390 0.008804316 7 6 -0.008536718 0.008070243 -0.003695407 8 6 0.005987516 -0.000959901 0.005588389 9 1 -0.000793417 -0.002144951 0.002488170 10 1 -0.005041474 -0.001899658 0.000726835 11 1 0.001439472 0.001260072 -0.004013384 12 6 -0.001726624 -0.011498913 0.004423722 13 6 0.003304044 0.005152688 -0.005625807 14 1 -0.001772855 0.000772005 -0.002846722 15 1 -0.004938237 -0.002059320 -0.000740511 16 1 0.002292518 -0.000208913 0.003942378 ------------------------------------------------------------------- Cartesian Forces: Max 0.011498913 RMS 0.004770985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008963813 RMS 0.003113483 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 8 12 11 13 14 DE= -5.76D-06 DEPred=-3.29D-06 R= 1.75D+00 SS= 1.41D+00 RLast= 2.70D-02 DXNew= 1.7838D-01 8.0997D-02 Trust test= 1.75D+00 RLast= 2.70D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 0 -1 -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00238 0.00289 0.01424 0.01901 Eigenvalues --- 0.03069 0.03079 0.03505 0.04101 0.04472 Eigenvalues --- 0.04803 0.05431 0.05887 0.09274 0.10034 Eigenvalues --- 0.12789 0.13487 0.15353 0.15979 0.15990 Eigenvalues --- 0.16000 0.16000 0.16032 0.21277 0.21988 Eigenvalues --- 0.22007 0.24954 0.28499 0.28616 0.31211 Eigenvalues --- 0.31345 0.31351 0.32592 0.33874 0.33875 Eigenvalues --- 0.33875 0.33904 0.33928 0.34984 0.58818 Eigenvalues --- 0.60482 32.04019 RFO step: Lambda=-2.63161869D-05 EMin= 1.05933626D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00737340 RMS(Int)= 0.00001897 Iteration 2 RMS(Cart)= 0.00005046 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96507 -0.00068 -0.00289 -0.00232 -0.00521 2.95987 R2 2.02414 0.00896 -0.00095 0.00066 -0.00030 2.02385 R3 2.03426 0.00716 -0.00047 0.00081 0.00034 2.03460 R4 2.83550 0.00723 -0.00051 0.00067 0.00016 2.83566 R5 2.03560 0.00667 -0.00039 0.00080 0.00041 2.03601 R6 2.02393 0.00883 -0.00095 0.00068 -0.00026 2.02366 R7 2.83382 0.00767 -0.00063 0.00069 0.00007 2.83389 R8 2.49313 -0.00363 0.00022 -0.00005 0.00017 2.49330 R9 2.02501 0.00301 -0.00033 0.00027 -0.00006 2.02495 R10 2.01628 0.00486 -0.00054 0.00037 -0.00016 2.01611 R11 2.02034 0.00443 -0.00038 0.00035 -0.00003 2.02031 R12 2.49341 -0.00378 0.00022 -0.00007 0.00016 2.49357 R13 2.02435 0.00325 -0.00034 0.00028 -0.00006 2.02429 R14 2.01635 0.00483 -0.00053 0.00037 -0.00016 2.01619 R15 2.02019 0.00449 -0.00039 0.00036 -0.00004 2.02015 A1 1.93630 -0.00285 0.00215 -0.00037 0.00179 1.93809 A2 1.91150 -0.00414 0.00086 -0.00039 0.00048 1.91198 A3 1.95929 0.00533 -0.00231 0.00003 -0.00228 1.95700 A4 1.87001 0.00139 -0.00041 -0.00042 -0.00083 1.86919 A5 1.91478 -0.00090 0.00109 0.00053 0.00163 1.91641 A6 1.86859 0.00111 -0.00144 0.00062 -0.00082 1.86777 A7 1.90170 -0.00301 0.00047 -0.00002 0.00044 1.90214 A8 1.93566 -0.00238 0.00222 -0.00036 0.00186 1.93752 A9 1.96347 0.00388 -0.00220 -0.00004 -0.00224 1.96123 A10 1.87990 0.00044 -0.00006 -0.00073 -0.00080 1.87911 A11 1.86362 0.00161 -0.00166 0.00071 -0.00096 1.86267 A12 1.91617 -0.00054 0.00115 0.00046 0.00161 1.91779 A13 2.17448 0.00050 -0.00029 0.00000 -0.00030 2.17419 A14 2.02151 -0.00049 0.00010 -0.00027 -0.00017 2.02134 A15 2.08556 0.00007 0.00013 0.00034 0.00047 2.08603 A16 2.12829 -0.00032 0.00023 -0.00007 0.00016 2.12845 A17 2.12569 0.00001 0.00005 0.00013 0.00019 2.12588 A18 2.02888 0.00036 -0.00028 -0.00004 -0.00033 2.02855 A19 2.17412 0.00057 -0.00034 -0.00001 -0.00035 2.17377 A20 2.02227 -0.00058 0.00014 -0.00030 -0.00016 2.02211 A21 2.08536 0.00008 0.00011 0.00038 0.00049 2.08585 A22 2.12820 -0.00032 0.00022 -0.00005 0.00017 2.12836 A23 2.12587 -0.00002 0.00005 0.00013 0.00018 2.12605 A24 2.02895 0.00036 -0.00028 -0.00005 -0.00033 2.02862 D1 0.37491 0.00157 0.01581 -0.00673 0.00909 0.38400 D2 2.44129 -0.00118 0.01735 -0.00786 0.00950 2.45079 D3 -1.68818 -0.00084 0.01892 -0.00757 0.01136 -1.67682 D4 -1.68580 0.00416 0.01447 -0.00575 0.00872 -1.67708 D5 0.38058 0.00141 0.01601 -0.00688 0.00913 0.38971 D6 2.53430 0.00176 0.01758 -0.00659 0.01099 2.54529 D7 2.52425 0.00216 0.01716 -0.00629 0.01087 2.53512 D8 -1.69256 -0.00059 0.01870 -0.00742 0.01128 -1.68128 D9 0.46116 -0.00025 0.02026 -0.00713 0.01314 0.47430 D10 -2.12670 0.00016 -0.00309 -0.00196 -0.00505 -2.13175 D11 1.07676 -0.00139 -0.00183 -0.00324 -0.00506 1.07170 D12 0.03469 -0.00041 -0.00114 -0.00202 -0.00316 0.03153 D13 -3.04504 -0.00196 0.00013 -0.00330 -0.00317 -3.04821 D14 2.05828 0.00138 -0.00185 -0.00190 -0.00375 2.05453 D15 -1.02145 -0.00017 -0.00058 -0.00318 -0.00376 -1.02521 D16 -2.12662 0.00038 -0.00540 -0.00047 -0.00587 -2.13249 D17 1.07310 -0.00101 -0.00343 -0.00202 -0.00545 1.06765 D18 2.07119 0.00079 -0.00363 -0.00087 -0.00450 2.06669 D19 -1.01227 -0.00060 -0.00165 -0.00243 -0.00408 -1.01635 D20 0.03794 -0.00034 -0.00323 -0.00063 -0.00386 0.03408 D21 -3.04553 -0.00173 -0.00125 -0.00219 -0.00344 -3.04897 D22 -3.05857 -0.00285 0.00292 -0.00123 0.00169 -3.05688 D23 0.05481 -0.00106 0.00277 -0.00027 0.00250 0.05731 D24 0.01905 -0.00126 0.00161 0.00007 0.00168 0.02072 D25 3.13242 0.00053 0.00146 0.00103 0.00248 3.13491 D26 -3.05755 -0.00275 0.00365 -0.00154 0.00211 -3.05544 D27 0.06342 -0.00141 0.00330 -0.00031 0.00299 0.06641 D28 0.02396 -0.00134 0.00160 0.00005 0.00165 0.02561 D29 -3.13826 0.00000 0.00125 0.00128 0.00254 -3.13572 Item Value Threshold Converged? Maximum Force 0.008964 0.000450 NO RMS Force 0.003113 0.000300 NO Maximum Displacement 0.018901 0.001800 NO RMS Displacement 0.007366 0.001200 NO Predicted change in Energy=-1.862958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107505 -1.699943 -0.128570 2 6 0 1.673709 -3.136413 0.134581 3 1 0 1.341189 -1.370189 -1.120356 4 1 0 1.564047 -1.002369 0.552729 5 1 0 2.478802 -3.327645 -0.555397 6 1 0 2.069536 -3.217391 1.126315 7 6 0 -0.374419 -1.626689 0.095556 8 6 0 -1.251413 -1.247801 -0.814461 9 1 0 -0.707733 -1.850776 1.088993 10 1 0 -2.288230 -1.138096 -0.588163 11 1 0 -0.958330 -1.009592 -1.814631 12 6 0 0.646866 -4.205268 -0.093528 13 6 0 0.266020 -5.083169 0.815002 14 1 0 0.251028 -4.268489 -1.086905 15 1 0 -0.411536 -5.874850 0.585909 16 1 0 0.633458 -5.051217 1.818381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566295 0.000000 3 H 1.070975 2.192027 0.000000 4 H 1.076665 2.177388 1.727475 0.000000 5 H 2.170726 1.077410 2.333447 2.733428 0.000000 6 H 2.191549 1.070875 2.998362 2.343255 1.734304 7 C 1.500565 2.544723 2.118383 2.087207 3.384945 8 C 2.497874 3.608860 2.613453 3.139468 4.278711 9 H 2.190958 2.869674 3.051274 2.483618 3.878036 10 H 3.472450 4.495841 3.675565 4.019961 5.245931 11 H 2.754462 3.905179 2.428958 3.459311 4.332772 12 C 2.547561 1.499630 3.094209 3.393733 2.083154 13 C 3.611737 2.496882 4.322941 4.290290 3.139468 14 H 2.872174 2.190352 3.096726 3.883291 2.476017 15 H 4.499756 3.471452 5.125949 5.257860 4.018069 16 H 3.904660 2.753866 4.763090 4.342929 3.465662 6 7 8 9 10 6 H 0.000000 7 C 3.092848 0.000000 8 C 4.321412 1.319396 0.000000 9 H 3.095521 1.071556 2.069373 0.000000 10 H 5.123771 2.090184 1.066881 2.412206 0.000000 11 H 4.763561 2.090592 1.069103 3.033385 1.813662 12 C 2.118468 2.779899 3.587453 2.962588 4.273991 13 C 2.613563 3.588177 4.434839 3.386980 4.904760 14 H 3.051248 2.961165 3.384687 3.391031 4.061519 15 H 3.675573 4.276528 4.906731 4.066201 5.228505 16 H 2.429854 3.963752 4.995054 3.545930 5.444284 11 12 13 14 15 11 H 0.000000 12 C 3.968777 0.000000 13 C 5.000803 1.319539 0.000000 14 H 3.551414 1.071206 2.069101 0.000000 15 H 5.452734 2.090300 1.066922 2.411990 0.000000 16 H 5.662799 2.090743 1.069019 3.033085 1.813662 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 -0.779380 1.113376 0.088310 2 6 0 0.777030 1.112320 -0.087382 3 1 0 -1.266864 1.450468 -0.803718 4 1 0 -1.052615 1.795355 0.875365 5 1 0 1.040433 1.789758 -0.882687 6 1 0 1.264255 1.452113 0.803643 7 6 0 -1.305399 -0.237553 0.475596 8 6 0 -2.205897 -0.915207 -0.210476 9 1 0 -0.947028 -0.628458 1.406722 10 1 0 -2.606873 -1.838787 0.142303 11 1 0 -2.592948 -0.556536 -1.140276 12 6 0 1.306639 -0.235849 -0.475768 13 6 0 2.208935 -0.911404 0.210284 14 1 0 0.947812 -0.628658 -1.405514 15 1 0 2.613799 -1.832859 -0.143736 16 1 0 2.588461 -0.556486 1.144519 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8644491 2.2650732 1.8245963 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 220.3768584574 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) = -231.685500001 A.U. after 9 cycles Convg = 0.6343D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003042891 -0.007085414 0.006000822 2 6 -0.005838899 0.004397794 -0.007299497 3 1 0.001791584 -0.000054047 -0.009399146 4 1 0.007194034 0.002822952 0.003522010 5 1 0.007661611 0.002419608 -0.002041763 6 1 0.001872608 0.000980642 0.008978263 7 6 -0.008626803 0.008429458 -0.004060865 8 6 0.006045127 -0.001032932 0.005667189 9 1 -0.000789451 -0.002040946 0.002532773 10 1 -0.005122974 -0.001965355 0.000775227 11 1 0.001483624 0.001342682 -0.003992053 12 6 -0.001541984 -0.011855811 0.004768302 13 6 0.003272605 0.005247999 -0.005701249 14 1 -0.001701161 0.000701905 -0.002887489 15 1 -0.005047535 -0.002064406 -0.000787096 16 1 0.002390504 -0.000244130 0.003924573 ------------------------------------------------------------------- Cartesian Forces: Max 0.011855811 RMS 0.004815149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009078450 RMS 0.003182493 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 8 12 11 13 14 15 DE= -2.93D-05 DEPred=-1.86D-05 R= 1.57D+00 SS= 1.41D+00 RLast= 3.64D-02 DXNew= 1.7838D-01 1.0907D-01 Trust test= 1.57D+00 RLast= 3.64D-02 DXMaxT set to 1.09D-01 ITU= 1 1 1 -1 0 -1 -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00238 0.00284 0.01424 0.01880 Eigenvalues --- 0.03068 0.03076 0.03533 0.04109 0.04461 Eigenvalues --- 0.04775 0.05431 0.05852 0.09259 0.09799 Eigenvalues --- 0.12775 0.13410 0.15406 0.15945 0.15982 Eigenvalues --- 0.16000 0.16000 0.16022 0.21085 0.21974 Eigenvalues --- 0.22006 0.24570 0.28522 0.28841 0.31177 Eigenvalues --- 0.31342 0.31352 0.32363 0.33873 0.33875 Eigenvalues --- 0.33875 0.33882 0.33956 0.34786 0.58795 Eigenvalues --- 0.60481 11.36961 RFO step: Lambda=-8.98550262D-05 EMin= 8.99752332D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03219118 RMS(Int)= 0.00035334 Iteration 2 RMS(Cart)= 0.00084363 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95987 0.00059 -0.01041 -0.00181 -0.01222 2.94764 R2 2.02385 0.00908 -0.00059 -0.00066 -0.00125 2.02260 R3 2.03460 0.00711 0.00068 -0.00068 0.00001 2.03461 R4 2.83566 0.00729 0.00032 -0.00288 -0.00256 2.83310 R5 2.03601 0.00660 0.00082 -0.00081 0.00001 2.03602 R6 2.02366 0.00893 -0.00053 -0.00075 -0.00128 2.02238 R7 2.83389 0.00776 0.00013 -0.00270 -0.00257 2.83132 R8 2.49330 -0.00376 0.00033 0.00040 0.00073 2.49403 R9 2.02495 0.00302 -0.00012 0.00008 -0.00004 2.02491 R10 2.01611 0.00494 -0.00033 -0.00047 -0.00079 2.01532 R11 2.02031 0.00444 -0.00006 -0.00037 -0.00044 2.01988 R12 2.49357 -0.00390 0.00031 0.00039 0.00070 2.49426 R13 2.02429 0.00326 -0.00012 0.00011 -0.00001 2.02427 R14 2.01619 0.00491 -0.00033 -0.00046 -0.00079 2.01540 R15 2.02015 0.00450 -0.00008 -0.00037 -0.00044 2.01971 A1 1.93809 -0.00307 0.00358 -0.00049 0.00310 1.94119 A2 1.91198 -0.00425 0.00095 0.00089 0.00183 1.91381 A3 1.95700 0.00600 -0.00457 -0.00338 -0.00794 1.94906 A4 1.86919 0.00152 -0.00165 0.00025 -0.00141 1.86778 A5 1.91641 -0.00119 0.00325 0.00167 0.00494 1.92135 A6 1.86777 0.00091 -0.00165 0.00128 -0.00037 1.86739 A7 1.90214 -0.00312 0.00088 0.00058 0.00144 1.90358 A8 1.93752 -0.00261 0.00373 -0.00065 0.00308 1.94061 A9 1.96123 0.00456 -0.00448 -0.00345 -0.00793 1.95329 A10 1.87911 0.00057 -0.00159 0.00080 -0.00080 1.87831 A11 1.86267 0.00142 -0.00191 0.00128 -0.00064 1.86202 A12 1.91779 -0.00084 0.00322 0.00169 0.00492 1.92271 A13 2.17419 0.00064 -0.00059 0.00266 0.00207 2.17625 A14 2.02134 -0.00054 -0.00035 -0.00029 -0.00064 2.02070 A15 2.08603 -0.00002 0.00094 -0.00260 -0.00167 2.08436 A16 2.12845 -0.00033 0.00032 -0.00131 -0.00100 2.12745 A17 2.12588 -0.00004 0.00038 -0.00029 0.00008 2.12597 A18 2.02855 0.00041 -0.00066 0.00151 0.00085 2.02940 A19 2.17377 0.00072 -0.00070 0.00268 0.00198 2.17574 A20 2.02211 -0.00064 -0.00032 -0.00033 -0.00065 2.02146 A21 2.08585 -0.00001 0.00098 -0.00255 -0.00158 2.08427 A22 2.12836 -0.00032 0.00033 -0.00127 -0.00094 2.12742 A23 2.12605 -0.00006 0.00036 -0.00030 0.00005 2.12610 A24 2.02862 0.00041 -0.00066 0.00150 0.00083 2.02945 D1 0.38400 0.00165 0.01817 0.02600 0.04418 0.42818 D2 2.45079 -0.00116 0.01900 0.02695 0.04595 2.49674 D3 -1.67682 -0.00086 0.02271 0.02614 0.04885 -1.62797 D4 -1.67708 0.00430 0.01744 0.02543 0.04287 -1.63420 D5 0.38971 0.00149 0.01826 0.02639 0.04465 0.43436 D6 2.54529 0.00179 0.02198 0.02558 0.04755 2.59284 D7 2.53512 0.00219 0.02174 0.02537 0.04710 2.58222 D8 -1.68128 -0.00062 0.02256 0.02632 0.04888 -1.63240 D9 0.47430 -0.00032 0.02627 0.02551 0.05178 0.52608 D10 -2.13175 0.00020 -0.01010 -0.00411 -0.01420 -2.14594 D11 1.07170 -0.00134 -0.01012 0.00041 -0.00971 1.06200 D12 0.03153 -0.00038 -0.00632 -0.00590 -0.01223 0.01930 D13 -3.04821 -0.00192 -0.00634 -0.00139 -0.00773 -3.05594 D14 2.05453 0.00130 -0.00750 -0.00405 -0.01155 2.04298 D15 -1.02521 -0.00024 -0.00752 0.00047 -0.00706 -1.03226 D16 -2.13249 0.00043 -0.01174 -0.00529 -0.01703 -2.14951 D17 1.06765 -0.00096 -0.01090 -0.00117 -0.01206 1.05559 D18 2.06669 0.00071 -0.00900 -0.00483 -0.01384 2.05286 D19 -1.01635 -0.00068 -0.00815 -0.00071 -0.00887 -1.02522 D20 0.03408 -0.00031 -0.00772 -0.00735 -0.01508 0.01900 D21 -3.04897 -0.00170 -0.00688 -0.00323 -0.01011 -3.05908 D22 -3.05688 -0.00291 0.00338 0.00386 0.00724 -3.04964 D23 0.05731 -0.00115 0.00499 -0.00056 0.00443 0.06174 D24 0.02072 -0.00133 0.00336 -0.00072 0.00263 0.02336 D25 3.13491 0.00043 0.00497 -0.00514 -0.00017 3.13473 D26 -3.05544 -0.00283 0.00422 0.00334 0.00756 -3.04789 D27 0.06641 -0.00152 0.00599 -0.00154 0.00445 0.07086 D28 0.02561 -0.00141 0.00330 -0.00085 0.00246 0.02806 D29 -3.13572 -0.00011 0.00507 -0.00572 -0.00065 -3.13637 Item Value Threshold Converged? Maximum Force 0.009078 0.000450 NO RMS Force 0.003182 0.000300 NO Maximum Displacement 0.080938 0.001800 NO RMS Displacement 0.032067 0.001200 NO Predicted change in Energy=-7.181129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113879 -1.704022 -0.144988 2 6 0 1.674944 -3.128916 0.151561 3 1 0 1.334652 -1.401651 -1.147684 4 1 0 1.579995 -0.987778 0.509951 5 1 0 2.499720 -3.327668 -0.512567 6 1 0 2.042303 -3.199018 1.154285 7 6 0 -0.362820 -1.627894 0.102400 8 6 0 -1.257256 -1.263062 -0.796881 9 1 0 -0.678428 -1.833155 1.105617 10 1 0 -2.288141 -1.144965 -0.550571 11 1 0 -0.983783 -1.043206 -1.806516 12 6 0 0.653386 -4.195677 -0.099952 13 6 0 0.251839 -5.076903 0.796907 14 1 0 0.281865 -4.258785 -1.102676 15 1 0 -0.415877 -5.870286 0.547646 16 1 0 0.594221 -5.046910 1.808921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559826 0.000000 3 H 1.070313 2.187986 0.000000 4 H 1.076668 2.173000 1.726046 0.000000 5 H 2.166078 1.077416 2.338867 2.714133 0.000000 6 H 2.187485 1.070197 3.005055 2.349144 1.733255 7 C 1.499211 2.531395 2.120214 2.085755 3.385491 8 C 2.498338 3.602603 2.619210 3.135854 4.296313 9 H 2.189303 2.850890 3.052221 2.483939 3.866873 10 H 3.471423 4.487214 3.680633 4.013961 5.262058 11 H 2.756364 3.905519 2.436737 3.455727 4.362094 12 C 2.534250 1.498271 3.060792 3.394289 2.081499 13 C 3.606467 2.497269 4.296673 4.308977 3.134886 14 H 2.852407 2.188695 3.045259 3.871071 2.476710 15 H 4.491954 3.470378 5.089912 5.274828 4.011192 16 H 3.906751 2.755631 4.751596 4.374428 3.460640 6 7 8 9 10 6 H 0.000000 7 C 3.059331 0.000000 8 C 4.294422 1.319782 0.000000 9 H 3.044721 1.071534 2.068706 0.000000 10 H 5.087083 2.089606 1.066461 2.409925 0.000000 11 H 4.750902 2.090794 1.068873 3.032785 1.813589 12 C 2.120267 2.768958 3.568822 2.967934 4.261746 13 C 2.619148 3.571527 4.400331 3.388598 4.871071 14 H 3.052232 2.964694 3.381828 3.417952 4.075000 15 H 3.680535 4.266023 4.872595 4.083955 5.200011 16 H 2.437252 3.939265 4.953350 3.527391 5.394478 11 12 13 14 15 11 H 0.000000 12 C 3.940908 0.000000 13 C 4.957347 1.319908 0.000000 14 H 3.526642 1.071198 2.068486 0.000000 15 H 5.400491 2.089743 1.066505 2.409843 0.000000 16 H 5.620599 2.090908 1.068784 3.032508 1.813577 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 -0.778492 1.116979 0.067054 2 6 0 0.775591 1.115672 -0.066673 3 1 0 -1.245423 1.431471 -0.843242 4 1 0 -1.075610 1.814990 0.831067 5 1 0 1.062874 1.808380 -0.840268 6 1 0 1.242325 1.433516 0.842423 7 6 0 -1.300207 -0.227905 0.475384 8 6 0 -2.188406 -0.927414 -0.205509 9 1 0 -0.953499 -0.594903 1.420525 10 1 0 -2.590592 -1.842263 0.166828 11 1 0 -2.564803 -0.594251 -1.148810 12 6 0 1.300623 -0.226941 -0.474777 13 6 0 2.192701 -0.922505 0.205329 14 1 0 0.951606 -0.597613 -1.417250 15 1 0 2.598660 -1.835563 -0.167435 16 1 0 2.563602 -0.591085 1.151316 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8227518 2.2922468 1.8375649 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 220.7492400190 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) = -231.685608007 A.U. after 10 cycles Convg = 0.8774D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003099061 -0.005413669 0.007115245 2 6 -0.004706760 0.003187300 -0.008464011 3 1 0.001379211 -0.000354087 -0.010092386 4 1 0.007320615 0.003084091 0.003422223 5 1 0.007938440 0.002302512 -0.001870121 6 1 0.001426969 0.000899465 0.009670983 7 6 -0.010025498 0.009866738 -0.004546551 8 6 0.006875167 -0.000986007 0.006076140 9 1 -0.000665072 -0.002045004 0.002716023 10 1 -0.005493938 -0.002160412 0.000814886 11 1 0.001437465 0.001363972 -0.004190000 12 6 -0.001582831 -0.013855919 0.005179201 13 6 0.003896220 0.005771303 -0.006104683 14 1 -0.001612820 0.000797622 -0.003038622 15 1 -0.005449696 -0.002174048 -0.000826853 16 1 0.002361589 -0.000283856 0.004138527 ------------------------------------------------------------------- Cartesian Forces: Max 0.013855919 RMS 0.005185134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009639262 RMS 0.003543147 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 13 14 15 16 DE= -1.08D-04 DEPred=-7.18D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.8343D-01 4.4604D-01 Trust test= 1.50D+00 RLast= 1.49D-01 DXMaxT set to 1.83D-01 ITU= 1 1 1 1 -1 0 -1 -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00238 0.00289 0.01424 0.01878 Eigenvalues --- 0.03068 0.03077 0.03480 0.04140 0.04560 Eigenvalues --- 0.04868 0.05438 0.05804 0.09174 0.09309 Eigenvalues --- 0.12731 0.13135 0.15254 0.15894 0.15979 Eigenvalues --- 0.16000 0.16000 0.16031 0.21364 0.21958 Eigenvalues --- 0.22007 0.24161 0.28369 0.28524 0.31225 Eigenvalues --- 0.31318 0.31350 0.31664 0.33874 0.33875 Eigenvalues --- 0.33875 0.33905 0.33930 0.34408 0.58905 Eigenvalues --- 0.60480 8.82946 RFO step: Lambda=-1.52621086D-04 EMin= 1.03473431D-03 Quartic linear search produced a step of 1.10319. Iteration 1 RMS(Cart)= 0.02831419 RMS(Int)= 0.00027801 Iteration 2 RMS(Cart)= 0.00067941 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94764 0.00363 -0.01349 0.00127 -0.01221 2.93543 R2 2.02260 0.00964 -0.00138 0.00214 0.00076 2.02336 R3 2.03461 0.00730 0.00001 0.00136 0.00136 2.03597 R4 2.83310 0.00820 -0.00282 -0.00035 -0.00317 2.82993 R5 2.03602 0.00680 0.00001 0.00107 0.00108 2.03710 R6 2.02238 0.00949 -0.00141 0.00205 0.00063 2.02301 R7 2.83132 0.00868 -0.00283 -0.00007 -0.00290 2.82842 R8 2.49403 -0.00424 0.00080 -0.00071 0.00009 2.49412 R9 2.02491 0.00313 -0.00005 0.00062 0.00057 2.02548 R10 2.01532 0.00526 -0.00088 0.00093 0.00006 2.01537 R11 2.01988 0.00461 -0.00048 0.00103 0.00055 2.02042 R12 2.49426 -0.00436 0.00077 -0.00078 -0.00001 2.49425 R13 2.02427 0.00336 -0.00002 0.00071 0.00069 2.02496 R14 2.01540 0.00522 -0.00087 0.00092 0.00005 2.01545 R15 2.01971 0.00467 -0.00049 0.00104 0.00055 2.02026 A1 1.94119 -0.00363 0.00342 -0.00202 0.00143 1.94261 A2 1.91381 -0.00465 0.00202 -0.00358 -0.00157 1.91224 A3 1.94906 0.00802 -0.00876 0.00016 -0.00859 1.94047 A4 1.86778 0.00189 -0.00156 -0.00004 -0.00162 1.86616 A5 1.92135 -0.00204 0.00545 0.00141 0.00686 1.92821 A6 1.86739 0.00026 -0.00041 0.00425 0.00381 1.87121 A7 1.90358 -0.00346 0.00159 -0.00241 -0.00083 1.90275 A8 1.94061 -0.00317 0.00340 -0.00213 0.00129 1.94190 A9 1.95329 0.00654 -0.00875 -0.00052 -0.00927 1.94403 A10 1.87831 0.00088 -0.00088 -0.00077 -0.00167 1.87664 A11 1.86202 0.00079 -0.00071 0.00487 0.00413 1.86616 A12 1.92271 -0.00166 0.00543 0.00118 0.00662 1.92933 A13 2.17625 0.00051 0.00228 0.00224 0.00452 2.18077 A14 2.02070 -0.00058 -0.00071 -0.00015 -0.00086 2.01984 A15 2.08436 0.00016 -0.00184 -0.00188 -0.00372 2.08063 A16 2.12745 -0.00018 -0.00110 -0.00187 -0.00298 2.12447 A17 2.12597 -0.00009 0.00009 -0.00002 0.00006 2.12603 A18 2.02940 0.00032 0.00094 0.00184 0.00277 2.03217 A19 2.17574 0.00061 0.00218 0.00225 0.00443 2.18017 A20 2.02146 -0.00068 -0.00072 -0.00031 -0.00103 2.02042 A21 2.08427 0.00015 -0.00174 -0.00176 -0.00350 2.08077 A22 2.12742 -0.00018 -0.00104 -0.00182 -0.00287 2.12456 A23 2.12610 -0.00010 0.00006 -0.00005 0.00000 2.12610 A24 2.02945 0.00032 0.00092 0.00182 0.00274 2.03219 D1 0.42818 0.00182 0.04873 -0.01045 0.03828 0.46646 D2 2.49674 -0.00119 0.05069 -0.01420 0.03649 2.53323 D3 -1.62797 -0.00090 0.05390 -0.01462 0.03927 -1.58870 D4 -1.63420 0.00466 0.04730 -0.00690 0.04040 -1.59380 D5 0.43436 0.00165 0.04926 -0.01065 0.03861 0.47297 D6 2.59284 0.00193 0.05246 -0.01107 0.04139 2.63423 D7 2.58222 0.00235 0.05196 -0.00998 0.04198 2.62420 D8 -1.63240 -0.00065 0.05392 -0.01373 0.04019 -1.59221 D9 0.52608 -0.00037 0.05712 -0.01415 0.04297 0.56905 D10 -2.14594 0.00029 -0.01566 -0.00285 -0.01851 -2.16445 D11 1.06200 -0.00138 -0.01071 -0.00644 -0.01714 1.04486 D12 0.01930 -0.00017 -0.01349 -0.00431 -0.01782 0.00148 D13 -3.05594 -0.00184 -0.00853 -0.00790 -0.01645 -3.07239 D14 2.04298 0.00115 -0.01274 -0.00127 -0.01400 2.02898 D15 -1.03226 -0.00052 -0.00778 -0.00486 -0.01264 -1.04490 D16 -2.14951 0.00055 -0.01878 0.00030 -0.01847 -2.16799 D17 1.05559 -0.00097 -0.01330 -0.00306 -0.01635 1.03924 D18 2.05286 0.00054 -0.01527 0.00048 -0.01478 2.03807 D19 -1.02522 -0.00097 -0.00979 -0.00289 -0.01267 -1.03789 D20 0.01900 -0.00008 -0.01664 -0.00196 -0.01861 0.00038 D21 -3.05908 -0.00160 -0.01116 -0.00532 -0.01650 -3.07558 D22 -3.04964 -0.00323 0.00799 -0.00446 0.00353 -3.04611 D23 0.06174 -0.00126 0.00489 -0.00682 -0.00193 0.05980 D24 0.02336 -0.00154 0.00291 -0.00067 0.00223 0.02559 D25 3.13473 0.00044 -0.00019 -0.00304 -0.00323 3.13150 D26 -3.04789 -0.00315 0.00834 -0.00492 0.00342 -3.04447 D27 0.07086 -0.00161 0.00491 -0.00765 -0.00275 0.06811 D28 0.02806 -0.00161 0.00271 -0.00138 0.00133 0.02939 D29 -3.13637 -0.00007 -0.00072 -0.00412 -0.00484 -3.14121 Item Value Threshold Converged? Maximum Force 0.009639 0.000450 NO RMS Force 0.003543 0.000300 NO Maximum Displacement 0.076490 0.001800 NO RMS Displacement 0.028218 0.001200 NO Predicted change in Energy=-1.211341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119568 -1.708977 -0.161322 2 6 0 1.676010 -3.121425 0.167770 3 1 0 1.332495 -1.433174 -1.173758 4 1 0 1.596171 -0.977401 0.469878 5 1 0 2.519429 -3.324596 -0.472090 6 1 0 2.018773 -3.177408 1.180399 7 6 0 -0.352216 -1.631868 0.104226 8 6 0 -1.262853 -1.276206 -0.782452 9 1 0 -0.653707 -1.827581 1.113994 10 1 0 -2.288392 -1.155852 -0.515644 11 1 0 -1.007064 -1.062346 -1.798297 12 6 0 0.658355 -4.185343 -0.101816 13 6 0 0.238723 -5.070814 0.782486 14 1 0 0.304134 -4.245929 -1.111325 15 1 0 -0.423810 -5.861976 0.513043 16 1 0 0.564885 -5.049000 1.800360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553363 0.000000 3 H 1.070716 2.183550 0.000000 4 H 1.077390 2.166675 1.725919 0.000000 5 H 2.160188 1.077986 2.340647 2.692403 0.000000 6 H 2.182905 1.070531 3.009217 2.350205 1.732928 7 C 1.497534 2.517244 2.123905 2.087640 3.382870 8 C 2.499805 3.597870 2.629371 3.135544 4.312526 9 H 2.187465 2.827888 3.055220 2.489909 3.850390 10 H 3.470689 4.477389 3.690643 4.011600 5.274513 11 H 2.760504 3.912047 2.449714 3.453791 4.394627 12 C 2.519652 1.496737 3.029515 3.390756 2.083647 13 C 3.601195 2.498758 4.272664 4.323936 3.134463 14 H 2.829057 2.186925 2.995499 3.853939 2.482943 15 H 4.481538 3.469738 5.054127 5.285950 4.008920 16 H 3.913006 2.759619 4.744344 4.405866 3.458011 6 7 8 9 10 6 H 0.000000 7 C 3.027942 0.000000 8 C 4.270413 1.319831 0.000000 9 H 2.994761 1.071836 2.066780 0.000000 10 H 5.051230 2.087968 1.066490 2.403983 0.000000 11 H 4.743607 2.091118 1.069161 3.031812 1.815418 12 C 2.123852 2.753895 3.552095 2.959517 4.246455 13 C 2.629049 3.554658 4.370676 3.380072 4.837187 14 H 3.055114 2.956632 3.373850 3.423144 4.077328 15 H 3.690323 4.250420 4.838552 4.085381 5.165507 16 H 2.449694 3.923612 4.923973 3.511923 5.353659 11 12 13 14 15 11 H 0.000000 12 C 3.924892 0.000000 13 C 4.927498 1.319902 0.000000 14 H 3.510893 1.071565 2.066696 0.000000 15 H 5.359004 2.088117 1.066530 2.404180 0.000000 16 H 5.595959 2.091151 1.069077 3.031637 1.815388 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 -0.776467 1.120045 0.048096 2 6 0 0.773943 1.118943 -0.047633 3 1 0 -1.223202 1.417598 -0.878361 4 1 0 -1.091501 1.833346 0.791550 5 1 0 1.079955 1.827465 -0.800234 6 1 0 1.220271 1.418978 0.878006 7 6 0 -1.293321 -0.219871 0.472472 8 6 0 -2.174327 -0.937638 -0.198791 9 1 0 -0.950297 -0.570354 1.425535 10 1 0 -2.571896 -1.846653 0.192403 11 1 0 -2.551393 -0.622999 -1.148490 12 6 0 1.293582 -0.219033 -0.471916 13 6 0 2.178248 -0.933155 0.198558 14 1 0 0.948407 -0.572566 -1.422768 15 1 0 2.579218 -1.840611 -0.192892 16 1 0 2.550491 -0.619952 1.150537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7887949 2.3188421 1.8492014 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 221.1199808563 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) = -231.685786108 A.U. after 10 cycles Convg = 0.6901D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002337487 -0.003042096 0.007630287 2 6 -0.002795904 0.001896596 -0.008924823 3 1 0.000622698 -0.000711915 -0.009999833 4 1 0.006679071 0.003270202 0.003025587 5 1 0.007607048 0.001754878 -0.001560304 6 1 0.000662271 0.000647693 0.009649244 7 6 -0.011358649 0.011201307 -0.004231894 8 6 0.007514766 -0.000530087 0.005963872 9 1 -0.000319328 -0.002054714 0.002710641 10 1 -0.005548702 -0.002288377 0.000533324 11 1 0.001111434 0.001167253 -0.004055677 12 6 -0.001482573 -0.015733324 0.004717495 13 6 0.004683384 0.005813216 -0.005962081 14 1 -0.001408421 0.001065647 -0.002962110 15 1 -0.005576191 -0.002120533 -0.000551408 16 1 0.001946584 -0.000335744 0.004017682 ------------------------------------------------------------------- Cartesian Forces: Max 0.015733324 RMS 0.005302404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010422419 RMS 0.003848205 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 13 14 15 16 17 DE= -1.78D-04 DEPred=-1.21D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 1.35D-01 DXNew= 3.0849D-01 4.0504D-01 Trust test= 1.47D+00 RLast= 1.35D-01 DXMaxT set to 3.08D-01 ITU= 1 1 1 1 1 -1 0 -1 -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00238 0.00292 0.01422 0.01868 Eigenvalues --- 0.03068 0.03077 0.03456 0.04183 0.04631 Eigenvalues --- 0.04857 0.05460 0.05749 0.08809 0.09127 Eigenvalues --- 0.12681 0.13181 0.15371 0.15897 0.15978 Eigenvalues --- 0.16000 0.16000 0.16029 0.21305 0.21944 Eigenvalues --- 0.22007 0.24504 0.28520 0.28581 0.31238 Eigenvalues --- 0.31342 0.31352 0.32513 0.33874 0.33875 Eigenvalues --- 0.33875 0.33907 0.33945 0.35449 0.59169 Eigenvalues --- 0.60480 8.66110 RFO step: Lambda=-1.51456546D-04 EMin= 1.15020669D-03 Quartic linear search produced a step of 0.99159. Iteration 1 RMS(Cart)= 0.04121790 RMS(Int)= 0.00062484 Iteration 2 RMS(Cart)= 0.00151935 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00001552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93543 0.00734 -0.01211 -0.00181 -0.01392 2.92151 R2 2.02336 0.00940 0.00076 -0.00058 0.00018 2.02354 R3 2.03597 0.00695 0.00135 -0.00013 0.00122 2.03719 R4 2.82993 0.00900 -0.00314 -0.00057 -0.00371 2.82622 R5 2.03710 0.00655 0.00107 -0.00017 0.00090 2.03800 R6 2.02301 0.00931 0.00063 -0.00056 0.00006 2.02308 R7 2.82842 0.00942 -0.00288 -0.00049 -0.00337 2.82506 R8 2.49412 -0.00421 0.00009 0.00027 0.00036 2.49448 R9 2.02548 0.00302 0.00057 0.00003 0.00059 2.02607 R10 2.01537 0.00521 0.00005 -0.00024 -0.00019 2.01519 R11 2.02042 0.00435 0.00054 -0.00025 0.00029 2.02071 R12 2.49425 -0.00426 -0.00001 0.00029 0.00028 2.49453 R13 2.02496 0.00320 0.00069 0.00006 0.00074 2.02571 R14 2.01545 0.00518 0.00005 -0.00023 -0.00018 2.01527 R15 2.02026 0.00441 0.00055 -0.00025 0.00030 2.02056 A1 1.94261 -0.00421 0.00141 -0.00035 0.00110 1.94371 A2 1.91224 -0.00471 -0.00156 0.00115 -0.00041 1.91183 A3 1.94047 0.01042 -0.00852 -0.00165 -0.01017 1.93030 A4 1.86616 0.00225 -0.00160 0.00018 -0.00145 1.86471 A5 1.92821 -0.00311 0.00681 0.00074 0.00754 1.93575 A6 1.87121 -0.00092 0.00378 0.00004 0.00377 1.87498 A7 1.90275 -0.00358 -0.00082 0.00069 -0.00013 1.90263 A8 1.94190 -0.00378 0.00128 -0.00027 0.00105 1.94295 A9 1.94403 0.00909 -0.00919 -0.00149 -0.01067 1.93336 A10 1.87664 0.00128 -0.00165 0.00040 -0.00129 1.87535 A11 1.86616 -0.00042 0.00410 -0.00012 0.00394 1.87010 A12 1.92933 -0.00276 0.00656 0.00087 0.00742 1.93674 A13 2.18077 -0.00006 0.00448 0.00057 0.00505 2.18582 A14 2.01984 -0.00058 -0.00086 -0.00047 -0.00133 2.01851 A15 2.08063 0.00074 -0.00369 -0.00022 -0.00391 2.07672 A16 2.12447 0.00022 -0.00296 0.00007 -0.00289 2.12158 A17 2.12603 -0.00010 0.00006 0.00002 0.00008 2.12611 A18 2.03217 -0.00005 0.00275 -0.00007 0.00266 2.03484 A19 2.18017 0.00005 0.00439 0.00062 0.00501 2.18518 A20 2.02042 -0.00066 -0.00102 -0.00043 -0.00146 2.01897 A21 2.08077 0.00070 -0.00347 -0.00027 -0.00375 2.07702 A22 2.12456 0.00020 -0.00284 0.00008 -0.00277 2.12179 A23 2.12610 -0.00011 0.00000 0.00000 -0.00001 2.12609 A24 2.03219 -0.00004 0.00271 -0.00008 0.00262 2.03481 D1 0.46646 0.00192 0.03796 0.02296 0.06093 0.52739 D2 2.53323 -0.00104 0.03618 0.02372 0.05989 2.59313 D3 -1.58870 -0.00075 0.03894 0.02357 0.06250 -1.52620 D4 -1.59380 0.00469 0.04006 0.02222 0.06231 -1.53150 D5 0.47297 0.00173 0.03828 0.02298 0.06127 0.53424 D6 2.63423 0.00202 0.04104 0.02283 0.06387 2.69810 D7 2.62420 0.00242 0.04163 0.02247 0.06410 2.68830 D8 -1.59221 -0.00054 0.03985 0.02323 0.06306 -1.52915 D9 0.56905 -0.00025 0.04260 0.02307 0.06567 0.63471 D10 -2.16445 0.00045 -0.01835 -0.00308 -0.02143 -2.18588 D11 1.04486 -0.00127 -0.01700 -0.00104 -0.01803 1.02683 D12 0.00148 0.00022 -0.01767 -0.00417 -0.02187 -0.02039 D13 -3.07239 -0.00150 -0.01631 -0.00213 -0.01847 -3.09087 D14 2.02898 0.00073 -0.01388 -0.00355 -0.01741 2.01157 D15 -1.04490 -0.00099 -0.01253 -0.00150 -0.01401 -1.05891 D16 -2.16799 0.00070 -0.01832 -0.00713 -0.02544 -2.19343 D17 1.03924 -0.00090 -0.01622 -0.00574 -0.02194 1.01730 D18 2.03807 0.00016 -0.01466 -0.00705 -0.02169 2.01638 D19 -1.03789 -0.00144 -0.01256 -0.00565 -0.01819 -1.05608 D20 0.00038 0.00034 -0.01846 -0.00792 -0.02641 -0.02602 D21 -3.07558 -0.00126 -0.01636 -0.00652 -0.02291 -3.09848 D22 -3.04611 -0.00346 0.00350 0.00129 0.00478 -3.04132 D23 0.05980 -0.00113 -0.00192 0.00191 -0.00001 0.05979 D24 0.02559 -0.00173 0.00222 -0.00083 0.00139 0.02698 D25 3.13150 0.00060 -0.00320 -0.00021 -0.00341 3.12809 D26 -3.04447 -0.00339 0.00339 0.00071 0.00409 -3.04038 D27 0.06811 -0.00145 -0.00273 0.00064 -0.00209 0.06602 D28 0.02939 -0.00178 0.00132 -0.00074 0.00058 0.02997 D29 -3.14121 0.00015 -0.00480 -0.00081 -0.00561 3.13637 Item Value Threshold Converged? Maximum Force 0.010422 0.000450 NO RMS Force 0.003848 0.000300 NO Maximum Displacement 0.115511 0.001800 NO RMS Displacement 0.041041 0.001200 NO Predicted change in Energy=-1.394715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125525 -1.716217 -0.184017 2 6 0 1.674821 -3.111783 0.191179 3 1 0 1.324240 -1.481578 -1.209733 4 1 0 1.618175 -0.963261 0.409710 5 1 0 2.544866 -3.320425 -0.410964 6 1 0 1.978353 -3.147713 1.217185 7 6 0 -0.338543 -1.630788 0.109127 8 6 0 -1.270850 -1.289701 -0.760882 9 1 0 -0.618522 -1.804473 1.129397 10 1 0 -2.287743 -1.160021 -0.467108 11 1 0 -1.040317 -1.093995 -1.786547 12 6 0 0.667487 -4.175600 -0.106247 13 6 0 0.224411 -5.067607 0.760087 14 1 0 0.341368 -4.234527 -1.125691 15 1 0 -0.426784 -5.858364 0.463560 16 1 0 0.524015 -5.053844 1.786397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545996 0.000000 3 H 1.070812 2.177850 0.000000 4 H 1.078035 2.160351 1.725586 0.000000 5 H 2.153953 1.078465 2.347193 2.662421 0.000000 6 H 2.177122 1.070565 3.015593 2.356603 1.732523 7 C 1.495569 2.500743 2.127558 2.089183 3.382220 8 C 2.501460 3.592128 2.640602 3.134217 4.336585 9 H 2.185073 2.801559 3.057796 2.495676 3.831167 10 H 3.469855 4.465941 3.701529 4.007957 5.293827 11 H 2.765164 3.918526 2.464562 3.450828 4.438778 12 C 2.502881 1.494955 2.984420 3.389564 2.085361 13 C 3.596547 2.500518 4.236675 4.348678 3.131855 14 H 2.800632 2.184674 2.924351 3.832607 2.490346 15 H 4.470615 3.469098 5.002225 5.305355 4.004576 16 H 3.922257 2.764177 4.730565 4.452564 3.452098 6 7 8 9 10 6 H 0.000000 7 C 2.982760 0.000000 8 C 4.233471 1.320020 0.000000 9 H 2.925022 1.072150 2.064868 0.000000 10 H 4.998733 2.086396 1.066391 2.398009 0.000000 11 H 4.727846 2.091462 1.069316 3.030746 1.816963 12 C 2.127532 2.744914 3.537530 2.966964 4.237609 13 C 2.640311 3.542935 4.338402 3.390423 4.804805 14 H 3.057770 2.960830 3.377031 3.451373 4.098603 15 H 3.701387 4.243325 4.804622 4.112679 5.138457 16 H 2.464232 3.908268 4.886609 3.506487 5.305293 11 12 13 14 15 11 H 0.000000 12 C 3.903370 0.000000 13 C 4.886151 1.320048 0.000000 14 H 3.494098 1.071958 2.064912 0.000000 15 H 5.304584 2.086577 1.066433 2.398463 0.000000 16 H 5.558190 2.091410 1.069236 3.030660 1.816912 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 -0.774288 1.122104 0.019171 2 6 0 0.771219 1.120903 -0.019691 3 1 0 -1.188235 1.390506 -0.931221 4 1 0 -1.116565 1.858579 0.728121 5 1 0 1.105146 1.851776 -0.738998 6 1 0 1.184704 1.392628 0.929680 7 6 0 -1.290315 -0.207291 0.469897 8 6 0 -2.158058 -0.951186 -0.190478 9 1 0 -0.961201 -0.528874 1.438284 10 1 0 -2.555460 -1.848448 0.226876 11 1 0 -2.525837 -0.667506 -1.153649 12 6 0 1.289288 -0.207724 -0.468293 13 6 0 2.163586 -0.945435 0.190427 14 1 0 0.954604 -0.535306 -1.432539 15 1 0 2.563038 -1.842482 -0.225536 16 1 0 2.531216 -0.659096 1.152780 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7522412 2.3450558 1.8608952 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 221.4942607073 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) = -231.685995426 A.U. after 10 cycles Convg = 0.8254D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001605443 -0.000544621 0.008274061 2 6 -0.000726531 0.000486034 -0.009555648 3 1 -0.000147087 -0.001138644 -0.010124011 4 1 0.006157757 0.003463980 0.002650631 5 1 0.007395984 0.001258010 -0.001243031 6 1 -0.000146280 0.000420947 0.009840270 7 6 -0.013018215 0.012798820 -0.004129100 8 6 0.008387284 -0.000200448 0.005923772 9 1 0.000012180 -0.002099165 0.002758815 10 1 -0.005717200 -0.002414211 0.000364218 11 1 0.000805344 0.000980791 -0.004009831 12 6 -0.001528944 -0.017960675 0.004460296 13 6 0.005595917 0.006105313 -0.005907647 14 1 -0.001219067 0.001354816 -0.002915880 15 1 -0.005763902 -0.002151711 -0.000383887 16 1 0.001518202 -0.000359237 0.003996971 ------------------------------------------------------------------- Cartesian Forces: Max 0.017960675 RMS 0.005626813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012870574 RMS 0.004323483 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 13 14 15 16 17 18 DE= -2.09D-04 DEPred=-1.39D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 2.03D-01 DXNew= 5.1882D-01 6.1016D-01 Trust test= 1.50D+00 RLast= 2.03D-01 DXMaxT set to 5.19D-01 ITU= 1 1 1 1 1 1 -1 0 -1 -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00238 0.00291 0.01421 0.01842 Eigenvalues --- 0.03069 0.03080 0.03407 0.04229 0.04687 Eigenvalues --- 0.04851 0.05484 0.05659 0.08256 0.09022 Eigenvalues --- 0.12620 0.13097 0.15410 0.15873 0.15976 Eigenvalues --- 0.16000 0.16000 0.16027 0.21296 0.21924 Eigenvalues --- 0.22008 0.24479 0.28004 0.28522 0.31203 Eigenvalues --- 0.31339 0.31353 0.31687 0.33874 0.33875 Eigenvalues --- 0.33875 0.33908 0.33943 0.34423 0.59214 Eigenvalues --- 0.60480 7.46529 RFO step: Lambda=-2.26847704D-04 EMin= 1.11263733D-03 Quartic linear search produced a step of 0.97553. Iteration 1 RMS(Cart)= 0.03940959 RMS(Int)= 0.00059009 Iteration 2 RMS(Cart)= 0.00144719 RMS(Int)= 0.00002105 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92151 0.01120 -0.01358 0.00118 -0.01240 2.90910 R2 2.02354 0.00942 0.00018 0.00169 0.00186 2.02540 R3 2.03719 0.00669 0.00119 0.00121 0.00240 2.03959 R4 2.82622 0.01003 -0.00362 0.00101 -0.00261 2.82360 R5 2.03800 0.00642 0.00088 0.00114 0.00202 2.04002 R6 2.02308 0.00938 0.00006 0.00167 0.00173 2.02480 R7 2.82506 0.01035 -0.00328 0.00106 -0.00223 2.82283 R8 2.49448 -0.00438 0.00035 -0.00052 -0.00017 2.49430 R9 2.02607 0.00296 0.00058 0.00044 0.00102 2.02709 R10 2.01519 0.00526 -0.00018 0.00082 0.00064 2.01582 R11 2.02071 0.00420 0.00028 0.00080 0.00108 2.02180 R12 2.49453 -0.00439 0.00027 -0.00057 -0.00031 2.49422 R13 2.02571 0.00307 0.00072 0.00046 0.00118 2.02689 R14 2.01527 0.00522 -0.00018 0.00080 0.00062 2.01589 R15 2.02056 0.00426 0.00029 0.00081 0.00111 2.02167 A1 1.94371 -0.00479 0.00107 -0.00130 -0.00019 1.94353 A2 1.91183 -0.00487 -0.00040 -0.00267 -0.00305 1.90878 A3 1.93030 0.01287 -0.00992 0.00052 -0.00939 1.92092 A4 1.86471 0.00265 -0.00142 -0.00010 -0.00157 1.86314 A5 1.93575 -0.00420 0.00735 0.00084 0.00817 1.94392 A6 1.87498 -0.00204 0.00368 0.00278 0.00641 1.88139 A7 1.90263 -0.00375 -0.00012 -0.00165 -0.00176 1.90087 A8 1.94295 -0.00439 0.00102 -0.00134 -0.00028 1.94267 A9 1.93336 0.01162 -0.01041 0.00006 -0.01033 1.92302 A10 1.87535 0.00168 -0.00126 -0.00080 -0.00211 1.87324 A11 1.87010 -0.00155 0.00384 0.00324 0.00704 1.87714 A12 1.93674 -0.00387 0.00724 0.00060 0.00781 1.94455 A13 2.18582 -0.00063 0.00492 0.00059 0.00551 2.19134 A14 2.01851 -0.00057 -0.00129 -0.00022 -0.00152 2.01699 A15 2.07672 0.00131 -0.00382 -0.00004 -0.00386 2.07286 A16 2.12158 0.00060 -0.00282 -0.00072 -0.00355 2.11803 A17 2.12611 -0.00012 0.00007 0.00012 0.00018 2.12629 A18 2.03484 -0.00039 0.00260 0.00061 0.00320 2.03804 A19 2.18518 -0.00053 0.00489 0.00054 0.00542 2.19061 A20 2.01897 -0.00064 -0.00142 -0.00035 -0.00177 2.01720 A21 2.07702 0.00126 -0.00365 0.00004 -0.00361 2.07341 A22 2.12179 0.00057 -0.00270 -0.00072 -0.00343 2.11836 A23 2.12609 -0.00012 -0.00001 0.00013 0.00011 2.12620 A24 2.03481 -0.00038 0.00255 0.00059 0.00314 2.03794 D1 0.52739 0.00202 0.05944 0.00115 0.06060 0.58799 D2 2.59313 -0.00091 0.05843 -0.00169 0.05673 2.64985 D3 -1.52620 -0.00064 0.06097 -0.00184 0.05912 -1.46708 D4 -1.53150 0.00475 0.06078 0.00376 0.06456 -1.46693 D5 0.53424 0.00182 0.05977 0.00092 0.06070 0.59493 D6 2.69810 0.00209 0.06231 0.00077 0.06309 2.76119 D7 2.68830 0.00248 0.06253 0.00168 0.06421 2.75252 D8 -1.52915 -0.00045 0.06152 -0.00116 0.06035 -1.46880 D9 0.63471 -0.00018 0.06406 -0.00131 0.06274 0.69745 D10 -2.18588 0.00059 -0.02090 -0.00107 -0.02197 -2.20785 D11 1.02683 -0.00124 -0.01759 -0.00647 -0.02405 1.00278 D12 -0.02039 0.00065 -0.02134 -0.00178 -0.02315 -0.04354 D13 -3.09087 -0.00118 -0.01802 -0.00717 -0.02523 -3.11610 D14 2.01157 0.00037 -0.01698 0.00017 -0.01677 1.99480 D15 -1.05891 -0.00147 -0.01366 -0.00522 -0.01885 -1.07775 D16 -2.19343 0.00086 -0.02482 0.00386 -0.02096 -2.21439 D17 1.01730 -0.00085 -0.02141 -0.00013 -0.02153 0.99577 D18 2.01638 -0.00019 -0.02116 0.00387 -0.01725 1.99913 D19 -1.05608 -0.00191 -0.01774 -0.00012 -0.01782 -1.07390 D20 -0.02602 0.00080 -0.02576 0.00261 -0.02320 -0.04922 D21 -3.09848 -0.00092 -0.02235 -0.00138 -0.02377 -3.12225 D22 -3.04132 -0.00373 0.00467 -0.00506 -0.00039 -3.04172 D23 0.05979 -0.00107 -0.00001 -0.00509 -0.00510 0.05469 D24 0.02698 -0.00191 0.00135 0.00049 0.00185 0.02883 D25 3.12809 0.00075 -0.00332 0.00047 -0.00286 3.12524 D26 -3.04038 -0.00364 0.00399 -0.00416 -0.00016 -3.04054 D27 0.06602 -0.00129 -0.00204 -0.00412 -0.00616 0.05985 D28 0.02997 -0.00194 0.00057 -0.00006 0.00051 0.03048 D29 3.13637 0.00041 -0.00547 -0.00003 -0.00549 3.13087 Item Value Threshold Converged? Maximum Force 0.012871 0.000450 NO RMS Force 0.004323 0.000300 NO Maximum Displacement 0.113968 0.001800 NO RMS Displacement 0.039247 0.001200 NO Predicted change in Energy=-1.944992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129985 -1.724622 -0.206513 2 6 0 1.672900 -3.102606 0.213313 3 1 0 1.316268 -1.531327 -1.244147 4 1 0 1.640961 -0.953912 0.350089 5 1 0 2.569237 -3.312164 -0.350655 6 1 0 1.938319 -3.116738 1.251303 7 6 0 -0.326610 -1.628761 0.112446 8 6 0 -1.278918 -1.299287 -0.740061 9 1 0 -0.586607 -1.786690 1.141098 10 1 0 -2.287491 -1.163481 -0.420304 11 1 0 -1.072234 -1.115958 -1.773663 12 6 0 0.677808 -4.168807 -0.109751 13 6 0 0.211662 -5.065239 0.739495 14 1 0 0.378626 -4.226736 -1.138134 15 1 0 -0.429261 -5.854822 0.417378 16 1 0 0.485854 -5.058749 1.773561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539432 0.000000 3 H 1.071798 2.172624 0.000000 4 H 1.079303 2.153279 1.726390 0.000000 5 H 2.147676 1.079534 2.353644 2.629466 0.000000 6 H 2.171778 1.071481 3.021217 2.361869 1.732778 7 C 1.494187 2.486048 2.132812 2.093617 3.381455 8 C 2.503677 3.588051 2.653853 3.135825 4.360230 9 H 2.183253 2.774489 3.061950 2.506246 3.809429 10 H 3.469832 4.454927 3.714985 4.008761 5.311262 11 H 2.770596 3.928181 2.481504 3.449349 4.484260 12 C 2.487543 1.493775 2.941222 3.387427 2.090305 13 C 3.591374 2.502801 4.200419 4.370073 3.133664 14 H 2.773632 2.182939 2.855809 3.810469 2.501068 15 H 4.458592 3.469210 4.949763 5.320645 4.005742 16 H 3.930904 2.769468 4.715810 4.495579 3.450121 6 7 8 9 10 6 H 0.000000 7 C 2.939554 0.000000 8 C 4.197532 1.319928 0.000000 9 H 2.855945 1.072690 2.062913 0.000000 10 H 4.946409 2.084554 1.066728 2.391521 0.000000 11 H 4.713488 2.091968 1.069889 3.030107 1.819530 12 C 2.132652 2.740449 3.529903 2.972852 4.233371 13 C 2.653289 3.534446 4.311996 3.398147 4.776465 14 H 3.061723 2.968296 3.387606 3.475686 4.123953 15 H 3.714562 4.238291 4.776451 4.135001 5.115019 16 H 2.480689 3.896693 4.854510 3.500936 5.260951 11 12 13 14 15 11 H 0.000000 12 C 3.892446 0.000000 13 C 4.853985 1.319886 0.000000 14 H 3.490821 1.072585 2.063117 0.000000 15 H 5.260315 2.084734 1.066763 2.392272 0.000000 16 H 5.527752 2.091819 1.069820 3.030134 1.819450 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 -0.770840 1.122763 -0.008245 2 6 0 0.768505 1.121896 0.008036 3 1 0 -1.150744 1.364758 -0.980799 4 1 0 -1.135444 1.882570 0.666034 5 1 0 1.126072 1.877126 -0.675460 6 1 0 1.147716 1.365836 0.980025 7 6 0 -1.289156 -0.195828 0.466371 8 6 0 -2.146040 -0.962171 -0.182224 9 1 0 -0.969467 -0.493388 1.446127 10 1 0 -2.541283 -1.849438 0.258738 11 1 0 -2.508714 -0.704860 -1.155323 12 6 0 1.288133 -0.196243 -0.465103 13 6 0 2.150531 -0.957456 0.182141 14 1 0 0.964162 -0.498058 -1.442031 15 1 0 2.547599 -1.844524 -0.257666 16 1 0 2.513310 -0.697784 1.154498 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7203834 2.3660928 1.8700156 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 221.7762984333 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) = -231.686285952 A.U. after 11 cycles Convg = 0.2215D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487293 0.002306363 0.008510897 2 6 0.001655295 -0.000973454 -0.009697670 3 1 -0.001097749 -0.001576493 -0.009535528 4 1 0.005085744 0.003500180 0.002079713 5 1 0.006621573 0.000552345 -0.000827223 6 1 -0.001142357 0.000120886 0.009356728 7 6 -0.014008461 0.013784889 -0.003790517 8 6 0.008827163 0.000349959 0.005489449 9 1 0.000417787 -0.002012258 0.002633106 10 1 -0.005577136 -0.002461947 0.000027030 11 1 0.000384931 0.000690542 -0.003637335 12 6 -0.001298958 -0.019394760 0.003946333 13 6 0.006324093 0.005902369 -0.005443612 14 1 -0.000946018 0.001616754 -0.002700316 15 1 -0.005702808 -0.002019515 -0.000052157 16 1 0.000944194 -0.000385860 0.003641104 ------------------------------------------------------------------- Cartesian Forces: Max 0.019394760 RMS 0.005731949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015048545 RMS 0.004703868 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 12 16 17 18 19 DE= -2.91D-04 DEPred=-1.94D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.7254D-01 6.0206D-01 Trust test= 1.49D+00 RLast= 2.01D-01 DXMaxT set to 6.02D-01 ITU= 1 1 1 1 1 1 1 -1 0 -1 -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00238 0.00289 0.01419 0.01817 Eigenvalues --- 0.03066 0.03080 0.03299 0.04279 0.04709 Eigenvalues --- 0.04876 0.05514 0.05565 0.07968 0.08921 Eigenvalues --- 0.12562 0.13008 0.15455 0.15891 0.15977 Eigenvalues --- 0.16000 0.16000 0.16028 0.21447 0.21908 Eigenvalues --- 0.22007 0.24294 0.27870 0.28522 0.31215 Eigenvalues --- 0.31330 0.31352 0.31686 0.33873 0.33875 Eigenvalues --- 0.33875 0.33909 0.33948 0.34398 0.59404 Eigenvalues --- 0.60480 4.88132 RFO step: Lambda=-3.96375329D-04 EMin= 1.06489934D-03 Quartic linear search produced a step of 1.13080. Iteration 1 RMS(Cart)= 0.05145561 RMS(Int)= 0.00107161 Iteration 2 RMS(Cart)= 0.00261052 RMS(Int)= 0.00003548 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00003546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90910 0.01484 -0.01403 0.00164 -0.01239 2.89672 R2 2.02540 0.00876 0.00211 0.00085 0.00296 2.02836 R3 2.03959 0.00598 0.00271 0.00077 0.00348 2.04306 R4 2.82360 0.01052 -0.00295 0.00066 -0.00229 2.82131 R5 2.04002 0.00582 0.00229 0.00057 0.00285 2.04288 R6 2.02480 0.00878 0.00196 0.00088 0.00284 2.02764 R7 2.82283 0.01078 -0.00252 0.00090 -0.00162 2.82121 R8 2.49430 -0.00419 -0.00020 -0.00027 -0.00046 2.49384 R9 2.02709 0.00272 0.00115 0.00029 0.00144 2.02853 R10 2.01582 0.00497 0.00072 0.00054 0.00125 2.01708 R11 2.02180 0.00371 0.00123 0.00044 0.00166 2.02346 R12 2.49422 -0.00412 -0.00035 -0.00025 -0.00059 2.49363 R13 2.02689 0.00277 0.00134 0.00038 0.00172 2.02861 R14 2.01589 0.00494 0.00071 0.00054 0.00125 2.01714 R15 2.02167 0.00376 0.00125 0.00045 0.00170 2.02336 A1 1.94353 -0.00528 -0.00021 -0.00162 -0.00179 1.94174 A2 1.90878 -0.00471 -0.00345 -0.00125 -0.00467 1.90411 A3 1.92092 0.01505 -0.01061 0.00066 -0.00993 1.91099 A4 1.86314 0.00298 -0.00177 0.00027 -0.00161 1.86154 A5 1.94392 -0.00525 0.00924 -0.00013 0.00906 1.95298 A6 1.88139 -0.00328 0.00725 0.00215 0.00932 1.89070 A7 1.90087 -0.00373 -0.00198 -0.00134 -0.00327 1.89760 A8 1.94267 -0.00494 -0.00032 -0.00134 -0.00161 1.94106 A9 1.92302 0.01405 -0.01168 0.00075 -0.01091 1.91211 A10 1.87324 0.00212 -0.00239 -0.00013 -0.00262 1.87062 A11 1.87714 -0.00286 0.00796 0.00209 0.00998 1.88712 A12 1.94455 -0.00498 0.00883 0.00003 0.00880 1.95335 A13 2.19134 -0.00130 0.00624 0.00009 0.00632 2.19766 A14 2.01699 -0.00055 -0.00172 -0.00039 -0.00211 2.01488 A15 2.07286 0.00195 -0.00437 0.00042 -0.00395 2.06891 A16 2.11803 0.00108 -0.00401 -0.00013 -0.00415 2.11388 A17 2.12629 -0.00014 0.00021 0.00012 0.00033 2.12662 A18 2.03804 -0.00083 0.00362 0.00010 0.00371 2.04175 A19 2.19061 -0.00118 0.00613 0.00024 0.00637 2.19698 A20 2.01720 -0.00059 -0.00200 -0.00037 -0.00237 2.01483 A21 2.07341 0.00186 -0.00409 0.00036 -0.00373 2.06968 A22 2.11836 0.00103 -0.00388 -0.00008 -0.00397 2.11438 A23 2.12620 -0.00013 0.00012 0.00008 0.00019 2.12638 A24 2.03794 -0.00081 0.00355 0.00007 0.00360 2.04155 D1 0.58799 0.00204 0.06852 0.01694 0.08547 0.67345 D2 2.64985 -0.00064 0.06415 0.01514 0.07927 2.72913 D3 -1.46708 -0.00041 0.06685 0.01477 0.08161 -1.38546 D4 -1.46693 0.00450 0.07301 0.01837 0.09141 -1.37552 D5 0.59493 0.00182 0.06863 0.01658 0.08521 0.68015 D6 2.76119 0.00204 0.07134 0.01620 0.08756 2.84875 D7 2.75252 0.00239 0.07261 0.01611 0.08873 2.84124 D8 -1.46880 -0.00029 0.06824 0.01431 0.08253 -1.38627 D9 0.69745 -0.00007 0.07095 0.01394 0.08488 0.78233 D10 -2.20785 0.00077 -0.02484 -0.00059 -0.02544 -2.23329 D11 1.00278 -0.00104 -0.02719 -0.00273 -0.02993 0.97285 D12 -0.04354 0.00110 -0.02618 -0.00229 -0.02854 -0.07208 D13 -3.11610 -0.00071 -0.02853 -0.00443 -0.03303 3.13406 D14 1.99480 -0.00018 -0.01896 -0.00074 -0.01964 1.97516 D15 -1.07775 -0.00199 -0.02131 -0.00288 -0.02413 -1.10188 D16 -2.21439 0.00102 -0.02370 -0.00625 -0.02995 -2.24434 D17 0.99577 -0.00073 -0.02434 -0.01030 -0.03465 0.96112 D18 1.99913 -0.00067 -0.01951 -0.00629 -0.02573 1.97341 D19 -1.07390 -0.00242 -0.02015 -0.01035 -0.03043 -1.10433 D20 -0.04922 0.00128 -0.02623 -0.00741 -0.03371 -0.08294 D21 -3.12225 -0.00047 -0.02688 -0.01147 -0.03842 3.12252 D22 -3.04172 -0.00383 -0.00045 -0.00415 -0.00460 -3.04631 D23 0.05469 -0.00086 -0.00576 -0.00173 -0.00749 0.04720 D24 0.02883 -0.00206 0.00209 -0.00198 0.00010 0.02893 D25 3.12524 0.00091 -0.00323 0.00044 -0.00279 3.12244 D26 -3.04054 -0.00377 -0.00018 -0.00613 -0.00631 -3.04685 D27 0.05985 -0.00103 -0.00697 -0.00441 -0.01137 0.04848 D28 0.03048 -0.00207 0.00057 -0.00198 -0.00141 0.02907 D29 3.13087 0.00067 -0.00621 -0.00026 -0.00647 3.12440 Item Value Threshold Converged? Maximum Force 0.015049 0.000450 NO RMS Force 0.004704 0.000300 NO Maximum Displacement 0.156921 0.001800 NO RMS Displacement 0.051277 0.001200 NO Predicted change in Energy=-3.414614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132501 -1.736619 -0.235360 2 6 0 1.666091 -3.091722 0.242855 3 1 0 1.301094 -1.601122 -1.286705 4 1 0 1.670880 -0.946424 0.269227 5 1 0 2.596403 -3.298105 -0.267616 6 1 0 1.878334 -3.076218 1.294523 7 6 0 -0.313604 -1.618383 0.116447 8 6 0 -1.289109 -1.302477 -0.714311 9 1 0 -0.547867 -1.751765 1.155499 10 1 0 -2.286361 -1.155055 -0.363485 11 1 0 -1.112181 -1.140087 -1.757802 12 6 0 0.692611 -4.166057 -0.113435 13 6 0 0.202973 -5.071026 0.712733 14 1 0 0.425564 -4.220565 -1.151752 15 1 0 -0.424179 -5.859232 0.359452 16 1 0 0.447350 -5.075042 1.755183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532877 0.000000 3 H 1.073363 2.166718 0.000000 4 H 1.081142 2.145466 1.728090 0.000000 5 H 2.140627 1.081043 2.365612 2.583640 0.000000 6 H 2.165949 1.072983 3.028507 2.372824 1.733532 7 C 1.492973 2.471012 2.139248 2.100726 3.381880 8 C 2.506406 3.584797 2.669452 3.139371 4.390816 9 H 2.181366 2.744087 3.066873 2.521288 3.781911 10 H 3.470339 4.442995 3.731105 4.012930 5.333220 11 H 2.777099 3.940850 2.501675 3.448445 4.542167 12 C 2.471950 1.492917 2.885430 3.386662 2.097983 13 C 3.589035 2.505822 4.152573 4.400431 3.135736 14 H 2.740350 2.181312 2.765184 3.780210 2.518961 15 H 4.446683 3.470149 4.880359 5.341638 4.009551 16 H 3.946741 2.775973 4.695752 4.555280 3.444945 6 7 8 9 10 6 H 0.000000 7 C 2.884050 0.000000 8 C 4.149008 1.319683 0.000000 9 H 2.767663 1.073452 2.060944 0.000000 10 H 4.876940 2.082493 1.067392 2.384478 0.000000 11 H 4.691318 2.092677 1.070769 3.029839 1.822922 12 C 2.139167 2.748811 3.533887 2.996295 4.242986 13 C 2.669189 3.541632 4.297060 3.431806 4.763387 14 H 3.066648 2.987649 3.412725 3.516524 4.168123 15 H 3.731098 4.249244 4.760786 4.185722 5.110737 16 H 2.501044 3.900385 4.831763 3.520546 5.227640 11 12 13 14 15 11 H 0.000000 12 C 3.888150 0.000000 13 C 4.825501 1.319572 0.000000 14 H 3.495897 1.073492 2.061343 0.000000 15 H 5.217896 2.082711 1.067425 2.385588 0.000000 16 H 5.500643 2.092401 1.070718 3.029996 1.822795 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 -0.766460 1.119911 -0.045797 2 6 0 0.763771 1.119167 0.044236 3 1 0 -1.097245 1.323198 -1.046479 4 1 0 -1.157047 1.912790 0.576819 5 1 0 1.148998 1.906730 -0.588219 6 1 0 1.093983 1.325558 1.044063 7 6 0 -1.296007 -0.180208 0.462376 8 6 0 -2.138626 -0.973751 -0.171538 9 1 0 -0.993570 -0.443823 1.458036 10 1 0 -2.535394 -1.845753 0.299113 11 1 0 -2.488629 -0.752795 -1.159072 12 6 0 1.293397 -0.182353 -0.460089 13 6 0 2.144680 -0.967917 0.171952 14 1 0 0.982227 -0.454009 -1.450927 15 1 0 2.540655 -1.842137 -0.295317 16 1 0 2.501492 -0.738855 1.155138 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7030147 2.3743608 1.8735439 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 221.9223373891 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) = -231.686793396 A.U. after 11 cycles Convg = 0.3255D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001042329 0.005358824 0.008502993 2 6 0.004498009 -0.002456778 -0.009568301 3 1 -0.002160479 -0.002007462 -0.008448590 4 1 0.003525464 0.003383355 0.001407410 5 1 0.005465235 -0.000374064 -0.000396049 6 1 -0.002257459 -0.000251998 0.008390480 7 6 -0.014610072 0.014497217 -0.003407971 8 6 0.008975654 0.000847338 0.004745373 9 1 0.000847075 -0.001876318 0.002384087 10 1 -0.005226930 -0.002389204 -0.000401968 11 1 -0.000115720 0.000332817 -0.003004261 12 6 -0.001101708 -0.020205808 0.003367860 13 6 0.006873841 0.005513730 -0.004675274 14 1 -0.000597982 0.001858106 -0.002304460 15 1 -0.005350199 -0.001856829 0.000371150 16 1 0.000192941 -0.000372926 0.003037524 ------------------------------------------------------------------- Cartesian Forces: Max 0.020205808 RMS 0.005762587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018175879 RMS 0.005028761 Search for a local minimum. Step number 20 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 18 19 20 DE= -5.07D-04 DEPred=-3.41D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.0125D+00 8.3482D-01 Trust test= 1.49D+00 RLast= 2.78D-01 DXMaxT set to 8.35D-01 ITU= 1 1 1 1 1 1 1 1 -1 0 -1 -1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00238 0.00290 0.01417 0.01740 Eigenvalues --- 0.03067 0.03081 0.03135 0.04327 0.04608 Eigenvalues --- 0.04904 0.05461 0.05553 0.07659 0.08806 Eigenvalues --- 0.12498 0.12872 0.15478 0.15910 0.15981 Eigenvalues --- 0.16000 0.16000 0.16028 0.21585 0.21879 Eigenvalues --- 0.22007 0.24002 0.27073 0.28523 0.30845 Eigenvalues --- 0.31300 0.31353 0.31367 0.33872 0.33875 Eigenvalues --- 0.33875 0.33909 0.33937 0.34052 0.59510 Eigenvalues --- 0.60480 3.64606 RFO step: Lambda=-6.52151614D-04 EMin= 1.23500511D-03 Quartic linear search produced a step of 1.03870. Iteration 1 RMS(Cart)= 0.03186964 RMS(Int)= 0.00049497 Iteration 2 RMS(Cart)= 0.00097980 RMS(Int)= 0.00005896 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00005896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89672 0.01818 -0.01287 0.00560 -0.00726 2.88945 R2 2.02836 0.00768 0.00307 0.00587 0.00894 2.03731 R3 2.04306 0.00489 0.00361 0.00415 0.00776 2.05082 R4 2.82131 0.01079 -0.00238 0.00533 0.00295 2.82426 R5 2.04288 0.00496 0.00296 0.00400 0.00696 2.04984 R6 2.02764 0.00777 0.00295 0.00587 0.00882 2.03646 R7 2.82121 0.01088 -0.00168 0.00559 0.00391 2.82511 R8 2.49384 -0.00382 -0.00048 -0.00174 -0.00222 2.49162 R9 2.02853 0.00236 0.00150 0.00154 0.00304 2.03157 R10 2.01708 0.00442 0.00130 0.00309 0.00439 2.02147 R11 2.02346 0.00296 0.00173 0.00267 0.00440 2.02786 R12 2.49363 -0.00368 -0.00062 -0.00184 -0.00246 2.49117 R13 2.02861 0.00228 0.00178 0.00161 0.00339 2.03200 R14 2.01714 0.00439 0.00130 0.00305 0.00435 2.02149 R15 2.02336 0.00300 0.00176 0.00272 0.00448 2.02785 A1 1.94174 -0.00565 -0.00186 -0.00656 -0.00840 1.93333 A2 1.90411 -0.00428 -0.00485 -0.00670 -0.01153 1.89259 A3 1.91099 0.01685 -0.01032 0.00671 -0.00356 1.90743 A4 1.86154 0.00328 -0.00167 0.00058 -0.00133 1.86020 A5 1.95298 -0.00622 0.00942 -0.00209 0.00725 1.96023 A6 1.89070 -0.00455 0.00968 0.00805 0.01766 1.90836 A7 1.89760 -0.00346 -0.00340 -0.00367 -0.00703 1.89057 A8 1.94106 -0.00539 -0.00167 -0.00657 -0.00823 1.93283 A9 1.91211 0.01610 -0.01133 0.00538 -0.00591 1.90620 A10 1.87062 0.00254 -0.00272 -0.00203 -0.00496 1.86566 A11 1.88712 -0.00420 0.01037 0.00982 0.02012 1.90723 A12 1.95335 -0.00601 0.00914 -0.00270 0.00634 1.95969 A13 2.19766 -0.00204 0.00657 -0.00027 0.00622 2.20388 A14 2.01488 -0.00050 -0.00219 -0.00046 -0.00273 2.01215 A15 2.06891 0.00262 -0.00411 0.00172 -0.00247 2.06644 A16 2.11388 0.00163 -0.00431 -0.00059 -0.00491 2.10897 A17 2.12662 -0.00016 0.00034 0.00041 0.00074 2.12736 A18 2.04175 -0.00134 0.00386 0.00041 0.00426 2.04601 A19 2.19698 -0.00193 0.00662 -0.00032 0.00625 2.20323 A20 2.01483 -0.00051 -0.00247 -0.00076 -0.00327 2.01155 A21 2.06968 0.00252 -0.00387 0.00178 -0.00214 2.06753 A22 2.11438 0.00156 -0.00413 -0.00068 -0.00482 2.10956 A23 2.12638 -0.00012 0.00019 0.00045 0.00064 2.12702 A24 2.04155 -0.00132 0.00374 0.00037 0.00411 2.04566 D1 0.67345 0.00197 0.08877 -0.02659 0.06219 0.73564 D2 2.72913 -0.00022 0.08234 -0.03519 0.04716 2.77629 D3 -1.38546 -0.00017 0.08477 -0.03937 0.04542 -1.34004 D4 -1.37552 0.00393 0.09495 -0.01929 0.07563 -1.29990 D5 0.68015 0.00174 0.08851 -0.02789 0.06060 0.74075 D6 2.84875 0.00178 0.09094 -0.03207 0.05887 2.90761 D7 2.84124 0.00210 0.09216 -0.02903 0.06313 2.90437 D8 -1.38627 -0.00009 0.08573 -0.03763 0.04811 -1.33816 D9 0.78233 -0.00005 0.08816 -0.04181 0.04637 0.82870 D10 -2.23329 0.00101 -0.02642 0.01086 -0.01556 -2.24885 D11 0.97285 -0.00073 -0.03109 -0.00763 -0.03872 0.93414 D12 -0.07208 0.00160 -0.02964 0.00584 -0.02389 -0.09597 D13 3.13406 -0.00015 -0.03431 -0.01265 -0.04705 3.08701 D14 1.97516 -0.00083 -0.02040 0.01037 -0.00993 1.96523 D15 -1.10188 -0.00257 -0.02506 -0.00812 -0.03309 -1.13498 D16 -2.24434 0.00125 -0.03111 0.01884 -0.01227 -2.25660 D17 0.96112 -0.00043 -0.03599 0.00568 -0.03031 0.93080 D18 1.97341 -0.00124 -0.02672 0.01452 -0.01211 1.96130 D19 -1.10433 -0.00292 -0.03161 0.00136 -0.03016 -1.13448 D20 -0.08294 0.00178 -0.03502 0.01242 -0.02269 -0.10563 D21 3.12252 0.00010 -0.03990 -0.00075 -0.04074 3.08178 D22 -3.04631 -0.00379 -0.00478 -0.02048 -0.02525 -3.07157 D23 0.04720 -0.00062 -0.00778 -0.01479 -0.02257 0.02463 D24 0.02893 -0.00211 0.00011 -0.00155 -0.00144 0.02748 D25 3.12244 0.00107 -0.00290 0.00414 0.00124 3.12368 D26 -3.04685 -0.00369 -0.00656 -0.01659 -0.02315 -3.07000 D27 0.04848 -0.00062 -0.01181 -0.01292 -0.02473 0.02375 D28 0.02907 -0.00206 -0.00147 -0.00314 -0.00461 0.02446 D29 3.12440 0.00100 -0.00672 0.00053 -0.00619 3.11821 Item Value Threshold Converged? Maximum Force 0.018176 0.000450 NO RMS Force 0.005029 0.000300 NO Maximum Displacement 0.100542 0.001800 NO RMS Displacement 0.031782 0.001200 NO Predicted change in Energy=-5.369949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133929 -1.744678 -0.253004 2 6 0 1.663278 -3.084671 0.259001 3 1 0 1.295609 -1.650197 -1.314713 4 1 0 1.701137 -0.948726 0.218696 5 1 0 2.620181 -3.276636 -0.214412 6 1 0 1.841842 -3.043879 1.320971 7 6 0 -0.308207 -1.610266 0.115523 8 6 0 -1.296292 -1.300269 -0.700601 9 1 0 -0.530630 -1.749082 1.158122 10 1 0 -2.290896 -1.164891 -0.330836 11 1 0 -1.134995 -1.133208 -1.748270 12 6 0 0.702445 -4.167889 -0.113051 13 6 0 0.197867 -5.074920 0.699679 14 1 0 0.445167 -4.214565 -1.156061 15 1 0 -0.434752 -5.853487 0.328275 16 1 0 0.434818 -5.092532 1.746134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529033 0.000000 3 H 1.078097 2.160896 0.000000 4 H 1.085249 2.136662 1.734318 0.000000 5 H 2.134791 1.084727 2.368640 2.539959 0.000000 6 H 2.160200 1.077651 3.031097 2.371598 1.737063 7 C 1.494534 2.466010 2.149278 2.117957 3.385424 8 C 2.510739 3.586639 2.686547 3.154880 4.413747 9 H 2.182213 2.721296 3.075686 2.550270 3.760968 10 H 3.474426 4.434970 3.750541 4.035473 5.347121 11 H 2.785270 3.958242 2.522516 3.456390 4.587848 12 C 2.465303 1.494986 2.852123 3.386806 2.117148 13 C 3.588082 2.510521 4.122079 4.417764 3.152299 14 H 2.718501 2.182396 2.706364 3.759405 2.548941 15 H 4.436323 3.474603 4.833343 5.350768 4.033272 16 H 3.961495 2.784274 4.686087 4.594319 3.452104 6 7 8 9 10 6 H 0.000000 7 C 2.851501 0.000000 8 C 4.120050 1.318510 0.000000 9 H 2.707701 1.075060 2.059738 0.000000 10 H 4.831003 2.080542 1.069716 2.378405 0.000000 11 H 4.683211 2.094013 1.073097 3.031777 1.829271 12 C 2.148963 2.759547 3.544490 2.997831 4.245648 13 C 2.685848 3.549813 4.294332 3.435415 4.748076 14 H 3.075207 2.994473 3.425382 3.519408 4.179420 15 H 3.749963 4.250435 4.746855 4.188554 5.085532 16 H 2.521400 3.916268 4.833685 3.529378 5.212455 11 12 13 14 15 11 H 0.000000 12 C 3.906331 0.000000 13 C 4.827636 1.318269 0.000000 14 H 3.513173 1.075286 2.060374 0.000000 15 H 5.204172 2.080679 1.069727 2.379827 0.000000 16 H 5.509212 2.093599 1.073090 3.032106 1.829079 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 -0.762079 1.118399 -0.066028 2 6 0 0.761347 1.118416 0.064806 3 1 0 -1.058199 1.301109 -1.086431 4 1 0 -1.157160 1.939860 0.522936 5 1 0 1.154599 1.936373 -0.529275 6 1 0 1.056828 1.301854 1.084793 7 6 0 -1.302650 -0.172135 0.459270 8 6 0 -2.139442 -0.978542 -0.163590 9 1 0 -0.993077 -0.427687 1.456573 10 1 0 -2.521412 -1.852619 0.320539 11 1 0 -2.497450 -0.769438 -1.153359 12 6 0 1.300115 -0.174553 -0.457633 13 6 0 2.142372 -0.975775 0.164042 14 1 0 0.986730 -0.433300 -1.453163 15 1 0 2.523924 -1.851426 -0.317589 16 1 0 2.507240 -0.759587 1.149768 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6818863 2.3747313 1.8711999 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 221.7973960848 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) = -231.687526287 A.U. after 10 cycles Convg = 0.4075D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003321911 0.008687386 0.005899601 2 6 0.007365240 -0.003812117 -0.006471827 3 1 -0.003636632 -0.001689781 -0.005095853 4 1 0.000195386 0.002508565 0.000145237 5 1 0.002337038 -0.001840179 0.000215380 6 1 -0.003339922 -0.001344424 0.005229213 7 6 -0.012315964 0.012934778 -0.001638164 8 6 0.007260659 0.001768990 0.002907209 9 1 0.001334079 -0.001307383 0.001402472 10 1 -0.003595308 -0.001948728 -0.001438813 11 1 -0.000786911 -0.000221532 -0.001278768 12 6 0.000357157 -0.017757270 0.001311018 13 6 0.006411157 0.003405327 -0.002774650 14 1 -0.000107137 0.001933872 -0.001149022 15 1 -0.003929124 -0.001038635 0.001402959 16 1 -0.000871628 -0.000278869 0.001334008 ------------------------------------------------------------------- Cartesian Forces: Max 0.017757270 RMS 0.004885868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020713458 RMS 0.004917516 Search for a local minimum. Step number 21 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 19 20 21 DE= -7.33D-04 DEPred=-5.37D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 1.4040D+00 6.2703D-01 Trust test= 1.36D+00 RLast= 2.09D-01 DXMaxT set to 8.35D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 0 0 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00238 0.00291 0.01414 0.01759 Eigenvalues --- 0.03063 0.03082 0.03146 0.04367 0.04589 Eigenvalues --- 0.04931 0.05577 0.05648 0.08270 0.08722 Eigenvalues --- 0.12464 0.12813 0.15475 0.15990 0.16000 Eigenvalues --- 0.16000 0.16003 0.16030 0.21799 0.21910 Eigenvalues --- 0.22004 0.24159 0.28374 0.28523 0.31162 Eigenvalues --- 0.31344 0.31352 0.32337 0.33874 0.33875 Eigenvalues --- 0.33875 0.33908 0.33955 0.35151 0.59869 Eigenvalues --- 0.60480 2.72124 RFO step: Lambda=-9.11506706D-04 EMin= 9.61408471D-04 Quartic linear search produced a step of 0.74960. Iteration 1 RMS(Cart)= 0.09090687 RMS(Int)= 0.00335008 Iteration 2 RMS(Cart)= 0.00768794 RMS(Int)= 0.00004350 Iteration 3 RMS(Cart)= 0.00002280 RMS(Int)= 0.00004247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88945 0.02071 -0.00544 -0.00558 -0.01102 2.87843 R2 2.03731 0.00432 0.00671 -0.00309 0.00362 2.04093 R3 2.05082 0.00201 0.00582 -0.00272 0.00310 2.05392 R4 2.82426 0.00882 0.00221 -0.00251 -0.00030 2.82396 R5 2.04984 0.00229 0.00522 -0.00268 0.00253 2.05237 R6 2.03646 0.00455 0.00661 -0.00299 0.00362 2.04008 R7 2.82511 0.00873 0.00293 -0.00263 0.00030 2.82542 R8 2.49162 -0.00237 -0.00166 0.00092 -0.00074 2.49088 R9 2.03157 0.00125 0.00228 -0.00049 0.00179 2.03336 R10 2.02147 0.00260 0.00329 -0.00192 0.00137 2.02284 R11 2.02786 0.00110 0.00330 -0.00199 0.00131 2.02916 R12 2.49117 -0.00208 -0.00184 0.00111 -0.00073 2.49043 R13 2.03200 0.00106 0.00254 -0.00061 0.00194 2.03393 R14 2.02149 0.00259 0.00326 -0.00187 0.00139 2.02288 R15 2.02785 0.00111 0.00336 -0.00203 0.00133 2.02918 A1 1.93333 -0.00513 -0.00630 0.00345 -0.00285 1.93048 A2 1.89259 -0.00293 -0.00864 0.00587 -0.00276 1.88983 A3 1.90743 0.01713 -0.00267 -0.00549 -0.00813 1.89929 A4 1.86020 0.00322 -0.00100 0.00183 0.00066 1.86086 A5 1.96023 -0.00678 0.00543 -0.00038 0.00498 1.96521 A6 1.90836 -0.00604 0.01324 -0.00492 0.00827 1.91663 A7 1.89057 -0.00270 -0.00527 0.00288 -0.00236 1.88821 A8 1.93283 -0.00509 -0.00617 0.00349 -0.00268 1.93015 A9 1.90620 0.01717 -0.00443 -0.00366 -0.00807 1.89813 A10 1.86566 0.00291 -0.00372 0.00347 -0.00040 1.86526 A11 1.90723 -0.00599 0.01508 -0.00638 0.00866 1.91589 A12 1.95969 -0.00674 0.00475 0.00031 0.00498 1.96467 A13 2.20388 -0.00308 0.00466 -0.00098 0.00362 2.20750 A14 2.01215 -0.00022 -0.00205 -0.00013 -0.00223 2.00992 A15 2.06644 0.00333 -0.00185 0.00072 -0.00119 2.06525 A16 2.10897 0.00226 -0.00368 0.00233 -0.00135 2.10763 A17 2.12736 -0.00018 0.00056 -0.00038 0.00018 2.12753 A18 2.04601 -0.00197 0.00320 -0.00196 0.00124 2.04725 A19 2.20323 -0.00295 0.00468 -0.00078 0.00386 2.20708 A20 2.01155 -0.00017 -0.00245 0.00012 -0.00239 2.00916 A21 2.06753 0.00317 -0.00161 0.00054 -0.00111 2.06642 A22 2.10956 0.00219 -0.00361 0.00239 -0.00122 2.10835 A23 2.12702 -0.00012 0.00048 -0.00030 0.00018 2.12720 A24 2.04566 -0.00194 0.00308 -0.00194 0.00114 2.04680 D1 0.73564 0.00163 0.04661 0.11599 0.16260 0.89824 D2 2.77629 0.00067 0.03535 0.12387 0.15923 2.93552 D3 -1.34004 0.00061 0.03405 0.12409 0.15816 -1.18188 D4 -1.29990 0.00236 0.05669 0.10837 0.16503 -1.13487 D5 0.74075 0.00140 0.04543 0.11624 0.16165 0.90241 D6 2.90761 0.00134 0.04413 0.11646 0.16058 3.06819 D7 2.90437 0.00148 0.04732 0.11403 0.16134 3.06572 D8 -1.33816 0.00052 0.03606 0.12190 0.15797 -1.18019 D9 0.82870 0.00046 0.03476 0.12212 0.15690 0.98560 D10 -2.24885 0.00106 -0.01166 -0.02421 -0.03588 -2.28473 D11 0.93414 -0.00014 -0.02902 -0.01284 -0.04187 0.89227 D12 -0.09597 0.00218 -0.01791 -0.02402 -0.04198 -0.13795 D13 3.08701 0.00098 -0.03527 -0.01265 -0.04798 3.03904 D14 1.96523 -0.00194 -0.00745 -0.02519 -0.03257 1.93266 D15 -1.13498 -0.00314 -0.02481 -0.01382 -0.03856 -1.17353 D16 -2.25660 0.00120 -0.00919 -0.02860 -0.03780 -2.29440 D17 0.93080 -0.00011 -0.02272 -0.02557 -0.04830 0.88250 D18 1.96130 -0.00207 -0.00908 -0.02621 -0.03523 1.92607 D19 -1.13448 -0.00338 -0.02260 -0.02319 -0.04573 -1.18021 D20 -0.10563 0.00240 -0.01701 -0.02654 -0.04362 -0.14924 D21 3.08178 0.00109 -0.03054 -0.02352 -0.05412 3.02766 D22 -3.07157 -0.00301 -0.01893 0.00844 -0.01049 -3.08206 D23 0.02463 -0.00005 -0.01692 0.00826 -0.00866 0.01597 D24 0.02748 -0.00187 -0.00108 -0.00326 -0.00435 0.02314 D25 3.12368 0.00110 0.00093 -0.00345 -0.00252 3.12116 D26 -3.07000 -0.00306 -0.01735 0.00196 -0.01540 -3.08540 D27 0.02375 0.00006 -0.01854 0.00586 -0.01269 0.01107 D28 0.02446 -0.00180 -0.00346 -0.00116 -0.00462 0.01984 D29 3.11821 0.00132 -0.00464 0.00273 -0.00190 3.11631 Item Value Threshold Converged? Maximum Force 0.020713 0.000450 NO RMS Force 0.004918 0.000300 NO Maximum Displacement 0.270379 0.001800 NO RMS Displacement 0.091117 0.001200 NO Predicted change in Energy=-6.961586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124879 -1.770328 -0.297511 2 6 0 1.638775 -3.071898 0.304125 3 1 0 1.241268 -1.775814 -1.371219 4 1 0 1.738788 -0.955614 0.077562 5 1 0 2.642959 -3.245658 -0.071333 6 1 0 1.715590 -2.989574 1.377802 7 6 0 -0.294556 -1.571154 0.125216 8 6 0 -1.310739 -1.269979 -0.658429 9 1 0 -0.473299 -1.657288 1.182771 10 1 0 -2.284269 -1.094539 -0.249400 11 1 0 -1.193606 -1.151598 -1.719224 12 6 0 0.739098 -4.187093 -0.122939 13 6 0 0.209412 -5.108223 0.656651 14 1 0 0.545331 -4.238315 -1.180424 15 1 0 -0.383961 -5.898842 0.245899 16 1 0 0.384830 -5.123980 1.715905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523200 0.000000 3 H 1.080012 2.155139 0.000000 4 H 1.086887 2.130725 1.737591 0.000000 5 H 2.128924 1.086068 2.411406 2.466575 0.000000 6 H 2.154570 1.079565 3.042254 2.414156 1.739421 7 C 1.494377 2.453979 2.154057 2.125005 3.386973 8 C 2.512538 3.587904 2.697532 3.152796 4.458667 9 H 2.181327 2.689610 3.078418 2.570440 3.715745 10 H 3.475815 4.427935 3.761917 4.038711 5.379274 11 H 2.789169 3.975409 2.537590 3.444674 4.671173 12 C 2.453579 1.495146 2.761276 3.388515 2.124535 13 C 3.590271 2.512762 4.035088 4.463014 3.149803 14 H 2.684468 2.181750 2.566055 3.712545 2.572060 15 H 4.429054 3.476560 4.717606 5.382370 4.037607 16 H 3.981017 2.788645 4.634008 4.678957 3.438235 6 7 8 9 10 6 H 0.000000 7 C 2.760720 0.000000 8 C 4.032606 1.318117 0.000000 9 H 2.569875 1.076007 2.059450 0.000000 10 H 4.715698 2.080013 1.070441 2.376428 0.000000 11 H 4.629594 2.094344 1.073788 3.032514 1.831170 12 C 2.154022 2.823678 3.605293 3.094301 4.326734 13 C 2.697648 3.612100 4.332714 3.556944 4.811344 14 H 3.077886 3.086074 3.539561 3.644722 4.330908 15 H 3.762069 4.330294 4.806569 4.344709 5.190165 16 H 2.537898 3.951510 4.833812 3.610896 5.217557 11 12 13 14 15 11 H 0.000000 12 C 3.936711 0.000000 13 C 4.823704 1.317880 0.000000 14 H 3.583577 1.076310 2.060201 0.000000 15 H 5.201304 2.080238 1.070462 2.378095 0.000000 16 H 5.483738 2.093946 1.073796 3.032966 1.830947 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 -0.751500 1.098729 -0.128600 2 6 0 0.750208 1.099029 0.126377 3 1 0 -0.957954 1.201565 -1.183696 4 1 0 -1.180156 1.970705 0.358469 5 1 0 1.177516 1.967459 -0.366352 6 1 0 0.956227 1.204115 1.180879 7 6 0 -1.338983 -0.146256 0.452811 8 6 0 -2.158849 -0.982535 -0.152078 9 1 0 -1.075803 -0.340855 1.477828 10 1 0 -2.568815 -1.821743 0.370896 11 1 0 -2.473946 -0.833349 -1.167694 12 6 0 1.336103 -0.149453 -0.451102 13 6 0 2.163093 -0.978712 0.153237 14 1 0 1.064009 -0.351764 -1.472610 15 1 0 2.568902 -1.822832 -0.365095 16 1 0 2.489585 -0.818121 1.163510 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7473868 2.3230934 1.8521385 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 221.4137685866 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) = -231.688295913 A.U. after 11 cycles Convg = 0.5531D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004212155 0.010963377 0.005528088 2 6 0.009685772 -0.005171377 -0.006076180 3 1 -0.003848836 -0.001472052 -0.003435603 4 1 -0.001239844 0.002405540 0.000015423 5 1 0.001363405 -0.002735384 0.000213973 6 1 -0.003448520 -0.001619898 0.003635459 7 6 -0.012156037 0.012444713 -0.002144091 8 6 0.006728903 0.001684338 0.002008092 9 1 0.001509513 -0.001105206 0.000926309 10 1 -0.003189898 -0.001648351 -0.001547176 11 1 -0.001070478 -0.000533480 -0.000689906 12 6 -0.000124193 -0.016894803 0.001837908 13 6 0.006005595 0.003096377 -0.001874820 14 1 0.000212888 0.001836273 -0.000628463 15 1 -0.003294086 -0.001041820 0.001488887 16 1 -0.001346340 -0.000208247 0.000742099 ------------------------------------------------------------------- Cartesian Forces: Max 0.016894803 RMS 0.004870207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022223975 RMS 0.004974233 Search for a local minimum. Step number 22 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 21 22 DE= -7.70D-04 DEPred=-6.96D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 5.04D-01 DXNew= 1.4040D+00 1.5130D+00 Trust test= 1.11D+00 RLast= 5.04D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 0 0 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00282 0.00330 0.01412 0.01610 Eigenvalues --- 0.02797 0.03074 0.03083 0.04418 0.04422 Eigenvalues --- 0.05050 0.05558 0.05624 0.07934 0.08630 Eigenvalues --- 0.12408 0.12570 0.15441 0.15993 0.16000 Eigenvalues --- 0.16000 0.16004 0.16031 0.21633 0.21896 Eigenvalues --- 0.22003 0.23465 0.27544 0.28525 0.30249 Eigenvalues --- 0.31332 0.31350 0.31418 0.33766 0.33875 Eigenvalues --- 0.33875 0.33880 0.33920 0.33966 0.59767 Eigenvalues --- 0.60480 1.20054 RFO step: Lambda=-2.35459720D-03 EMin= 2.38170890D-03 Quartic linear search produced a step of 0.21704. Iteration 1 RMS(Cart)= 0.03464856 RMS(Int)= 0.00078292 Iteration 2 RMS(Cart)= 0.00086278 RMS(Int)= 0.00016038 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00016038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87843 0.02222 -0.00239 0.02114 0.01874 2.89717 R2 2.04093 0.00301 0.00079 0.01714 0.01792 2.05885 R3 2.05392 0.00111 0.00067 0.01198 0.01265 2.06657 R4 2.82396 0.00880 -0.00006 0.01645 0.01639 2.84035 R5 2.05237 0.00162 0.00055 0.01067 0.01122 2.06359 R6 2.04008 0.00325 0.00079 0.01737 0.01815 2.05824 R7 2.82542 0.00853 0.00007 0.01782 0.01788 2.84330 R8 2.49088 -0.00188 -0.00016 -0.00492 -0.00508 2.48580 R9 2.03336 0.00075 0.00039 0.00437 0.00476 2.03812 R10 2.02284 0.00204 0.00030 0.00924 0.00954 2.03238 R11 2.02916 0.00051 0.00028 0.00782 0.00811 2.03727 R12 2.49043 -0.00163 -0.00016 -0.00500 -0.00516 2.48527 R13 2.03393 0.00049 0.00042 0.00492 0.00534 2.03927 R14 2.02288 0.00202 0.00030 0.00921 0.00951 2.03239 R15 2.02918 0.00052 0.00029 0.00794 0.00823 2.03741 A1 1.93048 -0.00510 -0.00062 -0.01976 -0.02044 1.91004 A2 1.88983 -0.00223 -0.00060 -0.01761 -0.01864 1.87119 A3 1.89929 0.01716 -0.00177 0.02388 0.02210 1.92139 A4 1.86086 0.00319 0.00014 0.00206 0.00194 1.86280 A5 1.96521 -0.00713 0.00108 -0.01267 -0.01142 1.95379 A6 1.91663 -0.00633 0.00179 0.02341 0.02529 1.94192 A7 1.88821 -0.00203 -0.00051 -0.01192 -0.01293 1.87527 A8 1.93015 -0.00507 -0.00058 -0.01849 -0.01911 1.91104 A9 1.89813 0.01716 -0.00175 0.02168 0.01984 1.91797 A10 1.86526 0.00294 -0.00009 -0.00512 -0.00539 1.85988 A11 1.91589 -0.00627 0.00188 0.02664 0.02852 1.94441 A12 1.96467 -0.00709 0.00108 -0.01309 -0.01185 1.95282 A13 2.20750 -0.00318 0.00079 -0.00414 -0.00364 2.20386 A14 2.00992 -0.00023 -0.00048 -0.00076 -0.00154 2.00838 A15 2.06525 0.00344 -0.00026 0.00620 0.00565 2.07090 A16 2.10763 0.00244 -0.00029 0.00018 -0.00019 2.10744 A17 2.12753 -0.00015 0.00004 0.00125 0.00121 2.12874 A18 2.04725 -0.00218 0.00027 -0.00058 -0.00039 2.04685 A19 2.20708 -0.00311 0.00084 -0.00354 -0.00301 2.20407 A20 2.00916 -0.00014 -0.00052 -0.00111 -0.00194 2.00723 A21 2.06642 0.00329 -0.00024 0.00596 0.00541 2.07183 A22 2.10835 0.00234 -0.00026 0.00018 -0.00012 2.10822 A23 2.12720 -0.00009 0.00004 0.00113 0.00113 2.12833 A24 2.04680 -0.00213 0.00025 -0.00068 -0.00048 2.04633 D1 0.89824 0.00124 0.03529 -0.00842 0.02687 0.92511 D2 2.93552 0.00077 0.03456 -0.03186 0.00293 2.93844 D3 -1.18188 0.00020 0.03433 -0.04579 -0.01131 -1.19319 D4 -1.13487 0.00154 0.03582 0.01039 0.04592 -1.08895 D5 0.90241 0.00106 0.03509 -0.01305 0.02197 0.92438 D6 3.06819 0.00050 0.03485 -0.02698 0.00774 3.07593 D7 3.06572 0.00063 0.03502 -0.02118 0.01375 3.07947 D8 -1.18019 0.00015 0.03429 -0.04462 -0.01019 -1.19038 D9 0.98560 -0.00041 0.03405 -0.05855 -0.02443 0.96117 D10 -2.28473 0.00150 -0.00779 0.02771 0.02006 -2.26466 D11 0.89227 0.00041 -0.00909 -0.01714 -0.02601 0.86625 D12 -0.13795 0.00247 -0.00911 0.01105 0.00191 -0.13604 D13 3.03904 0.00138 -0.01041 -0.03380 -0.04416 2.99488 D14 1.93266 -0.00231 -0.00707 0.02126 0.01397 1.94663 D15 -1.17353 -0.00340 -0.00837 -0.02359 -0.03211 -1.20564 D16 -2.29440 0.00159 -0.00820 0.02281 0.01477 -2.27963 D17 0.88250 0.00051 -0.01048 -0.02191 -0.03216 0.85035 D18 1.92607 -0.00245 -0.00765 0.00904 0.00114 1.92721 D19 -1.18021 -0.00353 -0.00993 -0.03568 -0.04579 -1.22600 D20 -0.14924 0.00261 -0.00947 0.00592 -0.00355 -0.15280 D21 3.02766 0.00153 -0.01175 -0.03880 -0.05048 2.97718 D22 -3.08206 -0.00268 -0.00228 -0.05762 -0.05995 3.14118 D23 0.01597 0.00021 -0.00188 -0.03396 -0.03589 -0.01992 D24 0.02314 -0.00163 -0.00094 -0.01163 -0.01252 0.01061 D25 3.12116 0.00126 -0.00055 0.01202 0.01153 3.13269 D26 -3.08540 -0.00254 -0.00334 -0.06058 -0.06398 3.13381 D27 0.01107 0.00043 -0.00275 -0.04349 -0.04630 -0.03523 D28 0.01984 -0.00150 -0.00100 -0.01468 -0.01563 0.00421 D29 3.11631 0.00148 -0.00041 0.00241 0.00205 3.11836 Item Value Threshold Converged? Maximum Force 0.022224 0.000450 NO RMS Force 0.004974 0.000300 NO Maximum Displacement 0.124256 0.001800 NO RMS Displacement 0.034670 0.001200 NO Predicted change in Energy=-1.244517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120033 -1.760586 -0.285550 2 6 0 1.642048 -3.081325 0.292032 3 1 0 1.236896 -1.767233 -1.368739 4 1 0 1.764439 -0.963532 0.095723 5 1 0 2.657892 -3.223639 -0.082520 6 1 0 1.719238 -2.998987 1.375340 7 6 0 -0.310463 -1.547739 0.123762 8 6 0 -1.310929 -1.242306 -0.673814 9 1 0 -0.508054 -1.672990 1.176611 10 1 0 -2.304455 -1.110140 -0.283791 11 1 0 -1.172578 -1.096865 -1.733039 12 6 0 0.740662 -4.212774 -0.121698 13 6 0 0.228683 -5.129458 0.670251 14 1 0 0.500477 -4.243492 -1.173316 15 1 0 -0.413971 -5.898142 0.279343 16 1 0 0.450583 -5.160688 1.724857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533118 0.000000 3 H 1.089496 2.156188 0.000000 4 H 1.093582 2.130390 1.751824 0.000000 5 H 2.132312 1.092007 2.407220 2.436824 0.000000 6 H 2.156673 1.089171 3.046283 2.404691 1.748398 7 C 1.503050 2.488473 2.161032 2.155760 3.415014 8 C 2.515739 3.610391 2.692561 3.182419 4.475137 9 H 2.190036 2.718240 3.087482 2.614550 3.743412 10 H 3.485714 4.448823 3.761655 4.089183 5.397431 11 H 2.791383 3.995136 2.527385 3.462400 4.681867 12 C 2.486765 1.504609 2.789629 3.413644 2.157706 13 C 3.613498 2.517042 4.059376 4.477004 3.178029 14 H 2.708653 2.191132 2.590823 3.737137 2.623809 15 H 4.448781 3.487383 4.744044 5.397181 4.089041 16 H 4.006320 2.792191 4.658773 4.690033 3.448330 6 7 8 9 10 6 H 0.000000 7 C 2.791460 0.000000 8 C 4.057940 1.315428 0.000000 9 H 2.599729 1.078527 2.062564 0.000000 10 H 4.744529 2.081729 1.075490 2.382567 0.000000 11 H 4.652170 2.096245 1.078078 3.039667 1.838924 12 C 2.161484 2.875330 3.652060 3.113743 4.350327 13 C 2.694033 3.663065 4.391682 3.570204 4.845813 14 H 3.087040 3.099536 3.540878 3.625848 4.298464 15 H 3.762565 4.354415 4.836306 4.320400 5.178418 16 H 2.530731 4.024437 4.920393 3.658360 5.294510 11 12 13 14 15 11 H 0.000000 12 C 3.995722 0.000000 13 C 4.899097 1.315149 0.000000 14 H 3.607446 1.079135 2.063383 0.000000 15 H 5.260935 2.081941 1.075495 2.384177 0.000000 16 H 5.577307 2.095817 1.078150 3.040254 1.838695 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 -0.759067 1.097200 -0.114248 2 6 0 0.757740 1.098209 0.108795 3 1 0 -0.969094 1.198277 -1.178520 4 1 0 -1.158192 1.991863 0.371755 5 1 0 1.159877 1.988242 -0.379679 6 1 0 0.968716 1.205418 1.171946 7 6 0 -1.364699 -0.152100 0.461614 8 6 0 -2.187607 -0.973219 -0.153964 9 1 0 -1.071578 -0.376990 1.474888 10 1 0 -2.568927 -1.846176 0.345256 11 1 0 -2.521634 -0.795982 -1.163550 12 6 0 1.359430 -0.158770 -0.458497 13 6 0 2.193081 -0.968919 0.156565 14 1 0 1.051170 -0.398309 -1.464544 15 1 0 2.564914 -1.851540 -0.332730 16 1 0 2.551478 -0.769202 1.153596 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7601106 2.2671809 1.8174159 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 220.1600489771 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) = -231.689561457 A.U. after 11 cycles Convg = 0.3521D-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 0.006144875 0.008526590 -0.001395717 2 6 0.008645718 -0.003038080 0.001785670 3 1 -0.004325898 0.000412639 0.002794832 4 1 -0.006163142 0.000112565 -0.001460742 5 1 -0.003688211 -0.004186341 0.000543312 6 1 -0.003083470 -0.003121219 -0.002522409 7 6 -0.002944892 0.005453512 0.002135747 8 6 0.000959719 0.002150555 -0.001469427 9 1 0.001552626 -0.000066696 -0.000917355 10 1 0.000751251 -0.000254048 -0.002849227 11 1 -0.001510191 -0.001070712 0.002431694 12 6 0.002073069 -0.005382856 -0.002592153 13 6 0.002615112 -0.001552537 0.001602339 14 1 0.000825563 0.001247477 0.001466457 15 1 0.000626221 0.000545292 0.002735674 16 1 -0.002478350 0.000223858 -0.002288697 ------------------------------------------------------------------- Cartesian Forces: Max 0.008645718 RMS 0.003133366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015309802 RMS 0.003471136 Search for a local minimum. Step number 23 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 21 22 23 DE= -1.27D-03 DEPred=-1.24D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.3612D+00 5.4125D-01 Trust test= 1.02D+00 RLast= 1.80D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 0 0 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00241 0.00306 0.01423 0.01754 Eigenvalues --- 0.03072 0.03077 0.03211 0.04338 0.04485 Eigenvalues --- 0.05042 0.05569 0.05726 0.08766 0.09311 Eigenvalues --- 0.12521 0.12796 0.15382 0.15998 0.16000 Eigenvalues --- 0.16000 0.16025 0.16057 0.21210 0.21909 Eigenvalues --- 0.22002 0.24132 0.28523 0.28946 0.31041 Eigenvalues --- 0.31348 0.31355 0.32873 0.33875 0.33875 Eigenvalues --- 0.33875 0.33902 0.33960 0.36279 0.60032 Eigenvalues --- 0.60484 0.77461 RFO step: Lambda=-1.46803931D-03 EMin= 2.36609777D-03 Quartic linear search produced a step of 0.05592. Iteration 1 RMS(Cart)= 0.05690067 RMS(Int)= 0.00117610 Iteration 2 RMS(Cart)= 0.00165264 RMS(Int)= 0.00002844 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00002843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89717 0.01531 0.00105 0.00516 0.00621 2.90338 R2 2.05885 -0.00325 0.00100 -0.00273 -0.00173 2.05712 R3 2.06657 -0.00406 0.00071 -0.00483 -0.00412 2.06245 R4 2.84035 0.00183 0.00092 0.00354 0.00446 2.84481 R5 2.06359 -0.00307 0.00063 -0.00328 -0.00265 2.06094 R6 2.05824 -0.00296 0.00102 -0.00264 -0.00163 2.05661 R7 2.84330 0.00125 0.00100 0.00246 0.00346 2.84676 R8 2.48580 0.00118 -0.00028 0.00061 0.00032 2.48612 R9 2.03812 -0.00117 0.00027 -0.00096 -0.00070 2.03742 R10 2.03238 -0.00176 0.00053 -0.00191 -0.00137 2.03101 R11 2.03727 -0.00273 0.00045 -0.00281 -0.00235 2.03492 R12 2.48527 0.00148 -0.00029 0.00080 0.00051 2.48578 R13 2.03927 -0.00165 0.00030 -0.00159 -0.00129 2.03798 R14 2.03239 -0.00176 0.00053 -0.00193 -0.00140 2.03099 R15 2.03741 -0.00276 0.00046 -0.00284 -0.00238 2.03503 A1 1.91004 -0.00189 -0.00114 0.00294 0.00182 1.91186 A2 1.87119 0.00095 -0.00104 0.00968 0.00863 1.87982 A3 1.92139 0.01008 0.00124 0.00726 0.00852 1.92991 A4 1.86280 0.00185 0.00011 0.00526 0.00525 1.86804 A5 1.95379 -0.00475 -0.00064 -0.01150 -0.01216 1.94162 A6 1.94192 -0.00631 0.00141 -0.01272 -0.01136 1.93056 A7 1.87527 0.00039 -0.00072 0.00865 0.00792 1.88320 A8 1.91104 -0.00221 -0.00107 0.00180 0.00076 1.91179 A9 1.91797 0.01093 0.00111 0.00798 0.00910 1.92707 A10 1.85988 0.00223 -0.00030 0.00646 0.00605 1.86593 A11 1.94441 -0.00652 0.00159 -0.01215 -0.01062 1.93379 A12 1.95282 -0.00495 -0.00066 -0.01193 -0.01261 1.94021 A13 2.20386 -0.00349 -0.00020 -0.00803 -0.00825 2.19561 A14 2.00838 0.00035 -0.00009 0.00170 0.00160 2.00998 A15 2.07090 0.00314 0.00032 0.00631 0.00661 2.07751 A16 2.10744 0.00246 -0.00001 0.00779 0.00776 2.11520 A17 2.12874 -0.00017 0.00007 -0.00090 -0.00085 2.12789 A18 2.04685 -0.00226 -0.00002 -0.00678 -0.00681 2.04004 A19 2.20407 -0.00349 -0.00017 -0.00806 -0.00825 2.19582 A20 2.00723 0.00047 -0.00011 0.00213 0.00201 2.00923 A21 2.07183 0.00302 0.00030 0.00600 0.00628 2.07811 A22 2.10822 0.00234 -0.00001 0.00723 0.00721 2.11543 A23 2.12833 -0.00008 0.00006 -0.00051 -0.00046 2.12787 A24 2.04633 -0.00222 -0.00003 -0.00653 -0.00658 2.03975 D1 0.92511 0.00033 0.00150 0.09409 0.09560 1.02071 D2 2.93844 0.00203 0.00016 0.10731 0.10749 3.04594 D3 -1.19319 0.00159 -0.00063 0.09884 0.09821 -1.09499 D4 -1.08895 -0.00140 0.00257 0.08119 0.08376 -1.00519 D5 0.92438 0.00030 0.00123 0.09441 0.09565 1.02003 D6 3.07593 -0.00014 0.00043 0.08594 0.08636 -3.12089 D7 3.07947 -0.00021 0.00077 0.08645 0.08721 -3.11651 D8 -1.19038 0.00149 -0.00057 0.09967 0.09910 -1.09128 D9 0.96117 0.00105 -0.00137 0.09120 0.08981 1.05098 D10 -2.26466 0.00084 0.00112 -0.00397 -0.00286 -2.26752 D11 0.86625 0.00090 -0.00145 -0.00515 -0.00660 0.85965 D12 -0.13604 0.00227 0.00011 -0.00297 -0.00291 -0.13895 D13 2.99488 0.00234 -0.00247 -0.00414 -0.00666 2.98822 D14 1.94663 -0.00287 0.00078 -0.01268 -0.01186 1.93477 D15 -1.20564 -0.00280 -0.00180 -0.01386 -0.01560 -1.22125 D16 -2.27963 0.00081 0.00083 0.00075 0.00158 -2.27806 D17 0.85035 0.00087 -0.00180 0.00794 0.00614 0.85649 D18 1.92721 -0.00265 0.00006 -0.00754 -0.00743 1.91977 D19 -1.22600 -0.00259 -0.00256 -0.00035 -0.00287 -1.22887 D20 -0.15280 0.00228 -0.00020 0.00054 0.00030 -0.15250 D21 2.97718 0.00234 -0.00282 0.00773 0.00486 2.98205 D22 3.14118 -0.00044 -0.00335 -0.00159 -0.00495 3.13623 D23 -0.01992 0.00084 -0.00201 0.00503 0.00302 -0.01690 D24 0.01061 -0.00049 -0.00070 -0.00035 -0.00104 0.00957 D25 3.13269 0.00079 0.00064 0.00628 0.00693 3.13962 D26 3.13381 -0.00023 -0.00358 0.00891 0.00533 3.13914 D27 -0.03523 0.00148 -0.00259 0.01741 0.01482 -0.02041 D28 0.00421 -0.00027 -0.00087 0.00151 0.00064 0.00485 D29 3.11836 0.00144 0.00011 0.01001 0.01012 3.12848 Item Value Threshold Converged? Maximum Force 0.015310 0.000450 NO RMS Force 0.003471 0.000300 NO Maximum Displacement 0.153223 0.001800 NO RMS Displacement 0.056991 0.001200 NO Predicted change in Energy=-7.969326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106665 -1.771146 -0.301686 2 6 0 1.625423 -3.083327 0.306266 3 1 0 1.180204 -1.818456 -1.386751 4 1 0 1.767703 -0.968049 0.028795 5 1 0 2.657847 -3.218030 -0.018343 6 1 0 1.643048 -2.999836 1.391225 7 6 0 -0.308680 -1.507412 0.138200 8 6 0 -1.316223 -1.204419 -0.651643 9 1 0 -0.482954 -1.594560 1.198606 10 1 0 -2.301484 -1.035135 -0.257028 11 1 0 -1.194382 -1.103884 -1.716827 12 6 0 0.770090 -4.241731 -0.136303 13 6 0 0.248897 -5.158296 0.650201 14 1 0 0.581559 -4.292697 -1.196923 15 1 0 -0.354396 -5.954539 0.253805 16 1 0 0.417185 -5.158381 1.713860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536404 0.000000 3 H 1.088582 2.159728 0.000000 4 H 1.091400 2.138139 1.752746 0.000000 5 H 2.140075 1.090603 2.452504 2.420123 0.000000 6 H 2.159476 1.088309 3.054019 2.449472 1.750517 7 C 1.505409 2.500502 2.153834 2.148080 3.427973 8 C 2.512775 3.619554 2.673869 3.166934 4.499881 9 H 2.192931 2.730925 3.082254 2.612744 3.739151 10 H 3.487002 4.464637 3.743262 4.079764 5.423740 11 H 2.782567 3.995298 2.501644 3.440872 4.711064 12 C 2.498885 1.506440 2.757548 3.426293 2.150698 13 C 3.621415 2.513685 4.021323 4.500121 3.164589 14 H 2.726794 2.193583 2.552700 3.736657 2.618192 15 H 4.465877 3.488022 4.706762 5.423931 4.078745 16 H 4.001396 2.783345 4.620723 4.714046 3.433083 6 7 8 9 10 6 H 0.000000 7 C 2.758014 0.000000 8 C 4.019219 1.315599 0.000000 9 H 2.555736 1.078158 2.066390 0.000000 10 H 4.704904 2.085789 1.074763 2.395595 0.000000 11 H 4.615803 2.094858 1.076833 3.040829 1.833415 12 C 2.153532 2.952219 3.720691 3.218635 4.442003 13 C 2.674272 3.728537 4.447195 3.679208 4.932338 14 H 3.081682 3.214482 3.665566 3.761873 4.450511 15 H 3.743499 4.448865 4.930375 4.463025 5.315321 16 H 2.503228 4.042172 4.922817 3.711678 5.317585 11 12 13 14 15 11 H 0.000000 12 C 4.025331 0.000000 13 C 4.911632 1.315417 0.000000 14 H 3.686841 1.078452 2.066832 0.000000 15 H 5.302625 2.085753 1.074753 2.396320 0.000000 16 H 5.550289 2.094729 1.076890 3.041231 1.833294 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 -0.756095 1.079019 -0.140386 2 6 0 0.755103 1.079988 0.136775 3 1 0 -0.929410 1.126675 -1.214025 4 1 0 -1.173357 1.990333 0.291533 5 1 0 1.174542 1.989277 -0.295289 6 1 0 0.928262 1.130412 1.210037 7 6 0 -1.403920 -0.138420 0.463286 8 6 0 -2.216112 -0.965991 -0.158222 9 1 0 -1.150327 -0.329319 1.493662 10 1 0 -2.634351 -1.818485 0.345213 11 1 0 -2.501694 -0.818926 -1.186027 12 6 0 1.399769 -0.143142 -0.461322 13 6 0 2.219674 -0.962829 0.160121 14 1 0 1.141336 -0.340412 -1.489600 15 1 0 2.636679 -1.818131 -0.339539 16 1 0 2.517809 -0.803168 1.182527 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8504007 2.2005046 1.7899725 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 219.4570103314 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) = -231.690693123 A.U. after 11 cycles Convg = 0.3427D-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 0.003759788 0.006574326 -0.000908817 2 6 0.005574117 -0.002642774 0.001272777 3 1 -0.002509647 0.000584468 0.002412049 4 1 -0.004148570 0.000099153 -0.000748820 5 1 -0.002722509 -0.002927263 0.000094372 6 1 -0.001520963 -0.002034403 -0.002163407 7 6 -0.002217149 0.002778190 0.000811754 8 6 0.000611579 0.001386362 -0.001011186 9 1 0.001092230 0.000265248 -0.000748116 10 1 0.000586219 -0.000098793 -0.001723829 11 1 -0.000972395 -0.000735009 0.001574872 12 6 0.001453910 -0.003663669 -0.001180594 13 6 0.001634338 -0.000945347 0.001125511 14 1 0.000613430 0.000745992 0.001035610 15 1 0.000320448 0.000493284 0.001700429 16 1 -0.001554826 0.000120234 -0.001542606 ------------------------------------------------------------------- Cartesian Forces: Max 0.006574326 RMS 0.002105359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010687644 RMS 0.002362708 Search for a local minimum. Step number 24 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 22 23 24 DE= -1.13D-03 DEPred=-7.97D-04 R= 1.42D+00 SS= 1.41D+00 RLast= 2.86D-01 DXNew= 2.3612D+00 8.5887D-01 Trust test= 1.42D+00 RLast= 2.86D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 0 0 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00270 0.00399 0.01431 0.01797 Eigenvalues --- 0.03073 0.03082 0.03280 0.04302 0.04409 Eigenvalues --- 0.05019 0.05552 0.05702 0.08690 0.08876 Eigenvalues --- 0.12575 0.12896 0.15114 0.15892 0.15999 Eigenvalues --- 0.16000 0.16001 0.16030 0.19499 0.21931 Eigenvalues --- 0.22002 0.24101 0.27946 0.28524 0.30881 Eigenvalues --- 0.31345 0.31361 0.32148 0.33327 0.33875 Eigenvalues --- 0.33875 0.33875 0.33966 0.33982 0.38800 Eigenvalues --- 0.60293 0.60485 RFO step: Lambda=-5.96736328D-04 EMin= 2.38445176D-03 Quartic linear search produced a step of 1.33343. Iteration 1 RMS(Cart)= 0.06437844 RMS(Int)= 0.00199886 Iteration 2 RMS(Cart)= 0.00289042 RMS(Int)= 0.00015336 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00015334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90338 0.01069 0.00828 0.01628 0.02456 2.92794 R2 2.05712 -0.00260 -0.00230 -0.00162 -0.00392 2.05320 R3 2.06245 -0.00267 -0.00550 -0.00093 -0.00642 2.05602 R4 2.84481 0.00116 0.00594 0.00325 0.00919 2.85401 R5 2.06094 -0.00224 -0.00354 -0.00217 -0.00571 2.05523 R6 2.05661 -0.00234 -0.00217 -0.00097 -0.00314 2.05347 R7 2.84676 0.00076 0.00461 0.00285 0.00746 2.85422 R8 2.48612 0.00065 0.00043 -0.00087 -0.00043 2.48569 R9 2.03742 -0.00093 -0.00093 -0.00094 -0.00187 2.03555 R10 2.03101 -0.00119 -0.00183 0.00037 -0.00146 2.02955 R11 2.03492 -0.00174 -0.00314 0.00055 -0.00259 2.03233 R12 2.48578 0.00084 0.00068 -0.00080 -0.00012 2.48565 R13 2.03798 -0.00116 -0.00172 -0.00055 -0.00228 2.03570 R14 2.03099 -0.00117 -0.00187 0.00045 -0.00142 2.02957 R15 2.03503 -0.00177 -0.00317 0.00046 -0.00271 2.03232 A1 1.91186 -0.00134 0.00243 -0.00401 -0.00138 1.91048 A2 1.87982 0.00072 0.01151 0.00001 0.01161 1.89143 A3 1.92991 0.00678 0.01136 0.01350 0.02493 1.95484 A4 1.86804 0.00113 0.00700 0.00088 0.00746 1.87550 A5 1.94162 -0.00325 -0.01622 -0.00903 -0.02536 1.91627 A6 1.93056 -0.00414 -0.01515 -0.00155 -0.01709 1.91347 A7 1.88320 0.00028 0.01056 -0.00230 0.00842 1.89162 A8 1.91179 -0.00159 0.00101 -0.00202 -0.00079 1.91101 A9 1.92707 0.00761 0.01214 0.01651 0.02875 1.95582 A10 1.86593 0.00145 0.00807 0.00099 0.00864 1.87457 A11 1.93379 -0.00450 -0.01416 -0.00711 -0.02162 1.91217 A12 1.94021 -0.00338 -0.01682 -0.00652 -0.02349 1.91672 A13 2.19561 -0.00210 -0.01100 -0.00476 -0.01581 2.17980 A14 2.00998 0.00015 0.00213 0.00214 0.00423 2.01421 A15 2.07751 0.00195 0.00882 0.00289 0.01167 2.08918 A16 2.11520 0.00143 0.01035 0.00087 0.01118 2.12638 A17 2.12789 -0.00005 -0.00113 0.00054 -0.00064 2.12725 A18 2.04004 -0.00137 -0.00908 -0.00137 -0.01049 2.02955 A19 2.19582 -0.00214 -0.01100 -0.00511 -0.01612 2.17970 A20 2.00923 0.00025 0.00268 0.00234 0.00501 2.01424 A21 2.07811 0.00189 0.00837 0.00272 0.01109 2.08920 A22 2.11543 0.00140 0.00962 0.00143 0.01093 2.12636 A23 2.12787 -0.00004 -0.00061 0.00007 -0.00066 2.12721 A24 2.03975 -0.00134 -0.00877 -0.00129 -0.01017 2.02958 D1 1.02071 0.00008 0.12748 -0.05298 0.07458 1.09529 D2 3.04594 0.00110 0.14334 -0.05416 0.08915 3.13508 D3 -1.09499 0.00083 0.13095 -0.05278 0.07810 -1.01689 D4 -1.00519 -0.00096 0.11169 -0.05190 0.05996 -0.94523 D5 1.02003 0.00007 0.12754 -0.05307 0.07453 1.09456 D6 -3.12089 -0.00020 0.11516 -0.05170 0.06349 -3.05741 D7 -3.11651 -0.00040 0.11629 -0.05807 0.05822 -3.05828 D8 -1.09128 0.00063 0.13215 -0.05925 0.07279 -1.01849 D9 1.05098 0.00036 0.11976 -0.05787 0.06175 1.11273 D10 -2.26752 0.00067 -0.00381 0.05696 0.05315 -2.21437 D11 0.85965 0.00093 -0.00880 0.07940 0.07056 0.93022 D12 -0.13895 0.00144 -0.00388 0.05502 0.05089 -0.08806 D13 2.98822 0.00170 -0.00887 0.07745 0.06830 3.05652 D14 1.93477 -0.00192 -0.01581 0.04930 0.03378 1.96855 D15 -1.22125 -0.00166 -0.02080 0.07173 0.05119 -1.17005 D16 -2.27806 0.00068 0.00210 0.05712 0.05919 -2.21887 D17 0.85649 0.00072 0.00819 0.04840 0.05656 0.91305 D18 1.91977 -0.00169 -0.00991 0.05388 0.04428 1.96405 D19 -1.22887 -0.00166 -0.00383 0.04516 0.04165 -1.18722 D20 -0.15250 0.00160 0.00040 0.06147 0.06158 -0.09091 D21 2.98205 0.00164 0.00649 0.05275 0.05895 3.04100 D22 3.13623 -0.00001 -0.00660 0.01550 0.00892 -3.13804 D23 -0.01690 0.00077 0.00402 0.02002 0.02406 0.00716 D24 0.00957 -0.00027 -0.00139 -0.00771 -0.00912 0.00044 D25 3.13962 0.00051 0.00924 -0.00319 0.00602 -3.13754 D26 3.13914 -0.00017 0.00711 -0.01309 -0.00597 3.13317 D27 -0.02041 0.00100 0.01976 0.00100 0.02076 0.00035 D28 0.00485 -0.00021 0.00085 -0.00406 -0.00321 0.00164 D29 3.12848 0.00097 0.01350 0.01003 0.02352 -3.13118 Item Value Threshold Converged? Maximum Force 0.010688 0.000450 NO RMS Force 0.002363 0.000300 NO Maximum Displacement 0.253556 0.001800 NO RMS Displacement 0.064275 0.001200 NO Predicted change in Energy=-8.464042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092380 -1.766876 -0.295792 2 6 0 1.617784 -3.096598 0.301223 3 1 0 1.119117 -1.821540 -1.380593 4 1 0 1.763576 -0.966026 0.007323 5 1 0 2.655808 -3.220722 0.001331 6 1 0 1.597452 -3.040000 1.386206 7 6 0 -0.311235 -1.454748 0.166127 8 6 0 -1.322661 -1.183949 -0.630041 9 1 0 -0.458587 -1.460384 1.233154 10 1 0 -2.302044 -0.965278 -0.247361 11 1 0 -1.215942 -1.172342 -1.700133 12 6 0 0.811196 -4.285521 -0.164776 13 6 0 0.261411 -5.179208 0.628451 14 1 0 0.689994 -4.372300 -1.231660 15 1 0 -0.309865 -6.003178 0.243489 16 1 0 0.352117 -5.121227 1.698506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549399 0.000000 3 H 1.086507 2.168629 0.000000 4 H 1.088000 2.155684 1.753152 0.000000 5 H 2.155517 1.087582 2.495766 2.424824 0.000000 6 H 2.169115 1.086649 3.060822 2.496055 1.752328 7 C 1.510274 2.536738 2.138407 2.137501 3.456756 8 C 2.506780 3.629283 2.632893 3.158889 4.513899 9 H 2.199343 2.803035 3.074289 2.585548 3.783600 10 H 3.488125 4.495388 3.704286 4.073589 5.452446 11 H 2.766586 3.967139 2.444599 3.440276 4.699073 12 C 2.537676 1.510389 2.764820 3.457701 2.136347 13 C 3.631631 2.506809 4.005728 4.515884 3.156277 14 H 2.797498 2.199531 2.590889 3.780259 2.590525 15 H 4.494816 3.488175 4.708050 5.452324 4.073808 16 H 3.972012 2.766484 4.577890 4.702979 3.435012 6 7 8 9 10 6 H 0.000000 7 C 2.764906 0.000000 8 C 4.004652 1.315369 0.000000 9 H 2.597289 1.077168 2.072326 0.000000 10 H 4.709467 2.091380 1.073989 2.415655 0.000000 11 H 4.574804 2.093126 1.075463 3.043144 1.825661 12 C 2.138940 3.063106 3.793358 3.398228 4.552262 13 C 2.633517 3.796481 4.478301 3.835846 5.009546 14 H 3.074366 3.386499 3.818155 3.984193 4.639928 15 H 3.704603 4.549088 5.001378 4.651724 5.439683 16 H 2.445382 4.028807 4.871259 3.778302 5.301214 11 12 13 14 15 11 H 0.000000 12 C 4.019763 0.000000 13 C 4.864139 1.315352 0.000000 14 H 3.753903 1.077247 2.072389 0.000000 15 H 5.285416 2.091364 1.074001 2.415688 0.000000 16 H 5.440886 2.093078 1.075456 3.043176 1.825686 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 -0.761109 1.065509 -0.148469 2 6 0 0.760023 1.065260 0.146139 3 1 0 -0.921734 1.067082 -1.223035 4 1 0 -1.186740 1.985590 0.246542 5 1 0 1.186458 1.983493 -0.251149 6 1 0 0.921233 1.070355 1.220751 7 6 0 -1.457656 -0.122756 0.471031 8 6 0 -2.230352 -0.965331 -0.179511 9 1 0 -1.289226 -0.258729 1.526224 10 1 0 -2.704930 -1.793952 0.312033 11 1 0 -2.419490 -0.864933 -1.233440 12 6 0 1.457109 -0.124242 -0.470651 13 6 0 2.233407 -0.962548 0.181081 14 1 0 1.276018 -0.271972 -1.522242 15 1 0 2.699511 -1.798512 -0.306146 16 1 0 2.430364 -0.853775 1.232738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8794641 2.1365309 1.7599960 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 218.3868789368 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) = -231.691596922 A.U. after 11 cycles Convg = 0.4058D-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 -0.000438585 -0.000022973 -0.000909583 2 6 0.000300146 -0.000718581 0.001024651 3 1 0.000193535 0.000359623 0.001003772 4 1 -0.000994032 -0.000289205 0.000043022 5 1 -0.000534139 -0.000331340 -0.000138696 6 1 0.000282585 -0.000147259 -0.001108499 7 6 0.001246516 0.000215877 0.000345835 8 6 -0.000849074 -0.000020276 -0.000689327 9 1 0.000183072 0.000035737 -0.000297599 10 1 0.000496536 -0.000029454 -0.000196320 11 1 -0.000079863 -0.000063432 0.000623274 12 6 -0.000099612 0.001506942 -0.000289320 13 6 -0.000782882 -0.000503264 0.000686157 14 1 0.000498197 -0.000120586 0.000338014 15 1 0.000651836 0.000161365 0.000185108 16 1 -0.000074233 -0.000033175 -0.000620490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506942 RMS 0.000565486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001119757 RMS 0.000369402 Search for a local minimum. Step number 25 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 22 23 24 25 DE= -9.04D-04 DEPred=-8.46D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.3612D+00 8.9734D-01 Trust test= 1.07D+00 RLast= 2.99D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 0 0 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00241 0.00394 0.01449 0.01786 Eigenvalues --- 0.03081 0.03081 0.03242 0.04182 0.04465 Eigenvalues --- 0.04964 0.05497 0.05647 0.08626 0.09137 Eigenvalues --- 0.12734 0.13054 0.15197 0.15943 0.15999 Eigenvalues --- 0.16000 0.16001 0.16032 0.20251 0.22001 Eigenvalues --- 0.22005 0.24090 0.27384 0.28524 0.31172 Eigenvalues --- 0.31329 0.31357 0.32059 0.33814 0.33875 Eigenvalues --- 0.33875 0.33875 0.33960 0.34057 0.37929 Eigenvalues --- 0.60261 0.60485 RFO step: Lambda=-1.02068027D-04 EMin= 2.38514427D-03 Quartic linear search produced a step of 0.04395. Iteration 1 RMS(Cart)= 0.02583791 RMS(Int)= 0.00031511 Iteration 2 RMS(Cart)= 0.00039968 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92794 0.00027 0.00108 0.00151 0.00259 2.93053 R2 2.05320 -0.00102 -0.00017 -0.00184 -0.00202 2.05118 R3 2.05602 -0.00081 -0.00028 -0.00158 -0.00186 2.05416 R4 2.85401 -0.00096 0.00040 -0.00213 -0.00172 2.85228 R5 2.05523 -0.00043 -0.00025 -0.00044 -0.00069 2.05454 R6 2.05347 -0.00112 -0.00014 -0.00226 -0.00240 2.05107 R7 2.85422 -0.00099 0.00033 -0.00220 -0.00187 2.85235 R8 2.48569 0.00047 -0.00002 0.00062 0.00060 2.48629 R9 2.03555 -0.00032 -0.00008 -0.00052 -0.00060 2.03495 R10 2.02955 -0.00053 -0.00006 -0.00095 -0.00101 2.02854 R11 2.03233 -0.00063 -0.00011 -0.00119 -0.00130 2.03103 R12 2.48565 0.00049 -0.00001 0.00065 0.00064 2.48630 R13 2.03570 -0.00038 -0.00010 -0.00066 -0.00076 2.03494 R14 2.02957 -0.00054 -0.00006 -0.00098 -0.00104 2.02853 R15 2.03232 -0.00063 -0.00012 -0.00117 -0.00129 2.03103 A1 1.91048 0.00001 -0.00006 0.00144 0.00138 1.91187 A2 1.89143 0.00036 0.00051 -0.00102 -0.00051 1.89092 A3 1.95484 0.00007 0.00110 0.00133 0.00242 1.95726 A4 1.87550 -0.00004 0.00033 -0.00033 -0.00001 1.87549 A5 1.91627 0.00012 -0.00111 0.00362 0.00250 1.91876 A6 1.91347 -0.00053 -0.00075 -0.00518 -0.00594 1.90753 A7 1.89162 0.00036 0.00037 -0.00026 0.00012 1.89174 A8 1.91101 0.00008 -0.00003 0.00059 0.00056 1.91157 A9 1.95582 -0.00026 0.00126 -0.00076 0.00051 1.95633 A10 1.87457 -0.00005 0.00038 0.00011 0.00048 1.87504 A11 1.91217 -0.00026 -0.00095 -0.00225 -0.00321 1.90896 A12 1.91672 0.00015 -0.00103 0.00256 0.00152 1.91823 A13 2.17980 0.00014 -0.00069 0.00090 0.00019 2.17998 A14 2.01421 -0.00020 0.00019 -0.00059 -0.00042 2.01379 A15 2.08918 0.00006 0.00051 -0.00028 0.00022 2.08939 A16 2.12638 0.00001 0.00049 -0.00020 0.00029 2.12667 A17 2.12725 0.00000 -0.00003 -0.00019 -0.00022 2.12703 A18 2.02955 -0.00001 -0.00046 0.00038 -0.00008 2.02947 A19 2.17970 0.00018 -0.00071 0.00109 0.00034 2.18005 A20 2.01424 -0.00021 0.00022 -0.00061 -0.00043 2.01382 A21 2.08920 0.00004 0.00049 -0.00035 0.00010 2.08930 A22 2.12636 0.00001 0.00048 -0.00018 0.00028 2.12664 A23 2.12721 0.00001 -0.00003 -0.00011 -0.00016 2.12704 A24 2.02958 -0.00002 -0.00045 0.00038 -0.00009 2.02950 D1 1.09529 -0.00021 0.00328 -0.00906 -0.00579 1.08950 D2 3.13508 -0.00003 0.00392 -0.00875 -0.00484 3.13024 D3 -1.01689 0.00004 0.00343 -0.00560 -0.00217 -1.01906 D4 -0.94523 -0.00038 0.00264 -0.00889 -0.00625 -0.95148 D5 1.09456 -0.00019 0.00328 -0.00858 -0.00530 1.08926 D6 -3.05741 -0.00013 0.00279 -0.00543 -0.00264 -3.06004 D7 -3.05828 -0.00001 0.00256 -0.00257 -0.00001 -3.05829 D8 -1.01849 0.00018 0.00320 -0.00226 0.00094 -1.01755 D9 1.11273 0.00025 0.00271 0.00089 0.00361 1.11633 D10 -2.21437 0.00013 0.00234 0.02909 0.03142 -2.18295 D11 0.93022 0.00009 0.00310 0.01934 0.02244 0.95266 D12 -0.08806 0.00028 0.00224 0.03435 0.03659 -0.05148 D13 3.05652 0.00024 0.00300 0.02461 0.02761 3.08413 D14 1.96855 -0.00001 0.00148 0.03302 0.03452 2.00306 D15 -1.17005 -0.00005 0.00225 0.02328 0.02554 -1.14452 D16 -2.21887 0.00002 0.00260 0.02919 0.03179 -2.18708 D17 0.91305 0.00034 0.00249 0.04594 0.04843 0.96148 D18 1.96405 -0.00009 0.00195 0.03152 0.03348 1.99753 D19 -1.18722 0.00023 0.00183 0.04828 0.05012 -1.13709 D20 -0.09091 0.00004 0.00271 0.03122 0.03392 -0.05700 D21 3.04100 0.00036 0.00259 0.04798 0.05056 3.09156 D22 -3.13804 0.00005 0.00039 -0.00631 -0.00592 3.13923 D23 0.00716 0.00003 0.00106 -0.00469 -0.00364 0.00353 D24 0.00044 0.00009 -0.00040 0.00382 0.00342 0.00386 D25 -3.13754 0.00007 0.00026 0.00544 0.00570 -3.13184 D26 3.13317 0.00055 -0.00026 0.01802 0.01776 -3.13226 D27 0.00035 0.00018 0.00091 0.00683 0.00774 0.00810 D28 0.00164 0.00022 -0.00014 0.00059 0.00045 0.00209 D29 -3.13118 -0.00015 0.00103 -0.01060 -0.00956 -3.14074 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.098742 0.001800 NO RMS Displacement 0.025893 0.001200 NO Predicted change in Energy=-5.271268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095975 -1.763242 -0.293884 2 6 0 1.622810 -3.096682 0.297108 3 1 0 1.122320 -1.811049 -1.377950 4 1 0 1.765942 -0.964403 0.013691 5 1 0 2.658849 -3.221450 -0.008006 6 1 0 1.607142 -3.044307 1.381108 7 6 0 -0.304063 -1.447622 0.173501 8 6 0 -1.325582 -1.204681 -0.619289 9 1 0 -0.442102 -1.433884 1.241377 10 1 0 -2.303219 -0.987169 -0.233000 11 1 0 -1.229000 -1.218172 -1.689630 12 6 0 0.816331 -4.283272 -0.171806 13 6 0 0.239429 -5.161716 0.619754 14 1 0 0.732758 -4.391566 -1.239925 15 1 0 -0.316955 -5.993902 0.232199 16 1 0 0.299865 -5.086780 1.690207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550770 0.000000 3 H 1.085439 2.170060 0.000000 4 H 1.087015 2.155789 1.751492 0.000000 5 H 2.156541 1.087216 2.495376 2.427347 0.000000 6 H 2.169797 1.085378 3.060781 2.494203 1.751315 7 C 1.509362 2.539196 2.138609 2.131657 3.458072 8 C 2.506356 3.621114 2.633529 3.164794 4.507407 9 H 2.197996 2.814321 3.074174 2.569647 3.791075 10 H 3.487194 4.488292 3.704593 4.076695 5.446536 11 H 2.765993 3.950790 2.444862 3.454761 4.685761 12 C 2.538436 1.509399 2.767725 3.457031 2.132879 13 C 3.621882 2.506433 3.999661 4.507215 3.164223 14 H 2.816914 2.198041 2.613403 3.792686 2.568389 15 H 4.491282 3.487231 4.707478 5.448125 4.074261 16 H 3.951748 2.766117 4.562942 4.685518 3.453722 6 7 8 9 10 6 H 0.000000 7 C 2.767748 0.000000 8 C 3.998335 1.315688 0.000000 9 H 2.610056 1.076849 2.072473 0.000000 10 H 4.704050 2.091383 1.073455 2.416008 0.000000 11 H 4.561568 2.092704 1.074774 3.042456 1.824577 12 C 2.138214 3.068458 3.777003 3.420490 4.538682 13 C 2.633196 3.780082 4.431998 3.840264 4.961763 14 H 3.073999 3.426306 3.844241 4.035472 4.671293 15 H 3.704356 4.546677 4.967795 4.672030 5.406388 16 H 2.444629 3.988559 4.800681 3.754412 5.223177 11 12 13 14 15 11 H 0.000000 12 C 3.985224 0.000000 13 C 4.800112 1.315692 0.000000 14 H 3.757813 1.076842 2.072416 0.000000 15 H 5.228083 2.091366 1.073450 2.415890 0.000000 16 H 5.359744 2.092715 1.074774 3.042432 1.824589 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 -0.761464 1.070054 -0.148406 2 6 0 0.760706 1.070064 0.148048 3 1 0 -0.922301 1.076016 -1.221846 4 1 0 -1.187615 1.987134 0.250294 5 1 0 1.187628 1.987333 -0.249941 6 1 0 0.921214 1.075711 1.221478 7 6 0 -1.461546 -0.115366 0.470333 8 6 0 -2.207619 -0.976635 -0.187411 9 1 0 -1.313097 -0.237739 1.529857 10 1 0 -2.682029 -1.805412 0.302861 11 1 0 -2.371721 -0.892724 -1.246264 12 6 0 1.459332 -0.116710 -0.469830 13 6 0 2.208487 -0.975559 0.187582 14 1 0 1.317173 -0.235193 -1.530651 15 1 0 2.690191 -1.799352 -0.303967 16 1 0 2.373179 -0.890858 1.246280 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8054145 2.1608617 1.7715330 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 218.5269882884 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) = -231.691653606 A.U. after 10 cycles Convg = 0.6827D-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 -0.000075297 0.000288268 -0.000074692 2 6 -0.000596502 0.000007401 0.000165607 3 1 0.000008251 0.000091196 0.000345397 4 1 -0.000028178 0.000029310 -0.000023333 5 1 -0.000268302 -0.000117363 -0.000100229 6 1 0.000072371 -0.000026972 -0.000274686 7 6 0.000260308 -0.000973277 -0.000212844 8 6 -0.000200037 -0.000112649 -0.000075183 9 1 0.000154449 0.000293444 -0.000045676 10 1 0.000163847 0.000145693 -0.000013208 11 1 0.000019158 0.000052610 0.000133340 12 6 0.000668597 0.000118624 0.000162228 13 6 0.000050872 -0.000215455 0.000076552 14 1 -0.000055425 0.000148788 0.000045825 15 1 -0.000068255 0.000192790 0.000019508 16 1 -0.000105857 0.000077591 -0.000128606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973277 RMS 0.000238494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000569698 RMS 0.000168869 Search for a local minimum. Step number 26 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 22 23 24 25 26 DE= -5.67D-05 DEPred=-5.27D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.3612D+00 3.9043D-01 Trust test= 1.08D+00 RLast= 1.30D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 0 0 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00241 0.00348 0.01761 0.01813 Eigenvalues --- 0.03078 0.03168 0.03483 0.04254 0.04570 Eigenvalues --- 0.04970 0.05493 0.05634 0.08601 0.09168 Eigenvalues --- 0.12756 0.12868 0.15175 0.15959 0.15999 Eigenvalues --- 0.16000 0.16001 0.16029 0.20248 0.22002 Eigenvalues --- 0.22333 0.24076 0.26536 0.28524 0.30931 Eigenvalues --- 0.31347 0.31450 0.32369 0.33859 0.33875 Eigenvalues --- 0.33875 0.33876 0.33961 0.34981 0.35776 Eigenvalues --- 0.60275 0.60485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-5.54466805D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09114 -0.09114 Iteration 1 RMS(Cart)= 0.02007457 RMS(Int)= 0.00015640 Iteration 2 RMS(Cart)= 0.00021237 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93053 -0.00028 0.00024 0.00049 0.00073 2.93126 R2 2.05118 -0.00035 -0.00018 -0.00120 -0.00138 2.04980 R3 2.05416 0.00000 -0.00017 -0.00021 -0.00038 2.05378 R4 2.85228 -0.00056 -0.00016 -0.00179 -0.00195 2.85033 R5 2.05454 -0.00021 -0.00006 -0.00069 -0.00075 2.05379 R6 2.05107 -0.00028 -0.00022 -0.00104 -0.00126 2.04981 R7 2.85235 -0.00057 -0.00017 -0.00189 -0.00206 2.85029 R8 2.48629 0.00000 0.00005 0.00000 0.00006 2.48635 R9 2.03495 -0.00006 -0.00005 -0.00022 -0.00028 2.03467 R10 2.02854 -0.00012 -0.00009 -0.00046 -0.00055 2.02798 R11 2.03103 -0.00013 -0.00012 -0.00055 -0.00067 2.03036 R12 2.48630 0.00000 0.00006 0.00000 0.00006 2.48635 R13 2.03494 -0.00006 -0.00007 -0.00024 -0.00031 2.03463 R14 2.02853 -0.00012 -0.00009 -0.00046 -0.00056 2.02797 R15 2.03103 -0.00013 -0.00012 -0.00053 -0.00065 2.03038 A1 1.91187 0.00014 0.00013 0.00021 0.00033 1.91220 A2 1.89092 0.00023 -0.00005 0.00084 0.00080 1.89172 A3 1.95726 -0.00053 0.00022 -0.00125 -0.00103 1.95623 A4 1.87549 -0.00010 0.00000 0.00003 0.00003 1.87553 A5 1.91876 0.00014 0.00023 0.00050 0.00072 1.91949 A6 1.90753 0.00014 -0.00054 -0.00028 -0.00082 1.90671 A7 1.89174 0.00011 0.00001 -0.00029 -0.00028 1.89146 A8 1.91157 0.00003 0.00005 0.00061 0.00066 1.91223 A9 1.95633 -0.00010 0.00005 0.00029 0.00033 1.95666 A10 1.87504 0.00001 0.00004 0.00068 0.00073 1.87577 A11 1.90896 -0.00011 -0.00029 -0.00248 -0.00277 1.90619 A12 1.91823 0.00007 0.00014 0.00117 0.00131 1.91954 A13 2.17998 0.00016 0.00002 0.00083 0.00083 2.18082 A14 2.01379 -0.00016 -0.00004 -0.00082 -0.00087 2.01292 A15 2.08939 0.00000 0.00002 0.00004 0.00005 2.08944 A16 2.12667 -0.00003 0.00003 -0.00005 -0.00003 2.12664 A17 2.12703 0.00000 -0.00002 -0.00014 -0.00017 2.12687 A18 2.02947 0.00003 -0.00001 0.00022 0.00021 2.02968 A19 2.18005 0.00014 0.00003 0.00075 0.00077 2.18081 A20 2.01382 -0.00016 -0.00004 -0.00082 -0.00087 2.01294 A21 2.08930 0.00002 0.00001 0.00013 0.00013 2.08943 A22 2.12664 -0.00002 0.00003 -0.00005 -0.00004 2.12661 A23 2.12704 -0.00001 -0.00001 -0.00014 -0.00016 2.12689 A24 2.02950 0.00003 -0.00001 0.00020 0.00019 2.02968 D1 1.08950 -0.00004 -0.00053 -0.00049 -0.00102 1.08848 D2 3.13024 0.00006 -0.00044 0.00050 0.00006 3.13030 D3 -1.01906 0.00010 -0.00020 0.00261 0.00242 -1.01664 D4 -0.95148 -0.00012 -0.00057 -0.00112 -0.00169 -0.95318 D5 1.08926 -0.00003 -0.00048 -0.00013 -0.00062 1.08864 D6 -3.06004 0.00001 -0.00024 0.00198 0.00174 -3.05830 D7 -3.05829 -0.00012 0.00000 -0.00056 -0.00056 -3.05885 D8 -1.01755 -0.00003 0.00009 0.00043 0.00052 -1.01703 D9 1.11633 0.00001 0.00033 0.00255 0.00287 1.11921 D10 -2.18295 0.00000 0.00286 0.01758 0.02045 -2.16250 D11 0.95266 0.00020 0.00205 0.02898 0.03102 0.98368 D12 -0.05148 -0.00009 0.00333 0.01734 0.02068 -0.03080 D13 3.08413 0.00011 0.00252 0.02874 0.03125 3.11538 D14 2.00306 -0.00005 0.00315 0.01751 0.02066 2.02372 D15 -1.14452 0.00016 0.00233 0.02891 0.03123 -1.11329 D16 -2.18708 0.00011 0.00290 0.02256 0.02546 -2.16162 D17 0.96148 -0.00004 0.00441 0.01279 0.01721 0.97868 D18 1.99753 0.00012 0.00305 0.02441 0.02746 2.02500 D19 -1.13709 -0.00003 0.00457 0.01464 0.01921 -1.11788 D20 -0.05700 0.00013 0.00309 0.02436 0.02746 -0.02954 D21 3.09156 -0.00002 0.00461 0.01459 0.01920 3.11076 D22 3.13923 0.00026 -0.00054 0.00976 0.00922 -3.13474 D23 0.00353 0.00006 -0.00033 0.00396 0.00363 0.00715 D24 0.00386 0.00005 0.00031 -0.00209 -0.00178 0.00208 D25 -3.13184 -0.00015 0.00052 -0.00790 -0.00738 -3.13921 D26 -3.13226 -0.00022 0.00162 -0.00923 -0.00762 -3.13987 D27 0.00810 0.00003 0.00071 -0.00201 -0.00130 0.00679 D28 0.00209 -0.00006 0.00004 0.00093 0.00097 0.00306 D29 -3.14074 0.00019 -0.00087 0.00815 0.00728 -3.13346 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.080645 0.001800 NO RMS Displacement 0.020109 0.001200 NO Predicted change in Energy=-1.602781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099485 -1.761439 -0.291863 2 6 0 1.628032 -3.096016 0.296038 3 1 0 1.124770 -1.806602 -1.375336 4 1 0 1.768088 -0.962179 0.016878 5 1 0 2.663196 -3.219516 -0.011144 6 1 0 1.613487 -3.046629 1.379528 7 6 0 -0.299216 -1.449123 0.178415 8 6 0 -1.327984 -1.227194 -0.611203 9 1 0 -0.427833 -1.408808 1.246647 10 1 0 -2.302552 -1.002760 -0.221943 11 1 0 -1.239139 -1.260847 -1.681416 12 6 0 0.825031 -4.282071 -0.176682 13 6 0 0.225835 -5.148934 0.611123 14 1 0 0.757318 -4.396237 -1.245149 15 1 0 -0.332693 -5.977668 0.220085 16 1 0 0.264675 -5.063875 1.681476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551157 0.000000 3 H 1.084709 2.170104 0.000000 4 H 1.086815 2.156573 1.750762 0.000000 5 H 2.156382 1.086820 2.494814 2.428492 0.000000 6 H 2.170129 1.084713 3.060357 2.495125 1.750927 7 C 1.508332 2.537790 2.137678 2.130013 3.456314 8 C 2.505993 3.612978 2.633556 3.170234 4.500993 9 H 2.196375 2.824343 3.073046 2.556145 3.796730 10 H 3.486307 4.483248 3.704458 4.077841 5.442159 11 H 2.765974 3.936857 2.445322 3.466529 4.674870 12 C 2.538145 1.508311 2.766688 3.456661 2.129619 13 C 3.613001 2.505974 3.990650 4.501177 3.170268 14 H 2.822763 2.196354 2.618812 3.795672 2.557306 15 H 4.482166 3.486277 4.697590 5.441480 4.078752 16 H 3.936630 2.765981 4.549031 4.674938 3.466919 6 7 8 9 10 6 H 0.000000 7 C 2.766429 0.000000 8 C 3.990689 1.315718 0.000000 9 H 2.620515 1.076703 2.072405 0.000000 10 H 4.698666 2.091144 1.073162 2.415823 0.000000 11 H 4.549271 2.092338 1.074422 3.041984 1.824149 12 C 2.137702 3.068488 3.762520 3.442554 4.531854 13 C 2.633574 3.761850 4.391865 3.849639 4.927220 14 H 3.073011 3.439226 3.846193 4.066738 4.682460 15 H 3.704445 4.528860 4.924291 4.683734 5.368932 16 H 2.445352 3.955198 4.744792 3.745418 5.167814 11 12 13 14 15 11 H 0.000000 12 C 3.956364 0.000000 13 C 4.745430 1.315722 0.000000 14 H 3.742571 1.076680 2.072383 0.000000 15 H 5.165825 2.091123 1.073155 2.415772 0.000000 16 H 5.294669 2.092359 1.074430 3.041968 1.824152 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 -0.760919 1.074251 -0.149709 2 6 0 0.761073 1.074231 0.149668 3 1 0 -0.919997 1.079974 -1.222674 4 1 0 -1.188578 1.990721 0.248235 5 1 0 1.188548 1.990649 -0.248604 6 1 0 0.920183 1.080048 1.222632 7 6 0 -1.460508 -0.110328 0.468684 8 6 0 -2.187439 -0.985665 -0.191975 9 1 0 -1.337307 -0.213910 1.533288 10 1 0 -2.669209 -1.808461 0.300549 11 1 0 -2.331477 -0.916601 -1.254456 12 6 0 1.461259 -0.109927 -0.468808 13 6 0 2.187610 -0.985650 0.191985 14 1 0 1.334403 -0.216073 -1.532706 15 1 0 2.666036 -1.810747 -0.299936 16 1 0 2.330942 -0.917071 1.254601 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7470488 2.1845883 1.7828925 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 218.7131051956 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) = -231.691664971 A.U. after 10 cycles Convg = 0.3083D-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 -0.000114468 -0.000295017 0.000185534 2 6 0.000037143 0.000019337 -0.000230806 3 1 0.000000919 -0.000053068 -0.000157136 4 1 0.000111694 0.000031437 0.000019887 5 1 0.000152385 0.000090516 0.000045271 6 1 -0.000015259 0.000028933 0.000144890 7 6 0.000022105 0.000226335 -0.000164196 8 6 0.000127951 0.000122440 0.000136176 9 1 -0.000036652 -0.000120582 0.000083124 10 1 -0.000107100 -0.000104056 0.000055396 11 1 0.000007440 -0.000064664 -0.000123921 12 6 -0.000321862 0.000176878 0.000176350 13 6 -0.000045633 0.000156704 -0.000137688 14 1 0.000097609 -0.000080535 -0.000097878 15 1 -0.000018794 -0.000091778 -0.000053695 16 1 0.000102522 -0.000042880 0.000118693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321862 RMS 0.000125672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000281156 RMS 0.000083157 Search for a local minimum. Step number 27 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 24 25 26 27 DE= -1.14D-05 DEPred=-1.60D-05 R= 7.09D-01 SS= 1.41D+00 RLast= 8.77D-02 DXNew= 2.3612D+00 2.6324D-01 Trust test= 7.09D-01 RLast= 8.77D-02 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 0 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00241 0.00360 0.01765 0.01936 Eigenvalues --- 0.03084 0.03299 0.03674 0.04374 0.04648 Eigenvalues --- 0.04993 0.05497 0.05634 0.08546 0.09167 Eigenvalues --- 0.12769 0.12847 0.15162 0.15893 0.15999 Eigenvalues --- 0.16000 0.16001 0.16024 0.19688 0.22002 Eigenvalues --- 0.22557 0.24037 0.26764 0.28523 0.30921 Eigenvalues --- 0.31347 0.31502 0.32239 0.33610 0.33875 Eigenvalues --- 0.33875 0.33876 0.33959 0.34100 0.36738 Eigenvalues --- 0.60356 0.60488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-1.17235375D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76822 0.26116 -0.02939 Iteration 1 RMS(Cart)= 0.00166057 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93126 -0.00024 -0.00009 -0.00055 -0.00064 2.93062 R2 2.04980 0.00016 0.00026 0.00006 0.00032 2.05013 R3 2.05378 0.00010 0.00003 0.00022 0.00026 2.05404 R4 2.85033 0.00000 0.00040 -0.00050 -0.00010 2.85023 R5 2.05379 0.00012 0.00015 0.00007 0.00022 2.05401 R6 2.04981 0.00015 0.00022 0.00011 0.00034 2.05015 R7 2.85029 0.00000 0.00042 -0.00049 -0.00007 2.85023 R8 2.48635 -0.00007 0.00000 -0.00011 -0.00011 2.48624 R9 2.03467 0.00008 0.00005 0.00013 0.00018 2.03485 R10 2.02798 0.00010 0.00010 0.00009 0.00019 2.02817 R11 2.03036 0.00013 0.00012 0.00016 0.00027 2.03064 R12 2.48635 -0.00008 0.00001 -0.00012 -0.00012 2.48624 R13 2.03463 0.00010 0.00005 0.00017 0.00022 2.03485 R14 2.02797 0.00010 0.00010 0.00010 0.00020 2.02817 R15 2.03038 0.00012 0.00011 0.00014 0.00026 2.03063 A1 1.91220 0.00001 -0.00004 -0.00015 -0.00018 1.91202 A2 1.89172 -0.00002 -0.00020 0.00024 0.00005 1.89176 A3 1.95623 -0.00010 0.00031 -0.00092 -0.00061 1.95562 A4 1.87553 0.00000 -0.00001 0.00003 0.00002 1.87555 A5 1.91949 0.00004 -0.00009 0.00006 -0.00004 1.91945 A6 1.90671 0.00008 0.00001 0.00078 0.00079 1.90750 A7 1.89146 0.00003 0.00007 0.00017 0.00024 1.89170 A8 1.91223 0.00006 -0.00014 -0.00004 -0.00018 1.91205 A9 1.95666 -0.00028 -0.00006 -0.00093 -0.00099 1.95567 A10 1.87577 -0.00005 -0.00015 -0.00004 -0.00019 1.87558 A11 1.90619 0.00018 0.00055 0.00066 0.00121 1.90740 A12 1.91954 0.00008 -0.00026 0.00021 -0.00004 1.91950 A13 2.18082 0.00007 -0.00019 0.00055 0.00036 2.18118 A14 2.01292 -0.00003 0.00019 -0.00040 -0.00021 2.01271 A15 2.08944 -0.00003 0.00000 -0.00014 -0.00014 2.08930 A16 2.12664 -0.00002 0.00002 -0.00019 -0.00018 2.12647 A17 2.12687 0.00000 0.00003 -0.00001 0.00002 2.12689 A18 2.02968 0.00002 -0.00005 0.00020 0.00015 2.02983 A19 2.18081 0.00007 -0.00017 0.00051 0.00035 2.18116 A20 2.01294 -0.00003 0.00019 -0.00041 -0.00022 2.01273 A21 2.08943 -0.00003 -0.00003 -0.00011 -0.00013 2.08930 A22 2.12661 -0.00002 0.00002 -0.00017 -0.00015 2.12646 A23 2.12689 0.00000 0.00003 -0.00002 0.00001 2.12690 A24 2.02968 0.00002 -0.00005 0.00019 0.00015 2.02983 D1 1.08848 0.00003 0.00007 0.00155 0.00162 1.09010 D2 3.13030 0.00002 -0.00016 0.00158 0.00143 3.13173 D3 -1.01664 -0.00003 -0.00062 0.00120 0.00057 -1.01607 D4 -0.95318 0.00004 0.00021 0.00146 0.00166 -0.95151 D5 1.08864 0.00003 -0.00001 0.00149 0.00147 1.09012 D6 -3.05830 -0.00003 -0.00048 0.00110 0.00062 -3.05768 D7 -3.05885 0.00002 0.00013 0.00090 0.00103 -3.05782 D8 -1.01703 0.00001 -0.00009 0.00093 0.00084 -1.01619 D9 1.11921 -0.00005 -0.00056 0.00054 -0.00002 1.11919 D10 -2.16250 0.00004 -0.00382 0.00297 -0.00085 -2.16335 D11 0.98368 -0.00006 -0.00653 0.00206 -0.00448 0.97920 D12 -0.03080 0.00001 -0.00372 0.00219 -0.00153 -0.03232 D13 3.11538 -0.00009 -0.00643 0.00128 -0.00515 3.11023 D14 2.02372 0.00008 -0.00377 0.00273 -0.00105 2.02268 D15 -1.11329 -0.00003 -0.00649 0.00181 -0.00467 -1.11796 D16 -2.16162 -0.00002 -0.00497 0.00269 -0.00228 -2.16390 D17 0.97868 0.00005 -0.00256 0.00272 0.00015 0.97884 D18 2.02500 0.00000 -0.00538 0.00262 -0.00276 2.02224 D19 -1.11788 0.00007 -0.00298 0.00265 -0.00033 -1.11821 D20 -0.02954 -0.00008 -0.00537 0.00215 -0.00322 -0.03276 D21 3.11076 -0.00002 -0.00296 0.00218 -0.00078 3.10998 D22 -3.13474 -0.00016 -0.00231 -0.00173 -0.00405 -3.13878 D23 0.00715 0.00000 -0.00095 0.00016 -0.00079 0.00637 D24 0.00208 -0.00005 0.00051 -0.00078 -0.00027 0.00181 D25 -3.13921 0.00010 0.00188 0.00111 0.00299 -3.13622 D26 -3.13987 0.00006 0.00229 -0.00086 0.00143 -3.13845 D27 0.00679 -0.00006 0.00053 -0.00133 -0.00080 0.00599 D28 0.00306 0.00000 -0.00021 -0.00090 -0.00111 0.00195 D29 -3.13346 -0.00013 -0.00197 -0.00137 -0.00334 -3.13679 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.006714 0.001800 NO RMS Displacement 0.001661 0.001200 NO Predicted change in Energy=-2.001525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100053 -1.761415 -0.292440 2 6 0 1.627886 -3.095455 0.296431 3 1 0 1.124956 -1.807850 -1.376040 4 1 0 1.769360 -0.962146 0.015225 5 1 0 2.663476 -3.219338 -0.009572 6 1 0 1.612374 -3.045343 1.380052 7 6 0 -0.298531 -1.448958 0.177918 8 6 0 -1.327505 -1.226597 -0.611215 9 1 0 -0.427674 -1.412361 1.246316 10 1 0 -2.302716 -1.005691 -0.221274 11 1 0 -1.238918 -1.259233 -1.681627 12 6 0 0.823592 -4.280613 -0.176224 13 6 0 0.225124 -5.148199 0.611236 14 1 0 0.756198 -4.394795 -1.244828 15 1 0 -0.333285 -5.976919 0.219708 16 1 0 0.266109 -5.064985 1.681790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550818 0.000000 3 H 1.084880 2.169798 0.000000 4 H 1.086951 2.156409 1.751026 0.000000 5 H 2.156350 1.086936 2.495311 2.427957 0.000000 6 H 2.169832 1.084890 3.060230 2.495417 1.751041 7 C 1.508278 2.536943 2.137733 2.130640 3.455847 8 C 2.506129 3.612587 2.633890 3.170636 4.501213 9 H 2.196260 2.821421 3.073080 2.558366 3.794421 10 H 3.486405 4.481603 3.704845 4.079170 5.441334 11 H 2.766372 3.937384 2.445867 3.466598 4.676159 12 C 2.536985 1.508275 2.764948 3.455916 2.130551 13 C 3.612815 2.506113 3.989598 4.501437 3.170405 14 H 2.821342 2.196271 2.616388 3.794379 2.558371 15 H 4.481877 3.486390 4.696170 5.441588 4.078896 16 H 3.937844 2.766353 4.549382 4.676590 3.466192 6 7 8 9 10 6 H 0.000000 7 C 2.764982 0.000000 8 C 3.989470 1.315661 0.000000 9 H 2.616545 1.076796 2.072348 0.000000 10 H 4.695993 2.091076 1.073261 2.415571 0.000000 11 H 4.549058 2.092422 1.074566 3.042106 1.824439 12 C 2.137771 3.066406 3.760778 3.437464 4.527797 13 C 2.633922 3.761165 4.391356 3.845252 4.923761 14 H 3.073118 3.437239 3.844576 4.062298 4.678744 15 H 3.704879 4.528287 4.923867 4.679533 5.365280 16 H 2.445901 3.956779 4.746652 3.743346 5.167048 11 12 13 14 15 11 H 0.000000 12 C 3.955872 0.000000 13 C 4.746019 1.315660 0.000000 14 H 3.742063 1.076798 2.072349 0.000000 15 H 5.166412 2.091071 1.073262 2.415565 0.000000 16 H 5.297304 2.092425 1.074565 3.042110 1.824440 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 -0.760853 1.074481 -0.150025 2 6 0 0.760687 1.074439 0.149900 3 1 0 -0.919325 1.079403 -1.223257 4 1 0 -1.188609 1.991450 0.247031 5 1 0 1.188470 1.991269 -0.247410 6 1 0 0.919200 1.079602 1.223135 7 6 0 -1.459928 -0.110192 0.468639 8 6 0 -2.187207 -0.985738 -0.191248 9 1 0 -1.333076 -0.215665 1.532723 10 1 0 -2.665430 -1.810610 0.301477 11 1 0 -2.332711 -0.916513 -1.253664 12 6 0 1.459738 -0.110335 -0.468590 13 6 0 2.187450 -0.985471 0.191360 14 1 0 1.332631 -0.216159 -1.532611 15 1 0 2.665885 -1.810275 -0.301277 16 1 0 2.333644 -0.915605 1.253639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7466710 2.1858671 1.7835695 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 218.7350042079 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) = -231.691666981 A.U. after 8 cycles Convg = 0.9313D-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 -0.000003672 -0.000020789 0.000022260 2 6 -0.000006613 0.000018779 -0.000025870 3 1 0.000008564 -0.000005816 -0.000046285 4 1 0.000005506 0.000001949 0.000002221 5 1 0.000021487 0.000003137 0.000002890 6 1 0.000000700 0.000007779 0.000037314 7 6 -0.000001752 0.000023968 -0.000008709 8 6 0.000002358 -0.000052818 0.000019564 9 1 -0.000004859 0.000005379 0.000020491 10 1 -0.000015488 0.000009331 0.000004351 11 1 0.000006079 0.000025639 -0.000018012 12 6 0.000006784 -0.000016046 0.000016015 13 6 0.000008483 0.000005372 -0.000022001 14 1 -0.000008998 0.000001417 -0.000018845 15 1 -0.000016920 -0.000009328 -0.000003557 16 1 -0.000001659 0.000002047 0.000018173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052818 RMS 0.000017202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046676 RMS 0.000012639 Search for a local minimum. Step number 28 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 24 25 26 27 28 DE= -2.01D-06 DEPred=-2.00D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 1.24D-02 DXNew= 2.3612D+00 3.7318D-02 Trust test= 1.00D+00 RLast= 1.24D-02 DXMaxT set to 1.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 -1 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00241 0.00359 0.01756 0.01931 Eigenvalues --- 0.03094 0.03254 0.03979 0.04603 0.04623 Eigenvalues --- 0.05014 0.05496 0.05638 0.08599 0.09161 Eigenvalues --- 0.12763 0.12839 0.15206 0.15904 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.19368 0.22003 Eigenvalues --- 0.22517 0.23994 0.26637 0.28523 0.30977 Eigenvalues --- 0.31349 0.31438 0.32022 0.33583 0.33875 Eigenvalues --- 0.33875 0.33876 0.33945 0.34026 0.36209 Eigenvalues --- 0.60360 0.60487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-2.58733811D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02379 -0.01979 -0.01320 0.00920 Iteration 1 RMS(Cart)= 0.00060511 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93062 -0.00001 -0.00004 0.00001 -0.00003 2.93060 R2 2.05013 0.00005 0.00002 0.00011 0.00014 2.05026 R3 2.05404 0.00001 0.00002 -0.00002 0.00000 2.05404 R4 2.85023 0.00002 0.00001 0.00006 0.00006 2.85029 R5 2.05401 0.00002 0.00001 0.00004 0.00005 2.05406 R6 2.05015 0.00004 0.00003 0.00008 0.00011 2.05025 R7 2.85023 0.00002 0.00001 0.00006 0.00007 2.85029 R8 2.48624 0.00000 -0.00001 0.00001 0.00000 2.48624 R9 2.03485 0.00002 0.00001 0.00005 0.00006 2.03491 R10 2.02817 0.00002 0.00001 0.00003 0.00004 2.02821 R11 2.03064 0.00002 0.00002 0.00003 0.00005 2.03068 R12 2.48624 0.00000 -0.00001 0.00001 0.00000 2.48624 R13 2.03485 0.00002 0.00001 0.00004 0.00006 2.03491 R14 2.02817 0.00002 0.00001 0.00003 0.00004 2.02821 R15 2.03063 0.00002 0.00002 0.00003 0.00005 2.03068 A1 1.91202 0.00000 -0.00002 0.00002 0.00000 1.91202 A2 1.89176 0.00000 0.00001 -0.00002 -0.00001 1.89175 A3 1.95562 -0.00002 -0.00004 -0.00006 -0.00010 1.95552 A4 1.87555 0.00000 0.00000 -0.00001 -0.00001 1.87554 A5 1.91945 0.00001 -0.00002 0.00015 0.00013 1.91958 A6 1.90750 0.00000 0.00007 -0.00008 -0.00001 1.90749 A7 1.89170 0.00001 0.00000 0.00007 0.00007 1.89177 A8 1.91205 0.00000 -0.00001 -0.00004 -0.00004 1.91201 A9 1.95567 -0.00003 -0.00003 -0.00014 -0.00017 1.95550 A10 1.87558 -0.00001 -0.00001 -0.00003 -0.00004 1.87554 A11 1.90740 0.00001 0.00005 0.00008 0.00012 1.90752 A12 1.91950 0.00001 -0.00001 0.00007 0.00006 1.91955 A13 2.18118 0.00001 0.00001 0.00004 0.00005 2.18122 A14 2.01271 0.00000 0.00000 0.00000 -0.00001 2.01270 A15 2.08930 -0.00001 -0.00001 -0.00003 -0.00004 2.08926 A16 2.12647 0.00000 -0.00001 0.00002 0.00001 2.12648 A17 2.12689 0.00000 0.00000 0.00000 0.00001 2.12689 A18 2.02983 0.00000 0.00001 -0.00002 -0.00001 2.02981 A19 2.18116 0.00001 0.00001 0.00007 0.00007 2.18123 A20 2.01273 0.00000 0.00000 -0.00003 -0.00003 2.01270 A21 2.08930 -0.00001 0.00000 -0.00004 -0.00004 2.08926 A22 2.12646 0.00000 -0.00001 0.00003 0.00002 2.12648 A23 2.12690 0.00000 0.00000 -0.00001 0.00000 2.12689 A24 2.02983 0.00000 0.00001 -0.00002 -0.00002 2.02981 D1 1.09010 0.00000 0.00009 0.00050 0.00059 1.09068 D2 3.13173 0.00000 0.00008 0.00048 0.00056 3.13229 D3 -1.01607 0.00000 0.00004 0.00044 0.00049 -1.01559 D4 -0.95151 0.00000 0.00009 0.00051 0.00060 -0.95092 D5 1.09012 0.00000 0.00008 0.00049 0.00057 1.09069 D6 -3.05768 0.00000 0.00005 0.00045 0.00050 -3.05718 D7 -3.05782 0.00001 0.00002 0.00066 0.00069 -3.05714 D8 -1.01619 0.00001 0.00001 0.00065 0.00066 -1.01553 D9 1.11919 0.00000 -0.00002 0.00061 0.00059 1.11978 D10 -2.16335 0.00000 -0.00023 0.00031 0.00008 -2.16326 D11 0.97920 0.00000 -0.00019 -0.00008 -0.00027 0.97893 D12 -0.03232 0.00000 -0.00029 0.00040 0.00011 -0.03221 D13 3.11023 -0.00001 -0.00025 0.00001 -0.00024 3.10999 D14 2.02268 0.00001 -0.00026 0.00043 0.00017 2.02285 D15 -1.11796 0.00000 -0.00022 0.00004 -0.00018 -1.11814 D16 -2.16390 0.00001 -0.00024 0.00095 0.00071 -2.16319 D17 0.97884 0.00000 -0.00037 0.00072 0.00034 0.97918 D18 2.02224 0.00001 -0.00026 0.00090 0.00064 2.02288 D19 -1.11821 0.00000 -0.00039 0.00066 0.00027 -1.11794 D20 -0.03276 0.00000 -0.00028 0.00086 0.00058 -0.03218 D21 3.10998 -0.00001 -0.00041 0.00062 0.00021 3.11019 D22 -3.13878 0.00000 0.00000 -0.00006 -0.00006 -3.13884 D23 0.00637 -0.00002 0.00003 -0.00091 -0.00088 0.00549 D24 0.00181 0.00001 -0.00005 0.00035 0.00031 0.00212 D25 -3.13622 -0.00002 -0.00001 -0.00050 -0.00051 -3.13673 D26 -3.13845 -0.00001 -0.00016 -0.00019 -0.00035 -3.13880 D27 0.00599 0.00000 -0.00010 -0.00007 -0.00016 0.00583 D28 0.00195 0.00000 -0.00003 0.00006 0.00003 0.00199 D29 -3.13679 0.00001 0.00004 0.00018 0.00022 -3.13657 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002209 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-4.638373D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100124 -1.761539 -0.292680 2 6 0 1.628097 -3.095357 0.296531 3 1 0 1.124856 -1.808320 -1.376341 4 1 0 1.769465 -0.962157 0.014619 5 1 0 2.663852 -3.219082 -0.009067 6 1 0 1.612204 -3.045058 1.380195 7 6 0 -0.298375 -1.449033 0.178000 8 6 0 -1.327653 -1.227083 -0.610851 9 1 0 -0.427259 -1.412360 1.246459 10 1 0 -2.302784 -1.006174 -0.220648 11 1 0 -1.239274 -1.259344 -1.681315 12 6 0 0.824024 -4.280644 -0.176293 13 6 0 0.224754 -5.147861 0.610967 14 1 0 0.757229 -4.395054 -1.244940 15 1 0 -0.333700 -5.976498 0.219266 16 1 0 0.264940 -5.064332 1.681551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550804 0.000000 3 H 1.084952 2.169842 0.000000 4 H 1.086950 2.156386 1.751079 0.000000 5 H 2.156412 1.086963 2.495635 2.427797 0.000000 6 H 2.169829 1.084947 3.060313 2.495597 1.751085 7 C 1.508310 2.536873 2.137908 2.130658 3.455844 8 C 2.506188 3.612512 2.634125 3.170732 4.501369 9 H 2.196309 2.821228 3.073260 2.558459 3.794148 10 H 3.486481 4.481515 3.705102 4.079277 5.441434 11 H 2.766458 3.937592 2.446119 3.466557 4.676685 12 C 2.536862 1.508311 2.764598 3.455816 2.130692 13 C 3.612482 2.506195 3.988998 4.501319 3.170778 14 H 2.821308 2.196305 2.616030 3.794192 2.558419 15 H 4.481498 3.486487 4.695430 5.441397 4.079314 16 H 3.937456 2.766467 4.548821 4.676547 3.466687 6 7 8 9 10 6 H 0.000000 7 C 2.764576 0.000000 8 C 3.988992 1.315661 0.000000 9 H 2.615912 1.076829 2.072351 0.000000 10 H 4.695410 2.091100 1.073284 2.415571 0.000000 11 H 4.548906 2.092445 1.074590 3.042144 1.824471 12 C 2.137885 3.066484 3.760690 3.437584 4.527808 13 C 2.634104 3.760645 4.390365 3.844858 4.922763 14 H 3.073240 3.437747 3.845106 4.062825 4.679461 15 H 3.705082 4.527791 4.922802 4.679234 5.364228 16 H 2.446099 3.955803 4.745096 3.742371 5.165289 11 12 13 14 15 11 H 0.000000 12 C 3.956077 0.000000 13 C 4.745366 1.315662 0.000000 14 H 3.742877 1.076828 2.072350 0.000000 15 H 5.165639 2.091103 1.073285 2.415572 0.000000 16 H 5.296174 2.092445 1.074590 3.042142 1.824471 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 -0.760701 1.074559 -0.150202 2 6 0 0.760722 1.074565 0.150242 3 1 0 -0.918820 1.079359 -1.223560 4 1 0 -1.188586 1.991578 0.246597 5 1 0 1.188613 1.991631 -0.246480 6 1 0 0.918826 1.079278 1.223597 7 6 0 -1.459885 -0.110050 0.468541 8 6 0 -2.186846 -0.985878 -0.191319 9 1 0 -1.333114 -0.215415 1.532678 10 1 0 -2.665108 -1.810706 0.301492 11 1 0 -2.332662 -0.916546 -1.253710 12 6 0 1.459907 -0.110019 -0.468549 13 6 0 2.186816 -0.985916 0.191279 14 1 0 1.333317 -0.215209 -1.532723 15 1 0 2.665112 -1.810699 -0.301576 16 1 0 2.332337 -0.916838 1.253727 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450376 2.1864281 1.7838138 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 218.7364935439 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) = -231.691667019 A.U. after 8 cycles Convg = 0.3089D-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 -0.000000376 0.000009362 -0.000002942 2 6 -0.000003916 -0.000005019 0.000002165 3 1 -0.000004219 0.000000297 0.000006010 4 1 0.000006039 0.000005001 0.000000458 5 1 -0.000003532 -0.000000213 -0.000000544 6 1 -0.000000892 -0.000001341 -0.000001463 7 6 -0.000008118 -0.000019030 -0.000005665 8 6 0.000008916 0.000023503 0.000002499 9 1 0.000003553 0.000002604 -0.000002315 10 1 -0.000001734 -0.000004847 -0.000000430 11 1 -0.000002729 -0.000009195 0.000000325 12 6 0.000003054 -0.000007086 0.000003175 13 6 0.000000516 0.000006421 -0.000003303 14 1 0.000002506 0.000000956 0.000001343 15 1 -0.000001695 0.000001153 0.000000345 16 1 0.000002628 -0.000002568 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023503 RMS 0.000005891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010026 RMS 0.000002916 Search for a local minimum. Step number 29 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 24 25 26 27 28 29 DE= -3.86D-08 DEPred=-4.64D-08 R= 8.31D-01 Trust test= 8.31D-01 RLast= 2.50D-03 DXMaxT set to 1.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 0 -1 ITU= -1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00243 0.00347 0.01802 0.02039 Eigenvalues --- 0.03117 0.03224 0.04166 0.04586 0.04972 Eigenvalues --- 0.05049 0.05495 0.05663 0.08562 0.09160 Eigenvalues --- 0.12763 0.12884 0.15201 0.15924 0.16000 Eigenvalues --- 0.16000 0.16005 0.16026 0.19159 0.22017 Eigenvalues --- 0.22600 0.23907 0.27025 0.28524 0.31002 Eigenvalues --- 0.31349 0.31801 0.32028 0.33705 0.33874 Eigenvalues --- 0.33875 0.33877 0.34005 0.34081 0.35527 Eigenvalues --- 0.60415 0.60488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.79461567D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81976 0.20600 -0.01674 -0.01260 0.00357 Iteration 1 RMS(Cart)= 0.00019530 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93060 0.00001 -0.00001 0.00004 0.00002 2.93062 R2 2.05026 -0.00001 -0.00002 0.00001 -0.00001 2.05025 R3 2.05404 0.00001 0.00001 0.00001 0.00002 2.05405 R4 2.85029 0.00000 -0.00003 0.00002 -0.00001 2.85029 R5 2.05406 0.00000 -0.00001 0.00000 -0.00001 2.05406 R6 2.05025 0.00000 -0.00001 0.00001 0.00000 2.05025 R7 2.85029 0.00000 -0.00003 0.00002 -0.00001 2.85029 R8 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R9 2.03491 0.00000 -0.00001 0.00000 0.00000 2.03491 R10 2.02821 0.00000 0.00000 0.00001 0.00000 2.02822 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.48624 -0.00001 -0.00001 0.00000 -0.00001 2.48623 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.91202 0.00000 -0.00001 0.00000 0.00000 1.91202 A2 1.89175 0.00000 0.00001 0.00000 0.00001 1.89176 A3 1.95552 0.00000 -0.00002 0.00001 -0.00001 1.95551 A4 1.87554 0.00000 0.00000 0.00001 0.00001 1.87555 A5 1.91958 0.00000 -0.00003 0.00001 -0.00002 1.91956 A6 1.90749 0.00000 0.00004 -0.00002 0.00002 1.90751 A7 1.89177 0.00000 -0.00001 0.00000 -0.00001 1.89176 A8 1.91201 0.00000 0.00001 0.00000 0.00001 1.91202 A9 1.95550 0.00001 0.00001 0.00000 0.00000 1.95551 A10 1.87554 0.00000 0.00001 0.00000 0.00001 1.87555 A11 1.90752 0.00000 0.00000 -0.00001 -0.00001 1.90751 A12 1.91955 0.00000 0.00000 0.00001 0.00001 1.91956 A13 2.18122 0.00000 0.00001 0.00000 0.00001 2.18124 A14 2.01270 0.00000 -0.00001 -0.00001 -0.00002 2.01269 A15 2.08926 0.00000 0.00000 0.00000 0.00001 2.08926 A16 2.12648 0.00000 -0.00001 0.00001 0.00000 2.12648 A17 2.12689 0.00000 0.00000 0.00000 0.00000 2.12690 A18 2.02981 0.00000 0.00001 -0.00001 -0.00001 2.02981 A19 2.18123 0.00000 0.00000 0.00000 0.00000 2.18124 A20 2.01270 0.00000 -0.00001 0.00000 -0.00001 2.01269 A21 2.08926 0.00000 0.00000 0.00000 0.00001 2.08926 A22 2.12648 0.00000 -0.00001 0.00001 0.00000 2.12648 A23 2.12689 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02981 0.00000 0.00001 -0.00001 -0.00001 2.02981 D1 1.09068 0.00000 -0.00005 0.00025 0.00020 1.09088 D2 3.13229 0.00000 -0.00005 0.00025 0.00020 3.13249 D3 -1.01559 0.00000 -0.00004 0.00026 0.00022 -1.01537 D4 -0.95092 0.00000 -0.00006 0.00024 0.00018 -0.95073 D5 1.09069 0.00000 -0.00005 0.00024 0.00019 1.09088 D6 -3.05718 0.00000 -0.00005 0.00025 0.00021 -3.05698 D7 -3.05714 0.00000 -0.00010 0.00026 0.00016 -3.05698 D8 -1.01553 0.00000 -0.00010 0.00026 0.00017 -1.01537 D9 1.11978 0.00000 -0.00009 0.00027 0.00018 1.11996 D10 -2.16326 0.00000 0.00004 0.00010 0.00013 -2.16313 D11 0.97893 0.00000 0.00013 0.00016 0.00030 0.97923 D12 -0.03221 0.00000 0.00000 0.00011 0.00010 -0.03210 D13 3.10999 0.00000 0.00009 0.00018 0.00027 3.11026 D14 2.02285 0.00000 0.00000 0.00011 0.00012 2.02297 D15 -1.11814 0.00000 0.00010 0.00018 0.00028 -1.11786 D16 -2.16319 0.00000 -0.00007 0.00013 0.00005 -2.16314 D17 0.97918 0.00000 -0.00008 0.00010 0.00003 0.97920 D18 2.02288 0.00000 -0.00006 0.00014 0.00008 2.02295 D19 -1.11794 0.00000 -0.00006 0.00011 0.00005 -1.11789 D20 -0.03218 0.00000 -0.00006 0.00013 0.00007 -0.03211 D21 3.11019 0.00000 -0.00007 0.00011 0.00004 3.11023 D22 -3.13884 0.00000 0.00001 -0.00003 -0.00002 -3.13886 D23 0.00549 0.00001 0.00018 0.00008 0.00026 0.00575 D24 0.00212 -0.00001 -0.00009 -0.00010 -0.00019 0.00193 D25 -3.13673 0.00001 0.00008 0.00000 0.00009 -3.13665 D26 -3.13880 0.00000 -0.00003 -0.00002 -0.00005 -3.13885 D27 0.00583 0.00000 -0.00003 -0.00007 -0.00010 0.00572 D28 0.00199 0.00000 -0.00003 0.00001 -0.00002 0.00197 D29 -3.13657 0.00000 -0.00003 -0.00005 -0.00007 -3.13665 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-4.293936D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,3) 1.085 -DE/DX = 0.0 ! ! R3 R(1,4) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,5) 1.087 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0849 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3157 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.5507 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3892 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.0429 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4608 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9839 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.291 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.3906 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.55 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.0422 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.4607 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.2929 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9824 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.975 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.3194 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7056 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8381 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8621 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2997 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.9754 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.319 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7056 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8382 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.862 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2996 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 62.4916 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.4668 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -58.1888 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -54.4835 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 62.4918 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -175.1638 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -175.161 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -58.1857 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 64.1586 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -123.9458 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 56.0888 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -1.8453 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 178.1892 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 115.9008 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -64.0646 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -123.9418 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 56.1027 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 115.9023 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -64.0532 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -1.8439 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 178.2006 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.8424 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.3145 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1216 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.7215 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.8399 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 0.3338 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1138 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.7125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100124 -1.761539 -0.292680 2 6 0 1.628097 -3.095357 0.296531 3 1 0 1.124856 -1.808320 -1.376341 4 1 0 1.769465 -0.962157 0.014619 5 1 0 2.663852 -3.219082 -0.009067 6 1 0 1.612204 -3.045058 1.380195 7 6 0 -0.298375 -1.449033 0.178000 8 6 0 -1.327653 -1.227083 -0.610851 9 1 0 -0.427259 -1.412360 1.246459 10 1 0 -2.302784 -1.006174 -0.220648 11 1 0 -1.239274 -1.259344 -1.681315 12 6 0 0.824024 -4.280644 -0.176293 13 6 0 0.224754 -5.147861 0.610967 14 1 0 0.757229 -4.395054 -1.244940 15 1 0 -0.333700 -5.976498 0.219266 16 1 0 0.264940 -5.064332 1.681551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550804 0.000000 3 H 1.084952 2.169842 0.000000 4 H 1.086950 2.156386 1.751079 0.000000 5 H 2.156412 1.086963 2.495635 2.427797 0.000000 6 H 2.169829 1.084947 3.060313 2.495597 1.751085 7 C 1.508310 2.536873 2.137908 2.130658 3.455844 8 C 2.506188 3.612512 2.634125 3.170732 4.501369 9 H 2.196309 2.821228 3.073260 2.558459 3.794148 10 H 3.486481 4.481515 3.705102 4.079277 5.441434 11 H 2.766458 3.937592 2.446119 3.466557 4.676685 12 C 2.536862 1.508311 2.764598 3.455816 2.130692 13 C 3.612482 2.506195 3.988998 4.501319 3.170778 14 H 2.821308 2.196305 2.616030 3.794192 2.558419 15 H 4.481498 3.486487 4.695430 5.441397 4.079314 16 H 3.937456 2.766467 4.548821 4.676547 3.466687 6 7 8 9 10 6 H 0.000000 7 C 2.764576 0.000000 8 C 3.988992 1.315661 0.000000 9 H 2.615912 1.076829 2.072351 0.000000 10 H 4.695410 2.091100 1.073284 2.415571 0.000000 11 H 4.548906 2.092445 1.074590 3.042144 1.824471 12 C 2.137885 3.066484 3.760690 3.437584 4.527808 13 C 2.634104 3.760645 4.390365 3.844858 4.922763 14 H 3.073240 3.437747 3.845106 4.062825 4.679461 15 H 3.705082 4.527791 4.922802 4.679234 5.364228 16 H 2.446099 3.955803 4.745096 3.742371 5.165289 11 12 13 14 15 11 H 0.000000 12 C 3.956077 0.000000 13 C 4.745366 1.315662 0.000000 14 H 3.742877 1.076828 2.072350 0.000000 15 H 5.165639 2.091103 1.073285 2.415572 0.000000 16 H 5.296174 2.092445 1.074590 3.042142 1.824471 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 -0.760701 1.074559 -0.150202 2 6 0 0.760722 1.074565 0.150242 3 1 0 -0.918820 1.079359 -1.223560 4 1 0 -1.188586 1.991578 0.246597 5 1 0 1.188613 1.991631 -0.246480 6 1 0 0.918826 1.079278 1.223597 7 6 0 -1.459885 -0.110050 0.468541 8 6 0 -2.186846 -0.985878 -0.191319 9 1 0 -1.333114 -0.215415 1.532678 10 1 0 -2.665108 -1.810706 0.301492 11 1 0 -2.332662 -0.916546 -1.253710 12 6 0 1.459907 -0.110019 -0.468549 13 6 0 2.186816 -0.985916 0.191279 14 1 0 1.333317 -0.215209 -1.532723 15 1 0 2.665112 -1.810699 -0.301576 16 1 0 2.332337 -0.916838 1.253727 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7450376 2.1864281 1.7838138 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52383 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19003 0.19677 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35708 0.36485 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38906 0.44020 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61876 0.84679 0.90495 0.93241 Alpha virt. eigenvalues -- 0.94759 0.94784 1.01701 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08798 1.09198 1.12180 1.12277 1.14999 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27925 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48702 1.62135 1.62820 1.65838 Alpha virt. eigenvalues -- 1.72971 1.76958 1.97846 2.18687 2.25554 Alpha virt. eigenvalues -- 2.49057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458640 0.248418 0.391222 0.387698 -0.045024 -0.041201 2 C 0.248418 5.458632 -0.041199 -0.045027 0.387703 0.391221 3 H 0.391222 -0.041199 0.501008 -0.023224 -0.001295 0.002908 4 H 0.387698 -0.045027 -0.023224 0.503815 -0.001408 -0.001295 5 H -0.045024 0.387703 -0.001295 -0.001408 0.503805 -0.023224 6 H -0.041201 0.391221 0.002908 -0.001295 -0.023224 0.501012 7 C 0.267081 -0.090293 -0.050525 -0.048819 0.003922 -0.001257 8 C -0.078347 0.000848 0.001954 0.000532 -0.000049 0.000080 9 H -0.041261 -0.000404 0.002267 -0.000153 -0.000024 0.001945 10 H 0.002631 -0.000071 0.000056 -0.000064 0.000001 0.000001 11 H -0.001964 0.000001 0.002358 0.000080 0.000000 0.000004 12 C -0.090299 0.267079 -0.001257 0.003923 -0.048813 -0.050529 13 C 0.000848 -0.078344 0.000080 -0.000049 0.000532 0.001954 14 H -0.000404 -0.041261 0.001945 -0.000024 -0.000154 0.002267 15 H -0.000071 0.002631 0.000001 0.000001 -0.000064 0.000056 16 H 0.000001 -0.001964 0.000004 0.000000 0.000080 0.002358 7 8 9 10 11 12 1 C 0.267081 -0.078347 -0.041261 0.002631 -0.001964 -0.090299 2 C -0.090293 0.000848 -0.000404 -0.000071 0.000001 0.267079 3 H -0.050525 0.001954 0.002267 0.000056 0.002358 -0.001257 4 H -0.048819 0.000532 -0.000153 -0.000064 0.000080 0.003923 5 H 0.003922 -0.000049 -0.000024 0.000001 0.000000 -0.048813 6 H -0.001257 0.000080 0.001945 0.000001 0.000004 -0.050529 7 C 5.266735 0.549010 0.398151 -0.051146 -0.055069 0.001762 8 C 0.549010 5.187660 -0.040204 0.396373 0.399979 0.000695 9 H 0.398151 -0.040204 0.461016 -0.002165 0.002328 0.000186 10 H -0.051146 0.396373 -0.002165 0.467187 -0.021818 0.000006 11 H -0.055069 0.399979 0.002328 -0.021818 0.472003 0.000027 12 C 0.001762 0.000695 0.000186 0.000006 0.000027 5.266737 13 C 0.000696 -0.000064 0.000060 0.000004 0.000000 0.549010 14 H 0.000186 0.000060 0.000019 0.000001 0.000028 0.398151 15 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.051146 16 H 0.000027 0.000000 0.000028 0.000000 0.000000 -0.055069 13 14 15 16 1 C 0.000848 -0.000404 -0.000071 0.000001 2 C -0.078344 -0.041261 0.002631 -0.001964 3 H 0.000080 0.001945 0.000001 0.000004 4 H -0.000049 -0.000024 0.000001 0.000000 5 H 0.000532 -0.000154 -0.000064 0.000080 6 H 0.001954 0.002267 0.000056 0.002358 7 C 0.000696 0.000186 0.000006 0.000027 8 C -0.000064 0.000060 0.000004 0.000000 9 H 0.000060 0.000019 0.000001 0.000028 10 H 0.000004 0.000001 0.000000 0.000000 11 H 0.000000 0.000028 0.000000 0.000000 12 C 0.549010 0.398151 -0.051146 -0.055069 13 C 5.187661 -0.040205 0.396373 0.399978 14 H -0.040205 0.461018 -0.002165 0.002328 15 H 0.396373 -0.002165 0.467185 -0.021817 16 H 0.399978 0.002328 -0.021817 0.472004 Mulliken atomic charges: 1 1 C -0.457968 2 C -0.457970 3 H 0.213696 4 H 0.224014 5 H 0.224012 6 H 0.213697 7 C -0.190467 8 C -0.418532 9 H 0.218210 10 H 0.209004 11 H 0.202043 12 C -0.190462 13 C -0.418535 14 H 0.218210 15 H 0.209005 16 H 0.202042 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020258 2 C -0.020261 7 C 0.027743 8 C -0.007485 12 C 0.027748 13 C -0.007487 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7335 YY= -38.3912 ZZ= -36.3683 XY= -0.0001 XZ= 0.6206 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9025 YY= 0.4398 ZZ= 2.4627 XY= -0.0001 XZ= 0.6206 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0031 YYY= 1.2399 ZZZ= 0.0000 XYY= 0.0007 XXY= -8.2181 XXZ= -0.0025 XZZ= 0.0003 YZZ= -0.8670 YYZ= 0.0007 XYZ= 0.3111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2064 YYYY= -250.2846 ZZZZ= -92.9457 XXXY= 0.0009 XXXZ= 8.4678 YYYX= 0.0001 YYYZ= -0.0010 ZZZX= 3.2533 ZZZY= -0.0017 XXYY= -136.6732 XXZZ= -121.0339 YYZZ= -59.6672 XXYZ= 0.0000 YYXZ= -3.8743 ZZXY= -0.0008 N-N= 2.187364935439D+02 E-N=-9.757239716965D+02 KE= 2.312792499224D+02 1|1|UNPC-CHWS-130|FOpt|RHF|3-21G|C6H10|HL1910|13-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Gauche_C2_1||0,1|C,1.1001240478,-1.7615391094 ,-0.2926799682|C,1.6280966149,-3.0953567722,0.2965310963|H,1.124856455 7,-1.8083198294,-1.3763408399|H,1.7694648705,-0.962157274,0.014618603| H,2.663852457,-3.2190818581,-0.009067299|H,1.6122038107,-3.0450584878, 1.3801946316|C,-0.2983747842,-1.4490327157,0.178000444|C,-1.3276534317 ,-1.2270834027,-0.6108509709|H,-0.42725922,-1.4123604845,1.2464592333| H,-2.3027839559,-1.0061744512,-0.2206478297|H,-1.2392738794,-1.2593436 758,-1.6813146844|C,0.8240237605,-4.2806442372,-0.1762927986|C,0.22475 40047,-5.147860575,0.6109666972|H,0.7572286664,-4.3950543108,-1.244939 8672|H,-0.3336995299,-5.9764983303,0.219266326|H,0.2649400629,-5.06433 1916,1.6815511666||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691667|R MSD=3.089e-009|RMSF=5.891e-006|Dipole=0.1391762,0.0551816,0.0001349|Qu adrupole=-0.0135195,-1.8432349,1.8567544,0.8596212,-0.1233847,0.306649 1|PG=C01 [X(C6H10)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 19:48:17 2013.