Entering Link 1 = C:\G09W\l1.exe PID= 3576. 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 27-Nov-2012 ****************************************** %mem=250MB %chk=H:\3rdyear_lab\1Coperearrangement\fyl10_C6H10_react_anti1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.7924 3.26817 -0.16482 H 1.09803 2.26952 -0.39762 H -0.27607 3.32494 -0.17176 C 1.29614 4.12179 -1.08902 H 1.86692 3.57246 -1.80829 H 0.49282 4.62788 -1.58243 H 1.9264 4.83901 -0.60605 C 1.31789 3.65375 1.23045 H 1.01227 4.6524 1.46325 H 0.92017 2.97977 1.96016 C 2.85569 3.57204 1.24044 H 3.25342 4.24601 0.51073 H 3.16132 2.57339 1.00764 C 3.38118 3.95762 2.63571 H 4.44966 3.90085 2.64265 H 3.07556 4.95626 2.86851 C 2.87745 3.104 3.55992 H 3.68077 2.59791 4.05333 H 2.30667 3.65333 4.27918 H 2.24718 2.38678 3.07694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(1,8) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! R10 R(8,11) 1.54 estimate D2E/DX2 ! ! R11 R(11,12) 1.07 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.3552 estimate D2E/DX2 ! ! R17 R(17,18) 1.07 estimate D2E/DX2 ! ! R18 R(17,19) 1.07 estimate D2E/DX2 ! ! R19 R(17,20) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(1,8,9) 109.4712 estimate D2E/DX2 ! ! A14 A(1,8,10) 109.4712 estimate D2E/DX2 ! ! A15 A(1,8,11) 109.4712 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A19 A(8,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(8,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(8,11,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A25 A(11,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(11,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(11,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 A(14,17,18) 109.4712 estimate D2E/DX2 ! ! A32 A(14,17,19) 109.4712 estimate D2E/DX2 ! ! A33 A(14,17,20) 109.4712 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A35 A(18,17,20) 109.4712 estimate D2E/DX2 ! ! A36 A(19,17,20) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -120.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 120.0 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 120.0 estimate D2E/DX2 ! ! D8 D(8,1,4,6) -120.0 estimate D2E/DX2 ! ! D9 D(8,1,4,7) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,8,9) -180.0 estimate D2E/DX2 ! ! D11 D(2,1,8,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,8,11) 60.0 estimate D2E/DX2 ! ! D13 D(3,1,8,9) -60.0 estimate D2E/DX2 ! ! D14 D(3,1,8,10) 60.0 estimate D2E/DX2 ! ! D15 D(3,1,8,11) 180.0 estimate D2E/DX2 ! ! D16 D(4,1,8,9) 60.0 estimate D2E/DX2 ! ! D17 D(4,1,8,10) -180.0 estimate D2E/DX2 ! ! D18 D(4,1,8,11) -60.0 estimate D2E/DX2 ! ! D19 D(1,8,11,12) 60.0 estimate D2E/DX2 ! ! D20 D(1,8,11,13) -60.0 estimate D2E/DX2 ! ! D21 D(1,8,11,14) 180.0 estimate D2E/DX2 ! ! D22 D(9,8,11,12) -60.0 estimate D2E/DX2 ! ! D23 D(9,8,11,13) 180.0 estimate D2E/DX2 ! ! D24 D(9,8,11,14) 60.0 estimate D2E/DX2 ! ! D25 D(10,8,11,12) 180.0 estimate D2E/DX2 ! ! D26 D(10,8,11,13) 60.0 estimate D2E/DX2 ! ! D27 D(10,8,11,14) -60.0 estimate D2E/DX2 ! ! D28 D(8,11,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(8,11,14,16) -60.0 estimate D2E/DX2 ! ! D30 D(8,11,14,17) 60.0 estimate D2E/DX2 ! ! D31 D(12,11,14,15) -60.0 estimate D2E/DX2 ! ! D32 D(12,11,14,16) 60.0 estimate D2E/DX2 ! ! D33 D(12,11,14,17) -180.0 estimate D2E/DX2 ! ! D34 D(13,11,14,15) 60.0 estimate D2E/DX2 ! ! D35 D(13,11,14,16) 180.0 estimate D2E/DX2 ! ! D36 D(13,11,14,17) -60.0 estimate D2E/DX2 ! ! D37 D(11,14,17,18) 120.0 estimate D2E/DX2 ! ! D38 D(11,14,17,19) -120.0 estimate D2E/DX2 ! ! D39 D(11,14,17,20) 0.0 estimate D2E/DX2 ! ! D40 D(15,14,17,18) 0.0 estimate D2E/DX2 ! ! D41 D(15,14,17,19) 120.0 estimate D2E/DX2 ! ! D42 D(15,14,17,20) -120.0 estimate D2E/DX2 ! ! D43 D(16,14,17,18) -120.0 estimate D2E/DX2 ! ! D44 D(16,14,17,19) 0.0 estimate D2E/DX2 ! ! D45 D(16,14,17,20) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792399 3.268171 -0.164820 2 1 0 1.098026 2.269523 -0.397618 3 1 0 -0.276072 3.324943 -0.171759 4 6 0 1.296136 4.121788 -1.089024 5 1 0 1.866915 3.572457 -1.808292 6 1 0 0.492817 4.627877 -1.582434 7 1 0 1.926404 4.839006 -0.606052 8 6 0 1.317893 3.653748 1.230453 9 1 0 1.012265 4.652396 1.463250 10 1 0 0.920166 2.979773 1.960159 11 6 0 2.855691 3.572040 1.240439 12 1 0 3.253418 4.246014 0.510733 13 1 0 3.161318 2.573392 1.007642 14 6 0 3.381185 3.957617 2.635712 15 1 0 4.449655 3.900845 2.642651 16 1 0 3.075558 4.956265 2.868510 17 6 0 2.877447 3.103999 3.559916 18 1 0 3.680766 2.597911 4.053326 19 1 0 2.306668 3.653331 4.279184 20 1 0 2.247180 2.386782 3.076944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.355200 1.987002 1.987002 0.000000 5 H 1.987002 2.068533 2.707748 1.070000 0.000000 6 H 1.987002 2.707748 2.068533 1.070000 1.747303 7 H 1.987002 2.707748 2.707748 1.070000 1.747303 8 C 1.540000 2.148263 2.148263 2.366327 3.089013 9 H 2.148263 3.024610 2.468846 2.622257 3.549603 10 H 2.148263 2.468846 2.468846 3.277662 3.930500 11 C 2.514809 2.732978 3.444314 2.856717 3.205065 12 H 2.732978 3.062243 3.710993 2.530930 2.784591 13 H 2.732978 2.514809 3.710993 3.205065 3.256240 14 C 3.875582 4.154945 4.653783 4.271772 4.710683 15 H 4.653783 4.810184 5.530377 4.890695 5.156480 16 H 4.154945 4.668704 4.810184 4.418683 5.024760 17 C 4.271772 4.418683 4.890695 5.014886 5.482544 18 H 5.156032 5.156480 5.834079 5.869618 6.212758 19 H 4.710683 5.024760 5.156480 5.482544 6.103875 20 H 3.660911 3.661541 4.219125 4.611943 5.041424 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.089013 2.268892 0.000000 9 H 3.089760 2.269908 1.070000 0.000000 10 H 3.930500 3.324861 1.070000 1.747303 0.000000 11 C 3.829697 2.424523 1.540000 2.148263 2.148263 12 H 3.485410 1.832980 2.148263 2.468846 3.024610 13 H 4.248564 3.043358 2.148263 3.024610 2.468846 14 C 5.156032 3.660911 2.514809 2.732978 2.732978 15 H 5.834079 4.219125 3.444314 3.710993 3.710993 16 H 5.156480 3.661541 2.732978 2.514809 3.062243 17 C 5.869618 4.611943 2.856717 3.205065 2.530930 18 H 6.785688 5.459862 3.829697 4.248564 3.485410 19 H 6.212758 5.041424 3.205065 3.256240 2.784591 20 H 5.459862 4.436300 2.424523 3.043358 1.832980 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.540000 2.148263 2.148263 0.000000 15 H 2.148263 2.468846 2.468846 1.070000 0.000000 16 H 2.148263 2.468846 3.024610 1.070000 1.747303 17 C 2.366327 3.277662 2.622257 1.355200 1.987002 18 H 3.089013 3.930500 3.089760 1.987002 2.068533 19 H 3.089013 3.930500 3.549603 1.987002 2.707748 20 H 2.268892 3.324861 2.269908 1.987002 2.707748 16 17 18 19 20 16 H 0.000000 17 C 1.987002 0.000000 18 H 2.707748 1.070000 0.000000 19 H 2.068533 1.070000 1.747303 0.000000 20 H 2.707748 1.070000 1.747303 1.747303 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294393 -0.344723 -1.400266 2 1 0 -0.988766 -1.343371 -1.633064 3 1 0 -2.362864 -0.287951 -1.407205 4 6 0 -0.790655 0.508895 -2.324470 5 1 0 -0.219877 -0.040437 -3.043738 6 1 0 -1.593974 1.014983 -2.817880 7 1 0 -0.160388 1.226112 -1.841498 8 6 0 -0.768899 0.040854 -0.004993 9 1 0 -1.074527 1.039502 0.227804 10 1 0 -1.166626 -0.633121 0.724713 11 6 0 0.768899 -0.040854 0.004993 12 1 0 1.166626 0.633121 -0.724713 13 1 0 1.074527 -1.039502 -0.227804 14 6 0 1.294393 0.344723 1.400266 15 1 0 2.362864 0.287951 1.407205 16 1 0 0.988766 1.343371 1.633064 17 6 0 0.790655 -0.508895 2.324470 18 1 0 1.593974 -1.014983 2.817880 19 1 0 0.219877 0.040437 3.043738 20 1 0 0.160388 -1.226112 1.841498 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3238527 1.6694784 1.5380177 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.2406372306 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) Virtual (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=6631518. SCF Done: E(RHF) = -233.980412606 A.U. after 10 cycles Convg = 0.9287D-08 -V/T = 1.9951 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.14732 -11.14712 -11.13271 -11.13251 -11.12195 Alpha occ. eigenvalues -- -11.12191 -1.12769 -1.09029 -0.97565 -0.88350 Alpha occ. eigenvalues -- -0.80509 -0.77048 -0.67025 -0.64934 -0.64463 Alpha occ. eigenvalues -- -0.59380 -0.57663 -0.55058 -0.52250 -0.51042 Alpha occ. eigenvalues -- -0.46628 -0.45875 -0.45314 -0.43932 -0.42083 Alpha virt. eigenvalues -- 0.26535 0.27446 0.28157 0.28681 0.31003 Alpha virt. eigenvalues -- 0.32210 0.34420 0.35830 0.36368 0.39984 Alpha virt. eigenvalues -- 0.40208 0.42533 0.43955 0.45624 0.47451 Alpha virt. eigenvalues -- 0.49756 0.49818 0.51727 0.56015 0.86272 Alpha virt. eigenvalues -- 0.87695 0.91484 0.93549 0.98402 1.00065 Alpha virt. eigenvalues -- 1.02738 1.03303 1.09546 1.12930 1.16114 Alpha virt. eigenvalues -- 1.19713 1.23953 1.25884 1.26444 1.27882 Alpha virt. eigenvalues -- 1.29508 1.33507 1.33778 1.35837 1.38822 Alpha virt. eigenvalues -- 1.38890 1.40059 1.42230 1.45218 1.46468 Alpha virt. eigenvalues -- 1.48230 1.49266 1.49314 1.53611 1.55115 Alpha virt. eigenvalues -- 1.61097 1.86047 2.09877 2.23215 2.48898 Alpha virt. eigenvalues -- 2.57943 2.69562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.640005 0.406716 0.412296 0.076840 -0.065159 -0.064059 2 H 0.406716 0.516128 -0.020935 -0.067836 -0.011941 0.004140 3 H 0.412296 -0.020935 0.506308 -0.065311 0.004156 -0.012538 4 C 0.076840 -0.067836 -0.065311 5.573140 0.396922 0.396452 5 H -0.065159 -0.011941 0.004156 0.396922 0.514744 -0.021654 6 H -0.064059 0.004140 -0.012538 0.396452 -0.021654 0.512133 7 H -0.073571 0.004593 0.004268 0.405696 -0.024681 -0.023686 8 C 0.279652 -0.042525 -0.041114 -0.111012 0.005497 0.005230 9 H -0.048179 0.003281 -0.001262 -0.001136 -0.000010 0.000273 10 H -0.041670 -0.001426 -0.001871 0.005987 -0.000172 -0.000136 11 C -0.087499 -0.002330 0.003675 -0.015589 0.000458 0.000358 12 H -0.002249 0.000130 -0.000065 -0.001435 -0.000519 0.000146 13 H -0.000960 0.002898 0.000004 0.000558 -0.000040 -0.000016 14 C 0.004601 -0.000032 -0.000068 -0.000039 0.000008 -0.000001 15 H -0.000068 0.000001 0.000001 0.000001 0.000000 0.000000 16 H -0.000032 0.000002 0.000001 0.000014 0.000000 0.000000 17 C -0.000039 0.000014 0.000001 -0.000032 0.000000 0.000000 18 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000110 0.000028 0.000009 -0.000016 0.000000 0.000000 7 8 9 10 11 12 1 C -0.073571 0.279652 -0.048179 -0.041670 -0.087499 -0.002249 2 H 0.004593 -0.042525 0.003281 -0.001426 -0.002330 0.000130 3 H 0.004268 -0.041114 -0.001262 -0.001871 0.003675 -0.000065 4 C 0.405696 -0.111012 -0.001136 0.005987 -0.015589 -0.001435 5 H -0.024681 0.005497 -0.000010 -0.000172 0.000458 -0.000519 6 H -0.023686 0.005230 0.000273 -0.000136 0.000358 0.000146 7 H 0.516581 -0.021502 0.001987 0.000654 -0.003518 0.003413 8 C -0.021502 5.523681 0.387645 0.389526 0.250872 -0.043894 9 H 0.001987 0.387645 0.521800 -0.023481 -0.050240 -0.001106 10 H 0.000654 0.389526 -0.023481 0.499198 -0.043894 0.002693 11 C -0.003518 0.250872 -0.050240 -0.043894 5.523681 0.389526 12 H 0.003413 -0.043894 -0.001106 0.002693 0.389526 0.499198 13 H 0.000400 -0.050240 0.003503 -0.001106 0.387645 -0.023481 14 C -0.000110 -0.087499 -0.000960 -0.002249 0.279652 -0.041670 15 H 0.000009 0.003675 0.000004 -0.000065 -0.041114 -0.001871 16 H 0.000028 -0.002330 0.002898 0.000130 -0.042525 -0.001426 17 C -0.000016 -0.015589 0.000558 -0.001435 -0.111012 0.005987 18 H 0.000000 0.000358 -0.000016 0.000146 0.005230 -0.000136 19 H 0.000000 0.000458 -0.000040 -0.000519 0.005497 -0.000172 20 H -0.000002 -0.003518 0.000400 0.003413 -0.021502 0.000654 13 14 15 16 17 18 1 C -0.000960 0.004601 -0.000068 -0.000032 -0.000039 -0.000001 2 H 0.002898 -0.000032 0.000001 0.000002 0.000014 0.000000 3 H 0.000004 -0.000068 0.000001 0.000001 0.000001 0.000000 4 C 0.000558 -0.000039 0.000001 0.000014 -0.000032 0.000000 5 H -0.000040 0.000008 0.000000 0.000000 0.000000 0.000000 6 H -0.000016 -0.000001 0.000000 0.000000 0.000000 0.000000 7 H 0.000400 -0.000110 0.000009 0.000028 -0.000016 0.000000 8 C -0.050240 -0.087499 0.003675 -0.002330 -0.015589 0.000358 9 H 0.003503 -0.000960 0.000004 0.002898 0.000558 -0.000016 10 H -0.001106 -0.002249 -0.000065 0.000130 -0.001435 0.000146 11 C 0.387645 0.279652 -0.041114 -0.042525 -0.111012 0.005230 12 H -0.023481 -0.041670 -0.001871 -0.001426 0.005987 -0.000136 13 H 0.521800 -0.048179 -0.001262 0.003281 -0.001136 0.000273 14 C -0.048179 5.640005 0.412296 0.406716 0.076840 -0.064059 15 H -0.001262 0.412296 0.506308 -0.020935 -0.065311 -0.012538 16 H 0.003281 0.406716 -0.020935 0.516128 -0.067836 0.004140 17 C -0.001136 0.076840 -0.065311 -0.067836 5.573140 0.396452 18 H 0.000273 -0.064059 -0.012538 0.004140 0.396452 0.512133 19 H -0.000010 -0.065159 0.004156 -0.011941 0.396922 -0.021654 20 H 0.001987 -0.073571 0.004268 0.004593 0.405696 -0.023686 19 20 1 C 0.000008 -0.000110 2 H 0.000000 0.000028 3 H 0.000000 0.000009 4 C 0.000000 -0.000016 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 -0.000002 8 C 0.000458 -0.003518 9 H -0.000040 0.000400 10 H -0.000519 0.003413 11 C 0.005497 -0.021502 12 H -0.000172 0.000654 13 H -0.000010 0.001987 14 C -0.065159 -0.073571 15 H 0.004156 0.004268 16 H -0.011941 0.004593 17 C 0.396922 0.405696 18 H -0.021654 -0.023686 19 H 0.514744 -0.024681 20 H -0.024681 0.516581 Mulliken atomic charges: 1 1 C -0.436523 2 H 0.209093 3 H 0.212444 4 C -0.593206 5 H 0.202391 6 H 0.203358 7 H 0.209456 8 C -0.427372 9 H 0.204082 10 H 0.216277 11 C -0.427372 12 H 0.216277 13 H 0.204082 14 C -0.436523 15 H 0.212444 16 H 0.209093 17 C -0.593206 18 H 0.203358 19 H 0.202391 20 H 0.209456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014986 4 C 0.022000 8 C -0.007014 11 C -0.007014 14 C -0.014986 17 C 0.022000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 860.4782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7457 YY= -42.0489 ZZ= -43.5143 XY= -0.6214 XZ= 0.2435 YZ= 1.0951 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6906 YY= 0.3874 ZZ= -1.0780 XY= -0.6214 XZ= 0.2435 YZ= 1.0951 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.1281 YYYY= -118.1379 ZZZZ= -767.3901 XXXY= -4.6728 XXXZ= -148.3852 YYYX= -0.0985 YYYZ= 38.0119 ZZZX= -159.3194 ZZZY= 49.8224 XXYY= -75.4821 XXZZ= -173.2666 YYZZ= -145.7582 XXYZ= 6.1761 YYXZ= -54.3225 ZZXY= -2.2458 N-N= 2.632406372306D+02 E-N=-1.070738225408D+03 KE= 2.351214773028D+02 Symmetry AG KE= 1.190286294287D+02 Symmetry AU KE= 1.160928478741D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.048958368 -0.078748027 0.106207522 2 1 -0.005066877 -0.016442107 0.008663799 3 1 -0.012701355 -0.010969975 0.008122966 4 6 0.044185711 0.085410669 -0.101220025 5 1 0.010121792 0.008916194 -0.015814289 6 1 0.001837811 0.013119626 -0.014852366 7 1 0.004680207 0.014938893 -0.015136387 8 6 0.003666013 -0.020058566 -0.008906889 9 1 -0.004631172 0.010453497 0.003056440 10 1 -0.006840061 -0.001018054 0.005640910 11 6 -0.003666013 0.020058566 0.008906889 12 1 0.006840061 0.001018054 -0.005640910 13 1 0.004631172 -0.010453497 -0.003056440 14 6 0.048958368 0.078748027 -0.106207522 15 1 0.012701355 0.010969975 -0.008122966 16 1 0.005066877 0.016442107 -0.008663799 17 6 -0.044185711 -0.085410669 0.101220025 18 1 -0.001837811 -0.013119626 0.014852366 19 1 -0.010121792 -0.008916194 0.015814289 20 1 -0.004680207 -0.014938893 0.015136387 ------------------------------------------------------------------- Cartesian Forces: Max 0.106207522 RMS 0.037464177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.199962864 RMS 0.030699472 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.02681 0.02681 Eigenvalues --- 0.03840 0.03840 0.04740 0.04740 0.04896 Eigenvalues --- 0.04896 0.05565 0.05565 0.07314 0.07314 Eigenvalues --- 0.07314 0.07314 0.07655 0.07655 0.08509 Eigenvalues --- 0.08509 0.11701 0.11701 0.12077 0.12077 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21948 0.21948 0.21957 0.21957 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.56861170D-01 EMin= 2.36824024D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.11000215 RMS(Int)= 0.00199129 Iteration 2 RMS(Cart)= 0.00427303 RMS(Int)= 0.00038068 Iteration 3 RMS(Cart)= 0.00000756 RMS(Int)= 0.00038066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038066 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01201 0.00000 0.01319 0.01319 2.03520 R2 2.02201 0.01205 0.00000 0.01323 0.01323 2.03524 R3 2.56096 0.19996 0.00000 0.16693 0.16693 2.72789 R4 2.91018 0.01972 0.00000 0.02593 0.02593 2.93611 R5 2.02201 0.01145 0.00000 0.01258 0.01258 2.03458 R6 2.02201 0.01167 0.00000 0.01282 0.01282 2.03483 R7 2.02201 0.00594 0.00000 0.00652 0.00652 2.02853 R8 2.02201 0.01174 0.00000 0.01290 0.01290 2.03491 R9 2.02201 0.00703 0.00000 0.00772 0.00772 2.02973 R10 2.91018 0.01414 0.00000 0.01859 0.01859 2.92877 R11 2.02201 0.00703 0.00000 0.00772 0.00772 2.02973 R12 2.02201 0.01174 0.00000 0.01290 0.01290 2.03491 R13 2.91018 0.01972 0.00000 0.02593 0.02593 2.93611 R14 2.02201 0.01205 0.00000 0.01323 0.01323 2.03524 R15 2.02201 0.01201 0.00000 0.01319 0.01319 2.03520 R16 2.56096 0.19996 0.00000 0.16693 0.16693 2.72789 R17 2.02201 0.01167 0.00000 0.01282 0.01282 2.03483 R18 2.02201 0.01145 0.00000 0.01258 0.01258 2.03458 R19 2.02201 0.00594 0.00000 0.00652 0.00652 2.02853 A1 1.91063 0.00171 0.00000 -0.00823 -0.00910 1.90154 A2 1.91063 -0.00054 0.00000 0.01023 0.01072 1.92136 A3 1.91063 -0.01939 0.00000 -0.03482 -0.03593 1.87470 A4 1.91063 -0.00845 0.00000 -0.00800 -0.00754 1.90309 A5 1.91063 -0.01491 0.00000 -0.02673 -0.02729 1.88334 A6 1.91063 0.04158 0.00000 0.06756 0.06754 1.97817 A7 1.91063 0.01737 0.00000 0.03206 0.03146 1.94209 A8 1.91063 0.01445 0.00000 0.02605 0.02559 1.93622 A9 1.91063 0.02289 0.00000 0.04224 0.04156 1.95220 A10 1.91063 -0.01688 0.00000 -0.03148 -0.03184 1.87880 A11 1.91063 -0.01849 0.00000 -0.03300 -0.03376 1.87688 A12 1.91063 -0.01935 0.00000 -0.03587 -0.03638 1.87425 A13 1.91063 -0.00731 0.00000 -0.01075 -0.01093 1.89971 A14 1.91063 -0.00691 0.00000 -0.01128 -0.01127 1.89936 A15 1.91063 0.02274 0.00000 0.03665 0.03666 1.94729 A16 1.91063 0.00195 0.00000 -0.00192 -0.00207 1.90857 A17 1.91063 -0.00343 0.00000 -0.00184 -0.00185 1.90878 A18 1.91063 -0.00704 0.00000 -0.01086 -0.01080 1.89984 A19 1.91063 -0.00704 0.00000 -0.01086 -0.01080 1.89984 A20 1.91063 -0.00343 0.00000 -0.00184 -0.00185 1.90878 A21 1.91063 0.02274 0.00000 0.03665 0.03666 1.94729 A22 1.91063 0.00195 0.00000 -0.00192 -0.00207 1.90857 A23 1.91063 -0.00691 0.00000 -0.01128 -0.01127 1.89936 A24 1.91063 -0.00731 0.00000 -0.01075 -0.01093 1.89971 A25 1.91063 -0.01491 0.00000 -0.02673 -0.02729 1.88334 A26 1.91063 -0.01939 0.00000 -0.03482 -0.03593 1.87470 A27 1.91063 0.04158 0.00000 0.06756 0.06754 1.97817 A28 1.91063 0.00171 0.00000 -0.00823 -0.00910 1.90154 A29 1.91063 -0.00845 0.00000 -0.00800 -0.00754 1.90309 A30 1.91063 -0.00054 0.00000 0.01023 0.01072 1.92136 A31 1.91063 0.01445 0.00000 0.02605 0.02559 1.93622 A32 1.91063 0.01737 0.00000 0.03206 0.03146 1.94209 A33 1.91063 0.02289 0.00000 0.04224 0.04156 1.95220 A34 1.91063 -0.01688 0.00000 -0.03148 -0.03184 1.87880 A35 1.91063 -0.01935 0.00000 -0.03587 -0.03638 1.87425 A36 1.91063 -0.01849 0.00000 -0.03300 -0.03376 1.87688 D1 0.00000 -0.00151 0.00000 -0.00495 -0.00522 -0.00522 D2 2.09440 -0.00269 0.00000 -0.00792 -0.00834 2.08606 D3 -2.09440 -0.00352 0.00000 -0.01003 -0.01046 -2.10486 D4 -2.09440 0.00191 0.00000 0.00376 0.00403 -2.09037 D5 0.00000 0.00073 0.00000 0.00079 0.00091 0.00091 D6 2.09440 -0.00010 0.00000 -0.00132 -0.00122 2.09318 D7 2.09440 -0.00012 0.00000 0.00004 0.00035 2.09475 D8 -2.09440 -0.00130 0.00000 -0.00294 -0.00277 -2.09716 D9 0.00000 -0.00213 0.00000 -0.00504 -0.00490 -0.00490 D10 3.14159 0.01185 0.00000 0.02707 0.02642 -3.11517 D11 -1.04720 0.00554 0.00000 0.01122 0.01068 -1.03652 D12 1.04720 0.00661 0.00000 0.01345 0.01287 1.06006 D13 -1.04720 -0.00705 0.00000 -0.02070 -0.02030 -1.06750 D14 1.04720 -0.01337 0.00000 -0.03655 -0.03604 1.01116 D15 3.14159 -0.01230 0.00000 -0.03432 -0.03385 3.10774 D16 1.04720 -0.00107 0.00000 -0.00551 -0.00543 1.04176 D17 -3.14159 -0.00739 0.00000 -0.02136 -0.02118 3.12041 D18 -1.04720 -0.00632 0.00000 -0.01912 -0.01899 -1.06619 D19 1.04720 -0.00115 0.00000 -0.00198 -0.00191 1.04529 D20 -1.04720 0.00287 0.00000 0.00816 0.00825 -1.03895 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.04720 -0.00402 0.00000 -0.01013 -0.01015 -1.05735 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04720 -0.00287 0.00000 -0.00816 -0.00825 1.03895 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.04720 0.00402 0.00000 0.01013 0.01015 1.05735 D27 -1.04720 0.00115 0.00000 0.00198 0.00191 -1.04529 D28 -3.14159 0.01230 0.00000 0.03432 0.03385 -3.10774 D29 -1.04720 -0.00661 0.00000 -0.01345 -0.01287 -1.06006 D30 1.04720 0.00632 0.00000 0.01912 0.01899 1.06619 D31 -1.04720 0.01337 0.00000 0.03655 0.03604 -1.01116 D32 1.04720 -0.00554 0.00000 -0.01122 -0.01068 1.03652 D33 3.14159 0.00739 0.00000 0.02136 0.02118 -3.12041 D34 1.04720 0.00705 0.00000 0.02070 0.02030 1.06750 D35 3.14159 -0.01185 0.00000 -0.02707 -0.02642 3.11517 D36 -1.04720 0.00107 0.00000 0.00551 0.00543 -1.04176 D37 2.09440 0.00130 0.00000 0.00294 0.00277 2.09716 D38 -2.09440 0.00012 0.00000 -0.00004 -0.00035 -2.09475 D39 0.00000 0.00213 0.00000 0.00504 0.00490 0.00490 D40 0.00000 -0.00073 0.00000 -0.00079 -0.00091 -0.00091 D41 2.09440 -0.00191 0.00000 -0.00376 -0.00403 2.09037 D42 -2.09440 0.00010 0.00000 0.00132 0.00122 -2.09318 D43 -2.09440 0.00269 0.00000 0.00792 0.00834 -2.08606 D44 0.00000 0.00151 0.00000 0.00495 0.00522 0.00522 D45 2.09440 0.00352 0.00000 0.01003 0.01046 2.10486 Item Value Threshold Converged? Maximum Force 0.199963 0.000450 NO RMS Force 0.030699 0.000300 NO Maximum Displacement 0.478367 0.001800 NO RMS Displacement 0.113054 0.001200 NO Predicted change in Energy=-7.251137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777198 3.282464 -0.205271 2 1 0 1.082181 2.270131 -0.410352 3 1 0 -0.298496 3.323714 -0.171883 4 6 0 1.250132 4.163294 -1.246553 5 1 0 1.805240 3.622181 -1.993707 6 1 0 0.427352 4.651290 -1.740880 7 1 0 1.892583 4.931087 -0.859193 8 6 0 1.313504 3.652957 1.205105 9 1 0 0.998142 4.654186 1.445190 10 1 0 0.902052 2.968353 1.923218 11 6 0 2.860079 3.572831 1.265787 12 1 0 3.271532 4.257434 0.547674 13 1 0 3.175441 2.571602 1.025703 14 6 0 3.396385 3.943324 2.676163 15 1 0 4.472079 3.902074 2.642775 16 1 0 3.091403 4.955657 2.881244 17 6 0 2.923452 3.062494 3.717445 18 1 0 3.746232 2.574498 4.211772 19 1 0 2.368343 3.603607 4.464599 20 1 0 2.281000 2.294701 3.330085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076982 0.000000 3 H 1.077002 1.753046 0.000000 4 C 1.443536 2.076417 2.063506 0.000000 5 H 2.090641 2.204057 2.798897 1.076656 0.000000 6 H 2.086665 2.805178 2.179693 1.076785 1.738265 7 H 2.095150 2.817604 2.803011 1.073451 1.734354 8 C 1.553721 2.139022 2.145470 2.505012 3.236533 9 H 2.157419 3.022220 2.462996 2.747717 3.680007 10 H 2.155161 2.442439 2.440706 3.405362 4.072535 11 C 2.566460 2.769006 3.479303 3.041781 3.426284 12 H 2.781940 3.108126 3.759613 2.704472 3.002028 13 H 2.787864 2.556340 3.750749 3.376899 3.478218 14 C 3.949624 4.204960 4.706105 4.476884 4.943941 15 H 4.706105 4.845228 5.569128 5.057278 5.356056 16 H 4.204960 4.699321 4.845228 4.588771 5.215124 17 C 4.476884 4.588771 5.057278 5.352853 5.846443 18 H 5.369044 5.343579 6.011454 6.208711 6.585822 19 H 4.943941 5.215124 5.356056 5.846443 6.482834 20 H 3.966842 3.927931 4.469502 5.049747 5.507387 6 7 8 9 10 6 H 0.000000 7 H 1.732790 0.000000 8 C 3.234310 2.496052 0.000000 9 H 3.236796 2.487343 1.076825 0.000000 10 H 4.059954 3.546165 1.074086 1.754929 0.000000 11 C 4.015132 2.701194 1.549838 2.160630 2.152088 12 H 3.671779 2.081965 2.152088 2.476135 3.027918 13 H 4.419398 3.281116 2.160630 3.041998 2.476135 14 C 5.369044 3.966842 2.566460 2.787864 2.781940 15 H 6.011454 4.469502 3.479303 3.750749 3.759613 16 H 5.343579 3.927931 2.769006 2.556340 3.108126 17 C 6.208711 5.049747 3.041781 3.376899 2.704472 18 H 7.124752 5.891027 4.015132 4.419398 3.671779 19 H 6.585822 5.507387 3.426284 3.478218 3.002028 20 H 5.891027 4.965022 2.701194 3.281116 2.081965 11 12 13 14 15 11 C 0.000000 12 H 1.074086 0.000000 13 H 1.076825 1.754929 0.000000 14 C 1.553721 2.155161 2.157419 0.000000 15 H 2.145470 2.440706 2.462996 1.077002 0.000000 16 H 2.139022 2.442439 3.022220 1.076982 1.753046 17 C 2.505012 3.405362 2.747717 1.443536 2.063506 18 H 3.234310 4.059954 3.236796 2.086665 2.179693 19 H 3.236533 4.072535 3.680007 2.090641 2.798897 20 H 2.496052 3.546165 2.487343 2.095150 2.803011 16 17 18 19 20 16 H 0.000000 17 C 2.076417 0.000000 18 H 2.805178 1.076785 0.000000 19 H 2.204057 1.076656 1.738265 0.000000 20 H 2.817604 1.073451 1.732790 1.734354 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309593 -0.330430 -1.440717 2 1 0 -1.004611 -1.342763 -1.645798 3 1 0 -2.385287 -0.289180 -1.407329 4 6 0 -0.836660 0.550400 -2.481999 5 1 0 -0.281552 0.009287 -3.229153 6 1 0 -1.659440 1.038396 -2.976326 7 1 0 -0.194208 1.318193 -2.094639 8 6 0 -0.773288 0.040063 -0.030341 9 1 0 -1.088649 1.041292 0.209744 10 1 0 -1.184740 -0.644541 0.687772 11 6 0 0.773288 -0.040063 0.030341 12 1 0 1.184740 0.644541 -0.687772 13 1 0 1.088649 -1.041292 -0.209744 14 6 0 1.309593 0.330430 1.440717 15 1 0 2.385287 0.289180 1.407329 16 1 0 1.004611 1.342763 1.645798 17 6 0 0.836660 -0.550400 2.481999 18 1 0 1.659440 -1.038396 2.976326 19 1 0 0.281552 -0.009287 3.229153 20 1 0 0.194208 -1.318193 2.094639 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0884004 1.5149433 1.3995854 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.8501429199 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.040538723 A.U. after 9 cycles Convg = 0.8581D-08 -V/T = 1.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.015246780 -0.031308438 0.052449509 2 1 -0.003797584 -0.007967339 0.001597754 3 1 -0.006155253 -0.007358765 0.003556487 4 6 0.017304993 0.035366726 -0.045293221 5 1 0.004193569 0.001535855 -0.006757259 6 1 -0.001418662 0.004835095 -0.006123144 7 1 0.004213854 0.007649659 -0.001748977 8 6 0.008910275 -0.006246003 -0.011882641 9 1 -0.002303474 0.005715012 0.003529322 10 1 -0.005381158 -0.001143019 0.004677186 11 6 -0.008910275 0.006246003 0.011882641 12 1 0.005381158 0.001143019 -0.004677186 13 1 0.002303474 -0.005715012 -0.003529322 14 6 0.015246780 0.031308438 -0.052449509 15 1 0.006155253 0.007358765 -0.003556487 16 1 0.003797584 0.007967339 -0.001597754 17 6 -0.017304993 -0.035366726 0.045293221 18 1 0.001418662 -0.004835095 0.006123144 19 1 -0.004193569 -0.001535855 0.006757259 20 1 -0.004213854 -0.007649659 0.001748977 ------------------------------------------------------------------- Cartesian Forces: Max 0.052449509 RMS 0.016653834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.081319423 RMS 0.012040101 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.01D-02 DEPred=-7.25D-02 R= 8.29D-01 SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5031D-01 Trust test= 8.29D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.02681 0.02683 Eigenvalues --- 0.03639 0.03643 0.04412 0.04419 0.04846 Eigenvalues --- 0.04860 0.05599 0.05740 0.06983 0.06988 Eigenvalues --- 0.07056 0.07057 0.07993 0.07996 0.08995 Eigenvalues --- 0.09089 0.11964 0.11967 0.12513 0.12542 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16976 0.21993 0.21996 0.22029 0.24704 Eigenvalues --- 0.28517 0.28519 0.29187 0.36923 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37369 0.53930 0.65243 RFO step: Lambda=-1.19702822D-02 EMin= 2.36824024D-03 Quartic linear search produced a step of 0.93200. Iteration 1 RMS(Cart)= 0.10149668 RMS(Int)= 0.00300222 Iteration 2 RMS(Cart)= 0.00368381 RMS(Int)= 0.00078382 Iteration 3 RMS(Cart)= 0.00001021 RMS(Int)= 0.00078379 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00078379 ClnCor: largest displacement from symmetrization is 2.36D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03520 0.00611 0.01230 0.00846 0.02076 2.05596 R2 2.03524 0.00598 0.01233 0.00773 0.02006 2.05530 R3 2.72789 0.08132 0.15558 0.00720 0.16278 2.89067 R4 2.93611 0.00176 0.02416 -0.03265 -0.00849 2.92762 R5 2.03458 0.00608 0.01172 0.00935 0.02107 2.05565 R6 2.03483 0.00609 0.01195 0.00897 0.02092 2.05575 R7 2.02853 0.00736 0.00608 0.02595 0.03203 2.06056 R8 2.03491 0.00678 0.01202 0.01230 0.02432 2.05922 R9 2.02973 0.00592 0.00720 0.01669 0.02389 2.05361 R10 2.92877 -0.00003 0.01733 -0.03178 -0.01446 2.91431 R11 2.02973 0.00592 0.00720 0.01669 0.02389 2.05361 R12 2.03491 0.00678 0.01202 0.01230 0.02432 2.05922 R13 2.93611 0.00176 0.02416 -0.03265 -0.00849 2.92762 R14 2.03524 0.00598 0.01233 0.00773 0.02006 2.05530 R15 2.03520 0.00611 0.01230 0.00846 0.02076 2.05596 R16 2.72789 0.08132 0.15558 0.00720 0.16278 2.89067 R17 2.03483 0.00609 0.01195 0.00897 0.02092 2.05575 R18 2.03458 0.00608 0.01172 0.00935 0.02107 2.05565 R19 2.02853 0.00736 0.00608 0.02595 0.03203 2.06056 A1 1.90154 -0.00258 -0.00848 -0.07707 -0.08802 1.81352 A2 1.92136 0.00182 0.00999 0.04243 0.05282 1.97418 A3 1.87470 -0.00328 -0.03349 0.02070 -0.01516 1.85954 A4 1.90309 0.00125 -0.00703 0.05957 0.05324 1.95634 A5 1.88334 -0.00344 -0.02543 -0.00241 -0.02937 1.85397 A6 1.97817 0.00579 0.06295 -0.04779 0.01463 1.99280 A7 1.94209 0.00533 0.02932 0.00621 0.03454 1.97664 A8 1.93622 0.00472 0.02385 0.00785 0.03090 1.96712 A9 1.95220 0.00452 0.03874 -0.02195 0.01595 1.96815 A10 1.87880 -0.00530 -0.02967 -0.00186 -0.03239 1.84641 A11 1.87688 -0.00508 -0.03146 0.00518 -0.02719 1.84969 A12 1.87425 -0.00517 -0.03391 0.00512 -0.02938 1.84487 A13 1.89971 -0.00079 -0.01018 0.02541 0.01459 1.91430 A14 1.89936 -0.00217 -0.01051 -0.00391 -0.01461 1.88475 A15 1.94729 0.00537 0.03416 -0.00577 0.02798 1.97527 A16 1.90857 -0.00070 -0.00193 -0.04439 -0.04638 1.86219 A17 1.90878 -0.00116 -0.00173 0.00661 0.00431 1.91309 A18 1.89984 -0.00064 -0.01006 0.02071 0.01081 1.91065 A19 1.89984 -0.00064 -0.01006 0.02071 0.01081 1.91065 A20 1.90878 -0.00116 -0.00173 0.00661 0.00431 1.91309 A21 1.94729 0.00537 0.03416 -0.00577 0.02798 1.97527 A22 1.90857 -0.00070 -0.00193 -0.04439 -0.04638 1.86219 A23 1.89936 -0.00217 -0.01051 -0.00391 -0.01461 1.88475 A24 1.89971 -0.00079 -0.01018 0.02541 0.01459 1.91430 A25 1.88334 -0.00344 -0.02543 -0.00241 -0.02937 1.85397 A26 1.87470 -0.00328 -0.03349 0.02070 -0.01516 1.85954 A27 1.97817 0.00579 0.06295 -0.04779 0.01463 1.99280 A28 1.90154 -0.00258 -0.00848 -0.07707 -0.08802 1.81352 A29 1.90309 0.00125 -0.00703 0.05957 0.05324 1.95634 A30 1.92136 0.00182 0.00999 0.04243 0.05282 1.97418 A31 1.93622 0.00472 0.02385 0.00785 0.03090 1.96712 A32 1.94209 0.00533 0.02932 0.00621 0.03454 1.97664 A33 1.95220 0.00452 0.03874 -0.02195 0.01595 1.96815 A34 1.87880 -0.00530 -0.02967 -0.00186 -0.03239 1.84641 A35 1.87425 -0.00517 -0.03391 0.00512 -0.02938 1.84487 A36 1.87688 -0.00508 -0.03146 0.00518 -0.02719 1.84969 D1 -0.00522 -0.00103 -0.00486 -0.03342 -0.03891 -0.04413 D2 2.08606 -0.00102 -0.00777 -0.02641 -0.03475 2.05130 D3 -2.10486 -0.00133 -0.00975 -0.02929 -0.03976 -2.14462 D4 -2.09037 0.00026 0.00376 -0.00134 0.00280 -2.08756 D5 0.00091 0.00027 0.00085 0.00567 0.00696 0.00787 D6 2.09318 -0.00004 -0.00114 0.00279 0.00195 2.09513 D7 2.09475 -0.00002 0.00033 -0.00891 -0.00831 2.08644 D8 -2.09716 -0.00001 -0.00258 -0.00189 -0.00415 -2.10132 D9 -0.00490 -0.00032 -0.00456 -0.00478 -0.00916 -0.01406 D10 -3.11517 0.00373 0.02463 -0.04263 -0.01917 -3.13434 D11 -1.03652 0.00116 0.00995 -0.08367 -0.07484 -1.11136 D12 1.06006 0.00230 0.01199 -0.06409 -0.05350 1.00656 D13 -1.06750 -0.00281 -0.01892 -0.12337 -0.14107 -1.20857 D14 1.01116 -0.00538 -0.03359 -0.16440 -0.19674 0.81441 D15 3.10774 -0.00424 -0.03155 -0.14482 -0.17541 2.93233 D16 1.04176 0.00004 -0.00506 -0.08027 -0.08518 0.95658 D17 3.12041 -0.00252 -0.01974 -0.12131 -0.14085 2.97956 D18 -1.06619 -0.00138 -0.01770 -0.10173 -0.11952 -1.18570 D19 1.04529 -0.00024 -0.00178 -0.00510 -0.00696 1.03833 D20 -1.03895 0.00168 0.00769 0.03251 0.04031 -0.99864 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.05735 -0.00192 -0.00946 -0.03761 -0.04728 -1.10463 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.03895 -0.00168 -0.00769 -0.03251 -0.04031 0.99864 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.05735 0.00192 0.00946 0.03761 0.04728 1.10463 D27 -1.04529 0.00024 0.00178 0.00510 0.00696 -1.03833 D28 -3.10774 0.00424 0.03155 0.14482 0.17541 -2.93233 D29 -1.06006 -0.00230 -0.01199 0.06409 0.05350 -1.00656 D30 1.06619 0.00138 0.01770 0.10173 0.11952 1.18570 D31 -1.01116 0.00538 0.03359 0.16441 0.19674 -0.81441 D32 1.03652 -0.00116 -0.00995 0.08367 0.07484 1.11136 D33 -3.12041 0.00252 0.01974 0.12131 0.14085 -2.97956 D34 1.06750 0.00281 0.01892 0.12337 0.14107 1.20857 D35 3.11517 -0.00373 -0.02463 0.04263 0.01917 3.13434 D36 -1.04176 -0.00004 0.00506 0.08027 0.08518 -0.95658 D37 2.09716 0.00001 0.00258 0.00189 0.00415 2.10132 D38 -2.09475 0.00002 -0.00033 0.00891 0.00831 -2.08644 D39 0.00490 0.00032 0.00456 0.00478 0.00916 0.01406 D40 -0.00091 -0.00027 -0.00085 -0.00567 -0.00696 -0.00787 D41 2.09037 -0.00026 -0.00376 0.00134 -0.00280 2.08756 D42 -2.09318 0.00004 0.00114 -0.00279 -0.00195 -2.09513 D43 -2.08606 0.00102 0.00777 0.02641 0.03475 -2.05130 D44 0.00522 0.00103 0.00486 0.03342 0.03891 0.04413 D45 2.10486 0.00133 0.00975 0.02929 0.03976 2.14462 Item Value Threshold Converged? Maximum Force 0.081319 0.000450 NO RMS Force 0.012040 0.000300 NO Maximum Displacement 0.285564 0.001800 NO RMS Displacement 0.102075 0.001200 NO Predicted change in Energy=-8.151325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785252 3.283050 -0.224733 2 1 0 1.088996 2.250644 -0.384576 3 1 0 -0.296600 3.225393 -0.128883 4 6 0 1.213389 4.217209 -1.357850 5 1 0 1.793939 3.717489 -2.130224 6 1 0 0.367785 4.671041 -1.870120 7 1 0 1.828336 5.047886 -1.010307 8 6 0 1.322331 3.689960 1.170286 9 1 0 1.038752 4.719612 1.386693 10 1 0 0.830869 3.067965 1.913631 11 6 0 2.851253 3.535828 1.300606 12 1 0 3.342714 4.157823 0.557261 13 1 0 3.134831 2.506176 1.084199 14 6 0 3.388332 3.942738 2.695625 15 1 0 4.470183 4.000395 2.599775 16 1 0 3.084588 4.975144 2.855468 17 6 0 2.960195 3.008579 3.828743 18 1 0 3.805799 2.554747 4.341012 19 1 0 2.379644 3.508299 4.601116 20 1 0 2.345247 2.177902 3.481199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087967 0.000000 3 H 1.087619 1.713298 0.000000 4 C 1.529676 2.197752 2.184977 0.000000 5 H 2.199337 2.386602 2.935623 1.087805 0.000000 6 H 2.192737 2.930070 2.358646 1.087856 1.735175 7 H 2.195404 2.960190 2.934918 1.090399 1.739354 8 C 1.549229 2.131589 2.127110 2.584828 3.334148 9 H 2.173630 3.039033 2.512533 2.795608 3.734068 10 H 2.149638 2.452835 2.338340 3.488506 4.207392 11 C 2.580488 2.756281 3.471136 3.195977 3.594650 12 H 2.813780 3.098973 3.819008 2.864473 3.132918 13 H 2.799529 2.531411 3.709927 3.547278 3.687518 14 C 3.967330 4.199734 4.697994 4.608294 5.087401 15 H 4.697994 4.837397 5.546929 5.129963 5.441986 16 H 4.199734 4.680083 4.837397 4.672034 5.301377 17 C 4.608294 4.672034 5.129963 5.604718 6.113263 18 H 5.522695 5.459366 6.104048 6.477762 6.875787 19 H 5.087401 5.301377 5.441986 6.113263 6.760012 20 H 4.169997 4.065424 4.594484 5.371804 5.844856 6 7 8 9 10 6 H 0.000000 7 H 1.736232 0.000000 8 C 3.334329 2.618204 0.000000 9 H 3.325566 2.544959 1.089694 0.000000 10 H 4.135344 3.669392 1.086726 1.746086 0.000000 11 C 4.184474 2.944995 1.542187 2.166544 2.162555 12 H 3.873729 2.354320 2.162555 2.512331 3.055633 13 H 4.590336 3.543187 2.166544 3.063388 2.512331 14 C 5.522695 4.169997 2.580488 2.799529 2.813780 15 H 6.104048 4.594484 3.471136 3.709927 3.819008 16 H 5.459366 4.065424 2.756281 2.531411 3.098973 17 C 6.477762 5.371804 3.195977 3.547278 2.864473 18 H 7.407888 6.225971 4.184474 4.590336 3.873729 19 H 6.875787 5.844856 3.594650 3.687518 3.132918 20 H 6.225971 5.355150 2.944995 3.543187 2.354320 11 12 13 14 15 11 C 0.000000 12 H 1.086726 0.000000 13 H 1.089694 1.746086 0.000000 14 C 1.549229 2.149638 2.173630 0.000000 15 H 2.127110 2.338340 2.512533 1.087619 0.000000 16 H 2.131589 2.452835 3.039033 1.087967 1.713298 17 C 2.584828 3.488506 2.795608 1.529676 2.184977 18 H 3.334329 4.135344 3.325566 2.192737 2.358646 19 H 3.334148 4.207392 3.734068 2.199337 2.935623 20 H 2.618204 3.669392 2.544959 2.195404 2.934918 16 17 18 19 20 16 H 0.000000 17 C 2.197752 0.000000 18 H 2.930070 1.087856 0.000000 19 H 2.386602 1.087805 1.735175 0.000000 20 H 2.960190 1.090399 1.736232 1.739354 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301540 -0.329844 -1.460179 2 1 0 -0.997796 -1.362250 -1.620022 3 1 0 -2.383392 -0.387501 -1.364329 4 6 0 -0.873403 0.604315 -2.593296 5 1 0 -0.292852 0.104595 -3.365670 6 1 0 -1.719007 1.058147 -3.105566 7 1 0 -0.258455 1.434992 -2.245753 8 6 0 -0.764461 0.077066 -0.065160 9 1 0 -1.048040 1.106718 0.151247 10 1 0 -1.255922 -0.544929 0.678185 11 6 0 0.764461 -0.077066 0.065160 12 1 0 1.255922 0.544929 -0.678185 13 1 0 1.048040 -1.106718 -0.151247 14 6 0 1.301540 0.329844 1.460179 15 1 0 2.383392 0.387501 1.364329 16 1 0 0.997796 1.362250 1.620022 17 6 0 0.873403 -0.604315 2.593296 18 1 0 1.719007 -1.058147 3.105566 19 1 0 0.292852 -0.104595 3.365670 20 1 0 0.258455 -1.434992 2.245753 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9020064 1.4182404 1.3179018 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.0367560753 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.055960582 A.U. after 9 cycles Convg = 0.5314D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.006392165 -0.011745370 0.018423315 2 1 0.003830764 0.003330181 -0.006170975 3 1 0.000329633 0.005210151 -0.005623050 4 6 0.005329297 0.011803728 -0.015905837 5 1 -0.000918180 -0.002556172 0.003754918 6 1 -0.001247290 -0.002982177 0.003399390 7 1 -0.002400087 -0.004315244 0.002868736 8 6 0.000499079 0.001574911 0.001314677 9 1 0.001435355 -0.001386719 -0.001433223 10 1 0.001403961 0.000391629 -0.000050114 11 6 -0.000499079 -0.001574911 -0.001314677 12 1 -0.001403961 -0.000391629 0.000050114 13 1 -0.001435355 0.001386719 0.001433223 14 6 0.006392165 0.011745370 -0.018423315 15 1 -0.000329633 -0.005210151 0.005623050 16 1 -0.003830764 -0.003330181 0.006170975 17 6 -0.005329297 -0.011803728 0.015905837 18 1 0.001247290 0.002982177 -0.003399390 19 1 0.000918180 0.002556172 -0.003754918 20 1 0.002400087 0.004315244 -0.002868736 ------------------------------------------------------------------- Cartesian Forces: Max 0.018423315 RMS 0.006192444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005762406 RMS 0.002491161 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.54D-02 DEPred=-8.15D-03 R= 1.89D+00 SS= 1.41D+00 RLast= 6.35D-01 DXNew= 8.4853D-01 1.9060D+00 Trust test= 1.89D+00 RLast= 6.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.02670 0.02681 Eigenvalues --- 0.03384 0.03389 0.04205 0.04210 0.04704 Eigenvalues --- 0.04738 0.05559 0.05604 0.06748 0.06756 Eigenvalues --- 0.06809 0.06810 0.08354 0.08358 0.09224 Eigenvalues --- 0.09784 0.12234 0.12280 0.12705 0.12771 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.17306 0.21831 0.21898 0.21924 0.24761 Eigenvalues --- 0.28461 0.28519 0.29512 0.36744 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37338 0.37465 0.44047 0.53930 RFO step: Lambda=-4.10419318D-03 EMin= 2.33897580D-03 Quartic linear search produced a step of -0.11706. Iteration 1 RMS(Cart)= 0.02421578 RMS(Int)= 0.00060560 Iteration 2 RMS(Cart)= 0.00061223 RMS(Int)= 0.00028786 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00028786 ClnCor: largest displacement from symmetrization is 8.37D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05596 -0.00118 -0.00243 0.00105 -0.00138 2.05458 R2 2.05530 -0.00110 -0.00235 0.00116 -0.00118 2.05412 R3 2.89067 0.00576 -0.01906 0.04651 0.02746 2.91813 R4 2.92762 0.00017 0.00099 0.00154 0.00253 2.93015 R5 2.05565 -0.00198 -0.00247 -0.00085 -0.00331 2.05234 R6 2.05575 -0.00188 -0.00245 -0.00059 -0.00304 2.05271 R7 2.06056 -0.00373 -0.00375 -0.00409 -0.00784 2.05272 R8 2.05922 -0.00197 -0.00285 -0.00037 -0.00321 2.05601 R9 2.05361 -0.00089 -0.00280 0.00166 -0.00113 2.05248 R10 2.91431 -0.00197 0.00169 -0.00640 -0.00471 2.90960 R11 2.05361 -0.00089 -0.00280 0.00166 -0.00113 2.05248 R12 2.05922 -0.00197 -0.00285 -0.00037 -0.00321 2.05601 R13 2.92762 0.00017 0.00099 0.00154 0.00253 2.93015 R14 2.05530 -0.00110 -0.00235 0.00116 -0.00118 2.05412 R15 2.05596 -0.00118 -0.00243 0.00105 -0.00138 2.05458 R16 2.89067 0.00576 -0.01906 0.04651 0.02746 2.91813 R17 2.05575 -0.00188 -0.00245 -0.00059 -0.00304 2.05271 R18 2.05565 -0.00198 -0.00247 -0.00085 -0.00331 2.05234 R19 2.06056 -0.00373 -0.00375 -0.00409 -0.00784 2.05272 A1 1.81352 0.00279 0.01030 0.03182 0.04046 1.85398 A2 1.97418 -0.00438 -0.00618 -0.04107 -0.04731 1.92687 A3 1.85954 0.00342 0.00177 0.02419 0.02556 1.88510 A4 1.95634 -0.00420 -0.00623 -0.03519 -0.04148 1.91486 A5 1.85397 0.00394 0.00344 0.03123 0.03443 1.88840 A6 1.99280 -0.00056 -0.00171 -0.00204 -0.00350 1.98930 A7 1.97664 -0.00370 -0.00404 -0.01408 -0.01823 1.95840 A8 1.96712 -0.00390 -0.00362 -0.01527 -0.01900 1.94812 A9 1.96815 -0.00408 -0.00187 -0.01829 -0.02032 1.94783 A10 1.84641 0.00442 0.00379 0.01882 0.02255 1.86896 A11 1.84969 0.00422 0.00318 0.01630 0.01933 1.86901 A12 1.84487 0.00442 0.00344 0.01815 0.02144 1.86631 A13 1.91430 -0.00022 -0.00171 -0.00525 -0.00696 1.90734 A14 1.88475 0.00113 0.00171 0.00955 0.01129 1.89604 A15 1.97527 -0.00059 -0.00328 0.00128 -0.00199 1.97328 A16 1.86219 0.00037 0.00543 0.00427 0.00970 1.87189 A17 1.91309 -0.00010 -0.00050 -0.00771 -0.00821 1.90489 A18 1.91065 -0.00053 -0.00127 -0.00167 -0.00295 1.90770 A19 1.91065 -0.00053 -0.00127 -0.00167 -0.00295 1.90770 A20 1.91309 -0.00010 -0.00050 -0.00771 -0.00821 1.90489 A21 1.97527 -0.00059 -0.00328 0.00128 -0.00199 1.97328 A22 1.86219 0.00037 0.00543 0.00427 0.00970 1.87189 A23 1.88475 0.00113 0.00171 0.00955 0.01129 1.89604 A24 1.91430 -0.00022 -0.00171 -0.00525 -0.00696 1.90734 A25 1.85397 0.00394 0.00344 0.03123 0.03443 1.88840 A26 1.85954 0.00342 0.00177 0.02419 0.02556 1.88510 A27 1.99280 -0.00056 -0.00171 -0.00204 -0.00350 1.98930 A28 1.81352 0.00279 0.01030 0.03182 0.04046 1.85398 A29 1.95634 -0.00420 -0.00623 -0.03519 -0.04148 1.91486 A30 1.97418 -0.00438 -0.00618 -0.04107 -0.04731 1.92687 A31 1.96712 -0.00390 -0.00362 -0.01527 -0.01900 1.94812 A32 1.97664 -0.00370 -0.00404 -0.01408 -0.01823 1.95840 A33 1.96815 -0.00408 -0.00187 -0.01829 -0.02032 1.94783 A34 1.84641 0.00442 0.00379 0.01882 0.02255 1.86896 A35 1.84487 0.00442 0.00344 0.01815 0.02144 1.86631 A36 1.84969 0.00422 0.00318 0.01630 0.01933 1.86901 D1 -0.04413 -0.00127 0.00455 -0.00990 -0.00519 -0.04932 D2 2.05130 -0.00106 0.00407 -0.00681 -0.00263 2.04868 D3 -2.14462 -0.00105 0.00465 -0.00734 -0.00256 -2.14718 D4 -2.08756 0.00100 -0.00033 0.00124 0.00074 -2.08682 D5 0.00787 0.00120 -0.00082 0.00434 0.00331 0.01118 D6 2.09513 0.00121 -0.00023 0.00381 0.00338 2.09851 D7 2.08644 -0.00059 0.00097 -0.01163 -0.01057 2.07587 D8 -2.10132 -0.00038 0.00049 -0.00853 -0.00801 -2.10932 D9 -0.01406 -0.00037 0.00107 -0.00907 -0.00793 -0.02199 D10 -3.13434 -0.00382 0.00224 -0.02413 -0.02228 3.12657 D11 -1.11136 -0.00287 0.00876 -0.01656 -0.00819 -1.11955 D12 1.00656 -0.00312 0.00626 -0.01118 -0.00528 1.00128 D13 -1.20857 0.00243 0.01651 0.03509 0.05194 -1.15662 D14 0.81441 0.00339 0.02303 0.04266 0.06603 0.88044 D15 2.93233 0.00313 0.02053 0.04804 0.06894 3.00127 D16 0.95658 -0.00039 0.00997 0.01189 0.02189 0.97847 D17 2.97956 0.00057 0.01649 0.01946 0.03597 3.01554 D18 -1.18570 0.00031 0.01399 0.02484 0.03888 -1.14682 D19 1.03833 -0.00068 0.00082 -0.01183 -0.01098 1.02735 D20 -0.99864 -0.00077 -0.00472 -0.01159 -0.01629 -1.01492 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.10463 0.00009 0.00553 -0.00024 0.00530 -1.09932 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.99864 0.00077 0.00472 0.01159 0.01629 1.01492 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.10463 -0.00009 -0.00553 0.00024 -0.00530 1.09932 D27 -1.03833 0.00068 -0.00082 0.01183 0.01098 -1.02735 D28 -2.93233 -0.00313 -0.02053 -0.04804 -0.06894 -3.00127 D29 -1.00656 0.00312 -0.00626 0.01118 0.00528 -1.00128 D30 1.18570 -0.00031 -0.01399 -0.02484 -0.03888 1.14682 D31 -0.81441 -0.00339 -0.02303 -0.04266 -0.06603 -0.88044 D32 1.11136 0.00287 -0.00876 0.01656 0.00819 1.11955 D33 -2.97956 -0.00057 -0.01649 -0.01946 -0.03597 -3.01554 D34 1.20857 -0.00243 -0.01651 -0.03509 -0.05194 1.15662 D35 3.13434 0.00382 -0.00224 0.02413 0.02228 -3.12657 D36 -0.95658 0.00039 -0.00997 -0.01189 -0.02189 -0.97847 D37 2.10132 0.00038 -0.00049 0.00853 0.00801 2.10932 D38 -2.08644 0.00059 -0.00097 0.01163 0.01057 -2.07587 D39 0.01406 0.00037 -0.00107 0.00907 0.00793 0.02199 D40 -0.00787 -0.00120 0.00082 -0.00434 -0.00331 -0.01118 D41 2.08756 -0.00100 0.00033 -0.00124 -0.00074 2.08682 D42 -2.09513 -0.00121 0.00023 -0.00381 -0.00338 -2.09851 D43 -2.05130 0.00106 -0.00407 0.00681 0.00263 -2.04868 D44 0.04413 0.00127 -0.00455 0.00990 0.00519 0.04932 D45 2.14462 0.00105 -0.00465 0.00734 0.00256 2.14718 Item Value Threshold Converged? Maximum Force 0.005762 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.058246 0.001800 NO RMS Displacement 0.024139 0.001200 NO Predicted change in Energy=-2.246166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773569 3.276064 -0.211644 2 1 0 1.086228 2.254792 -0.414951 3 1 0 -0.311865 3.256216 -0.156958 4 6 0 1.220477 4.213475 -1.354494 5 1 0 1.798275 3.691342 -2.111484 6 1 0 0.370123 4.665163 -1.857292 7 1 0 1.838720 5.026987 -0.985821 8 6 0 1.321408 3.676562 1.182535 9 1 0 1.032828 4.702634 1.400767 10 1 0 0.855810 3.044435 1.933071 11 6 0 2.852176 3.549226 1.288358 12 1 0 3.317774 4.181352 0.537821 13 1 0 3.140756 2.523154 1.070125 14 6 0 3.400014 3.949723 2.682536 15 1 0 4.485449 3.969572 2.627850 16 1 0 3.087355 4.970995 2.885843 17 6 0 2.953106 3.012313 3.825387 18 1 0 3.803460 2.560625 4.328184 19 1 0 2.375308 3.534446 4.582376 20 1 0 2.334864 2.198801 3.456713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087238 0.000000 3 H 1.086992 1.738987 0.000000 4 C 1.544206 2.176512 2.167605 0.000000 5 H 2.198152 2.334290 2.908986 1.086051 0.000000 6 H 2.191009 2.898800 2.311141 1.086246 1.747158 7 H 2.190805 2.928685 2.906486 1.086253 1.747199 8 C 1.550567 2.151441 2.153720 2.595184 3.328390 9 H 2.168453 3.048215 2.515320 2.804631 3.734238 10 H 2.158754 2.487938 2.403443 3.508236 4.202993 11 C 2.577834 2.774057 3.490838 3.176214 3.562278 12 H 2.802538 3.098258 3.809576 2.824985 3.093187 13 H 2.795242 2.549226 3.736804 3.524689 3.645484 14 C 3.965893 4.221472 4.724588 4.595385 5.061123 15 H 4.724588 4.873788 5.592696 5.155443 5.455236 16 H 4.221472 4.719906 4.873788 4.694628 5.317192 17 C 4.595385 4.694628 5.155443 5.592491 6.086144 18 H 5.504737 5.474871 6.126683 6.457286 6.838758 19 H 5.061123 5.317192 5.455236 6.086144 6.720517 20 H 4.129767 4.068416 4.602382 5.333712 5.789682 6 7 8 9 10 6 H 0.000000 7 H 1.745610 0.000000 8 C 3.335089 2.606343 0.000000 9 H 3.324986 2.539777 1.087993 0.000000 10 H 4.150843 3.662861 1.086126 1.750516 0.000000 11 C 4.159448 2.895299 1.539696 2.157084 2.157764 12 H 3.828744 2.285647 2.157764 2.497476 3.049683 13 H 4.564469 3.491617 2.157084 3.050052 2.497476 14 C 5.504737 4.129767 2.577834 2.795242 2.802538 15 H 6.126683 4.602382 3.490838 3.736804 3.809576 16 H 5.474871 4.068416 2.774057 2.549226 3.098258 17 C 6.457286 5.333712 3.176214 3.524689 2.824985 18 H 7.380853 6.179141 4.159448 4.564469 3.828744 19 H 6.838758 5.789682 3.562278 3.645484 3.093187 20 H 6.179141 5.289697 2.895299 3.491617 2.285647 11 12 13 14 15 11 C 0.000000 12 H 1.086126 0.000000 13 H 1.087993 1.750516 0.000000 14 C 1.550567 2.158754 2.168453 0.000000 15 H 2.153720 2.403443 2.515320 1.086992 0.000000 16 H 2.151441 2.487938 3.048215 1.087238 1.738987 17 C 2.595184 3.508236 2.804631 1.544206 2.167605 18 H 3.335089 4.150843 3.324986 2.191009 2.311141 19 H 3.328390 4.202993 3.734238 2.198152 2.908986 20 H 2.606343 3.662861 2.539777 2.190805 2.906486 16 17 18 19 20 16 H 0.000000 17 C 2.176512 0.000000 18 H 2.898800 1.086246 0.000000 19 H 2.334290 1.086051 1.747158 0.000000 20 H 2.928685 1.086253 1.745610 1.747199 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313223 -0.336829 -1.447090 2 1 0 -1.000564 -1.358102 -1.650397 3 1 0 -2.398657 -0.356678 -1.392404 4 6 0 -0.866314 0.600581 -2.589940 5 1 0 -0.288516 0.078448 -3.346930 6 1 0 -1.716669 1.052269 -3.092738 7 1 0 -0.248072 1.414093 -2.221267 8 6 0 -0.765384 0.063668 -0.052911 9 1 0 -1.053964 1.089740 0.165321 10 1 0 -1.230982 -0.568458 0.697625 11 6 0 0.765384 -0.063668 0.052911 12 1 0 1.230982 0.568458 -0.697625 13 1 0 1.053964 -1.089740 -0.165321 14 6 0 1.313223 0.336829 1.447090 15 1 0 2.398657 0.356678 1.392404 16 1 0 1.000564 1.358102 1.650397 17 6 0 0.866314 -0.600581 2.589940 18 1 0 1.716669 -1.052269 3.092738 19 1 0 0.288516 -0.078448 3.346930 20 1 0 0.248072 -1.414093 2.221267 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8163457 1.4266449 1.3220163 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.0593625404 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.058546765 A.U. after 9 cycles Convg = 0.2226D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002091016 -0.005523726 0.006793832 2 1 0.000089194 0.001603158 -0.000750391 3 1 0.001616725 0.000648866 -0.000326884 4 6 0.002778720 0.006323737 -0.006260739 5 1 -0.000643174 -0.000425920 0.001964947 6 1 0.000338453 -0.001455163 0.001367169 7 1 -0.001226571 -0.001170941 0.000243946 8 6 -0.001313759 0.001577498 -0.001170511 9 1 -0.000050567 -0.000713111 -0.000408054 10 1 0.000049408 0.000804980 -0.000786766 11 6 0.001313759 -0.001577498 0.001170511 12 1 -0.000049408 -0.000804980 0.000786766 13 1 0.000050567 0.000713111 0.000408054 14 6 0.002091016 0.005523726 -0.006793832 15 1 -0.001616725 -0.000648866 0.000326884 16 1 -0.000089194 -0.001603158 0.000750391 17 6 -0.002778720 -0.006323737 0.006260739 18 1 -0.000338453 0.001455163 -0.001367169 19 1 0.000643174 0.000425920 -0.001964947 20 1 0.001226571 0.001170941 -0.000243946 ------------------------------------------------------------------- Cartesian Forces: Max 0.006793832 RMS 0.002538074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004334013 RMS 0.001059372 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.59D-03 DEPred=-2.25D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.4270D+00 7.0376D-01 Trust test= 1.15D+00 RLast= 2.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.02644 0.02681 Eigenvalues --- 0.03420 0.03459 0.04265 0.04287 0.04708 Eigenvalues --- 0.04753 0.05448 0.05526 0.06916 0.06930 Eigenvalues --- 0.06981 0.06981 0.08280 0.08313 0.09179 Eigenvalues --- 0.09534 0.12203 0.12207 0.12651 0.12707 Eigenvalues --- 0.14959 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16322 0.21931 0.21940 0.21944 0.24647 Eigenvalues --- 0.28519 0.28581 0.29602 0.37039 0.37081 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37277 0.37530 0.42837 0.53930 RFO step: Lambda=-9.40822106D-04 EMin= 2.36824024D-03 Quartic linear search produced a step of 0.20067. Iteration 1 RMS(Cart)= 0.04594349 RMS(Int)= 0.00101994 Iteration 2 RMS(Cart)= 0.00141728 RMS(Int)= 0.00011253 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00011253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011253 ClnCor: largest displacement from symmetrization is 2.81D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05458 -0.00134 -0.00028 -0.00399 -0.00427 2.05031 R2 2.05412 -0.00164 -0.00024 -0.00504 -0.00528 2.04884 R3 2.91813 0.00433 0.00551 0.01185 0.01736 2.93548 R4 2.93015 -0.00303 0.00051 -0.01416 -0.01365 2.91650 R5 2.05234 -0.00151 -0.00067 -0.00448 -0.00515 2.04719 R6 2.05271 -0.00150 -0.00061 -0.00449 -0.00510 2.04761 R7 2.05272 -0.00149 -0.00157 -0.00381 -0.00538 2.04734 R8 2.05601 -0.00074 -0.00064 -0.00180 -0.00245 2.05356 R9 2.05248 -0.00103 -0.00023 -0.00274 -0.00297 2.04951 R10 2.90960 0.00054 -0.00094 0.00160 0.00066 2.91026 R11 2.05248 -0.00103 -0.00023 -0.00274 -0.00297 2.04951 R12 2.05601 -0.00074 -0.00064 -0.00180 -0.00245 2.05356 R13 2.93015 -0.00303 0.00051 -0.01416 -0.01365 2.91650 R14 2.05412 -0.00164 -0.00024 -0.00504 -0.00528 2.04884 R15 2.05458 -0.00134 -0.00028 -0.00399 -0.00427 2.05031 R16 2.91813 0.00433 0.00551 0.01185 0.01736 2.93548 R17 2.05271 -0.00150 -0.00061 -0.00449 -0.00510 2.04761 R18 2.05234 -0.00151 -0.00067 -0.00448 -0.00515 2.04719 R19 2.05272 -0.00149 -0.00157 -0.00381 -0.00538 2.04734 A1 1.85398 0.00016 0.00812 0.00380 0.01135 1.86533 A2 1.92687 -0.00014 -0.00949 -0.00136 -0.01083 1.91605 A3 1.88510 0.00073 0.00513 0.00673 0.01163 1.89673 A4 1.91486 -0.00023 -0.00832 -0.00385 -0.01214 1.90271 A5 1.88840 0.00064 0.00691 0.00379 0.01050 1.89890 A6 1.98930 -0.00104 -0.00070 -0.00808 -0.00873 1.98058 A7 1.95840 -0.00154 -0.00366 -0.01107 -0.01485 1.94356 A8 1.94812 -0.00140 -0.00381 -0.01010 -0.01402 1.93410 A9 1.94783 -0.00039 -0.00408 -0.00226 -0.00642 1.94141 A10 1.86896 0.00149 0.00453 0.00962 0.01401 1.88297 A11 1.86901 0.00112 0.00388 0.00848 0.01228 1.88129 A12 1.86631 0.00100 0.00430 0.00728 0.01151 1.87782 A13 1.90734 -0.00002 -0.00140 0.00030 -0.00109 1.90625 A14 1.89604 0.00018 0.00227 -0.00324 -0.00098 1.89506 A15 1.97328 -0.00091 -0.00040 -0.00521 -0.00562 1.96766 A16 1.87189 -0.00020 0.00195 -0.00192 0.00002 1.87191 A17 1.90489 0.00075 -0.00165 0.00960 0.00794 1.91283 A18 1.90770 0.00023 -0.00059 0.00053 -0.00008 1.90762 A19 1.90770 0.00023 -0.00059 0.00053 -0.00008 1.90762 A20 1.90489 0.00075 -0.00165 0.00960 0.00794 1.91283 A21 1.97328 -0.00091 -0.00040 -0.00521 -0.00562 1.96766 A22 1.87189 -0.00020 0.00195 -0.00192 0.00002 1.87191 A23 1.89604 0.00018 0.00227 -0.00324 -0.00098 1.89506 A24 1.90734 -0.00002 -0.00140 0.00030 -0.00109 1.90625 A25 1.88840 0.00064 0.00691 0.00379 0.01050 1.89890 A26 1.88510 0.00073 0.00513 0.00673 0.01163 1.89673 A27 1.98930 -0.00104 -0.00070 -0.00808 -0.00873 1.98058 A28 1.85398 0.00016 0.00812 0.00380 0.01135 1.86533 A29 1.91486 -0.00023 -0.00832 -0.00385 -0.01214 1.90271 A30 1.92687 -0.00014 -0.00949 -0.00136 -0.01083 1.91605 A31 1.94812 -0.00140 -0.00381 -0.01010 -0.01402 1.93410 A32 1.95840 -0.00154 -0.00366 -0.01107 -0.01485 1.94356 A33 1.94783 -0.00039 -0.00408 -0.00226 -0.00642 1.94141 A34 1.86896 0.00149 0.00453 0.00962 0.01401 1.88297 A35 1.86631 0.00100 0.00430 0.00728 0.01151 1.87782 A36 1.86901 0.00112 0.00388 0.00848 0.01228 1.88129 D1 -0.04932 -0.00017 -0.00104 -0.00804 -0.00908 -0.05841 D2 2.04868 -0.00031 -0.00053 -0.01049 -0.01099 2.03769 D3 -2.14718 -0.00026 -0.00051 -0.00963 -0.01014 -2.15732 D4 -2.08682 -0.00014 0.00015 -0.00957 -0.00946 -2.09628 D5 0.01118 -0.00028 0.00066 -0.01202 -0.01136 -0.00018 D6 2.09851 -0.00023 0.00068 -0.01117 -0.01051 2.08800 D7 2.07587 -0.00007 -0.00212 -0.00603 -0.00816 2.06771 D8 -2.10932 -0.00022 -0.00161 -0.00848 -0.01006 -2.11939 D9 -0.02199 -0.00016 -0.00159 -0.00763 -0.00921 -0.03121 D10 3.12657 -0.00052 -0.00447 -0.08982 -0.09445 3.03212 D11 -1.11955 -0.00067 -0.00164 -0.09377 -0.09558 -1.21513 D12 1.00128 -0.00085 -0.00106 -0.09880 -0.10003 0.90125 D13 -1.15662 0.00036 0.01042 -0.08002 -0.06944 -1.22606 D14 0.88044 0.00021 0.01325 -0.08397 -0.07056 0.80988 D15 3.00127 0.00003 0.01383 -0.08900 -0.07501 2.92626 D16 0.97847 -0.00016 0.00439 -0.08759 -0.08319 0.89528 D17 3.01554 -0.00031 0.00722 -0.09154 -0.08432 2.93122 D18 -1.14682 -0.00049 0.00780 -0.09658 -0.08877 -1.23559 D19 1.02735 0.00022 -0.00220 0.00723 0.00502 1.03237 D20 -1.01492 -0.00010 -0.00327 0.00376 0.00049 -1.01444 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.09932 0.00032 0.00106 0.00347 0.00454 -1.09479 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.01492 0.00010 0.00327 -0.00376 -0.00049 1.01444 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.09932 -0.00032 -0.00106 -0.00347 -0.00454 1.09479 D27 -1.02735 -0.00022 0.00220 -0.00723 -0.00502 -1.03237 D28 -3.00127 -0.00003 -0.01383 0.08900 0.07501 -2.92626 D29 -1.00128 0.00085 0.00106 0.09880 0.10003 -0.90125 D30 1.14682 0.00049 -0.00780 0.09658 0.08877 1.23559 D31 -0.88044 -0.00021 -0.01325 0.08397 0.07056 -0.80988 D32 1.11955 0.00067 0.00164 0.09377 0.09558 1.21513 D33 -3.01554 0.00031 -0.00722 0.09154 0.08432 -2.93122 D34 1.15662 -0.00036 -0.01042 0.08002 0.06944 1.22606 D35 -3.12657 0.00052 0.00447 0.08982 0.09445 -3.03212 D36 -0.97847 0.00016 -0.00439 0.08759 0.08319 -0.89528 D37 2.10932 0.00022 0.00161 0.00848 0.01006 2.11939 D38 -2.07587 0.00007 0.00212 0.00603 0.00816 -2.06771 D39 0.02199 0.00016 0.00159 0.00763 0.00921 0.03121 D40 -0.01118 0.00028 -0.00066 0.01202 0.01136 0.00018 D41 2.08682 0.00014 -0.00015 0.00957 0.00946 2.09628 D42 -2.09851 0.00023 -0.00068 0.01117 0.01051 -2.08800 D43 -2.04868 0.00031 0.00053 0.01049 0.01099 -2.03769 D44 0.04932 0.00017 0.00104 0.00804 0.00908 0.05841 D45 2.14718 0.00026 0.00051 0.00963 0.01014 2.15732 Item Value Threshold Converged? Maximum Force 0.004334 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.159175 0.001800 NO RMS Displacement 0.045963 0.001200 NO Predicted change in Energy=-6.208146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787067 3.278768 -0.211147 2 1 0 1.136289 2.273321 -0.421625 3 1 0 -0.295179 3.232856 -0.165037 4 6 0 1.204585 4.232439 -1.364063 5 1 0 1.803014 3.716829 -2.105431 6 1 0 0.332544 4.637641 -1.863495 7 1 0 1.786051 5.067277 -0.991624 8 6 0 1.325811 3.710173 1.169273 9 1 0 1.075469 4.753632 1.340836 10 1 0 0.822295 3.128667 1.933851 11 6 0 2.847773 3.515615 1.301619 12 1 0 3.351288 4.097121 0.537041 13 1 0 3.098115 2.472156 1.130056 14 6 0 3.386517 3.947020 2.682039 15 1 0 4.468763 3.992932 2.635929 16 1 0 3.037294 4.952467 2.892517 17 6 0 2.968998 2.993349 3.834955 18 1 0 3.841039 2.588147 4.334388 19 1 0 2.370569 3.508959 4.576323 20 1 0 2.387533 2.158510 3.462516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084979 0.000000 3 H 1.084200 1.742311 0.000000 4 C 1.553392 2.175086 2.164745 0.000000 5 H 2.193709 2.315911 2.898581 1.083327 0.000000 6 H 2.187095 2.883576 2.291772 1.083549 1.751774 7 H 2.192232 2.924600 2.894800 1.083406 1.750589 8 C 1.543346 2.152073 2.153097 2.589449 3.309298 9 H 2.160336 3.043338 2.541474 2.757678 3.671653 10 H 2.150532 2.525565 2.380113 3.498670 4.198041 11 C 2.567307 2.728010 3.479825 3.212438 3.569313 12 H 2.793693 3.025146 3.812689 2.870686 3.086167 13 H 2.791127 2.509185 3.710846 3.592308 3.700658 14 C 3.946419 4.183004 4.708584 4.605782 5.047805 15 H 4.708584 4.838500 5.578376 5.168380 5.446370 16 H 4.183004 4.666388 4.838500 4.689960 5.294311 17 C 4.605782 4.689960 5.168380 5.628346 6.096812 18 H 5.519564 5.480369 6.145631 6.490526 6.848265 19 H 5.047805 5.294311 5.446370 6.096812 6.709036 20 H 4.160801 4.082321 4.637920 5.384831 5.811373 6 7 8 9 10 6 H 0.000000 7 H 1.748551 0.000000 8 C 3.323321 2.592881 0.000000 9 H 3.291372 2.458388 1.086697 0.000000 10 H 4.115422 3.639429 1.084554 1.748220 0.000000 11 C 4.195625 2.965447 1.540044 2.162240 2.156851 12 H 3.894554 2.393322 2.156851 2.501289 3.047095 13 H 4.615090 3.599679 2.162240 3.056248 2.501289 14 C 5.519564 4.160801 2.567307 2.791127 2.793693 15 H 6.145631 4.637920 3.479825 3.710846 3.812689 16 H 5.480369 4.082321 2.728010 2.509185 3.025146 17 C 6.490526 5.384831 3.212438 3.592308 2.870686 18 H 7.411054 6.223783 4.195625 4.615090 3.894554 19 H 6.848265 5.811373 3.569313 3.700658 3.086167 20 H 6.223783 5.353697 2.965447 3.599679 2.393322 11 12 13 14 15 11 C 0.000000 12 H 1.084554 0.000000 13 H 1.086697 1.748220 0.000000 14 C 1.543346 2.150532 2.160336 0.000000 15 H 2.153097 2.380113 2.541474 1.084200 0.000000 16 H 2.152073 2.525565 3.043338 1.084979 1.742311 17 C 2.589449 3.498670 2.757678 1.553392 2.164745 18 H 3.323321 4.115422 3.291372 2.187095 2.291772 19 H 3.309298 4.198041 3.671653 2.193709 2.898581 20 H 2.592881 3.639429 2.458388 2.192232 2.894800 16 17 18 19 20 16 H 0.000000 17 C 2.175086 0.000000 18 H 2.883576 1.083549 0.000000 19 H 2.315911 1.083327 1.751774 0.000000 20 H 2.924600 1.083406 1.748551 1.750589 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299725 -0.334126 -1.446593 2 1 0 -0.950503 -1.339573 -1.657071 3 1 0 -2.381971 -0.380038 -1.400483 4 6 0 -0.882207 0.619545 -2.599509 5 1 0 -0.283777 0.103935 -3.340877 6 1 0 -1.754248 1.024747 -3.098941 7 1 0 -0.300741 1.454384 -2.227070 8 6 0 -0.760981 0.097279 -0.066173 9 1 0 -1.011323 1.140738 0.105390 10 1 0 -1.264497 -0.484227 0.698405 11 6 0 0.760981 -0.097279 0.066173 12 1 0 1.264497 0.484227 -0.698405 13 1 0 1.011323 -1.140738 -0.105390 14 6 0 1.299725 0.334126 1.446593 15 1 0 2.381971 0.380038 1.400483 16 1 0 0.950503 1.339573 1.657071 17 6 0 0.882207 -0.619545 2.599509 18 1 0 1.754248 -1.024747 3.098941 19 1 0 0.283777 -0.103935 3.340877 20 1 0 0.300741 -1.454384 2.227070 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9470464 1.4138835 1.3186779 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.0647117895 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.058925860 A.U. after 9 cycles Convg = 0.4099D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000693300 -0.000373355 0.000179338 2 1 -0.000635909 -0.000187502 0.000306537 3 1 -0.000070605 -0.000386761 0.000565407 4 6 0.000639088 0.000273558 -0.000795313 5 1 0.000256485 0.000574898 -0.000320757 6 1 0.000329279 0.000028484 -0.000625016 7 1 0.000120359 0.000412648 0.000021924 8 6 -0.000677468 -0.001712478 -0.000292406 9 1 0.000501626 -0.000141479 0.000215895 10 1 0.000162319 -0.000016369 0.001151038 11 6 0.000677468 0.001712478 0.000292406 12 1 -0.000162319 0.000016369 -0.001151038 13 1 -0.000501626 0.000141479 -0.000215895 14 6 0.000693300 0.000373355 -0.000179338 15 1 0.000070605 0.000386761 -0.000565407 16 1 0.000635909 0.000187502 -0.000306537 17 6 -0.000639088 -0.000273558 0.000795313 18 1 -0.000329279 -0.000028484 0.000625016 19 1 -0.000256485 -0.000574898 0.000320757 20 1 -0.000120359 -0.000412648 -0.000021924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712478 RMS 0.000550965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002429228 RMS 0.000530595 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -3.79D-04 DEPred=-6.21D-04 R= 6.11D-01 SS= 1.41D+00 RLast= 3.71D-01 DXNew= 1.4270D+00 1.1121D+00 Trust test= 6.11D-01 RLast= 3.71D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00376 0.02433 0.02681 Eigenvalues --- 0.03448 0.03542 0.04317 0.04318 0.04723 Eigenvalues --- 0.04760 0.05314 0.05501 0.07027 0.07043 Eigenvalues --- 0.07080 0.07082 0.08261 0.08308 0.08950 Eigenvalues --- 0.09116 0.12130 0.12165 0.12586 0.12677 Eigenvalues --- 0.14500 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16320 0.21925 0.21937 0.21947 0.24545 Eigenvalues --- 0.28261 0.28519 0.29389 0.36555 0.37154 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37496 0.37740 0.42862 0.53930 RFO step: Lambda=-1.96376682D-04 EMin= 2.36824024D-03 Quartic linear search produced a step of -0.23782. Iteration 1 RMS(Cart)= 0.02357625 RMS(Int)= 0.00020169 Iteration 2 RMS(Cart)= 0.00029547 RMS(Int)= 0.00001309 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001309 ClnCor: largest displacement from symmetrization is 1.82D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05031 -0.00009 0.00102 -0.00192 -0.00091 2.04941 R2 2.04884 0.00011 0.00125 -0.00195 -0.00069 2.04815 R3 2.93548 0.00243 -0.00413 0.01531 0.01118 2.94667 R4 2.91650 0.00052 0.00325 -0.00407 -0.00082 2.91568 R5 2.04719 0.00009 0.00122 -0.00199 -0.00077 2.04642 R6 2.04761 0.00003 0.00121 -0.00207 -0.00086 2.04675 R7 2.04734 0.00039 0.00128 -0.00173 -0.00045 2.04689 R8 2.05356 -0.00022 0.00058 -0.00142 -0.00083 2.05273 R9 2.04951 0.00074 0.00071 0.00030 0.00100 2.05051 R10 2.91026 -0.00016 -0.00016 0.00027 0.00011 2.91037 R11 2.04951 0.00074 0.00071 0.00030 0.00100 2.05051 R12 2.05356 -0.00022 0.00058 -0.00142 -0.00083 2.05273 R13 2.91650 0.00052 0.00325 -0.00407 -0.00082 2.91568 R14 2.04884 0.00011 0.00125 -0.00195 -0.00069 2.04815 R15 2.05031 -0.00009 0.00102 -0.00192 -0.00091 2.04941 R16 2.93548 0.00243 -0.00413 0.01531 0.01118 2.94667 R17 2.04761 0.00003 0.00121 -0.00207 -0.00086 2.04675 R18 2.04719 0.00009 0.00122 -0.00199 -0.00077 2.04642 R19 2.04734 0.00039 0.00128 -0.00173 -0.00045 2.04689 A1 1.86533 -0.00039 -0.00270 0.00297 0.00032 1.86565 A2 1.91605 0.00033 0.00257 -0.00512 -0.00256 1.91349 A3 1.89673 0.00011 -0.00277 0.00297 0.00022 1.89695 A4 1.90271 0.00087 0.00289 0.00048 0.00336 1.90608 A5 1.89890 0.00000 -0.00250 0.00464 0.00217 1.90107 A6 1.98058 -0.00090 0.00208 -0.00537 -0.00330 1.97728 A7 1.94356 0.00077 0.00353 -0.00278 0.00077 1.94432 A8 1.93410 0.00069 0.00333 -0.00274 0.00061 1.93471 A9 1.94141 -0.00010 0.00153 -0.00309 -0.00155 1.93986 A10 1.88297 -0.00072 -0.00333 0.00287 -0.00044 1.88253 A11 1.88129 -0.00043 -0.00292 0.00276 -0.00015 1.88115 A12 1.87782 -0.00029 -0.00274 0.00350 0.00077 1.87859 A13 1.90625 0.00033 0.00026 -0.00141 -0.00118 1.90507 A14 1.89506 0.00076 0.00023 0.00870 0.00893 1.90399 A15 1.96766 -0.00043 0.00134 -0.00332 -0.00200 1.96566 A16 1.87191 -0.00014 0.00000 -0.00044 -0.00044 1.87147 A17 1.91283 -0.00044 -0.00189 -0.00438 -0.00628 1.90655 A18 1.90762 -0.00005 0.00002 0.00110 0.00112 1.90874 A19 1.90762 -0.00005 0.00002 0.00110 0.00112 1.90874 A20 1.91283 -0.00044 -0.00189 -0.00438 -0.00628 1.90655 A21 1.96766 -0.00043 0.00134 -0.00332 -0.00200 1.96566 A22 1.87191 -0.00014 0.00000 -0.00044 -0.00044 1.87147 A23 1.89506 0.00076 0.00023 0.00870 0.00893 1.90399 A24 1.90625 0.00033 0.00026 -0.00141 -0.00118 1.90507 A25 1.89890 0.00000 -0.00250 0.00464 0.00217 1.90107 A26 1.89673 0.00011 -0.00277 0.00297 0.00022 1.89695 A27 1.98058 -0.00090 0.00208 -0.00537 -0.00330 1.97728 A28 1.86533 -0.00039 -0.00270 0.00297 0.00032 1.86565 A29 1.90271 0.00087 0.00289 0.00048 0.00336 1.90608 A30 1.91605 0.00033 0.00257 -0.00512 -0.00256 1.91349 A31 1.93410 0.00069 0.00333 -0.00274 0.00061 1.93471 A32 1.94356 0.00077 0.00353 -0.00278 0.00077 1.94432 A33 1.94141 -0.00010 0.00153 -0.00309 -0.00155 1.93986 A34 1.88297 -0.00072 -0.00333 0.00287 -0.00044 1.88253 A35 1.87782 -0.00029 -0.00274 0.00350 0.00077 1.87859 A36 1.88129 -0.00043 -0.00292 0.00276 -0.00015 1.88115 D1 -0.05841 -0.00004 0.00216 -0.00739 -0.00523 -0.06363 D2 2.03769 0.00003 0.00261 -0.00747 -0.00486 2.03283 D3 -2.15732 0.00005 0.00241 -0.00692 -0.00450 -2.16182 D4 -2.09628 -0.00027 0.00225 -0.00834 -0.00609 -2.10237 D5 -0.00018 -0.00020 0.00270 -0.00842 -0.00572 -0.00591 D6 2.08800 -0.00018 0.00250 -0.00787 -0.00537 2.08263 D7 2.06771 -0.00029 0.00194 -0.01103 -0.00908 2.05863 D8 -2.11939 -0.00022 0.00239 -0.01110 -0.00871 -2.12810 D9 -0.03121 -0.00020 0.00219 -0.01055 -0.00836 -0.03956 D10 3.03212 -0.00007 0.02246 0.00992 0.03240 3.06452 D11 -1.21513 0.00036 0.02273 0.01347 0.03622 -1.17890 D12 0.90125 0.00055 0.02379 0.01875 0.04256 0.94381 D13 -1.22606 -0.00048 0.01651 0.01757 0.03407 -1.19199 D14 0.80988 -0.00004 0.01678 0.02113 0.03790 0.84777 D15 2.92626 0.00014 0.01784 0.02641 0.04424 2.97049 D16 0.89528 0.00004 0.01978 0.01795 0.03773 0.93301 D17 2.93122 0.00047 0.02005 0.02150 0.04155 2.97277 D18 -1.23559 0.00065 0.02111 0.02678 0.04789 -1.18770 D19 1.03237 -0.00064 -0.00119 -0.00961 -0.01080 1.02157 D20 -1.01444 -0.00019 -0.00012 -0.00720 -0.00730 -1.02173 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.09479 -0.00045 -0.00108 -0.00242 -0.00350 -1.09829 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.01444 0.00019 0.00012 0.00720 0.00730 1.02173 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.09479 0.00045 0.00108 0.00242 0.00350 1.09829 D27 -1.03237 0.00064 0.00119 0.00961 0.01080 -1.02157 D28 -2.92626 -0.00014 -0.01784 -0.02641 -0.04424 -2.97049 D29 -0.90125 -0.00055 -0.02379 -0.01875 -0.04256 -0.94381 D30 1.23559 -0.00065 -0.02111 -0.02678 -0.04789 1.18770 D31 -0.80988 0.00004 -0.01678 -0.02113 -0.03790 -0.84777 D32 1.21513 -0.00036 -0.02273 -0.01347 -0.03622 1.17890 D33 -2.93122 -0.00047 -0.02005 -0.02150 -0.04155 -2.97277 D34 1.22606 0.00048 -0.01651 -0.01757 -0.03407 1.19199 D35 -3.03212 0.00007 -0.02246 -0.00992 -0.03240 -3.06452 D36 -0.89528 -0.00004 -0.01978 -0.01795 -0.03773 -0.93301 D37 2.11939 0.00022 -0.00239 0.01110 0.00871 2.12810 D38 -2.06771 0.00029 -0.00194 0.01103 0.00908 -2.05863 D39 0.03121 0.00020 -0.00219 0.01055 0.00836 0.03956 D40 0.00018 0.00020 -0.00270 0.00842 0.00572 0.00591 D41 2.09628 0.00027 -0.00225 0.00834 0.00609 2.10237 D42 -2.08800 0.00018 -0.00250 0.00787 0.00537 -2.08263 D43 -2.03769 -0.00003 -0.00261 0.00747 0.00486 -2.03283 D44 0.05841 0.00004 -0.00216 0.00739 0.00523 0.06363 D45 2.15732 -0.00005 -0.00241 0.00692 0.00450 2.16182 Item Value Threshold Converged? Maximum Force 0.002429 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.063909 0.001800 NO RMS Displacement 0.023591 0.001200 NO Predicted change in Energy=-1.397607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778092 3.273288 -0.199691 2 1 0 1.113213 2.264220 -0.413268 3 1 0 -0.304447 3.243066 -0.156180 4 6 0 1.218835 4.226729 -1.352140 5 1 0 1.817130 3.705589 -2.089142 6 1 0 0.356916 4.643601 -1.858504 7 1 0 1.807559 5.052780 -0.972274 8 6 0 1.322844 3.693179 1.181434 9 1 0 1.057758 4.729765 1.368974 10 1 0 0.843063 3.094848 1.949040 11 6 0 2.850740 3.532608 1.289458 12 1 0 3.330521 4.130940 0.521852 13 1 0 3.115825 2.496023 1.101918 14 6 0 3.395491 3.952500 2.670583 15 1 0 4.478030 3.982722 2.627072 16 1 0 3.060371 4.961568 2.884160 17 6 0 2.954749 2.999059 3.823033 18 1 0 3.816667 2.582187 4.329396 19 1 0 2.356453 3.520199 4.560034 20 1 0 2.366025 2.173008 3.443166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084500 0.000000 3 H 1.083835 1.741836 0.000000 4 C 1.559308 2.178091 2.172165 0.000000 5 H 2.199207 2.319828 2.907123 1.082920 0.000000 6 H 2.192443 2.884813 2.301479 1.083093 1.750796 7 H 2.196196 2.927571 2.898559 1.083169 1.749975 8 C 1.542909 2.151498 2.154040 2.591234 3.307740 9 H 2.158761 3.042758 2.528235 2.771905 3.685669 10 H 2.157106 2.518616 2.402228 3.510007 4.198658 11 C 2.565284 2.743554 3.482658 3.181660 3.537402 12 H 2.787666 3.045578 3.802767 2.824932 3.047715 13 H 2.786274 2.521899 3.720100 3.551945 3.651373 14 C 3.943422 4.191565 4.709929 4.582067 5.020675 15 H 4.709929 4.849630 5.582622 5.149371 5.422165 16 H 4.191565 4.684031 4.849630 4.677337 5.277961 17 C 4.582067 4.677337 5.149371 5.594907 6.061945 18 H 5.497562 5.468329 6.127049 6.460116 6.815997 19 H 5.020675 5.277961 5.422165 6.061945 6.673589 20 H 4.123415 4.055852 4.607790 5.341233 5.766847 6 7 8 9 10 6 H 0.000000 7 H 1.748484 0.000000 8 C 3.328293 2.592666 0.000000 9 H 3.303819 2.479512 1.086256 0.000000 10 H 4.139126 3.646618 1.085085 1.748006 0.000000 11 C 4.166908 2.917975 1.540104 2.157380 2.158113 12 H 3.843337 2.324137 2.158113 2.498331 3.049230 13 H 4.581241 3.542716 2.157380 3.049027 2.498331 14 C 5.497562 4.123415 2.565284 2.786274 2.787666 15 H 6.127049 4.607790 3.482658 3.720100 3.802767 16 H 5.468329 4.055852 2.743554 2.521899 3.045578 17 C 6.460116 5.341233 3.181660 3.551945 2.824932 18 H 7.383048 6.184500 4.166908 4.581241 3.843337 19 H 6.815997 5.766847 3.537402 3.651373 3.047715 20 H 6.184500 5.301045 2.917975 3.542716 2.324137 11 12 13 14 15 11 C 0.000000 12 H 1.085085 0.000000 13 H 1.086256 1.748006 0.000000 14 C 1.542909 2.157106 2.158761 0.000000 15 H 2.154040 2.402228 2.528235 1.083835 0.000000 16 H 2.151498 2.518616 3.042758 1.084500 1.741836 17 C 2.591234 3.510007 2.771905 1.559308 2.172165 18 H 3.328293 4.139126 3.303819 2.192443 2.301479 19 H 3.307740 4.198658 3.685669 2.199207 2.907123 20 H 2.592666 3.646618 2.479512 2.196196 2.898559 16 17 18 19 20 16 H 0.000000 17 C 2.178091 0.000000 18 H 2.884813 1.083093 0.000000 19 H 2.319828 1.082920 1.750796 0.000000 20 H 2.927571 1.083169 1.748484 1.749975 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308700 -0.339606 -1.435137 2 1 0 -0.973579 -1.348674 -1.648714 3 1 0 -2.391239 -0.369828 -1.391626 4 6 0 -0.867957 0.613835 -2.587586 5 1 0 -0.269662 0.092695 -3.324588 6 1 0 -1.729876 1.030707 -3.093950 7 1 0 -0.279233 1.439886 -2.207720 8 6 0 -0.763948 0.080286 -0.054012 9 1 0 -1.029033 1.116871 0.133528 10 1 0 -1.243729 -0.518046 0.713594 11 6 0 0.763948 -0.080286 0.054012 12 1 0 1.243729 0.518046 -0.713594 13 1 0 1.029033 -1.116871 -0.133528 14 6 0 1.308700 0.339606 1.435137 15 1 0 2.391239 0.369828 1.391626 16 1 0 0.973579 1.348674 1.648714 17 6 0 0.867957 -0.613835 2.587586 18 1 0 1.729876 -1.030707 3.093950 19 1 0 0.269662 -0.092695 3.324588 20 1 0 0.279233 -1.439886 2.207720 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8084670 1.4308195 1.3281080 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.3018071337 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.059032976 A.U. after 8 cycles Convg = 0.9564D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000570978 0.000744411 -0.001346577 2 1 -0.000452539 -0.000485598 0.000171617 3 1 -0.000261446 -0.000075781 0.000357333 4 6 -0.000620765 -0.000900613 0.001258275 5 1 0.000409274 0.000136214 -0.000228841 6 1 -0.000074480 0.000011868 -0.000573189 7 1 -0.000127935 0.000526891 -0.000006527 8 6 0.000076402 0.000215690 -0.000539666 9 1 -0.000118601 0.000299541 0.000245443 10 1 -0.000006797 -0.000001734 -0.000129303 11 6 -0.000076402 -0.000215690 0.000539666 12 1 0.000006797 0.000001734 0.000129303 13 1 0.000118601 -0.000299541 -0.000245443 14 6 -0.000570978 -0.000744411 0.001346577 15 1 0.000261446 0.000075781 -0.000357333 16 1 0.000452539 0.000485598 -0.000171617 17 6 0.000620765 0.000900613 -0.001258275 18 1 0.000074480 -0.000011868 0.000573189 19 1 -0.000409274 -0.000136214 0.000228841 20 1 0.000127935 -0.000526891 0.000006527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346577 RMS 0.000501201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000705710 RMS 0.000263487 Search for a local minimum. Step number 6 out of a maximum of 110 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 3 4 5 6 DE= -1.07D-04 DEPred=-1.40D-04 R= 7.66D-01 SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.8704D+00 5.2039D-01 Trust test= 7.66D-01 RLast= 1.73D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00444 0.01922 0.02681 Eigenvalues --- 0.03458 0.03860 0.04333 0.04584 0.04754 Eigenvalues --- 0.04761 0.05501 0.05690 0.07028 0.07047 Eigenvalues --- 0.07080 0.07081 0.08243 0.08453 0.09090 Eigenvalues --- 0.09700 0.12147 0.12152 0.12565 0.12741 Eigenvalues --- 0.15483 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16185 0.21933 0.21943 0.22035 0.24698 Eigenvalues --- 0.28519 0.29064 0.29915 0.37087 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37397 Eigenvalues --- 0.37517 0.37777 0.41756 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.80624443D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80533 0.19467 Iteration 1 RMS(Cart)= 0.00682471 RMS(Int)= 0.00002025 Iteration 2 RMS(Cart)= 0.00002465 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 ClnCor: largest displacement from symmetrization is 3.67D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04941 0.00028 0.00018 0.00035 0.00053 2.04993 R2 2.04815 0.00028 0.00013 0.00049 0.00062 2.04877 R3 2.94667 -0.00059 -0.00218 0.00036 -0.00182 2.94485 R4 2.91568 0.00054 0.00016 0.00149 0.00165 2.91733 R5 2.04642 0.00032 0.00015 0.00050 0.00065 2.04708 R6 2.04675 0.00033 0.00017 0.00050 0.00067 2.04742 R7 2.04689 0.00033 0.00009 0.00074 0.00083 2.04772 R8 2.05273 0.00036 0.00016 0.00040 0.00056 2.05329 R9 2.05051 -0.00009 -0.00020 0.00034 0.00015 2.05066 R10 2.91037 0.00071 -0.00002 0.00130 0.00128 2.91165 R11 2.05051 -0.00009 -0.00020 0.00034 0.00015 2.05066 R12 2.05273 0.00036 0.00016 0.00040 0.00056 2.05329 R13 2.91568 0.00054 0.00016 0.00149 0.00165 2.91733 R14 2.04815 0.00028 0.00013 0.00049 0.00062 2.04877 R15 2.04941 0.00028 0.00018 0.00035 0.00053 2.04993 R16 2.94667 -0.00059 -0.00218 0.00036 -0.00182 2.94485 R17 2.04675 0.00033 0.00017 0.00050 0.00067 2.04742 R18 2.04642 0.00032 0.00015 0.00050 0.00065 2.04708 R19 2.04689 0.00033 0.00009 0.00074 0.00083 2.04772 A1 1.86565 -0.00013 -0.00006 -0.00246 -0.00252 1.86313 A2 1.91349 0.00034 0.00050 0.00239 0.00289 1.91638 A3 1.89695 -0.00028 -0.00004 -0.00103 -0.00107 1.89588 A4 1.90608 -0.00001 -0.00066 0.00185 0.00119 1.90727 A5 1.90107 -0.00010 -0.00042 -0.00015 -0.00057 1.90050 A6 1.97728 0.00016 0.00064 -0.00075 -0.00011 1.97717 A7 1.94432 0.00028 -0.00015 0.00188 0.00173 1.94605 A8 1.93471 0.00033 -0.00012 0.00194 0.00182 1.93653 A9 1.93986 0.00014 0.00030 -0.00041 -0.00010 1.93975 A10 1.88253 -0.00033 0.00009 -0.00184 -0.00176 1.88077 A11 1.88115 -0.00020 0.00003 -0.00085 -0.00082 1.88032 A12 1.87859 -0.00026 -0.00015 -0.00091 -0.00106 1.87753 A13 1.90507 -0.00004 0.00023 0.00149 0.00172 1.90679 A14 1.90399 -0.00028 -0.00174 0.00109 -0.00065 1.90334 A15 1.96566 0.00056 0.00039 0.00134 0.00173 1.96739 A16 1.87147 0.00005 0.00009 -0.00115 -0.00107 1.87040 A17 1.90655 -0.00009 0.00122 -0.00139 -0.00017 1.90639 A18 1.90874 -0.00022 -0.00022 -0.00149 -0.00170 1.90704 A19 1.90874 -0.00022 -0.00022 -0.00149 -0.00170 1.90704 A20 1.90655 -0.00009 0.00122 -0.00139 -0.00017 1.90639 A21 1.96566 0.00056 0.00039 0.00134 0.00173 1.96739 A22 1.87147 0.00005 0.00009 -0.00115 -0.00107 1.87040 A23 1.90399 -0.00028 -0.00174 0.00109 -0.00065 1.90334 A24 1.90507 -0.00004 0.00023 0.00149 0.00172 1.90679 A25 1.90107 -0.00010 -0.00042 -0.00015 -0.00057 1.90050 A26 1.89695 -0.00028 -0.00004 -0.00103 -0.00107 1.89588 A27 1.97728 0.00016 0.00064 -0.00075 -0.00011 1.97717 A28 1.86565 -0.00013 -0.00006 -0.00246 -0.00252 1.86313 A29 1.90608 -0.00001 -0.00066 0.00185 0.00119 1.90727 A30 1.91349 0.00034 0.00050 0.00239 0.00289 1.91638 A31 1.93471 0.00033 -0.00012 0.00194 0.00182 1.93653 A32 1.94432 0.00028 -0.00015 0.00188 0.00173 1.94605 A33 1.93986 0.00014 0.00030 -0.00041 -0.00010 1.93975 A34 1.88253 -0.00033 0.00009 -0.00184 -0.00176 1.88077 A35 1.87859 -0.00026 -0.00015 -0.00091 -0.00106 1.87753 A36 1.88115 -0.00020 0.00003 -0.00085 -0.00082 1.88032 D1 -0.06363 -0.00018 0.00102 -0.00772 -0.00670 -0.07033 D2 2.03283 -0.00019 0.00095 -0.00749 -0.00655 2.02628 D3 -2.16182 -0.00022 0.00088 -0.00763 -0.00675 -2.16857 D4 -2.10237 -0.00022 0.00119 -0.00718 -0.00600 -2.10837 D5 -0.00591 -0.00023 0.00111 -0.00696 -0.00584 -0.01175 D6 2.08263 -0.00025 0.00105 -0.00709 -0.00605 2.07658 D7 2.05863 -0.00019 0.00177 -0.00782 -0.00605 2.05257 D8 -2.12810 -0.00020 0.00170 -0.00759 -0.00590 -2.13400 D9 -0.03956 -0.00023 0.00163 -0.00773 -0.00610 -0.04567 D10 3.06452 0.00028 -0.00631 0.00050 -0.00581 3.05871 D11 -1.17890 0.00016 -0.00705 0.00057 -0.00648 -1.18539 D12 0.94381 0.00006 -0.00829 0.00033 -0.00796 0.93586 D13 -1.19199 -0.00009 -0.00663 -0.00307 -0.00970 -1.20169 D14 0.84777 -0.00020 -0.00738 -0.00300 -0.01038 0.83740 D15 2.97049 -0.00031 -0.00861 -0.00324 -0.01185 2.95865 D16 0.93301 -0.00006 -0.00734 -0.00131 -0.00865 0.92435 D17 2.97277 -0.00017 -0.00809 -0.00124 -0.00933 2.96344 D18 -1.18770 -0.00028 -0.00932 -0.00148 -0.01080 -1.19850 D19 1.02157 0.00014 0.00210 -0.00123 0.00087 1.02244 D20 -1.02173 0.00025 0.00142 0.00180 0.00322 -1.01851 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.09829 -0.00012 0.00068 -0.00303 -0.00235 -1.10064 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.02173 -0.00025 -0.00142 -0.00180 -0.00322 1.01851 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.09829 0.00012 -0.00068 0.00303 0.00235 1.10064 D27 -1.02157 -0.00014 -0.00210 0.00123 -0.00087 -1.02244 D28 -2.97049 0.00031 0.00861 0.00324 0.01185 -2.95865 D29 -0.94381 -0.00006 0.00829 -0.00033 0.00796 -0.93586 D30 1.18770 0.00028 0.00932 0.00148 0.01080 1.19850 D31 -0.84777 0.00020 0.00738 0.00300 0.01038 -0.83740 D32 1.17890 -0.00016 0.00705 -0.00057 0.00648 1.18539 D33 -2.97277 0.00017 0.00809 0.00124 0.00933 -2.96344 D34 1.19199 0.00009 0.00663 0.00307 0.00970 1.20169 D35 -3.06452 -0.00028 0.00631 -0.00050 0.00581 -3.05871 D36 -0.93301 0.00006 0.00734 0.00131 0.00865 -0.92435 D37 2.12810 0.00020 -0.00170 0.00759 0.00590 2.13400 D38 -2.05863 0.00019 -0.00177 0.00782 0.00605 -2.05257 D39 0.03956 0.00023 -0.00163 0.00773 0.00610 0.04567 D40 0.00591 0.00023 -0.00111 0.00696 0.00584 0.01175 D41 2.10237 0.00022 -0.00119 0.00718 0.00600 2.10837 D42 -2.08263 0.00025 -0.00105 0.00709 0.00605 -2.07658 D43 -2.03283 0.00019 -0.00095 0.00749 0.00655 -2.02628 D44 0.06363 0.00018 -0.00102 0.00772 0.00670 0.07033 D45 2.16182 0.00022 -0.00088 0.00763 0.00675 2.16857 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.021051 0.001800 NO RMS Displacement 0.006824 0.001200 NO Predicted change in Energy=-3.034687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778194 3.274879 -0.202919 2 1 0 1.114426 2.265335 -0.413896 3 1 0 -0.304473 3.240527 -0.157514 4 6 0 1.214817 4.228402 -1.355566 5 1 0 1.819465 3.711516 -2.090886 6 1 0 0.352162 4.638907 -1.866611 7 1 0 1.796419 5.060029 -0.975639 8 6 0 1.323211 3.697575 1.178224 9 1 0 1.063516 4.736290 1.363237 10 1 0 0.838595 3.104460 1.946950 11 6 0 2.850372 3.528213 1.292668 12 1 0 3.334988 4.121328 0.523942 13 1 0 3.110068 2.489498 1.107655 14 6 0 3.395390 3.950909 2.673811 15 1 0 4.478057 3.985261 2.628406 16 1 0 3.059157 4.960453 2.884788 17 6 0 2.958767 2.997386 3.826458 18 1 0 3.821422 2.586881 4.337503 19 1 0 2.354119 3.514272 4.561778 20 1 0 2.377165 2.165759 3.446531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084778 0.000000 3 H 1.084163 1.740691 0.000000 4 C 1.558345 2.179554 2.172434 0.000000 5 H 2.199844 2.323965 2.910476 1.083266 0.000000 6 H 2.193159 2.885355 2.303834 1.083446 1.750237 7 H 2.195595 2.931038 2.897182 1.083609 1.750084 8 C 1.543785 2.151685 2.154633 2.591065 3.306590 9 H 2.161013 3.044078 2.534045 2.769970 3.681384 10 H 2.157459 2.520677 2.398727 3.508761 4.199374 11 C 2.568051 2.742395 3.484084 3.190368 3.541865 12 H 2.789624 3.042227 3.806031 2.835338 3.049931 13 H 2.787842 2.519514 3.718035 3.561351 3.659187 14 C 3.947443 4.192600 4.712752 4.589965 5.024260 15 H 4.712752 4.850542 5.584673 5.155568 5.423538 16 H 4.192600 4.682623 4.850542 4.681676 5.277690 17 C 4.589965 4.681676 5.155568 5.604474 6.068192 18 H 5.509085 5.477865 6.136403 6.473022 6.826186 19 H 5.024260 5.277690 5.423538 6.068192 6.677028 20 H 4.135861 4.062920 4.619031 5.354035 5.776105 6 7 8 9 10 6 H 0.000000 7 H 1.748443 0.000000 8 C 3.331676 2.592168 0.000000 9 H 3.308690 2.472306 1.086555 0.000000 10 H 4.139372 3.644613 1.085163 1.747621 0.000000 11 C 4.178007 2.933001 1.540779 2.158074 2.157521 12 H 3.857445 2.344589 2.157521 2.498436 3.048106 13 H 4.590453 3.559974 2.158074 3.049880 2.498436 14 C 5.509085 4.135861 2.568051 2.787842 2.789624 15 H 6.136403 4.619031 3.484084 3.718035 3.806031 16 H 5.477865 4.062920 2.742395 2.519514 3.042227 17 C 6.473022 5.354035 3.190368 3.561351 2.835338 18 H 7.398487 6.200530 4.178007 4.590453 3.857445 19 H 6.826186 5.776105 3.541865 3.659187 3.049931 20 H 6.200530 5.316922 2.933001 3.559974 2.344589 11 12 13 14 15 11 C 0.000000 12 H 1.085163 0.000000 13 H 1.086555 1.747621 0.000000 14 C 1.543785 2.157459 2.161013 0.000000 15 H 2.154633 2.398727 2.534045 1.084163 0.000000 16 H 2.151685 2.520677 3.044078 1.084778 1.740691 17 C 2.591065 3.508761 2.769970 1.558345 2.172434 18 H 3.331676 4.139372 3.308690 2.193159 2.303834 19 H 3.306590 4.199374 3.681384 2.199844 2.910476 20 H 2.592168 3.644613 2.472306 2.195595 2.897182 16 17 18 19 20 16 H 0.000000 17 C 2.179554 0.000000 18 H 2.885355 1.083446 0.000000 19 H 2.323965 1.083266 1.750237 0.000000 20 H 2.931038 1.083609 1.748443 1.750084 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308598 -0.338015 -1.438365 2 1 0 -0.972366 -1.347559 -1.649342 3 1 0 -2.391265 -0.372367 -1.392960 4 6 0 -0.871975 0.615508 -2.591012 5 1 0 -0.267327 0.098622 -3.326332 6 1 0 -1.734630 1.026013 -3.102057 7 1 0 -0.290373 1.447135 -2.211085 8 6 0 -0.763580 0.084681 -0.057222 9 1 0 -1.023276 1.123396 0.127791 10 1 0 -1.248196 -0.508434 0.711504 11 6 0 0.763580 -0.084681 0.057222 12 1 0 1.248196 0.508434 -0.711504 13 1 0 1.023276 -1.123396 -0.127791 14 6 0 1.308598 0.338015 1.438365 15 1 0 2.391265 0.372367 1.392960 16 1 0 0.972366 1.347559 1.649342 17 6 0 0.871975 -0.615508 2.591012 18 1 0 1.734630 -1.026013 3.102057 19 1 0 0.267327 -0.098622 3.326332 20 1 0 0.290373 -1.447135 2.211085 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8313978 1.4256098 1.3246129 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.1446408612 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.059078067 A.U. after 8 cycles Convg = 0.2288D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000377322 0.000448600 -0.000574609 2 1 -0.000284118 -0.000200533 -0.000039905 3 1 -0.000068088 0.000207749 0.000334879 4 6 -0.000213615 -0.000487826 0.000616885 5 1 0.000337716 0.000081988 0.000051225 6 1 -0.000042384 -0.000168680 -0.000309244 7 1 -0.000225538 0.000296732 -0.000007232 8 6 0.000079503 -0.000027490 0.000089865 9 1 -0.000104326 0.000085309 -0.000007164 10 1 -0.000061726 -0.000063126 -0.000083022 11 6 -0.000079503 0.000027490 -0.000089865 12 1 0.000061726 0.000063126 0.000083022 13 1 0.000104326 -0.000085309 0.000007164 14 6 -0.000377322 -0.000448600 0.000574609 15 1 0.000068088 -0.000207749 -0.000334879 16 1 0.000284118 0.000200533 0.000039905 17 6 0.000213615 0.000487826 -0.000616885 18 1 0.000042384 0.000168680 0.000309244 19 1 -0.000337716 -0.000081988 -0.000051225 20 1 0.000225538 -0.000296732 0.000007232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616885 RMS 0.000261834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000470358 RMS 0.000131843 Search for a local minimum. Step number 7 out of a maximum of 110 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 3 4 5 6 7 DE= -4.51D-05 DEPred=-3.03D-05 R= 1.49D+00 SS= 1.41D+00 RLast= 4.85D-02 DXNew= 1.8704D+00 1.4535D-01 Trust test= 1.49D+00 RLast= 4.85D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00448 0.00675 0.02681 Eigenvalues --- 0.03447 0.03838 0.04330 0.04546 0.04757 Eigenvalues --- 0.04903 0.05504 0.05681 0.07017 0.07038 Eigenvalues --- 0.07071 0.07071 0.08261 0.08591 0.09089 Eigenvalues --- 0.09229 0.12146 0.12165 0.12568 0.12855 Eigenvalues --- 0.14898 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16414 0.21933 0.21937 0.23655 0.24737 Eigenvalues --- 0.28519 0.28879 0.30675 0.36887 0.37190 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37316 Eigenvalues --- 0.37498 0.37729 0.45001 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.22003375D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.11169 -1.03765 -0.07404 Iteration 1 RMS(Cart)= 0.01639585 RMS(Int)= 0.00023625 Iteration 2 RMS(Cart)= 0.00024512 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 2.40D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04993 0.00011 0.00052 0.00025 0.00077 2.05070 R2 2.04877 0.00008 0.00064 0.00014 0.00078 2.04955 R3 2.94485 -0.00047 -0.00120 0.00218 0.00099 2.94583 R4 2.91733 -0.00007 0.00178 -0.00091 0.00087 2.91820 R5 2.04708 0.00011 0.00067 0.00033 0.00100 2.04808 R6 2.04742 0.00012 0.00068 0.00032 0.00099 2.04841 R7 2.04772 0.00010 0.00089 0.00043 0.00132 2.04904 R8 2.05329 0.00011 0.00057 0.00035 0.00092 2.05421 R9 2.05066 0.00000 0.00024 0.00031 0.00055 2.05121 R10 2.91165 0.00022 0.00143 0.00239 0.00382 2.91547 R11 2.05066 0.00000 0.00024 0.00031 0.00055 2.05121 R12 2.05329 0.00011 0.00057 0.00035 0.00092 2.05421 R13 2.91733 -0.00007 0.00178 -0.00091 0.00087 2.91820 R14 2.04877 0.00008 0.00064 0.00014 0.00078 2.04955 R15 2.04993 0.00011 0.00052 0.00025 0.00077 2.05070 R16 2.94485 -0.00047 -0.00120 0.00218 0.00099 2.94583 R17 2.04742 0.00012 0.00068 0.00032 0.00099 2.04841 R18 2.04708 0.00011 0.00067 0.00033 0.00100 2.04808 R19 2.04772 0.00010 0.00089 0.00043 0.00132 2.04904 A1 1.86313 0.00000 -0.00278 -0.00096 -0.00376 1.85937 A2 1.91638 0.00006 0.00302 0.00122 0.00424 1.92061 A3 1.89588 -0.00012 -0.00117 -0.00095 -0.00212 1.89376 A4 1.90727 0.00003 0.00158 0.00177 0.00334 1.91062 A5 1.90050 -0.00011 -0.00047 -0.00016 -0.00063 1.89987 A6 1.97717 0.00013 -0.00036 -0.00095 -0.00131 1.97586 A7 1.94605 0.00006 0.00198 0.00074 0.00271 1.94876 A8 1.93653 0.00007 0.00206 0.00080 0.00286 1.93939 A9 1.93975 0.00010 -0.00023 -0.00047 -0.00070 1.93906 A10 1.88077 -0.00008 -0.00199 -0.00082 -0.00282 1.87795 A11 1.88032 -0.00008 -0.00093 -0.00009 -0.00102 1.87930 A12 1.87753 -0.00009 -0.00113 -0.00022 -0.00135 1.87618 A13 1.90679 -0.00001 0.00182 0.00052 0.00235 1.90913 A14 1.90334 -0.00007 -0.00006 0.00063 0.00057 1.90392 A15 1.96739 -0.00005 0.00177 -0.00112 0.00065 1.96803 A16 1.87040 0.00000 -0.00122 -0.00023 -0.00146 1.86894 A17 1.90639 0.00008 -0.00065 0.00041 -0.00024 1.90614 A18 1.90704 0.00006 -0.00181 -0.00017 -0.00198 1.90505 A19 1.90704 0.00006 -0.00181 -0.00017 -0.00198 1.90505 A20 1.90639 0.00008 -0.00065 0.00041 -0.00024 1.90614 A21 1.96739 -0.00005 0.00177 -0.00112 0.00065 1.96803 A22 1.87040 0.00000 -0.00122 -0.00023 -0.00146 1.86894 A23 1.90334 -0.00007 -0.00006 0.00063 0.00057 1.90392 A24 1.90679 -0.00001 0.00182 0.00052 0.00235 1.90913 A25 1.90050 -0.00011 -0.00047 -0.00016 -0.00063 1.89987 A26 1.89588 -0.00012 -0.00117 -0.00095 -0.00212 1.89376 A27 1.97717 0.00013 -0.00036 -0.00095 -0.00131 1.97586 A28 1.86313 0.00000 -0.00278 -0.00096 -0.00376 1.85937 A29 1.90727 0.00003 0.00158 0.00177 0.00334 1.91062 A30 1.91638 0.00006 0.00302 0.00122 0.00424 1.92061 A31 1.93653 0.00007 0.00206 0.00080 0.00286 1.93939 A32 1.94605 0.00006 0.00198 0.00074 0.00271 1.94876 A33 1.93975 0.00010 -0.00023 -0.00047 -0.00070 1.93906 A34 1.88077 -0.00008 -0.00199 -0.00082 -0.00282 1.87795 A35 1.87753 -0.00009 -0.00113 -0.00022 -0.00135 1.87618 A36 1.88032 -0.00008 -0.00093 -0.00009 -0.00102 1.87930 D1 -0.07033 -0.00018 -0.00784 -0.02615 -0.03398 -0.10432 D2 2.02628 -0.00019 -0.00764 -0.02615 -0.03379 1.99250 D3 -2.16857 -0.00019 -0.00784 -0.02621 -0.03405 -2.20262 D4 -2.10837 -0.00024 -0.00712 -0.02671 -0.03383 -2.14220 D5 -0.01175 -0.00024 -0.00692 -0.02671 -0.03363 -0.04538 D6 2.07658 -0.00025 -0.00712 -0.02677 -0.03389 2.04269 D7 2.05257 -0.00020 -0.00740 -0.02714 -0.03455 2.01803 D8 -2.13400 -0.00021 -0.00720 -0.02715 -0.03435 -2.16834 D9 -0.04567 -0.00021 -0.00740 -0.02721 -0.03461 -0.08028 D10 3.05871 0.00010 -0.00406 0.00247 -0.00158 3.05713 D11 -1.18539 0.00005 -0.00453 0.00285 -0.00168 -1.18707 D12 0.93586 0.00004 -0.00569 0.00233 -0.00337 0.93249 D13 -1.20169 -0.00002 -0.00826 0.00073 -0.00753 -1.20921 D14 0.83740 -0.00007 -0.00873 0.00110 -0.00763 0.82977 D15 2.95865 -0.00008 -0.00990 0.00058 -0.00931 2.94933 D16 0.92435 0.00002 -0.00683 0.00224 -0.00458 0.91977 D17 2.96344 -0.00002 -0.00730 0.00261 -0.00468 2.95875 D18 -1.19850 -0.00004 -0.00846 0.00209 -0.00637 -1.20487 D19 1.02244 0.00009 0.00017 0.00007 0.00024 1.02268 D20 -1.01851 0.00001 0.00304 0.00021 0.00325 -1.01526 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.10064 0.00008 -0.00287 -0.00014 -0.00301 -1.10365 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 1.01851 -0.00001 -0.00304 -0.00021 -0.00325 1.01526 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.10064 -0.00008 0.00287 0.00014 0.00301 1.10365 D27 -1.02244 -0.00009 -0.00017 -0.00007 -0.00024 -1.02268 D28 -2.95865 0.00008 0.00990 -0.00058 0.00931 -2.94933 D29 -0.93586 -0.00004 0.00569 -0.00233 0.00337 -0.93249 D30 1.19850 0.00004 0.00846 -0.00209 0.00637 1.20487 D31 -0.83740 0.00007 0.00873 -0.00110 0.00763 -0.82977 D32 1.18539 -0.00005 0.00453 -0.00285 0.00168 1.18707 D33 -2.96344 0.00002 0.00730 -0.00261 0.00468 -2.95875 D34 1.20169 0.00002 0.00826 -0.00073 0.00753 1.20921 D35 -3.05871 -0.00010 0.00406 -0.00247 0.00158 -3.05713 D36 -0.92435 -0.00002 0.00683 -0.00224 0.00458 -0.91977 D37 2.13400 0.00021 0.00720 0.02715 0.03435 2.16834 D38 -2.05257 0.00020 0.00740 0.02714 0.03455 -2.01803 D39 0.04567 0.00021 0.00740 0.02721 0.03461 0.08028 D40 0.01175 0.00024 0.00692 0.02671 0.03363 0.04538 D41 2.10837 0.00024 0.00712 0.02671 0.03383 2.14220 D42 -2.07658 0.00025 0.00712 0.02677 0.03389 -2.04269 D43 -2.02628 0.00019 0.00764 0.02615 0.03379 -1.99250 D44 0.07033 0.00018 0.00784 0.02615 0.03398 0.10432 D45 2.16857 0.00019 0.00784 0.02621 0.03405 2.20262 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.056659 0.001800 NO RMS Displacement 0.016395 0.001200 NO Predicted change in Energy=-6.546184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774074 3.279189 -0.202214 2 1 0 1.106379 2.266993 -0.408743 3 1 0 -0.308836 3.244557 -0.153098 4 6 0 1.211674 4.231162 -1.356477 5 1 0 1.843191 3.723266 -2.076092 6 1 0 0.351615 4.618189 -1.890803 7 1 0 1.766436 5.080245 -0.973051 8 6 0 1.322902 3.703296 1.177499 9 1 0 1.070916 4.744599 1.361489 10 1 0 0.835262 3.116074 1.949240 11 6 0 2.850682 3.522492 1.293393 12 1 0 3.338321 4.109714 0.521652 13 1 0 3.102667 2.481189 1.109403 14 6 0 3.399509 3.946599 2.673106 15 1 0 4.482419 3.981231 2.623990 16 1 0 3.067205 4.958795 2.879635 17 6 0 2.961909 2.994626 3.827369 18 1 0 3.821968 2.607599 4.361695 19 1 0 2.330392 3.502522 4.546984 20 1 0 2.407147 2.145543 3.443943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085183 0.000000 3 H 1.084576 1.738912 0.000000 4 C 1.558868 2.183402 2.175652 0.000000 5 H 2.202643 2.333169 2.925455 1.083797 0.000000 6 H 2.196071 2.879981 2.311424 1.083972 1.749290 7 H 2.196082 2.944233 2.889434 1.084306 1.750424 8 C 1.544243 2.150817 2.154878 2.590762 3.294989 9 H 2.163494 3.045243 2.539255 2.769616 3.668309 10 H 2.158496 2.520819 2.396934 3.508971 4.193793 11 C 2.570668 2.741558 3.485991 3.195367 3.522609 12 H 2.790899 3.040202 3.808614 2.839850 3.022090 13 H 2.789173 2.517105 3.716852 3.566346 3.643681 14 C 3.950418 4.192531 4.715094 4.594033 5.002687 15 H 4.715094 4.851158 5.586684 5.157942 5.396559 16 H 4.192531 4.680178 4.851158 4.681570 5.252044 17 C 4.594033 4.681570 5.157942 5.609332 6.052545 18 H 5.529010 5.499775 6.152448 6.492079 6.826813 19 H 5.002687 5.252044 5.396559 6.052545 6.644639 20 H 4.152896 4.068162 4.639300 5.368706 5.768713 6 7 8 9 10 6 H 0.000000 7 H 1.748566 0.000000 8 C 3.345879 2.591829 0.000000 9 H 3.333283 2.458960 1.087042 0.000000 10 H 4.151650 3.642093 1.085452 1.747306 0.000000 11 C 4.193446 2.956172 1.542800 2.160034 2.158061 12 H 3.872841 2.376319 2.158061 2.499906 3.048054 13 H 4.597422 3.588485 2.160034 3.051980 2.499906 14 C 5.529010 4.152896 2.570668 2.789173 2.790899 15 H 6.152448 4.639300 3.485991 3.716852 3.808614 16 H 5.499775 4.068162 2.741558 2.517105 3.040202 17 C 6.492079 5.368706 3.195367 3.566346 2.839850 18 H 7.428295 6.228861 4.193446 4.597422 3.872841 19 H 6.826813 5.768713 3.522609 3.643681 3.022090 20 H 6.228861 5.341613 2.956172 3.588485 2.376319 11 12 13 14 15 11 C 0.000000 12 H 1.085452 0.000000 13 H 1.087042 1.747306 0.000000 14 C 1.544243 2.158496 2.163494 0.000000 15 H 2.154878 2.396934 2.539255 1.084576 0.000000 16 H 2.150817 2.520819 3.045243 1.085183 1.738912 17 C 2.590762 3.508971 2.769616 1.558868 2.175652 18 H 3.345879 4.151650 3.333283 2.196071 2.311424 19 H 3.294989 4.193793 3.668309 2.202643 2.925455 20 H 2.591829 3.642093 2.458960 2.196082 2.889434 16 17 18 19 20 16 H 0.000000 17 C 2.183402 0.000000 18 H 2.879981 1.083972 0.000000 19 H 2.333169 1.083797 1.749290 0.000000 20 H 2.944233 1.084306 1.748566 1.750424 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312717 -0.333705 -1.437660 2 1 0 -0.980413 -1.345901 -1.644189 3 1 0 -2.395627 -0.368337 -1.388544 4 6 0 -0.875118 0.618268 -2.591923 5 1 0 -0.243601 0.110372 -3.311538 6 1 0 -1.735176 1.005295 -3.126249 7 1 0 -0.320356 1.467351 -2.208497 8 6 0 -0.763890 0.090402 -0.057947 9 1 0 -1.015875 1.131705 0.126043 10 1 0 -1.251530 -0.496820 0.713794 11 6 0 0.763890 -0.090402 0.057947 12 1 0 1.251530 0.496820 -0.713794 13 1 0 1.015875 -1.131705 -0.126043 14 6 0 1.312717 0.333705 1.437660 15 1 0 2.395627 0.368337 1.388544 16 1 0 0.980413 1.345901 1.644189 17 6 0 0.875118 -0.618268 2.591923 18 1 0 1.735176 -1.005295 3.126249 19 1 0 0.243601 -0.110372 3.311538 20 1 0 0.320356 -1.467351 2.208497 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8266141 1.4229056 1.3225550 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.9813585355 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.059206947 A.U. after 8 cycles Convg = 0.6301D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000269056 0.000361778 -0.000117713 2 1 -0.000073191 0.000232548 -0.000550077 3 1 0.000153871 0.000809074 0.000128549 4 6 -0.000023095 -0.000403013 0.000206611 5 1 0.000278447 -0.000052068 0.000601424 6 1 -0.000037445 -0.000532087 0.000093377 7 1 -0.000496245 -0.000050751 0.000023433 8 6 0.000786413 -0.000289736 0.000932908 9 1 -0.000009516 -0.000251982 -0.000334825 10 1 -0.000053850 -0.000118831 -0.000214883 11 6 -0.000786413 0.000289736 -0.000932908 12 1 0.000053850 0.000118831 0.000214883 13 1 0.000009516 0.000251982 0.000334825 14 6 -0.000269056 -0.000361778 0.000117713 15 1 -0.000153871 -0.000809074 -0.000128549 16 1 0.000073191 -0.000232548 0.000550077 17 6 0.000023095 0.000403013 -0.000206611 18 1 0.000037445 0.000532087 -0.000093377 19 1 -0.000278447 0.000052068 -0.000601424 20 1 0.000496245 0.000050751 -0.000023433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932908 RMS 0.000377526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001396773 RMS 0.000322906 Search for a local minimum. Step number 8 out of a maximum of 110 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 3 4 5 6 7 8 DE= -1.29D-04 DEPred=-6.55D-05 R= 1.97D+00 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.8704D+00 4.4247D-01 Trust test= 1.97D+00 RLast= 1.47D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00237 0.00237 0.00509 0.02681 Eigenvalues --- 0.03440 0.03880 0.04330 0.04567 0.04754 Eigenvalues --- 0.04906 0.05511 0.06114 0.07000 0.07018 Eigenvalues --- 0.07059 0.07064 0.08271 0.08974 0.09079 Eigenvalues --- 0.10223 0.12162 0.12172 0.12564 0.12969 Eigenvalues --- 0.15213 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.17023 0.21927 0.21930 0.23546 0.26957 Eigenvalues --- 0.28519 0.30361 0.31032 0.36928 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37248 0.37361 Eigenvalues --- 0.37618 0.38274 0.53930 1.34968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.04921793D-05. Matrix for removal 1 Erem= -234.058925860259 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 RFO step: Lambda=-8.33775851D-04 EMin= 1.17882317D-04 Iteration 1 RMS(Cart)= 0.09196286 RMS(Int)= 0.01127413 Iteration 2 RMS(Cart)= 0.01214905 RMS(Int)= 0.00015834 Iteration 3 RMS(Cart)= 0.00014964 RMS(Int)= 0.00005284 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005284 ClnCor: largest displacement from symmetrization is 9.78D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05070 -0.00013 0.00000 0.00374 0.00374 2.05444 R2 2.04955 -0.00017 0.00000 0.00396 0.00396 2.05351 R3 2.94583 -0.00140 0.00000 0.01072 0.01072 2.95655 R4 2.91820 -0.00047 0.00000 0.00510 0.00510 2.92329 R5 2.04808 -0.00021 0.00000 0.00503 0.00503 2.05311 R6 2.04841 -0.00021 0.00000 0.00500 0.00500 2.05341 R7 2.04904 -0.00029 0.00000 0.00689 0.00689 2.05593 R8 2.05421 -0.00030 0.00000 0.00448 0.00448 2.05869 R9 2.05121 -0.00006 0.00000 0.00316 0.00316 2.05437 R10 2.91547 -0.00088 0.00000 0.02111 0.02111 2.93658 R11 2.05121 -0.00006 0.00000 0.00316 0.00316 2.05437 R12 2.05421 -0.00030 0.00000 0.00448 0.00448 2.05869 R13 2.91820 -0.00047 0.00000 0.00510 0.00510 2.92329 R14 2.04955 -0.00017 0.00000 0.00396 0.00396 2.05351 R15 2.05070 -0.00013 0.00000 0.00374 0.00374 2.05444 R16 2.94583 -0.00140 0.00000 0.01072 0.01072 2.95655 R17 2.04841 -0.00021 0.00000 0.00500 0.00500 2.05341 R18 2.04808 -0.00021 0.00000 0.00503 0.00503 2.05311 R19 2.04904 -0.00029 0.00000 0.00689 0.00689 2.05593 A1 1.85937 0.00027 0.00000 -0.01928 -0.01950 1.83987 A2 1.92061 -0.00047 0.00000 0.02044 0.02038 1.94099 A3 1.89376 0.00012 0.00000 -0.01079 -0.01075 1.88300 A4 1.91062 -0.00020 0.00000 0.01801 0.01797 1.92858 A5 1.89987 -0.00006 0.00000 -0.00067 -0.00066 1.89920 A6 1.97586 0.00034 0.00000 -0.00885 -0.00879 1.96706 A7 1.94876 -0.00039 0.00000 0.01431 0.01426 1.96302 A8 1.93939 -0.00039 0.00000 0.01544 0.01538 1.95477 A9 1.93906 0.00002 0.00000 -0.00561 -0.00558 1.93347 A10 1.87795 0.00041 0.00000 -0.01491 -0.01502 1.86293 A11 1.87930 0.00018 0.00000 -0.00460 -0.00458 1.87472 A12 1.87618 0.00021 0.00000 -0.00620 -0.00617 1.87001 A13 1.90913 -0.00005 0.00000 0.01293 0.01292 1.92206 A14 1.90392 0.00000 0.00000 0.00719 0.00720 1.91112 A15 1.96803 -0.00039 0.00000 0.00371 0.00372 1.97175 A16 1.86894 0.00004 0.00000 -0.00782 -0.00794 1.86100 A17 1.90614 0.00015 0.00000 -0.00510 -0.00518 1.90096 A18 1.90505 0.00028 0.00000 -0.01157 -0.01160 1.89346 A19 1.90505 0.00028 0.00000 -0.01157 -0.01160 1.89346 A20 1.90614 0.00015 0.00000 -0.00510 -0.00518 1.90096 A21 1.96803 -0.00039 0.00000 0.00371 0.00372 1.97175 A22 1.86894 0.00004 0.00000 -0.00782 -0.00794 1.86100 A23 1.90392 0.00000 0.00000 0.00719 0.00720 1.91112 A24 1.90913 -0.00005 0.00000 0.01293 0.01292 1.92206 A25 1.89987 -0.00006 0.00000 -0.00067 -0.00066 1.89920 A26 1.89376 0.00012 0.00000 -0.01079 -0.01075 1.88300 A27 1.97586 0.00034 0.00000 -0.00885 -0.00879 1.96706 A28 1.85937 0.00027 0.00000 -0.01928 -0.01950 1.83987 A29 1.91062 -0.00020 0.00000 0.01801 0.01797 1.92858 A30 1.92061 -0.00047 0.00000 0.02044 0.02038 1.94099 A31 1.93939 -0.00039 0.00000 0.01544 0.01538 1.95477 A32 1.94876 -0.00039 0.00000 0.01431 0.01426 1.96302 A33 1.93906 0.00002 0.00000 -0.00561 -0.00558 1.93347 A34 1.87795 0.00041 0.00000 -0.01491 -0.01502 1.86293 A35 1.87618 0.00021 0.00000 -0.00620 -0.00617 1.87001 A36 1.87930 0.00018 0.00000 -0.00460 -0.00458 1.87472 D1 -0.10432 -0.00031 0.00000 -0.21648 -0.21645 -0.32077 D2 1.99250 -0.00032 0.00000 -0.21520 -0.21510 1.77740 D3 -2.20262 -0.00030 0.00000 -0.21649 -0.21643 -2.41905 D4 -2.14220 -0.00025 0.00000 -0.21554 -0.21562 -2.35782 D5 -0.04538 -0.00026 0.00000 -0.21425 -0.21426 -0.25964 D6 2.04269 -0.00024 0.00000 -0.21555 -0.21560 1.82709 D7 2.01803 -0.00026 0.00000 -0.22165 -0.22170 1.79633 D8 -2.16834 -0.00026 0.00000 -0.22036 -0.22034 -2.38868 D9 -0.08028 -0.00025 0.00000 -0.22166 -0.22168 -0.30195 D10 3.05713 -0.00019 0.00000 0.00305 0.00305 3.06018 D11 -1.18707 -0.00018 0.00000 0.00506 0.00506 -1.18201 D12 0.93249 -0.00008 0.00000 -0.00212 -0.00215 0.93034 D13 -1.20921 0.00017 0.00000 -0.02594 -0.02591 -1.23512 D14 0.82977 0.00018 0.00000 -0.02393 -0.02390 0.80587 D15 2.94933 0.00027 0.00000 -0.03112 -0.03111 2.91822 D16 0.91977 0.00009 0.00000 -0.00935 -0.00935 0.91042 D17 2.95875 0.00011 0.00000 -0.00733 -0.00734 2.95141 D18 -1.20487 0.00020 0.00000 -0.01452 -0.01455 -1.21942 D19 1.02268 0.00007 0.00000 -0.00346 -0.00343 1.01925 D20 -1.01526 -0.00022 0.00000 0.01535 0.01531 -0.99996 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.10365 0.00029 0.00000 -0.01881 -0.01874 -1.12239 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.01526 0.00022 0.00000 -0.01535 -0.01531 0.99996 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.10365 -0.00029 0.00000 0.01881 0.01874 1.12239 D27 -1.02268 -0.00007 0.00000 0.00346 0.00343 -1.01925 D28 -2.94933 -0.00027 0.00000 0.03112 0.03111 -2.91822 D29 -0.93249 0.00008 0.00000 0.00212 0.00215 -0.93034 D30 1.20487 -0.00020 0.00000 0.01452 0.01455 1.21942 D31 -0.82977 -0.00018 0.00000 0.02393 0.02390 -0.80587 D32 1.18707 0.00018 0.00000 -0.00506 -0.00506 1.18201 D33 -2.95875 -0.00011 0.00000 0.00733 0.00734 -2.95141 D34 1.20921 -0.00017 0.00000 0.02594 0.02591 1.23512 D35 -3.05713 0.00019 0.00000 -0.00305 -0.00305 -3.06018 D36 -0.91977 -0.00009 0.00000 0.00935 0.00935 -0.91042 D37 2.16834 0.00026 0.00000 0.22036 0.22034 2.38868 D38 -2.01803 0.00026 0.00000 0.22165 0.22170 -1.79633 D39 0.08028 0.00025 0.00000 0.22166 0.22168 0.30195 D40 0.04538 0.00026 0.00000 0.21425 0.21426 0.25964 D41 2.14220 0.00025 0.00000 0.21554 0.21562 2.35782 D42 -2.04269 0.00024 0.00000 0.21555 0.21560 -1.82709 D43 -1.99250 0.00032 0.00000 0.21520 0.21510 -1.77740 D44 0.10432 0.00031 0.00000 0.21648 0.21645 0.32077 D45 2.20262 0.00030 0.00000 0.21649 0.21643 2.41905 Item Value Threshold Converged? Maximum Force 0.001397 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.352643 0.001800 NO RMS Displacement 0.099937 0.001200 NO Predicted change in Energy=-7.770499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744262 3.304751 -0.192009 2 1 0 1.045554 2.276580 -0.376423 3 1 0 -0.339999 3.280268 -0.123930 4 6 0 1.199027 4.245412 -1.356541 5 1 0 1.984096 3.804184 -1.964307 6 1 0 0.380150 4.485556 -2.029228 7 1 0 1.579826 5.186752 -0.966021 8 6 0 1.320792 3.730210 1.178983 9 1 0 1.110151 4.782960 1.363813 10 1 0 0.827160 3.170712 1.969637 11 6 0 2.852792 3.495577 1.291909 12 1 0 3.346423 4.055076 0.501255 13 1 0 3.063433 2.442828 1.107079 14 6 0 3.429322 3.921037 2.662901 15 1 0 4.513582 3.945520 2.594822 16 1 0 3.128029 4.949208 2.847315 17 6 0 2.974556 2.980376 3.827433 18 1 0 3.793434 2.740232 4.500120 19 1 0 2.189487 3.421604 4.435199 20 1 0 2.593758 2.039036 3.436913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087161 0.000000 3 H 1.086672 1.729422 0.000000 4 C 1.564541 2.204651 2.195321 0.000000 5 H 2.219834 2.394955 3.010464 1.086460 0.000000 6 H 2.214103 2.837975 2.366747 1.086617 1.743882 7 H 2.199816 3.016981 2.833642 1.087950 1.752571 8 C 1.546940 2.146645 2.158299 2.590201 3.213365 9 H 2.177053 3.051972 2.564059 2.774380 3.577453 10 H 2.167384 2.520152 2.399435 3.515213 4.149181 11 C 2.585407 2.745067 3.499267 3.211149 3.384201 12 H 2.795505 3.037657 3.818493 2.845864 2.828052 13 H 2.794476 2.510030 3.714840 3.576974 3.528693 14 C 3.967351 4.198104 4.731257 4.608183 4.849061 15 H 4.731257 4.862188 5.602805 5.166186 5.215739 16 H 4.198104 4.676765 4.862188 4.678545 5.076551 17 C 4.608183 4.678545 5.166186 5.623736 5.933290 18 H 5.624252 5.616626 6.225652 6.580045 6.796655 19 H 4.849061 5.076551 5.215739 5.933290 6.414221 20 H 4.265179 4.122486 4.777781 5.458074 5.714947 6 7 8 9 10 6 H 0.000000 7 H 1.749659 0.000000 8 C 3.427531 2.605697 0.000000 9 H 3.483400 2.410761 1.089410 0.000000 10 H 4.233149 3.639919 1.087127 1.745408 0.000000 11 C 4.257225 3.094958 1.553972 2.167792 2.160563 12 H 3.922682 2.560167 2.160563 2.504942 3.047118 13 H 4.605341 3.745392 2.167792 3.058994 2.504942 14 C 5.624252 4.265179 2.585407 2.794476 2.795505 15 H 6.225652 4.777781 3.499267 3.714840 3.818493 16 H 5.616626 4.122486 2.745067 2.510030 3.037657 17 C 6.580045 5.458074 3.211149 3.576974 2.845864 18 H 7.571595 6.384686 4.257225 4.605341 3.922682 19 H 6.796655 5.714947 3.384201 3.528693 2.828052 20 H 6.384686 5.506543 3.094958 3.745392 2.560167 11 12 13 14 15 11 C 0.000000 12 H 1.087127 0.000000 13 H 1.089410 1.745408 0.000000 14 C 1.546940 2.167384 2.177053 0.000000 15 H 2.158299 2.399435 2.564059 1.086672 0.000000 16 H 2.146645 2.520152 3.051972 1.087161 1.729422 17 C 2.590201 3.515213 2.774380 1.564541 2.195321 18 H 3.427531 4.233149 3.483400 2.214103 2.366747 19 H 3.213365 4.149181 3.577453 2.219834 3.010464 20 H 2.605697 3.639919 2.410761 2.199816 2.833642 16 17 18 19 20 16 H 0.000000 17 C 2.204651 0.000000 18 H 2.837975 1.086617 0.000000 19 H 2.394955 1.086460 1.743882 0.000000 20 H 3.016981 1.087950 1.749659 1.752571 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342530 -0.308143 -1.427455 2 1 0 -1.041238 -1.336314 -1.611869 3 1 0 -2.426791 -0.332626 -1.359376 4 6 0 -0.887764 0.632518 -2.591987 5 1 0 -0.102696 0.191290 -3.199753 6 1 0 -1.706642 0.872662 -3.264674 7 1 0 -0.506966 1.573858 -2.201467 8 6 0 -0.766000 0.117316 -0.056463 9 1 0 -0.976641 1.170066 0.128367 10 1 0 -1.259631 -0.442182 0.734191 11 6 0 0.766000 -0.117316 0.056463 12 1 0 1.259631 0.442182 -0.734191 13 1 0 0.976641 -1.170066 -0.128367 14 6 0 1.342530 0.308143 1.427455 15 1 0 2.426791 0.332626 1.359376 16 1 0 1.041238 1.336314 1.611869 17 6 0 0.887764 -0.632518 2.591987 18 1 0 1.706642 -0.872662 3.264674 19 1 0 0.102696 -0.191290 3.199753 20 1 0 0.506966 -1.573858 2.201467 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7451243 1.4142103 1.3143955 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 248.1480381478 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.060015867 A.U. after 10 cycles Convg = 0.3342D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001070560 0.000634590 0.001188615 2 1 0.001218572 0.002207946 -0.003316039 3 1 0.001271204 0.004162113 -0.001050643 4 6 -0.000079208 -0.000459009 -0.000484615 5 1 -0.000310953 -0.000978957 0.003612201 6 1 -0.000342380 -0.002284451 0.002376431 7 1 -0.001712675 -0.002129598 0.000063098 8 6 0.004820958 -0.000869933 0.005397649 9 1 0.000003456 -0.001832727 -0.002117088 10 1 -0.000330801 -0.000428506 -0.001621171 11 6 -0.004820958 0.000869933 -0.005397649 12 1 0.000330801 0.000428506 0.001621171 13 1 -0.000003456 0.001832727 0.002117088 14 6 -0.001070560 -0.000634590 -0.001188615 15 1 -0.001271204 -0.004162113 0.001050643 16 1 -0.001218572 -0.002207946 0.003316039 17 6 0.000079208 0.000459009 0.000484615 18 1 0.000342380 0.002284451 -0.002376431 19 1 0.000310953 0.000978957 -0.003612201 20 1 0.001712675 0.002129598 -0.000063098 ------------------------------------------------------------------- Cartesian Forces: Max 0.005397649 RMS 0.002139054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008372963 RMS 0.002026533 Search for a local minimum. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.09D-04 DEPred=-7.77D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 9.29D-01 DXNew= 1.8704D+00 2.7883D+00 Trust test= 1.04D+00 RLast= 9.29D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00237 0.00237 0.00495 0.02681 Eigenvalues --- 0.03402 0.03863 0.04340 0.04579 0.04735 Eigenvalues --- 0.04877 0.05538 0.06076 0.06893 0.06909 Eigenvalues --- 0.07022 0.07032 0.08325 0.08960 0.09012 Eigenvalues --- 0.10368 0.12211 0.12213 0.12534 0.12926 Eigenvalues --- 0.15205 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.17133 0.21868 0.21916 0.23591 0.27158 Eigenvalues --- 0.28519 0.30367 0.31363 0.36919 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37359 Eigenvalues --- 0.37650 0.38317 0.53930 2.79653 RFO step: Lambda=-4.72709547D-04 EMin= 9.44459035D-05 Quartic linear search produced a step of 0.70015. Iteration 1 RMS(Cart)= 0.09139752 RMS(Int)= 0.02088833 Iteration 2 RMS(Cart)= 0.02226329 RMS(Int)= 0.00048255 Iteration 3 RMS(Cart)= 0.00048665 RMS(Int)= 0.00008367 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00008367 ClnCor: largest displacement from symmetrization is 3.35D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05444 -0.00119 0.00262 0.00137 0.00399 2.05842 R2 2.05351 -0.00143 0.00277 0.00134 0.00411 2.05763 R3 2.95655 -0.00837 0.00751 0.00003 0.00753 2.96409 R4 2.92329 -0.00285 0.00357 0.00190 0.00547 2.92876 R5 2.05311 -0.00185 0.00352 0.00158 0.00511 2.05822 R6 2.05341 -0.00172 0.00350 0.00177 0.00527 2.05868 R7 2.05593 -0.00242 0.00482 0.00202 0.00684 2.06277 R8 2.05869 -0.00213 0.00313 0.00122 0.00436 2.06304 R9 2.05437 -0.00081 0.00222 0.00068 0.00290 2.05727 R10 2.93658 -0.00612 0.01478 0.00667 0.02145 2.95803 R11 2.05437 -0.00081 0.00222 0.00068 0.00290 2.05727 R12 2.05869 -0.00213 0.00313 0.00122 0.00436 2.06304 R13 2.92329 -0.00285 0.00357 0.00190 0.00547 2.92876 R14 2.05351 -0.00143 0.00277 0.00134 0.00411 2.05763 R15 2.05444 -0.00119 0.00262 0.00137 0.00399 2.05842 R16 2.95655 -0.00837 0.00751 0.00003 0.00753 2.96409 R17 2.05341 -0.00172 0.00350 0.00177 0.00527 2.05868 R18 2.05311 -0.00185 0.00352 0.00158 0.00511 2.05822 R19 2.05593 -0.00242 0.00482 0.00202 0.00684 2.06277 A1 1.83987 0.00191 -0.01365 -0.00481 -0.01881 1.82107 A2 1.94099 -0.00318 0.01427 0.00602 0.02020 1.96119 A3 1.88300 0.00118 -0.00753 -0.00303 -0.01049 1.87251 A4 1.92858 -0.00182 0.01258 0.00391 0.01642 1.94500 A5 1.89920 0.00006 -0.00047 -0.00072 -0.00117 1.89803 A6 1.96706 0.00196 -0.00616 -0.00181 -0.00787 1.95919 A7 1.96302 -0.00317 0.00998 0.00289 0.01279 1.97581 A8 1.95477 -0.00298 0.01077 0.00473 0.01542 1.97019 A9 1.93347 -0.00021 -0.00391 -0.00143 -0.00530 1.92818 A10 1.86293 0.00332 -0.01052 -0.00409 -0.01479 1.84814 A11 1.87472 0.00174 -0.00321 -0.00085 -0.00402 1.87070 A12 1.87001 0.00180 -0.00432 -0.00173 -0.00602 1.86399 A13 1.92206 -0.00049 0.00905 0.00335 0.01238 1.93444 A14 1.91112 -0.00027 0.00504 0.00032 0.00539 1.91651 A15 1.97175 -0.00174 0.00260 0.00202 0.00463 1.97638 A16 1.86100 0.00032 -0.00556 -0.00170 -0.00745 1.85356 A17 1.90096 0.00078 -0.00363 -0.00159 -0.00535 1.89561 A18 1.89346 0.00154 -0.00812 -0.00271 -0.01088 1.88258 A19 1.89346 0.00154 -0.00812 -0.00271 -0.01088 1.88258 A20 1.90096 0.00078 -0.00363 -0.00159 -0.00535 1.89561 A21 1.97175 -0.00174 0.00260 0.00202 0.00463 1.97638 A22 1.86100 0.00032 -0.00556 -0.00170 -0.00745 1.85356 A23 1.91112 -0.00027 0.00504 0.00032 0.00539 1.91651 A24 1.92206 -0.00049 0.00905 0.00335 0.01238 1.93444 A25 1.89920 0.00006 -0.00047 -0.00072 -0.00117 1.89803 A26 1.88300 0.00118 -0.00753 -0.00303 -0.01049 1.87251 A27 1.96706 0.00196 -0.00616 -0.00181 -0.00787 1.95919 A28 1.83987 0.00191 -0.01365 -0.00481 -0.01881 1.82107 A29 1.92858 -0.00182 0.01258 0.00391 0.01642 1.94500 A30 1.94099 -0.00318 0.01427 0.00602 0.02020 1.96119 A31 1.95477 -0.00298 0.01077 0.00473 0.01542 1.97019 A32 1.96302 -0.00317 0.00998 0.00289 0.01279 1.97581 A33 1.93347 -0.00021 -0.00391 -0.00143 -0.00530 1.92818 A34 1.86293 0.00332 -0.01052 -0.00409 -0.01479 1.84814 A35 1.87001 0.00180 -0.00432 -0.00173 -0.00602 1.86399 A36 1.87472 0.00174 -0.00321 -0.00085 -0.00402 1.87070 D1 -0.32077 -0.00102 -0.15155 -0.09133 -0.24284 -0.56361 D2 1.77740 -0.00110 -0.15060 -0.09120 -0.24164 1.53576 D3 -2.41905 -0.00094 -0.15153 -0.09122 -0.24266 -2.66171 D4 -2.35782 -0.00029 -0.15097 -0.09152 -0.24262 -2.60043 D5 -0.25964 -0.00036 -0.15002 -0.09138 -0.24142 -0.50106 D6 1.82709 -0.00021 -0.15095 -0.09141 -0.24243 1.58466 D7 1.79633 -0.00042 -0.15522 -0.09216 -0.24746 1.54887 D8 -2.38868 -0.00049 -0.15427 -0.09202 -0.24626 -2.63495 D9 -0.30195 -0.00034 -0.15521 -0.09204 -0.24728 -0.54923 D10 3.06018 -0.00147 0.00214 0.00320 0.00533 3.06551 D11 -1.18201 -0.00153 0.00354 0.00328 0.00681 -1.17520 D12 0.93034 -0.00091 -0.00150 0.00140 -0.00015 0.93019 D13 -1.23512 0.00140 -0.01814 -0.00435 -0.02244 -1.25756 D14 0.80587 0.00134 -0.01673 -0.00428 -0.02096 0.78491 D15 2.91822 0.00196 -0.02178 -0.00615 -0.02792 2.89030 D16 0.91042 0.00044 -0.00655 -0.00110 -0.00765 0.90277 D17 2.95141 0.00038 -0.00514 -0.00102 -0.00617 2.94524 D18 -1.21942 0.00100 -0.01019 -0.00290 -0.01314 -1.23255 D19 1.01925 0.00039 -0.00240 0.00018 -0.00217 1.01707 D20 -0.99996 -0.00125 0.01072 0.00451 0.01516 -0.98479 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.12239 0.00164 -0.01312 -0.00433 -0.01734 -1.13973 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.99996 0.00125 -0.01072 -0.00451 -0.01516 0.98479 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.12239 -0.00164 0.01312 0.00433 0.01734 1.13973 D27 -1.01925 -0.00039 0.00240 -0.00018 0.00217 -1.01707 D28 -2.91822 -0.00196 0.02178 0.00615 0.02792 -2.89030 D29 -0.93034 0.00091 0.00150 -0.00140 0.00015 -0.93019 D30 1.21942 -0.00100 0.01019 0.00290 0.01314 1.23255 D31 -0.80587 -0.00134 0.01673 0.00428 0.02096 -0.78491 D32 1.18201 0.00153 -0.00354 -0.00328 -0.00681 1.17520 D33 -2.95141 -0.00038 0.00514 0.00102 0.00617 -2.94524 D34 1.23512 -0.00140 0.01814 0.00435 0.02244 1.25756 D35 -3.06018 0.00147 -0.00214 -0.00320 -0.00533 -3.06551 D36 -0.91042 -0.00044 0.00655 0.00110 0.00765 -0.90277 D37 2.38868 0.00049 0.15427 0.09202 0.24626 2.63495 D38 -1.79633 0.00042 0.15522 0.09216 0.24746 -1.54887 D39 0.30195 0.00034 0.15521 0.09204 0.24728 0.54923 D40 0.25964 0.00036 0.15002 0.09138 0.24142 0.50106 D41 2.35782 0.00029 0.15097 0.09152 0.24262 2.60043 D42 -1.82709 0.00021 0.15095 0.09141 0.24243 -1.58466 D43 -1.77740 0.00110 0.15060 0.09120 0.24164 -1.53576 D44 0.32077 0.00102 0.15155 0.09133 0.24284 0.56361 D45 2.41905 0.00094 0.15153 0.09122 0.24266 2.66171 Item Value Threshold Converged? Maximum Force 0.008373 0.000450 NO RMS Force 0.002027 0.000300 NO Maximum Displacement 0.415038 0.001800 NO RMS Displacement 0.110776 0.001200 NO Predicted change in Energy=-8.868341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712748 3.335152 -0.181097 2 1 0 0.978320 2.291251 -0.343127 3 1 0 -0.372499 3.326780 -0.093002 4 6 0 1.185493 4.260633 -1.355949 5 1 0 2.108779 3.922050 -1.824115 6 1 0 0.453013 4.333238 -2.159073 7 1 0 1.360197 5.276072 -0.995555 8 6 0 1.319816 3.758805 1.180509 9 1 0 1.153199 4.821652 1.366081 10 1 0 0.820050 3.227374 1.988589 11 6 0 2.853767 3.466983 1.290383 12 1 0 3.353534 3.998414 0.482303 13 1 0 3.020384 2.404136 1.104811 14 6 0 3.460835 3.890636 2.651989 15 1 0 4.546083 3.899008 2.563894 16 1 0 3.195264 4.934536 2.814019 17 6 0 2.988090 2.965155 3.826841 18 1 0 3.720570 2.892549 4.629965 19 1 0 2.064804 3.303738 4.295007 20 1 0 2.813386 1.949716 3.466447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089271 0.000000 3 H 1.088849 1.720347 0.000000 4 C 1.568528 2.224228 2.212341 0.000000 5 H 2.234471 2.476039 3.083478 1.089162 0.000000 6 H 2.230701 2.782682 2.441941 1.089407 1.738630 7 H 2.202204 3.079066 2.759815 1.091569 1.755068 8 C 1.549833 2.142849 2.161575 2.589110 3.110767 9 H 2.190305 3.058578 2.586759 2.779430 3.449603 10 H 2.175009 2.517593 2.401057 3.519532 4.084129 11 C 2.601268 2.751001 3.513148 3.227397 3.234531 12 H 2.802457 3.039306 3.829542 2.854528 2.621986 13 H 2.800988 2.505853 3.714524 3.587303 3.422527 14 C 3.985839 4.206142 4.748406 4.623596 4.675954 15 H 4.748406 4.874894 5.619519 5.175858 5.019522 16 H 4.206142 4.676470 4.874894 4.677815 4.870099 17 C 4.623596 4.677815 5.175858 5.638167 5.798460 18 H 5.691151 5.710792 6.264838 6.642999 6.731485 19 H 4.675954 4.870099 5.019522 5.798460 6.150438 20 H 4.431331 4.242284 4.971504 5.589801 5.690046 6 7 8 9 10 6 H 0.000000 7 H 1.750912 0.000000 8 C 3.497732 2.653109 0.000000 9 H 3.627053 2.413850 1.091715 0.000000 10 H 4.308219 3.659787 1.088659 1.743624 0.000000 11 C 4.291010 3.275526 1.565324 2.175498 2.163541 12 H 3.937257 2.791033 2.163541 2.510031 3.046628 13 H 4.578839 3.926293 2.175498 3.065783 2.510031 14 C 5.691151 4.431331 2.601268 2.800988 2.802457 15 H 6.264838 4.971504 3.513148 3.714524 3.829542 16 H 5.710792 4.242284 2.751001 2.505853 3.039306 17 C 6.642999 5.589801 3.227397 3.587303 2.854528 18 H 7.670955 6.549734 4.291010 4.578839 3.937257 19 H 6.731485 5.690046 3.234531 3.422527 2.621986 20 H 6.549734 5.752032 3.275526 3.926293 2.791033 11 12 13 14 15 11 C 0.000000 12 H 1.088659 0.000000 13 H 1.091715 1.743624 0.000000 14 C 1.549833 2.175009 2.190305 0.000000 15 H 2.161575 2.401057 2.586759 1.088849 0.000000 16 H 2.142849 2.517593 3.058578 1.089271 1.720347 17 C 2.589110 3.519532 2.779430 1.568528 2.212341 18 H 3.497732 4.308219 3.627053 2.230701 2.441941 19 H 3.110767 4.084129 3.449603 2.234471 3.083478 20 H 2.653109 3.659787 2.413850 2.202204 2.759815 16 17 18 19 20 16 H 0.000000 17 C 2.224228 0.000000 18 H 2.782682 1.089407 0.000000 19 H 2.476039 1.089162 1.738630 0.000000 20 H 3.079066 1.091569 1.750912 1.755068 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374043 -0.277742 -1.416543 2 1 0 -1.108472 -1.321642 -1.578573 3 1 0 -2.459291 -0.286114 -1.328448 4 6 0 -0.901299 0.647739 -2.591395 5 1 0 0.021987 0.309156 -3.059561 6 1 0 -1.633779 0.720345 -3.394519 7 1 0 -0.726595 1.663178 -2.231001 8 6 0 -0.766976 0.145911 -0.054937 9 1 0 -0.933593 1.208758 0.130635 10 1 0 -1.266742 -0.385520 0.753143 11 6 0 0.766976 -0.145911 0.054937 12 1 0 1.266742 0.385520 -0.753143 13 1 0 0.933593 -1.208758 -0.130635 14 6 0 1.374043 0.277742 1.416543 15 1 0 2.459291 0.286114 1.328448 16 1 0 1.108472 1.321642 1.578573 17 6 0 0.901299 -0.647739 2.591395 18 1 0 1.633779 -0.720345 3.394519 19 1 0 -0.021987 -0.309156 3.059561 20 1 0 0.726595 -1.663178 2.231001 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6724780 1.4049872 1.3058825 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.3409137610 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.060665786 A.U. after 10 cycles Convg = 0.5667D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002670920 0.000365650 0.002416476 2 1 0.002814771 0.003958328 -0.005960845 3 1 0.002395472 0.007165461 -0.002614617 4 6 -0.001030002 0.000027264 -0.001249724 5 1 -0.001688158 -0.001951007 0.006329859 6 1 -0.000999906 -0.003505647 0.004916773 7 1 -0.001988378 -0.004660887 0.000254605 8 6 0.008559235 -0.000993752 0.009280128 9 1 -0.000088454 -0.003259809 -0.003761283 10 1 -0.000690269 -0.000556056 -0.003232730 11 6 -0.008559235 0.000993752 -0.009280128 12 1 0.000690269 0.000556056 0.003232730 13 1 0.000088454 0.003259809 0.003761283 14 6 -0.002670920 -0.000365650 -0.002416476 15 1 -0.002395472 -0.007165461 0.002614617 16 1 -0.002814771 -0.003958328 0.005960845 17 6 0.001030002 -0.000027264 0.001249724 18 1 0.000999906 0.003505647 -0.004916773 19 1 0.001688158 0.001951007 -0.006329859 20 1 0.001988378 0.004660887 -0.000254605 ------------------------------------------------------------------- Cartesian Forces: Max 0.009280128 RMS 0.003851787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015352013 RMS 0.003677044 Search for a local minimum. Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.50D-04 DEPred=-8.87D-04 R= 7.33D-01 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 3.1456D+00 3.1194D+00 Trust test= 7.33D-01 RLast= 1.04D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00237 0.00237 0.00499 0.02681 Eigenvalues --- 0.03360 0.03836 0.04347 0.04614 0.04711 Eigenvalues --- 0.04878 0.05555 0.06003 0.06785 0.06801 Eigenvalues --- 0.06992 0.07001 0.08391 0.08929 0.08958 Eigenvalues --- 0.10387 0.12244 0.12254 0.12505 0.12879 Eigenvalues --- 0.15193 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.17114 0.21811 0.21904 0.23656 0.26846 Eigenvalues --- 0.28519 0.30421 0.31372 0.36847 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37253 0.37349 Eigenvalues --- 0.37675 0.38342 0.53930 1.47932 RFO step: Lambda=-1.12037076D-03 EMin= 6.66883412D-04 Quartic linear search produced a step of 0.02992. Iteration 1 RMS(Cart)= 0.02920189 RMS(Int)= 0.00075993 Iteration 2 RMS(Cart)= 0.00078926 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000189 ClnCor: largest displacement from symmetrization is 2.64D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05842 -0.00222 0.00012 0.00049 0.00061 2.05903 R2 2.05763 -0.00265 0.00012 0.00032 0.00044 2.05807 R3 2.96409 -0.01535 0.00023 -0.00983 -0.00961 2.95448 R4 2.92876 -0.00483 0.00016 0.00109 0.00126 2.93002 R5 2.05822 -0.00355 0.00015 -0.00003 0.00013 2.05835 R6 2.05868 -0.00319 0.00016 0.00056 0.00072 2.05940 R7 2.06277 -0.00457 0.00020 -0.00016 0.00005 2.06281 R8 2.06304 -0.00380 0.00013 -0.00040 -0.00027 2.06277 R9 2.05727 -0.00181 0.00009 -0.00081 -0.00072 2.05655 R10 2.95803 -0.01084 0.00064 0.00022 0.00086 2.95889 R11 2.05727 -0.00181 0.00009 -0.00081 -0.00072 2.05655 R12 2.06304 -0.00380 0.00013 -0.00040 -0.00027 2.06277 R13 2.92876 -0.00483 0.00016 0.00109 0.00126 2.93002 R14 2.05763 -0.00265 0.00012 0.00032 0.00044 2.05807 R15 2.05842 -0.00222 0.00012 0.00049 0.00061 2.05903 R16 2.96409 -0.01535 0.00023 -0.00983 -0.00961 2.95448 R17 2.05868 -0.00319 0.00016 0.00056 0.00072 2.05940 R18 2.05822 -0.00355 0.00015 -0.00003 0.00013 2.05835 R19 2.06277 -0.00457 0.00020 -0.00016 0.00005 2.06281 A1 1.82107 0.00359 -0.00056 0.00253 0.00196 1.82303 A2 1.96119 -0.00558 0.00060 0.00074 0.00134 1.96254 A3 1.87251 0.00219 -0.00031 0.00117 0.00085 1.87336 A4 1.94500 -0.00365 0.00049 -0.00442 -0.00393 1.94108 A5 1.89803 0.00022 -0.00004 -0.00236 -0.00239 1.89564 A6 1.95919 0.00349 -0.00024 0.00240 0.00216 1.96135 A7 1.97581 -0.00590 0.00038 -0.00299 -0.00261 1.97320 A8 1.97019 -0.00544 0.00046 0.00023 0.00069 1.97088 A9 1.92818 -0.00056 -0.00016 0.00054 0.00038 1.92856 A10 1.84814 0.00627 -0.00044 0.00103 0.00058 1.84872 A11 1.87070 0.00335 -0.00012 0.00117 0.00105 1.87175 A12 1.86399 0.00338 -0.00018 0.00025 0.00007 1.86406 A13 1.93444 -0.00103 0.00037 -0.00138 -0.00102 1.93342 A14 1.91651 -0.00082 0.00016 -0.00459 -0.00443 1.91208 A15 1.97638 -0.00245 0.00014 0.00215 0.00229 1.97867 A16 1.85356 0.00071 -0.00022 0.00178 0.00155 1.85511 A17 1.89561 0.00133 -0.00016 -0.00013 -0.00030 1.89531 A18 1.88258 0.00258 -0.00033 0.00229 0.00197 1.88455 A19 1.88258 0.00258 -0.00033 0.00229 0.00197 1.88455 A20 1.89561 0.00133 -0.00016 -0.00013 -0.00030 1.89531 A21 1.97638 -0.00245 0.00014 0.00215 0.00229 1.97867 A22 1.85356 0.00071 -0.00022 0.00178 0.00155 1.85511 A23 1.91651 -0.00082 0.00016 -0.00459 -0.00443 1.91208 A24 1.93444 -0.00103 0.00037 -0.00138 -0.00102 1.93342 A25 1.89803 0.00022 -0.00004 -0.00236 -0.00239 1.89564 A26 1.87251 0.00219 -0.00031 0.00117 0.00085 1.87336 A27 1.95919 0.00349 -0.00024 0.00240 0.00216 1.96135 A28 1.82107 0.00359 -0.00056 0.00253 0.00196 1.82303 A29 1.94500 -0.00365 0.00049 -0.00442 -0.00393 1.94108 A30 1.96119 -0.00558 0.00060 0.00074 0.00134 1.96254 A31 1.97019 -0.00544 0.00046 0.00023 0.00069 1.97088 A32 1.97581 -0.00590 0.00038 -0.00299 -0.00261 1.97320 A33 1.92818 -0.00056 -0.00016 0.00054 0.00038 1.92856 A34 1.84814 0.00627 -0.00044 0.00103 0.00058 1.84872 A35 1.86399 0.00338 -0.00018 0.00025 0.00007 1.86406 A36 1.87070 0.00335 -0.00012 0.00117 0.00105 1.87175 D1 -0.56361 -0.00156 -0.00727 -0.05906 -0.06633 -0.62994 D2 1.53576 -0.00172 -0.00723 -0.05976 -0.06698 1.46877 D3 -2.66171 -0.00144 -0.00726 -0.05891 -0.06617 -2.72788 D4 -2.60043 -0.00008 -0.00726 -0.05982 -0.06708 -2.66752 D5 -0.50106 -0.00024 -0.00722 -0.06051 -0.06774 -0.56880 D6 1.58466 0.00004 -0.00725 -0.05967 -0.06692 1.51774 D7 1.54887 -0.00022 -0.00740 -0.05526 -0.06267 1.48620 D8 -2.63495 -0.00038 -0.00737 -0.05595 -0.06332 -2.69827 D9 -0.54923 -0.00010 -0.00740 -0.05511 -0.06251 -0.61173 D10 3.06551 -0.00268 0.00016 -0.00351 -0.00335 3.06216 D11 -1.17520 -0.00293 0.00020 -0.00496 -0.00476 -1.17996 D12 0.93019 -0.00187 0.00000 -0.00385 -0.00386 0.92633 D13 -1.25756 0.00267 -0.00067 -0.00113 -0.00180 -1.25936 D14 0.78491 0.00241 -0.00063 -0.00258 -0.00320 0.78171 D15 2.89030 0.00348 -0.00084 -0.00147 -0.00230 2.88800 D16 0.90277 0.00054 -0.00023 -0.00683 -0.00706 0.89571 D17 2.94524 0.00029 -0.00018 -0.00828 -0.00846 2.93678 D18 -1.23255 0.00136 -0.00039 -0.00717 -0.00756 -1.24012 D19 1.01707 0.00080 -0.00007 0.00280 0.00274 1.01981 D20 -0.98479 -0.00204 0.00045 -0.00040 0.00005 -0.98474 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.13973 0.00284 -0.00052 0.00320 0.00269 -1.13704 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.98479 0.00204 -0.00045 0.00040 -0.00005 0.98474 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.13973 -0.00284 0.00052 -0.00320 -0.00269 1.13704 D27 -1.01707 -0.00080 0.00007 -0.00280 -0.00274 -1.01981 D28 -2.89030 -0.00348 0.00084 0.00147 0.00230 -2.88800 D29 -0.93019 0.00187 0.00000 0.00385 0.00386 -0.92633 D30 1.23255 -0.00136 0.00039 0.00717 0.00756 1.24012 D31 -0.78491 -0.00241 0.00063 0.00258 0.00320 -0.78171 D32 1.17520 0.00293 -0.00020 0.00496 0.00476 1.17996 D33 -2.94524 -0.00029 0.00018 0.00828 0.00846 -2.93678 D34 1.25756 -0.00267 0.00067 0.00113 0.00180 1.25936 D35 -3.06551 0.00268 -0.00016 0.00351 0.00335 -3.06216 D36 -0.90277 -0.00054 0.00023 0.00683 0.00706 -0.89571 D37 2.63495 0.00038 0.00737 0.05595 0.06332 2.69827 D38 -1.54887 0.00022 0.00740 0.05526 0.06267 -1.48620 D39 0.54923 0.00010 0.00740 0.05511 0.06251 0.61173 D40 0.50106 0.00024 0.00722 0.06051 0.06774 0.56880 D41 2.60043 0.00008 0.00726 0.05982 0.06708 2.66752 D42 -1.58466 -0.00004 0.00725 0.05967 0.06692 -1.51774 D43 -1.53576 0.00172 0.00723 0.05976 0.06698 -1.46877 D44 0.56361 0.00156 0.00727 0.05906 0.06633 0.62994 D45 2.66171 0.00144 0.00726 0.05891 0.06617 2.72788 Item Value Threshold Converged? Maximum Force 0.015352 0.000450 NO RMS Force 0.003677 0.000300 NO Maximum Displacement 0.117569 0.001800 NO RMS Displacement 0.029196 0.001200 NO Predicted change in Energy=-6.017948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708250 3.345472 -0.181609 2 1 0 0.965127 2.299041 -0.343508 3 1 0 -0.376933 3.347852 -0.089569 4 6 0 1.178461 4.264142 -1.356045 5 1 0 2.130570 3.954426 -1.784980 6 1 0 0.471182 4.289100 -2.184761 7 1 0 1.297982 5.293214 -1.012094 8 6 0 1.321201 3.766496 1.178932 9 1 0 1.165544 4.831500 1.360769 10 1 0 0.812896 3.241628 1.985459 11 6 0 2.852382 3.459292 1.291960 12 1 0 3.360687 3.984159 0.485433 13 1 0 3.008040 2.394288 1.110123 14 6 0 3.465333 3.880316 2.652501 15 1 0 4.550516 3.877935 2.560461 16 1 0 3.208456 4.926747 2.814400 17 6 0 2.995122 2.961646 3.826937 18 1 0 3.702402 2.936688 4.655653 19 1 0 2.043014 3.271362 4.255872 20 1 0 2.875601 1.932574 3.482986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089594 0.000000 3 H 1.089082 1.722097 0.000000 4 C 1.563443 2.220893 2.205176 0.000000 5 H 2.228142 2.485236 3.087057 1.089229 0.000000 6 H 2.226938 2.755818 2.448484 1.089787 1.739368 7 H 2.197996 3.085915 2.727787 1.091594 1.755822 8 C 1.550498 2.144303 2.160559 2.587303 3.078176 9 H 2.190051 3.059097 2.585328 2.775453 3.405330 10 H 2.172078 2.517088 2.394310 3.513520 4.057161 11 C 2.604163 2.753664 3.514188 3.234459 3.199020 12 H 2.808610 3.043924 3.834751 2.869066 2.582411 13 H 2.803989 2.509105 3.715721 3.595233 3.403764 14 C 3.989956 4.210407 4.750313 4.630934 4.634472 15 H 4.750313 4.876572 5.619911 5.182560 4.974419 16 H 4.210407 4.680784 4.876572 4.685353 4.823022 17 C 4.630934 4.685353 5.182560 5.644472 5.764259 18 H 5.703609 5.735056 6.271137 6.653790 6.707324 19 H 4.634472 4.823022 4.974419 5.764259 6.079978 20 H 4.485861 4.292582 5.034396 5.633180 5.691610 6 7 8 9 10 6 H 0.000000 7 H 1.751283 0.000000 8 C 3.508572 2.670580 0.000000 9 H 3.653371 2.420991 1.091570 0.000000 10 H 4.313317 3.664647 1.088277 1.744216 0.000000 11 C 4.294914 3.329879 1.565779 2.175572 2.165138 12 H 3.946158 2.865478 2.165138 2.510549 3.048388 13 H 4.569707 3.978929 2.175572 3.065553 2.510549 14 C 5.703609 4.485861 2.604163 2.803989 2.808610 15 H 6.271137 5.034396 3.514188 3.715721 3.834751 16 H 5.735056 4.292582 2.753664 2.509105 3.043924 17 C 6.653790 5.633180 3.234459 3.595233 2.869066 18 H 7.685120 6.592253 4.294914 4.569707 3.946158 19 H 6.707324 5.691610 3.199020 3.403764 2.582411 20 H 6.592253 5.829968 3.329879 3.978929 2.865478 11 12 13 14 15 11 C 0.000000 12 H 1.088277 0.000000 13 H 1.091570 1.744216 0.000000 14 C 1.550498 2.172078 2.190051 0.000000 15 H 2.160559 2.394310 2.585328 1.089082 0.000000 16 H 2.144303 2.517088 3.059097 1.089594 1.722097 17 C 2.587303 3.513520 2.775453 1.563443 2.205176 18 H 3.508572 4.313317 3.653371 2.226938 2.448484 19 H 3.078176 4.057161 3.405330 2.228142 3.087057 20 H 2.670580 3.664647 2.420991 2.197996 2.727787 16 17 18 19 20 16 H 0.000000 17 C 2.220893 0.000000 18 H 2.755818 1.089787 0.000000 19 H 2.485236 1.089229 1.739368 0.000000 20 H 3.085915 1.091594 1.751283 1.755822 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378542 -0.267422 -1.417055 2 1 0 -1.121664 -1.313853 -1.578954 3 1 0 -2.463725 -0.265041 -1.325015 4 6 0 -0.908331 0.651248 -2.591491 5 1 0 0.043778 0.341532 -3.020426 6 1 0 -1.615610 0.676206 -3.420207 7 1 0 -0.788810 1.680320 -2.247540 8 6 0 -0.765590 0.153602 -0.056514 9 1 0 -0.921248 1.218606 0.125323 10 1 0 -1.273895 -0.371265 0.750013 11 6 0 0.765590 -0.153602 0.056514 12 1 0 1.273895 0.371265 -0.750013 13 1 0 0.921248 -1.218606 -0.125323 14 6 0 1.378542 0.267422 1.417055 15 1 0 2.463725 0.265041 1.325015 16 1 0 1.121664 1.313853 1.578954 17 6 0 0.908331 -0.651248 2.591491 18 1 0 1.615610 -0.676206 3.420207 19 1 0 -0.043778 -0.341532 3.020426 20 1 0 0.788810 -1.680320 2.247540 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7201242 1.4005517 1.3033268 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 247.3308578876 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.061749949 A.U. after 9 cycles Convg = 0.9719D-09 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001922466 -0.000157358 0.003512044 2 1 0.002696436 0.004111205 -0.005925032 3 1 0.002494592 0.006693599 -0.002509726 4 6 -0.000344437 0.000572608 -0.002425274 5 1 -0.001841526 -0.001625584 0.006075450 6 1 -0.000871383 -0.003467875 0.005078062 7 1 -0.001718316 -0.004696725 0.000339931 8 6 0.008637738 -0.001034084 0.008710248 9 1 -0.000190790 -0.003209331 -0.003601512 10 1 -0.000430903 -0.000492625 -0.002779661 11 6 -0.008637738 0.001034084 -0.008710248 12 1 0.000430903 0.000492625 0.002779661 13 1 0.000190790 0.003209331 0.003601512 14 6 -0.001922466 0.000157358 -0.003512044 15 1 -0.002494592 -0.006693599 0.002509726 16 1 -0.002696436 -0.004111205 0.005925032 17 6 0.000344437 -0.000572608 0.002425274 18 1 0.000871383 0.003467875 -0.005078062 19 1 0.001841526 0.001625584 -0.006075450 20 1 0.001718316 0.004696725 -0.000339931 ------------------------------------------------------------------- Cartesian Forces: Max 0.008710248 RMS 0.003779960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013664372 RMS 0.003506519 Search for a local minimum. Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.08D-03 DEPred=-6.02D-04 R= 1.80D+00 SS= 1.41D+00 RLast= 2.80D-01 DXNew= 5.0454D+00 8.3899D-01 Trust test= 1.80D+00 RLast= 2.80D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00237 0.00237 0.00498 0.02681 Eigenvalues --- 0.03352 0.03844 0.04342 0.04473 0.04714 Eigenvalues --- 0.04860 0.05555 0.05622 0.06795 0.06805 Eigenvalues --- 0.06991 0.07007 0.08002 0.08407 0.08973 Eigenvalues --- 0.09886 0.12267 0.12493 0.12515 0.12812 Eigenvalues --- 0.14977 0.15686 0.16000 0.16000 0.16000 Eigenvalues --- 0.16661 0.20188 0.21818 0.21911 0.23878 Eigenvalues --- 0.28519 0.29081 0.32884 0.34864 0.37184 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37267 0.37339 Eigenvalues --- 0.37461 0.38523 0.41090 0.53930 RFO step: Lambda=-6.76498708D-03 EMin= 3.26680061D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05115302 RMS(Int)= 0.00169057 Iteration 2 RMS(Cart)= 0.00165880 RMS(Int)= 0.00035449 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00035448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035448 ClnCor: largest displacement from symmetrization is 2.44D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 -0.00243 0.00122 -0.00945 -0.00823 2.05081 R2 2.05807 -0.00268 0.00088 -0.00823 -0.00735 2.05071 R3 2.95448 -0.01366 -0.01922 -0.04460 -0.06382 2.89066 R4 2.93002 -0.00495 0.00251 -0.01299 -0.01048 2.91954 R5 2.05835 -0.00354 0.00025 -0.01202 -0.01177 2.04657 R6 2.05940 -0.00338 0.00144 -0.01191 -0.01047 2.04893 R7 2.06281 -0.00451 0.00009 -0.01654 -0.01645 2.04637 R8 2.06277 -0.00370 -0.00055 -0.01038 -0.01092 2.05184 R9 2.05655 -0.00162 -0.00144 -0.00900 -0.01044 2.04611 R10 2.95889 -0.01124 0.00172 -0.05098 -0.04926 2.90963 R11 2.05655 -0.00162 -0.00144 -0.00900 -0.01044 2.04611 R12 2.06277 -0.00370 -0.00055 -0.01038 -0.01092 2.05184 R13 2.93002 -0.00495 0.00251 -0.01299 -0.01048 2.91954 R14 2.05807 -0.00268 0.00088 -0.00823 -0.00735 2.05071 R15 2.05903 -0.00243 0.00122 -0.00945 -0.00823 2.05081 R16 2.95448 -0.01366 -0.01922 -0.04460 -0.06382 2.89066 R17 2.05940 -0.00338 0.00144 -0.01191 -0.01047 2.04893 R18 2.05835 -0.00354 0.00025 -0.01202 -0.01177 2.04657 R19 2.06281 -0.00451 0.00009 -0.01654 -0.01645 2.04637 A1 1.82303 0.00338 0.00393 0.04852 0.05096 1.87399 A2 1.96254 -0.00553 0.00268 -0.05411 -0.05190 1.91063 A3 1.87336 0.00235 0.00170 0.03070 0.03271 1.90606 A4 1.94108 -0.00325 -0.00785 -0.04222 -0.05035 1.89073 A5 1.89564 0.00031 -0.00478 0.00317 -0.00157 1.89407 A6 1.96135 0.00303 0.00432 0.01908 0.02373 1.98509 A7 1.97320 -0.00541 -0.00522 -0.03299 -0.03863 1.93456 A8 1.97088 -0.00552 0.00138 -0.04154 -0.04058 1.93030 A9 1.92856 -0.00067 0.00076 0.00383 0.00461 1.93317 A10 1.84872 0.00606 0.00116 0.03875 0.03908 1.88780 A11 1.87175 0.00316 0.00210 0.01658 0.01869 1.89044 A12 1.86406 0.00344 0.00014 0.02176 0.02194 1.88600 A13 1.93342 -0.00095 -0.00203 -0.02868 -0.03073 1.90270 A14 1.91208 -0.00036 -0.00885 -0.01529 -0.02415 1.88793 A15 1.97867 -0.00282 0.00458 -0.00675 -0.00207 1.97660 A16 1.85511 0.00056 0.00310 0.01876 0.02106 1.87617 A17 1.89531 0.00150 -0.00059 0.01683 0.01598 1.91129 A18 1.88455 0.00238 0.00393 0.01811 0.02189 1.90644 A19 1.88455 0.00238 0.00393 0.01811 0.02189 1.90644 A20 1.89531 0.00150 -0.00059 0.01683 0.01598 1.91129 A21 1.97867 -0.00282 0.00458 -0.00675 -0.00207 1.97660 A22 1.85511 0.00056 0.00310 0.01876 0.02106 1.87617 A23 1.91208 -0.00036 -0.00885 -0.01529 -0.02415 1.88793 A24 1.93342 -0.00095 -0.00203 -0.02868 -0.03073 1.90270 A25 1.89564 0.00031 -0.00478 0.00317 -0.00157 1.89407 A26 1.87336 0.00235 0.00170 0.03070 0.03271 1.90606 A27 1.96135 0.00303 0.00432 0.01908 0.02373 1.98509 A28 1.82303 0.00338 0.00393 0.04852 0.05096 1.87399 A29 1.94108 -0.00325 -0.00785 -0.04222 -0.05035 1.89073 A30 1.96254 -0.00553 0.00268 -0.05411 -0.05190 1.91063 A31 1.97088 -0.00552 0.00138 -0.04154 -0.04058 1.93030 A32 1.97320 -0.00541 -0.00522 -0.03299 -0.03863 1.93456 A33 1.92856 -0.00067 0.00076 0.00383 0.00461 1.93317 A34 1.84872 0.00606 0.00116 0.03875 0.03908 1.88780 A35 1.86406 0.00344 0.00014 0.02176 0.02194 1.88600 A36 1.87175 0.00316 0.00210 0.01658 0.01869 1.89044 D1 -0.62994 -0.00151 -0.13266 0.03652 -0.09588 -0.72582 D2 1.46877 -0.00162 -0.13397 0.03237 -0.10088 1.36789 D3 -2.72788 -0.00140 -0.13234 0.03499 -0.09687 -2.82475 D4 -2.66752 -0.00007 -0.13417 0.03802 -0.09671 -2.76422 D5 -0.56880 -0.00018 -0.13548 0.03387 -0.10171 -0.67051 D6 1.51774 0.00004 -0.13385 0.03649 -0.09770 1.42004 D7 1.48620 -0.00028 -0.12533 0.05100 -0.07470 1.41150 D8 -2.69827 -0.00039 -0.12664 0.04685 -0.07971 -2.77797 D9 -0.61173 -0.00017 -0.12501 0.04947 -0.07569 -0.68743 D10 3.06216 -0.00272 -0.00671 -0.02442 -0.03119 3.03097 D11 -1.17996 -0.00281 -0.00951 -0.02771 -0.03714 -1.21710 D12 0.92633 -0.00192 -0.00771 -0.01998 -0.02774 0.89859 D13 -1.25936 0.00250 -0.00360 0.04840 0.04490 -1.21445 D14 0.78171 0.00241 -0.00640 0.04511 0.03895 0.82066 D15 2.88800 0.00330 -0.00461 0.05285 0.04835 2.93635 D16 0.89571 0.00063 -0.01412 0.00973 -0.00458 0.89113 D17 2.93678 0.00053 -0.01692 0.00644 -0.01053 2.92625 D18 -1.24012 0.00143 -0.01513 0.01418 -0.00113 -1.24125 D19 1.01981 0.00060 0.00547 0.01093 0.01655 1.03636 D20 -0.98474 -0.00206 0.00010 -0.02916 -0.02926 -1.01401 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.13704 0.00266 0.00537 0.04009 0.04582 -1.09122 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.98474 0.00206 -0.00010 0.02916 0.02926 1.01401 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.13704 -0.00266 -0.00537 -0.04009 -0.04582 1.09122 D27 -1.01981 -0.00060 -0.00547 -0.01093 -0.01655 -1.03636 D28 -2.88800 -0.00330 0.00461 -0.05285 -0.04835 -2.93635 D29 -0.92633 0.00192 0.00771 0.01998 0.02774 -0.89859 D30 1.24012 -0.00143 0.01513 -0.01418 0.00113 1.24125 D31 -0.78171 -0.00241 0.00640 -0.04511 -0.03895 -0.82066 D32 1.17996 0.00281 0.00951 0.02771 0.03714 1.21710 D33 -2.93678 -0.00053 0.01692 -0.00644 0.01053 -2.92625 D34 1.25936 -0.00250 0.00360 -0.04840 -0.04490 1.21445 D35 -3.06216 0.00272 0.00671 0.02442 0.03119 -3.03097 D36 -0.89571 -0.00063 0.01412 -0.00973 0.00458 -0.89113 D37 2.69827 0.00039 0.12664 -0.04685 0.07971 2.77797 D38 -1.48620 0.00028 0.12533 -0.05100 0.07470 -1.41150 D39 0.61173 0.00017 0.12501 -0.04947 0.07569 0.68743 D40 0.56880 0.00018 0.13548 -0.03387 0.10171 0.67051 D41 2.66752 0.00007 0.13417 -0.03802 0.09671 2.76422 D42 -1.51774 -0.00004 0.13385 -0.03649 0.09770 -1.42004 D43 -1.46877 0.00162 0.13397 -0.03237 0.10088 -1.36789 D44 0.62994 0.00151 0.13266 -0.03652 0.09588 0.72582 D45 2.72788 0.00140 0.13234 -0.03499 0.09687 2.82475 Item Value Threshold Converged? Maximum Force 0.013664 0.000450 NO RMS Force 0.003507 0.000300 NO Maximum Displacement 0.180292 0.001800 NO RMS Displacement 0.051454 0.001200 NO Predicted change in Energy=-5.115291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722272 3.372028 -0.178299 2 1 0 0.976385 2.339520 -0.395326 3 1 0 -0.358524 3.430103 -0.099881 4 6 0 1.168883 4.261960 -1.339528 5 1 0 2.145088 3.962970 -1.700801 6 1 0 0.467938 4.193693 -2.163909 7 1 0 1.223295 5.298269 -1.030085 8 6 0 1.335235 3.771132 1.182537 9 1 0 1.175951 4.832884 1.344554 10 1 0 0.803161 3.239559 1.961434 11 6 0 2.838349 3.454656 1.288355 12 1 0 3.370422 3.986229 0.509458 13 1 0 2.997632 2.392904 1.126338 14 6 0 3.451312 3.853760 2.649191 15 1 0 4.532107 3.795684 2.570773 16 1 0 3.197198 4.886268 2.866218 17 6 0 3.004700 2.963828 3.810420 18 1 0 3.705646 3.032094 4.634801 19 1 0 2.028495 3.262818 4.171693 20 1 0 2.950288 1.927519 3.500977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085241 0.000000 3 H 1.085191 1.748897 0.000000 4 C 1.529671 2.150430 2.135809 0.000000 5 H 2.166017 2.388665 3.019100 1.083000 0.000000 6 H 2.163901 2.612348 2.350812 1.084246 1.755146 7 H 2.164940 3.036129 2.618677 1.082890 1.755729 8 C 1.544954 2.160541 2.151677 2.574761 3.001050 9 H 2.158473 3.046945 2.531561 2.744139 3.312123 10 H 2.145355 2.528715 2.373782 3.474969 3.966870 11 C 2.575982 2.746856 3.485369 3.216306 3.110313 12 H 2.804096 3.043303 3.819111 2.888174 2.527296 13 H 2.799648 2.530563 3.720642 3.594189 3.344347 14 C 3.959094 4.205623 4.717174 4.613674 4.543190 15 H 4.717174 4.854000 5.584292 5.178720 4.896140 16 H 4.205623 4.696339 4.854000 4.710852 4.776722 17 C 4.613674 4.710852 5.178720 5.619371 5.666637 18 H 5.672919 5.764608 6.252447 6.606084 6.591033 19 H 4.543190 4.776722 4.896140 5.666637 5.915233 20 H 4.537371 4.387165 5.115875 5.661582 5.643571 6 7 8 9 10 6 H 0.000000 7 H 1.753912 0.000000 8 C 3.482738 2.690794 0.000000 9 H 3.635816 2.420275 1.085789 0.000000 10 H 4.247494 3.655678 1.082752 1.748771 0.000000 11 C 4.252429 3.373792 1.539710 2.160147 2.154366 12 H 3.951499 2.949881 2.154366 2.495979 3.042463 13 H 4.524149 4.029836 2.160147 3.052809 2.495979 14 C 5.672919 4.537371 2.575982 2.799648 2.804096 15 H 6.252447 5.115875 3.485369 3.720642 3.819111 16 H 5.764608 4.387165 2.746856 2.530563 3.043303 17 C 6.606084 5.661582 3.216306 3.594189 2.888174 18 H 7.619352 6.586998 4.252429 4.524149 3.951499 19 H 6.591033 5.643571 3.110313 3.344347 2.527296 20 H 6.586998 5.905504 3.373792 4.029836 2.949881 11 12 13 14 15 11 C 0.000000 12 H 1.082752 0.000000 13 H 1.085789 1.748771 0.000000 14 C 1.544954 2.145355 2.158473 0.000000 15 H 2.151677 2.373782 2.531561 1.085191 0.000000 16 H 2.160541 2.528715 3.046945 1.085241 1.748897 17 C 2.574761 3.474969 2.744139 1.529671 2.135809 18 H 3.482738 4.247494 3.635816 2.163901 2.350812 19 H 3.001050 3.966870 3.312123 2.166017 3.019100 20 H 2.690794 3.655678 2.420275 2.164940 2.618677 16 17 18 19 20 16 H 0.000000 17 C 2.150430 0.000000 18 H 2.612348 1.084246 0.000000 19 H 2.388665 1.083000 1.755146 0.000000 20 H 3.036129 1.082890 1.753912 1.755729 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364520 -0.240866 -1.413745 2 1 0 -1.110406 -1.273374 -1.630772 3 1 0 -2.445315 -0.182791 -1.335327 4 6 0 -0.917909 0.649066 -2.574974 5 1 0 0.058297 0.350076 -2.936247 6 1 0 -1.618854 0.580799 -3.399355 7 1 0 -0.863497 1.685375 -2.265531 8 6 0 -0.751557 0.158238 -0.052909 9 1 0 -0.910840 1.219990 0.109108 10 1 0 -1.283631 -0.373335 0.725988 11 6 0 0.751557 -0.158238 0.052909 12 1 0 1.283631 0.373335 -0.725988 13 1 0 0.910840 -1.219990 -0.109108 14 6 0 1.364520 0.240866 1.413745 15 1 0 2.445315 0.182791 1.335327 16 1 0 1.110406 1.273374 1.630772 17 6 0 0.917909 -0.649066 2.574974 18 1 0 1.618854 -0.580799 3.399355 19 1 0 -0.058297 -0.350076 2.936247 20 1 0 0.863497 -1.685375 2.265531 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1129232 1.4108453 1.3191806 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.5656228786 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.065503161 A.U. after 9 cycles Convg = 0.4620D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004235732 -0.001946373 0.005256599 2 1 -0.001587436 -0.000791577 0.000465433 3 1 -0.000322052 -0.000956345 0.001508990 4 6 0.004155521 0.001677720 -0.004403806 5 1 0.001030410 0.001776804 -0.000878430 6 1 0.001242183 -0.000384284 -0.001151903 7 1 -0.000667532 0.001758999 -0.000322300 8 6 -0.000009875 -0.002974201 -0.001452909 9 1 0.000107021 0.000338132 0.000507917 10 1 -0.000241373 -0.000394570 0.002318543 11 6 0.000009875 0.002974201 0.001452909 12 1 0.000241373 0.000394570 -0.002318543 13 1 -0.000107021 -0.000338132 -0.000507917 14 6 0.004235732 0.001946373 -0.005256599 15 1 0.000322052 0.000956345 -0.001508990 16 1 0.001587436 0.000791577 -0.000465433 17 6 -0.004155521 -0.001677720 0.004403806 18 1 -0.001242183 0.000384284 0.001151903 19 1 -0.001030410 -0.001776804 0.000878430 20 1 0.000667532 -0.001758999 0.000322300 ------------------------------------------------------------------- Cartesian Forces: Max 0.005256599 RMS 0.002033704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009620505 RMS 0.001706572 Search for a local minimum. Step number 12 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.75D-03 DEPred=-5.12D-03 R= 7.34D-01 SS= 1.41D+00 RLast= 4.73D-01 DXNew= 5.0454D+00 1.4197D+00 Trust test= 7.34D-01 RLast= 4.73D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00237 0.00237 0.00495 0.02681 Eigenvalues --- 0.03412 0.03855 0.04308 0.04756 0.04757 Eigenvalues --- 0.04941 0.05487 0.05602 0.07101 0.07122 Eigenvalues --- 0.07131 0.07139 0.08335 0.08600 0.09152 Eigenvalues --- 0.09923 0.12219 0.12504 0.12604 0.12917 Eigenvalues --- 0.15121 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.16689 0.21959 0.21974 0.23001 0.24502 Eigenvalues --- 0.28519 0.29403 0.33831 0.36537 0.37197 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37279 0.37406 Eigenvalues --- 0.37530 0.38839 0.40348 0.53930 RFO step: Lambda=-2.89145504D-03 EMin= 3.10587138D-04 Quartic linear search produced a step of -0.14826. Iteration 1 RMS(Cart)= 0.08185196 RMS(Int)= 0.00599517 Iteration 2 RMS(Cart)= 0.00629408 RMS(Int)= 0.00004826 Iteration 3 RMS(Cart)= 0.00003118 RMS(Int)= 0.00004189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004189 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05081 0.00029 0.00122 0.00182 0.00304 2.05385 R2 2.05071 0.00038 0.00109 0.00137 0.00246 2.05318 R3 2.89066 0.00962 0.00946 0.00567 0.01513 2.90579 R4 2.91954 -0.00056 0.00155 -0.00086 0.00070 2.92024 R5 2.04657 0.00073 0.00175 0.00136 0.00311 2.04968 R6 2.04893 0.00010 0.00155 0.00143 0.00299 2.05191 R7 2.04637 0.00156 0.00244 0.00249 0.00493 2.05130 R8 2.05184 0.00039 0.00162 0.00114 0.00276 2.05460 R9 2.04611 0.00198 0.00155 0.00152 0.00306 2.04917 R10 2.90963 0.00000 0.00730 0.00630 0.01360 2.92323 R11 2.04611 0.00198 0.00155 0.00152 0.00306 2.04917 R12 2.05184 0.00039 0.00162 0.00114 0.00276 2.05460 R13 2.91954 -0.00056 0.00155 -0.00086 0.00070 2.92024 R14 2.05071 0.00038 0.00109 0.00137 0.00246 2.05318 R15 2.05081 0.00029 0.00122 0.00182 0.00304 2.05385 R16 2.89066 0.00962 0.00946 0.00567 0.01513 2.90579 R17 2.04893 0.00010 0.00155 0.00143 0.00299 2.05191 R18 2.04657 0.00073 0.00175 0.00136 0.00311 2.04968 R19 2.04637 0.00156 0.00244 0.00249 0.00493 2.05130 A1 1.87399 -0.00107 -0.00756 -0.00029 -0.00765 1.86634 A2 1.91063 0.00095 0.00770 0.00085 0.00857 1.91920 A3 1.90606 0.00025 -0.00485 -0.00033 -0.00520 1.90087 A4 1.89073 0.00234 0.00746 0.00280 0.01031 1.90104 A5 1.89407 0.00047 0.00023 0.00384 0.00410 1.89817 A6 1.98509 -0.00285 -0.00352 -0.00652 -0.01008 1.97501 A7 1.93456 0.00231 0.00573 0.00188 0.00767 1.94223 A8 1.93030 0.00095 0.00602 0.00200 0.00807 1.93837 A9 1.93317 0.00013 -0.00068 -0.00323 -0.00391 1.92926 A10 1.88780 -0.00162 -0.00579 -0.00235 -0.00804 1.87975 A11 1.89044 -0.00126 -0.00277 0.00125 -0.00152 1.88893 A12 1.88600 -0.00067 -0.00325 0.00042 -0.00283 1.88317 A13 1.90270 0.00066 0.00456 -0.00023 0.00433 1.90703 A14 1.88793 0.00142 0.00358 0.00030 0.00388 1.89181 A15 1.97660 -0.00176 0.00031 0.00143 0.00172 1.97832 A16 1.87617 -0.00050 -0.00312 -0.00039 -0.00342 1.87275 A17 1.91129 -0.00010 -0.00237 -0.00360 -0.00594 1.90535 A18 1.90644 0.00034 -0.00325 0.00246 -0.00077 1.90567 A19 1.90644 0.00034 -0.00325 0.00246 -0.00077 1.90567 A20 1.91129 -0.00010 -0.00237 -0.00360 -0.00594 1.90535 A21 1.97660 -0.00176 0.00031 0.00143 0.00172 1.97832 A22 1.87617 -0.00050 -0.00312 -0.00039 -0.00342 1.87275 A23 1.88793 0.00142 0.00358 0.00030 0.00388 1.89181 A24 1.90270 0.00066 0.00456 -0.00023 0.00433 1.90703 A25 1.89407 0.00047 0.00023 0.00384 0.00410 1.89817 A26 1.90606 0.00025 -0.00485 -0.00033 -0.00520 1.90087 A27 1.98509 -0.00285 -0.00352 -0.00652 -0.01008 1.97501 A28 1.87399 -0.00107 -0.00756 -0.00029 -0.00765 1.86634 A29 1.89073 0.00234 0.00746 0.00280 0.01031 1.90104 A30 1.91063 0.00095 0.00770 0.00085 0.00857 1.91920 A31 1.93030 0.00095 0.00602 0.00200 0.00807 1.93837 A32 1.93456 0.00231 0.00573 0.00188 0.00767 1.94223 A33 1.93317 0.00013 -0.00068 -0.00323 -0.00391 1.92926 A34 1.88780 -0.00162 -0.00579 -0.00235 -0.00804 1.87975 A35 1.88600 -0.00067 -0.00325 0.00042 -0.00283 1.88317 A36 1.89044 -0.00126 -0.00277 0.00125 -0.00152 1.88893 D1 -0.72582 -0.00022 0.01422 -0.19710 -0.18291 -0.90873 D2 1.36789 -0.00012 0.01496 -0.19750 -0.18262 1.18527 D3 -2.82475 -0.00026 0.01436 -0.19778 -0.18346 -3.00821 D4 -2.76422 -0.00078 0.01434 -0.19880 -0.18441 -2.94863 D5 -0.67051 -0.00068 0.01508 -0.19920 -0.18412 -0.85463 D6 1.42004 -0.00081 0.01449 -0.19948 -0.18496 1.23507 D7 1.41150 -0.00119 0.01108 -0.20145 -0.19034 1.22117 D8 -2.77797 -0.00109 0.01182 -0.20185 -0.19004 -2.96802 D9 -0.68743 -0.00122 0.01122 -0.20213 -0.19089 -0.87832 D10 3.03097 0.00003 0.00462 0.01684 0.02149 3.05246 D11 -1.21710 0.00057 0.00551 0.01641 0.02192 -1.19518 D12 0.89859 0.00086 0.00411 0.02066 0.02480 0.92339 D13 -1.21445 -0.00086 -0.00666 0.01846 0.01179 -1.20267 D14 0.82066 -0.00031 -0.00577 0.01804 0.01222 0.83288 D15 2.93635 -0.00002 -0.00717 0.02228 0.01510 2.95144 D16 0.89113 0.00059 0.00068 0.02051 0.02120 0.91234 D17 2.92625 0.00114 0.00156 0.02009 0.02164 2.94789 D18 -1.24125 0.00143 0.00017 0.02433 0.02451 -1.21673 D19 1.03636 -0.00088 -0.00245 -0.00306 -0.00554 1.03082 D20 -1.01401 -0.00042 0.00434 -0.00194 0.00242 -1.01158 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.09122 -0.00046 -0.00679 -0.00113 -0.00796 -1.09918 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.01401 0.00042 -0.00434 0.00194 -0.00242 1.01158 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.09122 0.00046 0.00679 0.00113 0.00796 1.09918 D27 -1.03636 0.00088 0.00245 0.00306 0.00554 -1.03082 D28 -2.93635 0.00002 0.00717 -0.02228 -0.01510 -2.95144 D29 -0.89859 -0.00086 -0.00411 -0.02066 -0.02480 -0.92339 D30 1.24125 -0.00143 -0.00017 -0.02433 -0.02451 1.21673 D31 -0.82066 0.00031 0.00577 -0.01804 -0.01222 -0.83288 D32 1.21710 -0.00057 -0.00551 -0.01641 -0.02192 1.19518 D33 -2.92625 -0.00114 -0.00156 -0.02009 -0.02164 -2.94789 D34 1.21445 0.00086 0.00666 -0.01846 -0.01179 1.20267 D35 -3.03097 -0.00003 -0.00462 -0.01684 -0.02149 -3.05246 D36 -0.89113 -0.00059 -0.00068 -0.02051 -0.02120 -0.91234 D37 2.77797 0.00109 -0.01182 0.20185 0.19004 2.96802 D38 -1.41150 0.00119 -0.01108 0.20145 0.19034 -1.22117 D39 0.68743 0.00122 -0.01122 0.20213 0.19089 0.87832 D40 0.67051 0.00068 -0.01508 0.19920 0.18412 0.85463 D41 2.76422 0.00078 -0.01434 0.19880 0.18441 2.94863 D42 -1.42004 0.00081 -0.01449 0.19948 0.18496 -1.23507 D43 -1.36789 0.00012 -0.01496 0.19750 0.18262 -1.18527 D44 0.72582 0.00022 -0.01422 0.19710 0.18291 0.90873 D45 2.82475 0.00026 -0.01436 0.19778 0.18346 3.00821 Item Value Threshold Converged? Maximum Force 0.009621 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.271289 0.001800 NO RMS Displacement 0.081847 0.001200 NO Predicted change in Energy=-2.502645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693311 3.392078 -0.158521 2 1 0 0.912427 2.347599 -0.364176 3 1 0 -0.386308 3.477772 -0.071629 4 6 0 1.170555 4.268755 -1.328190 5 1 0 2.207520 4.066858 -1.573946 6 1 0 0.578336 4.085998 -2.219758 7 1 0 1.079735 5.320944 -1.077272 8 6 0 1.333077 3.781304 1.193228 9 1 0 1.195308 4.846535 1.361793 10 1 0 0.806336 3.258886 1.984106 11 6 0 2.840507 3.444484 1.277664 12 1 0 3.367248 3.966902 0.486786 13 1 0 2.978275 2.379253 1.109100 14 6 0 3.480272 3.833710 2.629413 15 1 0 4.559892 3.748016 2.542521 16 1 0 3.261157 4.878189 2.835069 17 6 0 3.003028 2.957032 3.799082 18 1 0 3.595247 3.139790 4.690650 19 1 0 1.966063 3.158930 4.044838 20 1 0 3.093848 1.904844 3.548164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086850 0.000000 3 H 1.086495 1.746307 0.000000 4 C 1.537677 2.164901 2.151378 0.000000 5 H 2.179813 2.469142 3.054820 1.084645 0.000000 6 H 2.177944 2.564534 2.432065 1.085825 1.752621 7 H 2.171163 3.062234 2.560836 1.085499 1.758213 8 C 1.545323 2.158232 2.155987 2.573241 2.916066 9 H 2.163053 3.050192 2.535689 2.751445 3.201723 10 H 2.149737 2.521137 2.386704 3.481925 3.908436 11 C 2.583761 2.759763 3.497718 3.202911 2.986587 12 H 2.810121 3.061442 3.826259 2.865434 2.366764 13 H 2.802452 2.537573 3.731124 3.574696 3.262025 14 C 3.966707 4.214729 4.729985 4.602899 4.398009 15 H 4.729985 4.869708 5.601045 5.171187 4.751906 16 H 4.214729 4.706973 4.869708 4.698377 4.605195 17 C 4.602899 4.698377 5.171187 5.600670 5.543824 18 H 5.656796 5.777228 6.216616 6.586360 6.483086 19 H 4.398009 4.605195 4.751906 5.543824 5.696786 20 H 4.659824 4.501227 5.261986 5.750301 5.629911 6 7 8 9 10 6 H 0.000000 7 H 1.755496 0.000000 8 C 3.508695 2.754967 0.000000 9 H 3.713028 2.487460 1.087249 0.000000 10 H 4.290522 3.701198 1.084374 1.749058 0.000000 11 C 4.214371 3.488143 1.546907 2.163216 2.161332 12 H 3.888135 3.084221 2.161332 2.501342 3.049841 13 H 4.444545 4.127738 2.163216 3.054555 2.501342 14 C 5.656796 4.659824 2.583761 2.802452 2.810121 15 H 6.216616 5.261986 3.497718 3.731124 3.826259 16 H 5.777228 4.501227 2.759763 2.537573 3.061442 17 C 6.586360 5.750301 3.202911 3.574696 2.865434 18 H 7.599395 6.659892 4.214371 4.444545 3.888135 19 H 6.483086 5.629911 2.986587 3.262025 2.366764 20 H 6.659892 6.092705 3.488143 4.127738 3.084221 11 12 13 14 15 11 C 0.000000 12 H 1.084374 0.000000 13 H 1.087249 1.749058 0.000000 14 C 1.545323 2.149737 2.163053 0.000000 15 H 2.155987 2.386704 2.535689 1.086495 0.000000 16 H 2.158232 2.521137 3.050192 1.086850 1.746307 17 C 2.573241 3.481925 2.751445 1.537677 2.151378 18 H 3.508695 4.290522 3.713028 2.177944 2.432065 19 H 2.916066 3.908436 3.201723 2.179813 3.054820 20 H 2.754967 3.701198 2.487460 2.171163 2.560836 16 17 18 19 20 16 H 0.000000 17 C 2.164901 0.000000 18 H 2.564534 1.085825 0.000000 19 H 2.469142 1.084645 1.752621 0.000000 20 H 3.062234 1.085499 1.755496 1.758213 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393480 -0.220816 -1.393967 2 1 0 -1.174365 -1.265295 -1.599622 3 1 0 -2.473100 -0.135122 -1.307075 4 6 0 -0.916236 0.655862 -2.563636 5 1 0 0.120729 0.453964 -2.809392 6 1 0 -1.508456 0.473104 -3.455204 7 1 0 -1.007057 1.708050 -2.312718 8 6 0 -0.753715 0.168410 -0.042218 9 1 0 -0.891483 1.233641 0.126347 10 1 0 -1.280456 -0.354008 0.748660 11 6 0 0.753715 -0.168410 0.042218 12 1 0 1.280456 0.354008 -0.748660 13 1 0 0.891483 -1.233641 -0.126347 14 6 0 1.393480 0.220816 1.393967 15 1 0 2.473100 0.135122 1.307075 16 1 0 1.174365 1.265295 1.599622 17 6 0 0.916236 -0.655862 2.563636 18 1 0 1.508456 -0.473104 3.455204 19 1 0 -0.120729 -0.453964 2.809392 20 1 0 1.007057 -1.708050 2.312718 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9489523 1.4187304 1.3219612 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.2628238617 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.067654892 A.U. after 9 cycles Convg = 0.3638D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001049129 -0.001160111 0.002457449 2 1 -0.000465259 0.000700029 -0.000688595 3 1 0.000656167 0.000410658 0.000240631 4 6 0.001908376 0.000701917 -0.002821528 5 1 -0.000511144 0.000712927 0.000443775 6 1 0.000457536 -0.000559769 0.000734333 7 1 -0.000308360 -0.000258931 -0.000025694 8 6 0.002022825 -0.001165409 0.000625910 9 1 -0.000047351 -0.000443778 -0.000123673 10 1 0.000292260 -0.000014712 0.000649947 11 6 -0.002022825 0.001165409 -0.000625910 12 1 -0.000292260 0.000014712 -0.000649947 13 1 0.000047351 0.000443778 0.000123673 14 6 0.001049129 0.001160111 -0.002457449 15 1 -0.000656167 -0.000410658 -0.000240631 16 1 0.000465259 -0.000700029 0.000688595 17 6 -0.001908376 -0.000701917 0.002821528 18 1 -0.000457536 0.000559769 -0.000734333 19 1 0.000511144 -0.000712927 -0.000443775 20 1 0.000308360 0.000258931 0.000025694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821528 RMS 0.001019386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003196498 RMS 0.000613122 Search for a local minimum. Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -2.15D-03 DEPred=-2.50D-03 R= 8.60D-01 SS= 1.41D+00 RLast= 7.95D-01 DXNew= 5.0454D+00 2.3855D+00 Trust test= 8.60D-01 RLast= 7.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00237 0.00237 0.00464 0.02681 Eigenvalues --- 0.03396 0.03785 0.04344 0.04507 0.04750 Eigenvalues --- 0.04863 0.05504 0.05630 0.07053 0.07065 Eigenvalues --- 0.07108 0.07121 0.08358 0.08362 0.09070 Eigenvalues --- 0.09811 0.12236 0.12497 0.12551 0.12940 Eigenvalues --- 0.15183 0.15754 0.16000 0.16000 0.16000 Eigenvalues --- 0.16501 0.20041 0.21942 0.21953 0.23623 Eigenvalues --- 0.28519 0.29212 0.30398 0.34987 0.37219 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37265 0.37349 Eigenvalues --- 0.37461 0.38447 0.40012 0.53930 RFO step: Lambda=-4.47794946D-04 EMin= 8.67382140D-04 Quartic linear search produced a step of 0.43301. Iteration 1 RMS(Cart)= 0.07217449 RMS(Int)= 0.00475397 Iteration 2 RMS(Cart)= 0.00493521 RMS(Int)= 0.00002006 Iteration 3 RMS(Cart)= 0.00001786 RMS(Int)= 0.00001428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001428 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05385 -0.00064 0.00132 -0.00270 -0.00138 2.05247 R2 2.05318 -0.00060 0.00107 -0.00239 -0.00132 2.05186 R3 2.90579 0.00209 0.00655 -0.01610 -0.00954 2.89624 R4 2.92024 -0.00072 0.00030 -0.00068 -0.00038 2.91985 R5 2.04968 -0.00072 0.00135 -0.00393 -0.00259 2.04710 R6 2.05191 -0.00076 0.00129 -0.00269 -0.00140 2.05052 R7 2.05130 -0.00023 0.00213 -0.00356 -0.00142 2.04987 R8 2.05460 -0.00045 0.00119 -0.00232 -0.00113 2.05347 R9 2.04917 0.00034 0.00133 -0.00294 -0.00162 2.04755 R10 2.92323 -0.00320 0.00589 -0.01598 -0.01009 2.91314 R11 2.04917 0.00034 0.00133 -0.00294 -0.00162 2.04755 R12 2.05460 -0.00045 0.00119 -0.00232 -0.00113 2.05347 R13 2.92024 -0.00072 0.00030 -0.00068 -0.00038 2.91985 R14 2.05318 -0.00060 0.00107 -0.00239 -0.00132 2.05186 R15 2.05385 -0.00064 0.00132 -0.00270 -0.00138 2.05247 R16 2.90579 0.00209 0.00655 -0.01610 -0.00954 2.89624 R17 2.05191 -0.00076 0.00129 -0.00269 -0.00140 2.05052 R18 2.04968 -0.00072 0.00135 -0.00393 -0.00259 2.04710 R19 2.05130 -0.00023 0.00213 -0.00356 -0.00142 2.04987 A1 1.86634 0.00004 -0.00331 0.00789 0.00453 1.87087 A2 1.91920 -0.00066 0.00371 -0.00900 -0.00534 1.91386 A3 1.90087 0.00047 -0.00225 0.00944 0.00721 1.90807 A4 1.90104 0.00031 0.00446 -0.01251 -0.00806 1.89298 A5 1.89817 -0.00006 0.00178 -0.00421 -0.00241 1.89576 A6 1.97501 -0.00010 -0.00436 0.00845 0.00409 1.97910 A7 1.94223 0.00042 0.00332 -0.00568 -0.00237 1.93986 A8 1.93837 -0.00070 0.00349 -0.00972 -0.00624 1.93212 A9 1.92926 -0.00017 -0.00169 -0.00146 -0.00316 1.92610 A10 1.87975 0.00020 -0.00348 0.00773 0.00422 1.88397 A11 1.88893 -0.00013 -0.00066 0.00401 0.00335 1.89228 A12 1.88317 0.00040 -0.00123 0.00601 0.00477 1.88794 A13 1.90703 0.00021 0.00188 -0.00312 -0.00124 1.90578 A14 1.89181 0.00089 0.00168 -0.00213 -0.00045 1.89136 A15 1.97832 -0.00132 0.00074 -0.00029 0.00046 1.97878 A16 1.87275 -0.00024 -0.00148 0.00214 0.00065 1.87340 A17 1.90535 0.00033 -0.00257 0.00446 0.00188 1.90723 A18 1.90567 0.00018 -0.00033 -0.00096 -0.00130 1.90437 A19 1.90567 0.00018 -0.00033 -0.00096 -0.00130 1.90437 A20 1.90535 0.00033 -0.00257 0.00446 0.00188 1.90723 A21 1.97832 -0.00132 0.00074 -0.00029 0.00046 1.97878 A22 1.87275 -0.00024 -0.00148 0.00214 0.00065 1.87340 A23 1.89181 0.00089 0.00168 -0.00213 -0.00045 1.89136 A24 1.90703 0.00021 0.00188 -0.00312 -0.00124 1.90578 A25 1.89817 -0.00006 0.00178 -0.00421 -0.00241 1.89576 A26 1.90087 0.00047 -0.00225 0.00944 0.00721 1.90807 A27 1.97501 -0.00010 -0.00436 0.00845 0.00409 1.97910 A28 1.86634 0.00004 -0.00331 0.00789 0.00453 1.87087 A29 1.90104 0.00031 0.00446 -0.01251 -0.00806 1.89298 A30 1.91920 -0.00066 0.00371 -0.00900 -0.00534 1.91386 A31 1.93837 -0.00070 0.00349 -0.00972 -0.00624 1.93212 A32 1.94223 0.00042 0.00332 -0.00568 -0.00237 1.93986 A33 1.92926 -0.00017 -0.00169 -0.00146 -0.00316 1.92610 A34 1.87975 0.00020 -0.00348 0.00773 0.00422 1.88397 A35 1.88317 0.00040 -0.00123 0.00601 0.00477 1.88794 A36 1.88893 -0.00013 -0.00066 0.00401 0.00335 1.89228 D1 -0.90873 -0.00039 -0.07920 -0.09009 -0.16927 -1.07801 D2 1.18527 -0.00033 -0.07908 -0.09065 -0.16969 1.01558 D3 -3.00821 -0.00039 -0.07944 -0.09041 -0.16982 3.10515 D4 -2.94863 -0.00025 -0.07985 -0.08722 -0.16710 -3.11573 D5 -0.85463 -0.00019 -0.07972 -0.08778 -0.16752 -1.02215 D6 1.23507 -0.00025 -0.08009 -0.08754 -0.16765 1.06743 D7 1.22117 -0.00033 -0.08242 -0.07860 -0.16103 1.06013 D8 -2.96802 -0.00027 -0.08229 -0.07916 -0.16145 -3.12947 D9 -0.87832 -0.00034 -0.08266 -0.07892 -0.16158 -1.03990 D10 3.05246 -0.00032 0.00930 -0.01098 -0.00167 3.05079 D11 -1.19518 0.00000 0.00949 -0.01133 -0.00182 -1.19700 D12 0.92339 0.00000 0.01074 -0.01424 -0.00349 0.91989 D13 -1.20267 -0.00004 0.00510 0.00126 0.00637 -1.19630 D14 0.83288 0.00028 0.00529 0.00092 0.00621 0.83909 D15 2.95144 0.00028 0.00654 -0.00200 0.00454 2.95598 D16 0.91234 0.00025 0.00918 -0.01206 -0.00289 0.90945 D17 2.94789 0.00057 0.00937 -0.01240 -0.00305 2.94484 D18 -1.21673 0.00057 0.01061 -0.01532 -0.00472 -1.22145 D19 1.03082 -0.00039 -0.00240 0.00359 0.00120 1.03202 D20 -1.01158 -0.00039 0.00105 -0.00096 0.00008 -1.01150 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.09918 0.00000 -0.00345 0.00456 0.00112 -1.09807 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.01158 0.00039 -0.00105 0.00096 -0.00008 1.01150 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.09918 0.00000 0.00345 -0.00456 -0.00112 1.09807 D27 -1.03082 0.00039 0.00240 -0.00359 -0.00120 -1.03202 D28 -2.95144 -0.00028 -0.00654 0.00200 -0.00454 -2.95598 D29 -0.92339 0.00000 -0.01074 0.01424 0.00349 -0.91989 D30 1.21673 -0.00057 -0.01061 0.01532 0.00472 1.22145 D31 -0.83288 -0.00028 -0.00529 -0.00092 -0.00621 -0.83909 D32 1.19518 0.00000 -0.00949 0.01133 0.00182 1.19700 D33 -2.94789 -0.00057 -0.00937 0.01240 0.00305 -2.94484 D34 1.20267 0.00004 -0.00510 -0.00126 -0.00637 1.19630 D35 -3.05246 0.00032 -0.00930 0.01098 0.00167 -3.05079 D36 -0.91234 -0.00025 -0.00918 0.01206 0.00289 -0.90945 D37 2.96802 0.00027 0.08229 0.07916 0.16145 3.12947 D38 -1.22117 0.00033 0.08242 0.07860 0.16103 -1.06013 D39 0.87832 0.00034 0.08266 0.07892 0.16158 1.03990 D40 0.85463 0.00019 0.07972 0.08778 0.16752 1.02215 D41 2.94863 0.00025 0.07985 0.08722 0.16710 3.11573 D42 -1.23507 0.00025 0.08009 0.08754 0.16765 -1.06743 D43 -1.18527 0.00033 0.07908 0.09065 0.16969 -1.01558 D44 0.90873 0.00039 0.07920 0.09009 0.16927 1.07801 D45 3.00821 0.00039 0.07944 0.09041 0.16982 -3.10515 Item Value Threshold Converged? Maximum Force 0.003196 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.259643 0.001800 NO RMS Displacement 0.072123 0.001200 NO Predicted change in Energy=-5.886314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683366 3.417459 -0.149742 2 1 0 0.876612 2.369710 -0.360776 3 1 0 -0.392201 3.532922 -0.056074 4 6 0 1.163244 4.276987 -1.324422 5 1 0 2.231213 4.173665 -1.473601 6 1 0 0.667264 3.982031 -2.243345 7 1 0 0.942338 5.323135 -1.141531 8 6 0 1.339402 3.797310 1.196633 9 1 0 1.224394 4.865228 1.361359 10 1 0 0.806776 3.288788 1.991446 11 6 0 2.834181 3.428478 1.274259 12 1 0 3.366807 3.937000 0.479446 13 1 0 2.949190 2.360559 1.109533 14 6 0 3.490217 3.808329 2.620634 15 1 0 4.565785 3.692866 2.526966 16 1 0 3.296972 4.856078 2.831668 17 6 0 3.010340 2.948801 3.795314 18 1 0 3.506320 3.243757 4.714237 19 1 0 1.942370 3.052123 3.944493 20 1 0 3.231245 1.902653 3.612424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086120 0.000000 3 H 1.085795 1.748083 0.000000 4 C 1.532626 2.156033 2.140502 0.000000 5 H 2.172621 2.515468 3.049957 1.083277 0.000000 6 H 2.168450 2.487463 2.471501 1.085087 1.753615 7 H 2.163865 3.055588 2.482755 1.084746 1.758621 8 C 1.545120 2.162808 2.153515 2.572322 2.840268 9 H 2.161522 3.051936 2.529335 2.750126 3.086899 10 H 2.148598 2.526367 2.385265 3.478302 3.849491 11 C 2.579517 2.761595 3.491453 3.203926 2.910259 12 H 2.804756 3.059975 3.818404 2.867965 2.271559 13 H 2.799422 2.541155 3.727998 3.575812 3.236576 14 C 3.963102 4.217744 4.723748 4.604119 4.298991 15 H 4.723748 4.868244 5.592791 5.172202 4.656816 16 H 4.217744 4.715068 4.868244 4.707571 4.487412 17 C 4.604119 4.707571 5.172202 5.602458 5.465235 18 H 5.626503 5.782307 6.167492 6.559190 6.385919 19 H 4.298991 4.487412 4.656816 5.465235 5.540490 20 H 4.789594 4.642063 5.407866 5.855470 5.659082 6 7 8 9 10 6 H 0.000000 7 H 1.757332 0.000000 8 C 3.509892 2.820074 0.000000 9 H 3.752909 2.560019 1.086652 0.000000 10 H 4.293425 3.737979 1.083518 1.748307 0.000000 11 C 4.168392 3.606222 1.541567 2.159457 2.155050 12 H 3.834469 3.229085 2.155050 2.495860 3.043038 13 H 4.367854 4.227481 2.159457 3.051509 2.495860 14 C 5.626503 4.789594 2.579517 2.799422 2.804756 15 H 6.167492 5.407866 3.491453 3.727998 3.818404 16 H 5.782307 4.642063 2.761595 2.541155 3.059975 17 C 6.559190 5.855470 3.203926 3.575812 2.867965 18 H 7.550711 6.722190 4.168392 4.367854 3.834469 19 H 6.385919 5.659082 2.910259 3.236576 2.271559 20 H 6.722190 6.287995 3.606222 4.227481 3.229085 11 12 13 14 15 11 C 0.000000 12 H 1.083518 0.000000 13 H 1.086652 1.748307 0.000000 14 C 1.545120 2.148598 2.161522 0.000000 15 H 2.153515 2.385265 2.529335 1.085795 0.000000 16 H 2.162808 2.526367 3.051936 1.086120 1.748083 17 C 2.572322 3.478302 2.750126 1.532626 2.140502 18 H 3.509892 4.293425 3.752909 2.168450 2.471501 19 H 2.840268 3.849491 3.086899 2.172621 3.049957 20 H 2.820074 3.737979 2.560019 2.163865 2.482755 16 17 18 19 20 16 H 0.000000 17 C 2.156033 0.000000 18 H 2.487463 1.085087 0.000000 19 H 2.515468 1.083277 1.753615 0.000000 20 H 3.055588 1.084746 1.757332 1.758621 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403426 -0.195435 -1.385188 2 1 0 -1.210180 -1.243184 -1.596222 3 1 0 -2.478993 -0.079972 -1.291520 4 6 0 -0.923548 0.664093 -2.559868 5 1 0 0.144421 0.560771 -2.709047 6 1 0 -1.419528 0.369137 -3.478791 7 1 0 -1.144453 1.710241 -2.376978 8 6 0 -0.747390 0.184416 -0.038813 9 1 0 -0.862398 1.252334 0.125913 10 1 0 -1.280016 -0.324106 0.756000 11 6 0 0.747390 -0.184416 0.038813 12 1 0 1.280016 0.324106 -0.756000 13 1 0 0.862398 -1.252334 -0.125913 14 6 0 1.403426 0.195435 1.385188 15 1 0 2.478993 0.079972 1.291520 16 1 0 1.210180 1.243184 1.596222 17 6 0 0.923548 -0.664093 2.559868 18 1 0 1.419528 -0.369137 3.478791 19 1 0 -0.144421 -0.560771 2.709047 20 1 0 1.144453 -1.710241 2.376978 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0250649 1.4177847 1.3227063 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.5676803895 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.067902232 A.U. after 9 cycles Convg = 0.2566D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002004224 -0.001612137 0.003120567 2 1 -0.000123658 -0.000001173 0.000538279 3 1 -0.000145795 -0.000856959 0.000247043 4 6 0.002002634 0.001453574 -0.002722949 5 1 -0.000038105 0.000582605 -0.000792297 6 1 0.000208102 0.000411540 0.000029226 7 1 0.000384876 0.000376721 -0.000259628 8 6 0.000072988 -0.000970373 -0.000147304 9 1 -0.000039367 0.000074788 0.000039657 10 1 -0.000439794 0.000053155 0.000725746 11 6 -0.000072988 0.000970373 0.000147304 12 1 0.000439794 -0.000053155 -0.000725746 13 1 0.000039367 -0.000074788 -0.000039657 14 6 0.002004224 0.001612137 -0.003120567 15 1 0.000145795 0.000856959 -0.000247043 16 1 0.000123658 0.000001173 -0.000538279 17 6 -0.002002634 -0.001453574 0.002722949 18 1 -0.000208102 -0.000411540 -0.000029226 19 1 0.000038105 -0.000582605 0.000792297 20 1 -0.000384876 -0.000376721 0.000259628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120567 RMS 0.001068540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005255628 RMS 0.000824676 Search for a local minimum. Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -2.47D-04 DEPred=-5.89D-04 R= 4.20D-01 Trust test= 4.20D-01 RLast= 7.06D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00406 0.02681 Eigenvalues --- 0.03395 0.03700 0.04328 0.04436 0.04751 Eigenvalues --- 0.04855 0.05488 0.05614 0.07085 0.07101 Eigenvalues --- 0.07146 0.07155 0.08344 0.08361 0.09109 Eigenvalues --- 0.09556 0.12238 0.12508 0.12572 0.12972 Eigenvalues --- 0.15086 0.15870 0.16000 0.16000 0.16000 Eigenvalues --- 0.16202 0.20687 0.21955 0.21958 0.23501 Eigenvalues --- 0.28035 0.28519 0.30092 0.35343 0.37210 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37262 0.37364 Eigenvalues --- 0.37463 0.38092 0.40007 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.57116376D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66421 0.33579 Iteration 1 RMS(Cart)= 0.02998355 RMS(Int)= 0.00051094 Iteration 2 RMS(Cart)= 0.00057655 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000555 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05247 -0.00013 0.00046 -0.00040 0.00006 2.05253 R2 2.05186 0.00007 0.00044 -0.00088 -0.00043 2.05142 R3 2.89624 0.00526 0.00320 0.02457 0.02778 2.92402 R4 2.91985 -0.00035 0.00013 -0.00324 -0.00311 2.91675 R5 2.04710 0.00002 0.00087 -0.00103 -0.00016 2.04693 R6 2.05052 -0.00023 0.00047 -0.00112 -0.00065 2.04987 R7 2.04987 0.00024 0.00048 0.00113 0.00161 2.05148 R8 2.05347 0.00008 0.00038 0.00065 0.00103 2.05450 R9 2.04755 0.00072 0.00054 0.00238 0.00292 2.05047 R10 2.91314 -0.00004 0.00339 -0.00291 0.00048 2.91362 R11 2.04755 0.00072 0.00054 0.00238 0.00292 2.05047 R12 2.05347 0.00008 0.00038 0.00065 0.00103 2.05450 R13 2.91985 -0.00035 0.00013 -0.00324 -0.00311 2.91675 R14 2.05186 0.00007 0.00044 -0.00088 -0.00043 2.05142 R15 2.05247 -0.00013 0.00046 -0.00040 0.00006 2.05253 R16 2.89624 0.00526 0.00320 0.02457 0.02778 2.92402 R17 2.05052 -0.00023 0.00047 -0.00112 -0.00065 2.04987 R18 2.04710 0.00002 0.00087 -0.00103 -0.00016 2.04693 R19 2.04987 0.00024 0.00048 0.00113 0.00161 2.05148 A1 1.87087 -0.00035 -0.00152 -0.00287 -0.00438 1.86650 A2 1.91386 0.00038 0.00179 -0.00163 0.00015 1.91401 A3 1.90807 -0.00010 -0.00242 -0.00007 -0.00250 1.90557 A4 1.89298 0.00066 0.00270 0.00473 0.00745 1.90043 A5 1.89576 0.00006 0.00081 0.00456 0.00538 1.90114 A6 1.97910 -0.00063 -0.00137 -0.00458 -0.00596 1.97314 A7 1.93986 0.00123 0.00080 0.00714 0.00793 1.94779 A8 1.93212 0.00022 0.00210 -0.00154 0.00056 1.93268 A9 1.92610 0.00035 0.00106 -0.00167 -0.00061 1.92549 A10 1.88397 -0.00069 -0.00142 -0.00193 -0.00335 1.88062 A11 1.89228 -0.00081 -0.00112 -0.00226 -0.00339 1.88889 A12 1.88794 -0.00038 -0.00160 0.00007 -0.00153 1.88641 A13 1.90578 0.00011 0.00042 0.00003 0.00043 1.90621 A14 1.89136 0.00033 0.00015 0.00728 0.00743 1.89879 A15 1.97878 -0.00060 -0.00015 -0.00397 -0.00413 1.97465 A16 1.87340 -0.00022 -0.00022 -0.00326 -0.00348 1.86992 A17 1.90723 0.00009 -0.00063 -0.00260 -0.00324 1.90399 A18 1.90437 0.00032 0.00044 0.00258 0.00302 1.90739 A19 1.90437 0.00032 0.00044 0.00258 0.00302 1.90739 A20 1.90723 0.00009 -0.00063 -0.00260 -0.00324 1.90399 A21 1.97878 -0.00060 -0.00015 -0.00397 -0.00413 1.97465 A22 1.87340 -0.00022 -0.00022 -0.00326 -0.00348 1.86992 A23 1.89136 0.00033 0.00015 0.00728 0.00743 1.89879 A24 1.90578 0.00011 0.00042 0.00003 0.00043 1.90621 A25 1.89576 0.00006 0.00081 0.00456 0.00538 1.90114 A26 1.90807 -0.00010 -0.00242 -0.00007 -0.00250 1.90557 A27 1.97910 -0.00063 -0.00137 -0.00458 -0.00596 1.97314 A28 1.87087 -0.00035 -0.00152 -0.00287 -0.00438 1.86650 A29 1.89298 0.00066 0.00270 0.00473 0.00745 1.90043 A30 1.91386 0.00038 0.00179 -0.00163 0.00015 1.91401 A31 1.93212 0.00022 0.00210 -0.00154 0.00056 1.93268 A32 1.93986 0.00123 0.00080 0.00714 0.00793 1.94779 A33 1.92610 0.00035 0.00106 -0.00167 -0.00061 1.92549 A34 1.88397 -0.00069 -0.00142 -0.00193 -0.00335 1.88062 A35 1.88794 -0.00038 -0.00160 0.00007 -0.00153 1.88641 A36 1.89228 -0.00081 -0.00112 -0.00226 -0.00339 1.88889 D1 -1.07801 0.00022 0.05684 -0.01024 0.04659 -1.03141 D2 1.01558 0.00031 0.05698 -0.00898 0.04800 1.06357 D3 3.10515 0.00021 0.05703 -0.01097 0.04605 -3.13199 D4 -3.11573 0.00006 0.05611 -0.00860 0.04751 -3.06822 D5 -1.02215 0.00015 0.05625 -0.00734 0.04892 -0.97323 D6 1.06743 0.00004 0.05629 -0.00933 0.04697 1.11439 D7 1.06013 -0.00007 0.05407 -0.01474 0.03934 1.09947 D8 -3.12947 0.00002 0.05421 -0.01348 0.04074 -3.08873 D9 -1.03990 -0.00008 0.05426 -0.01547 0.03879 -1.00110 D10 3.05079 0.00011 0.00056 0.02650 0.02706 3.07786 D11 -1.19700 0.00009 0.00061 0.02668 0.02730 -1.16970 D12 0.91989 0.00033 0.00117 0.03253 0.03370 0.95360 D13 -1.19630 -0.00033 -0.00214 0.02560 0.02346 -1.17285 D14 0.83909 -0.00035 -0.00208 0.02578 0.02369 0.86278 D15 2.95598 -0.00011 -0.00152 0.03162 0.03010 2.98608 D16 0.90945 0.00014 0.00097 0.03183 0.03280 0.94225 D17 2.94484 0.00012 0.00102 0.03201 0.03304 2.97788 D18 -1.22145 0.00036 0.00158 0.03786 0.03944 -1.18201 D19 1.03202 -0.00024 -0.00040 -0.00849 -0.00889 1.02313 D20 -1.01150 -0.00020 -0.00003 -0.00457 -0.00458 -1.01608 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.09807 -0.00004 -0.00037 -0.00392 -0.00430 -1.10237 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.01150 0.00020 0.00003 0.00457 0.00458 1.01608 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.09807 0.00004 0.00037 0.00392 0.00430 1.10237 D27 -1.03202 0.00024 0.00040 0.00849 0.00889 -1.02313 D28 -2.95598 0.00011 0.00152 -0.03162 -0.03010 -2.98608 D29 -0.91989 -0.00033 -0.00117 -0.03253 -0.03370 -0.95360 D30 1.22145 -0.00036 -0.00158 -0.03786 -0.03944 1.18201 D31 -0.83909 0.00035 0.00208 -0.02578 -0.02369 -0.86278 D32 1.19700 -0.00009 -0.00061 -0.02668 -0.02730 1.16970 D33 -2.94484 -0.00012 -0.00102 -0.03201 -0.03304 -2.97788 D34 1.19630 0.00033 0.00214 -0.02560 -0.02346 1.17285 D35 -3.05079 -0.00011 -0.00056 -0.02650 -0.02706 -3.07786 D36 -0.90945 -0.00014 -0.00097 -0.03183 -0.03280 -0.94225 D37 3.12947 -0.00002 -0.05421 0.01348 -0.04074 3.08873 D38 -1.06013 0.00007 -0.05407 0.01474 -0.03934 -1.09947 D39 1.03990 0.00008 -0.05426 0.01547 -0.03879 1.00110 D40 1.02215 -0.00015 -0.05625 0.00734 -0.04892 0.97323 D41 3.11573 -0.00006 -0.05611 0.00860 -0.04751 3.06822 D42 -1.06743 -0.00004 -0.05629 0.00933 -0.04697 -1.11439 D43 -1.01558 -0.00031 -0.05698 0.00898 -0.04800 -1.06357 D44 1.07801 -0.00022 -0.05684 0.01024 -0.04659 1.03141 D45 -3.10515 -0.00021 -0.05703 0.01097 -0.04605 3.13199 Item Value Threshold Converged? Maximum Force 0.005256 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.116901 0.001800 NO RMS Displacement 0.030063 0.001200 NO Predicted change in Energy=-2.475906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678906 3.405260 -0.138066 2 1 0 0.868745 2.356519 -0.347418 3 1 0 -0.396904 3.520510 -0.049705 4 6 0 1.180082 4.270921 -1.318605 5 1 0 2.240089 4.132118 -1.493023 6 1 0 0.657719 4.012227 -2.233416 7 1 0 1.004200 5.322858 -1.116086 8 6 0 1.334841 3.780544 1.207753 9 1 0 1.200913 4.844504 1.386765 10 1 0 0.820838 3.254845 2.005753 11 6 0 2.838743 3.445243 1.263139 12 1 0 3.352746 3.970943 0.465140 13 1 0 2.972670 2.381284 1.084127 14 6 0 3.494678 3.820528 2.608958 15 1 0 4.570487 3.705277 2.520597 16 1 0 3.304838 4.869269 2.818310 17 6 0 2.993501 2.954867 3.789497 18 1 0 3.515865 3.213561 4.704308 19 1 0 1.933494 3.093670 3.963915 20 1 0 3.169384 1.902930 3.586978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086151 0.000000 3 H 1.085567 1.745100 0.000000 4 C 1.547326 2.169117 2.158728 0.000000 5 H 2.191238 2.519076 3.067729 1.083191 0.000000 6 H 2.181593 2.518509 2.474390 1.084742 1.751129 7 H 2.177044 3.067305 2.519666 1.085596 1.757090 8 C 1.543476 2.159548 2.155865 2.578159 2.870064 9 H 2.160792 3.050868 2.523772 2.765584 3.143335 10 H 2.153770 2.519265 2.403825 3.494684 3.876250 11 C 2.574854 2.767689 3.492654 3.177782 2.902863 12 H 2.798799 3.071949 3.811539 2.827048 2.257960 13 H 2.793499 2.544884 3.733288 3.543617 3.200593 14 C 3.955649 4.216515 4.722595 4.581043 4.300852 15 H 4.722595 4.873146 5.596031 5.153083 4.660696 16 H 4.216515 4.719141 4.873146 4.688995 4.501630 17 C 4.581043 4.688995 5.153083 5.577920 5.464299 18 H 5.615485 5.767295 6.164788 6.545943 6.393610 19 H 4.300852 4.501630 4.660696 5.464299 5.563321 20 H 4.726037 4.580191 5.344196 5.799090 5.624880 6 7 8 9 10 6 H 0.000000 7 H 1.756766 0.000000 8 C 3.514799 2.808608 0.000000 9 H 3.754125 2.555735 1.087194 0.000000 10 H 4.309383 3.749156 1.085063 1.747747 0.000000 11 C 4.159836 3.542837 1.541822 2.157707 2.158626 12 H 3.814063 3.137454 2.158626 2.498577 3.049073 13 H 4.361773 4.167574 2.157707 3.049289 2.498577 14 C 5.615485 4.726037 2.574854 2.793499 2.798799 15 H 6.164788 5.344196 3.492654 3.733288 3.811539 16 H 5.767295 4.580191 2.767689 2.544884 3.071949 17 C 6.545943 5.799090 3.177782 3.543617 2.827048 18 H 7.545785 6.680911 4.159836 4.361773 3.814063 19 H 6.393610 5.624880 2.902863 3.200593 2.257960 20 H 6.680911 6.205057 3.542837 4.167574 3.137454 11 12 13 14 15 11 C 0.000000 12 H 1.085063 0.000000 13 H 1.087194 1.747747 0.000000 14 C 1.543476 2.153770 2.160792 0.000000 15 H 2.155865 2.403825 2.523772 1.085567 0.000000 16 H 2.159548 2.519265 3.050868 1.086151 1.745100 17 C 2.578159 3.494684 2.765584 1.547326 2.158728 18 H 3.514799 4.309383 3.754125 2.181593 2.474390 19 H 2.870064 3.876250 3.143335 2.191238 3.067729 20 H 2.808608 3.749156 2.555735 2.177044 2.519666 16 17 18 19 20 16 H 0.000000 17 C 2.169117 0.000000 18 H 2.518509 1.084742 0.000000 19 H 2.519076 1.083191 1.751129 0.000000 20 H 3.067305 1.085596 1.756766 1.757090 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407886 -0.207634 -1.373512 2 1 0 -1.218046 -1.256375 -1.582864 3 1 0 -2.483695 -0.092384 -1.285151 4 6 0 -0.906710 0.658027 -2.554051 5 1 0 0.153297 0.519224 -2.728469 6 1 0 -1.429073 0.399333 -3.468862 7 1 0 -1.082592 1.709964 -2.351532 8 6 0 -0.751951 0.167651 -0.027693 9 1 0 -0.885878 1.231610 0.151319 10 1 0 -1.265954 -0.358049 0.770306 11 6 0 0.751951 -0.167651 0.027693 12 1 0 1.265954 0.358049 -0.770306 13 1 0 0.885878 -1.231610 -0.151319 14 6 0 1.407886 0.207634 1.373512 15 1 0 2.483695 0.092384 1.285151 16 1 0 1.218046 1.256375 1.582864 17 6 0 0.906710 -0.658027 2.554051 18 1 0 1.429073 -0.399333 3.468862 19 1 0 -0.153297 -0.519224 2.728469 20 1 0 1.082592 -1.709964 2.351532 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8406059 1.4328760 1.3302619 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.4894132632 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.068008256 A.U. after 9 cycles Convg = 0.1963D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001187243 0.000914598 -0.001681154 2 1 0.000222359 0.000229204 -0.000259782 3 1 0.000080099 0.000486650 -0.000277842 4 6 -0.001324254 -0.000868662 0.001261256 5 1 -0.000231108 -0.000335046 0.000432015 6 1 -0.000246457 -0.000093359 0.000200343 7 1 -0.000020030 -0.000358871 0.000071258 8 6 0.000350907 0.000533160 0.000246426 9 1 -0.000153020 -0.000127951 -0.000191739 10 1 0.000113108 0.000017834 -0.000763338 11 6 -0.000350907 -0.000533160 -0.000246426 12 1 -0.000113108 -0.000017834 0.000763338 13 1 0.000153020 0.000127951 0.000191739 14 6 -0.001187243 -0.000914598 0.001681154 15 1 -0.000080099 -0.000486650 0.000277842 16 1 -0.000222359 -0.000229204 0.000259782 17 6 0.001324254 0.000868662 -0.001261256 18 1 0.000246457 0.000093359 -0.000200343 19 1 0.000231108 0.000335046 -0.000432015 20 1 0.000020030 0.000358871 -0.000071258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681154 RMS 0.000616383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003015625 RMS 0.000555112 Search for a local minimum. Step number 15 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -1.06D-04 DEPred=-2.48D-04 R= 4.28D-01 Trust test= 4.28D-01 RLast= 2.36D-01 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00237 0.00432 0.02681 Eigenvalues --- 0.03409 0.03806 0.04350 0.04615 0.04749 Eigenvalues --- 0.04884 0.05488 0.05622 0.07042 0.07059 Eigenvalues --- 0.07143 0.07149 0.08330 0.08614 0.09065 Eigenvalues --- 0.09663 0.12216 0.12483 0.12540 0.12918 Eigenvalues --- 0.15099 0.16000 0.16000 0.16000 0.16077 Eigenvalues --- 0.16383 0.21940 0.21941 0.23465 0.25820 Eigenvalues --- 0.28519 0.29257 0.32086 0.35505 0.37217 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.37269 0.37406 Eigenvalues --- 0.37620 0.37928 0.40305 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-5.83050840D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56222 0.30282 0.13496 Iteration 1 RMS(Cart)= 0.00857384 RMS(Int)= 0.00002230 Iteration 2 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 7.62D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05253 -0.00013 0.00016 -0.00053 -0.00037 2.05216 R2 2.05142 -0.00005 0.00037 -0.00024 0.00013 2.05155 R3 2.92402 -0.00302 -0.01087 0.00091 -0.00996 2.91406 R4 2.91675 0.00037 0.00141 -0.00020 0.00121 2.91796 R5 2.04693 -0.00025 0.00042 -0.00064 -0.00022 2.04672 R6 2.04987 -0.00003 0.00047 -0.00053 -0.00005 2.04981 R7 2.05148 -0.00033 -0.00051 -0.00032 -0.00083 2.05065 R8 2.05450 -0.00014 -0.00030 -0.00025 -0.00054 2.05396 R9 2.05047 -0.00062 -0.00106 -0.00016 -0.00122 2.04926 R10 2.91362 0.00014 0.00115 -0.00142 -0.00027 2.91335 R11 2.05047 -0.00062 -0.00106 -0.00016 -0.00122 2.04926 R12 2.05450 -0.00014 -0.00030 -0.00025 -0.00054 2.05396 R13 2.91675 0.00037 0.00141 -0.00020 0.00121 2.91796 R14 2.05142 -0.00005 0.00037 -0.00024 0.00013 2.05155 R15 2.05253 -0.00013 0.00016 -0.00053 -0.00037 2.05216 R16 2.92402 -0.00302 -0.01087 0.00091 -0.00996 2.91406 R17 2.04987 -0.00003 0.00047 -0.00053 -0.00005 2.04981 R18 2.04693 -0.00025 0.00042 -0.00064 -0.00022 2.04672 R19 2.05148 -0.00033 -0.00051 -0.00032 -0.00083 2.05065 A1 1.86650 0.00037 0.00130 0.00031 0.00162 1.86811 A2 1.91401 -0.00045 0.00065 -0.00136 -0.00070 1.91331 A3 1.90557 -0.00017 0.00012 0.00036 0.00048 1.90605 A4 1.90043 -0.00073 -0.00217 -0.00084 -0.00301 1.89742 A5 1.90114 -0.00025 -0.00203 -0.00024 -0.00227 1.89887 A6 1.97314 0.00118 0.00206 0.00170 0.00376 1.97690 A7 1.94779 -0.00066 -0.00315 0.00044 -0.00271 1.94508 A8 1.93268 -0.00026 0.00060 -0.00123 -0.00063 1.93205 A9 1.92549 -0.00004 0.00069 0.00019 0.00089 1.92638 A10 1.88062 0.00047 0.00090 0.00069 0.00159 1.88221 A11 1.88889 0.00036 0.00103 -0.00028 0.00075 1.88964 A12 1.88641 0.00017 0.00003 0.00021 0.00024 1.88665 A13 1.90621 -0.00040 -0.00002 -0.00129 -0.00131 1.90491 A14 1.89879 -0.00059 -0.00319 -0.00095 -0.00414 1.89465 A15 1.97465 0.00104 0.00175 0.00103 0.00278 1.97743 A16 1.86992 0.00026 0.00144 -0.00018 0.00125 1.87118 A17 1.90399 -0.00007 0.00116 0.00086 0.00202 1.90601 A18 1.90739 -0.00026 -0.00115 0.00046 -0.00069 1.90671 A19 1.90739 -0.00026 -0.00115 0.00046 -0.00069 1.90671 A20 1.90399 -0.00007 0.00116 0.00086 0.00202 1.90601 A21 1.97465 0.00104 0.00175 0.00103 0.00278 1.97743 A22 1.86992 0.00026 0.00144 -0.00018 0.00125 1.87118 A23 1.89879 -0.00059 -0.00319 -0.00095 -0.00414 1.89465 A24 1.90621 -0.00040 -0.00002 -0.00129 -0.00131 1.90491 A25 1.90114 -0.00025 -0.00203 -0.00024 -0.00227 1.89887 A26 1.90557 -0.00017 0.00012 0.00036 0.00048 1.90605 A27 1.97314 0.00118 0.00206 0.00170 0.00376 1.97690 A28 1.86650 0.00037 0.00130 0.00031 0.00162 1.86811 A29 1.90043 -0.00073 -0.00217 -0.00084 -0.00301 1.89742 A30 1.91401 -0.00045 0.00065 -0.00136 -0.00070 1.91331 A31 1.93268 -0.00026 0.00060 -0.00123 -0.00063 1.93205 A32 1.94779 -0.00066 -0.00315 0.00044 -0.00271 1.94508 A33 1.92549 -0.00004 0.00069 0.00019 0.00089 1.92638 A34 1.88062 0.00047 0.00090 0.00069 0.00159 1.88221 A35 1.88641 0.00017 0.00003 0.00021 0.00024 1.88665 A36 1.88889 0.00036 0.00103 -0.00028 0.00075 1.88964 D1 -1.03141 -0.00012 0.00245 0.00132 0.00376 -1.02765 D2 1.06357 -0.00015 0.00189 0.00165 0.00354 1.06712 D3 -3.13199 -0.00012 0.00276 0.00125 0.00401 -3.12797 D4 -3.06822 0.00010 0.00175 0.00218 0.00393 -3.06428 D5 -0.97323 0.00008 0.00119 0.00252 0.00371 -0.96952 D6 1.11439 0.00010 0.00206 0.00212 0.00418 1.11858 D7 1.09947 0.00015 0.00451 0.00196 0.00647 1.10594 D8 -3.08873 0.00013 0.00396 0.00229 0.00625 -3.08248 D9 -1.00110 0.00015 0.00482 0.00189 0.00672 -0.99439 D10 3.07786 0.00010 -0.01162 0.00266 -0.00896 3.06889 D11 -1.16970 -0.00016 -0.01170 0.00120 -0.01050 -1.18020 D12 0.95360 -0.00022 -0.01428 0.00180 -0.01249 0.94111 D13 -1.17285 0.00031 -0.01113 0.00310 -0.00803 -1.18087 D14 0.86278 0.00005 -0.01121 0.00164 -0.00956 0.85322 D15 2.98608 -0.00001 -0.01379 0.00224 -0.01155 2.97453 D16 0.94225 -0.00002 -0.01397 0.00299 -0.01098 0.93127 D17 2.97788 -0.00027 -0.01405 0.00153 -0.01252 2.96536 D18 -1.18201 -0.00034 -0.01663 0.00212 -0.01451 -1.19652 D19 1.02313 0.00025 0.00373 0.00019 0.00392 1.02706 D20 -1.01608 0.00013 0.00200 -0.00034 0.00166 -1.01443 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.10237 0.00012 0.00173 0.00053 0.00227 -1.10011 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.01608 -0.00013 -0.00200 0.00034 -0.00166 1.01443 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.10237 -0.00012 -0.00173 -0.00053 -0.00227 1.10011 D27 -1.02313 -0.00025 -0.00373 -0.00019 -0.00392 -1.02706 D28 -2.98608 0.00001 0.01379 -0.00224 0.01155 -2.97453 D29 -0.95360 0.00022 0.01428 -0.00180 0.01249 -0.94111 D30 1.18201 0.00034 0.01663 -0.00212 0.01451 1.19652 D31 -0.86278 -0.00005 0.01121 -0.00164 0.00956 -0.85322 D32 1.16970 0.00016 0.01170 -0.00120 0.01050 1.18020 D33 -2.97788 0.00027 0.01405 -0.00153 0.01252 -2.96536 D34 1.17285 -0.00031 0.01113 -0.00310 0.00803 1.18087 D35 -3.07786 -0.00010 0.01162 -0.00266 0.00896 -3.06889 D36 -0.94225 0.00002 0.01397 -0.00299 0.01098 -0.93127 D37 3.08873 -0.00013 -0.00396 -0.00229 -0.00625 3.08248 D38 -1.09947 -0.00015 -0.00451 -0.00196 -0.00647 -1.10594 D39 1.00110 -0.00015 -0.00482 -0.00189 -0.00672 0.99439 D40 0.97323 -0.00008 -0.00119 -0.00252 -0.00371 0.96952 D41 3.06822 -0.00010 -0.00175 -0.00218 -0.00393 3.06428 D42 -1.11439 -0.00010 -0.00206 -0.00212 -0.00418 -1.11858 D43 -1.06357 0.00015 -0.00189 -0.00165 -0.00354 -1.06712 D44 1.03141 0.00012 -0.00245 -0.00132 -0.00376 1.02765 D45 3.13199 0.00012 -0.00276 -0.00125 -0.00401 3.12797 Item Value Threshold Converged? Maximum Force 0.003016 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.022152 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-6.267201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682373 3.407626 -0.144957 2 1 0 0.876415 2.360085 -0.355451 3 1 0 -0.393696 3.519971 -0.055204 4 6 0 1.173503 4.272324 -1.323524 5 1 0 2.232703 4.133524 -1.502080 6 1 0 0.645996 4.013069 -2.235186 7 1 0 0.997789 5.323592 -1.119742 8 6 0 1.336074 3.784680 1.202189 9 1 0 1.204868 4.849487 1.376370 10 1 0 0.814429 3.262882 1.996907 11 6 0 2.837509 3.441107 1.268703 12 1 0 3.359155 3.962906 0.473985 13 1 0 2.968716 2.376301 1.094522 14 6 0 3.491210 3.818161 2.615849 15 1 0 4.567280 3.705817 2.526096 16 1 0 3.297168 4.865703 2.826343 17 6 0 3.000081 2.953464 3.794416 18 1 0 3.527587 3.212719 4.706078 19 1 0 1.940880 3.092264 3.972972 20 1 0 3.175795 1.902196 3.590634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085958 0.000000 3 H 1.085635 1.746044 0.000000 4 C 1.542054 2.163813 2.151926 0.000000 5 H 2.184544 2.509853 3.060698 1.083076 0.000000 6 H 2.176452 2.513734 2.465042 1.084714 1.752026 7 H 2.172698 3.062883 2.514463 1.085158 1.757116 8 C 1.544117 2.160324 2.154812 2.577490 2.870314 9 H 2.160184 3.050280 2.524366 2.761074 3.139191 10 H 2.150807 2.520412 2.395166 3.489007 3.874588 11 C 2.577628 2.766292 3.492798 3.190530 2.919327 12 H 2.802960 3.069364 3.815773 2.846726 2.280972 13 H 2.797732 2.545664 3.733051 3.558741 3.220542 14 C 3.959817 4.218028 4.723975 4.593113 4.317479 15 H 4.723975 4.872041 5.595439 5.163161 4.675401 16 H 4.218028 4.718260 4.872041 4.699303 4.517124 17 C 4.593113 4.699303 5.163161 5.591877 5.480354 18 H 5.627235 5.777091 6.175814 6.559008 6.408263 19 H 4.317479 4.517124 4.675401 5.480354 5.580822 20 H 4.736888 4.590032 5.352625 5.811681 5.639502 6 7 8 9 10 6 H 0.000000 7 H 1.756544 0.000000 8 C 3.513391 2.806074 0.000000 9 H 3.749036 2.549163 1.086907 0.000000 10 H 4.301368 3.740809 1.084419 1.747805 0.000000 11 C 4.172183 3.554292 1.541678 2.158852 2.157522 12 H 3.834495 3.157132 2.157522 2.498255 3.047123 13 H 4.377327 4.180197 2.158852 3.050778 2.498255 14 C 5.627235 4.736888 2.577628 2.797732 2.802960 15 H 6.175814 5.352625 3.492798 3.733051 3.815773 16 H 5.777091 4.590032 2.766292 2.545664 3.069364 17 C 6.559008 5.811681 3.190530 3.558741 2.846726 18 H 7.558127 6.692970 4.172183 4.377327 3.834495 19 H 6.408263 5.639502 2.919327 3.220542 2.280972 20 H 6.692970 6.215892 3.554292 4.180197 3.157132 11 12 13 14 15 11 C 0.000000 12 H 1.084419 0.000000 13 H 1.086907 1.747805 0.000000 14 C 1.544117 2.150807 2.160184 0.000000 15 H 2.154812 2.395166 2.524366 1.085635 0.000000 16 H 2.160324 2.520412 3.050280 1.085958 1.746044 17 C 2.577490 3.489007 2.761074 1.542054 2.151926 18 H 3.513391 4.301368 3.749036 2.176452 2.465042 19 H 2.870314 3.874588 3.139191 2.184544 3.060698 20 H 2.806074 3.740809 2.549163 2.172698 2.514463 16 17 18 19 20 16 H 0.000000 17 C 2.163813 0.000000 18 H 2.513734 1.084714 0.000000 19 H 2.509853 1.083076 1.752026 0.000000 20 H 3.062883 1.085158 1.756544 1.757116 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404419 -0.205267 -1.380403 2 1 0 -1.210376 -1.252809 -1.590897 3 1 0 -2.480488 -0.092923 -1.290650 4 6 0 -0.913289 0.659430 -2.558970 5 1 0 0.145912 0.520630 -2.737526 6 1 0 -1.440796 0.400175 -3.470632 7 1 0 -1.089003 1.710698 -2.355188 8 6 0 -0.750717 0.171786 -0.033257 9 1 0 -0.881924 1.236593 0.140924 10 1 0 -1.272363 -0.350012 0.761461 11 6 0 0.750717 -0.171786 0.033257 12 1 0 1.272363 0.350012 -0.761461 13 1 0 0.881924 -1.236593 -0.140924 14 6 0 1.404419 0.205267 1.380403 15 1 0 2.480488 0.092923 1.290650 16 1 0 1.210376 1.252809 1.590897 17 6 0 0.913289 -0.659430 2.558970 18 1 0 1.440796 -0.400175 3.470632 19 1 0 -0.145912 -0.520630 2.737526 20 1 0 1.089003 -1.710698 2.355188 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9159027 1.4251020 1.3256477 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.4472050876 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.068071629 A.U. after 8 cycles Convg = 0.2474D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000079057 0.000023087 -0.000067330 2 1 0.000014139 -0.000005182 -0.000037599 3 1 0.000002301 0.000044285 -0.000006785 4 6 -0.000047891 -0.000034244 0.000055424 5 1 0.000019773 -0.000021518 0.000038437 6 1 -0.000031944 -0.000016553 0.000025818 7 1 -0.000002888 -0.000006637 -0.000007010 8 6 0.000133017 -0.000017867 0.000059623 9 1 0.000006870 0.000004133 -0.000003146 10 1 -0.000006163 -0.000021504 -0.000002367 11 6 -0.000133017 0.000017867 -0.000059623 12 1 0.000006163 0.000021504 0.000002367 13 1 -0.000006870 -0.000004133 0.000003146 14 6 -0.000079057 -0.000023087 0.000067330 15 1 -0.000002301 -0.000044285 0.000006785 16 1 -0.000014139 0.000005182 0.000037599 17 6 0.000047891 0.000034244 -0.000055424 18 1 0.000031944 0.000016553 -0.000025818 19 1 -0.000019773 0.000021518 -0.000038437 20 1 0.000002888 0.000006637 0.000007010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133017 RMS 0.000040020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000175893 RMS 0.000033290 Search for a local minimum. Step number 16 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -6.34D-05 DEPred=-6.27D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 5.55D-02 DXNew= 5.0454D+00 1.6660D-01 Trust test= 1.01D+00 RLast= 5.55D-02 DXMaxT set to 3.00D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00237 0.00446 0.02681 Eigenvalues --- 0.03397 0.03808 0.04335 0.04601 0.04748 Eigenvalues --- 0.04884 0.05487 0.05623 0.07056 0.07074 Eigenvalues --- 0.07143 0.07149 0.08353 0.08602 0.09094 Eigenvalues --- 0.09714 0.12232 0.12493 0.12561 0.12952 Eigenvalues --- 0.15118 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16344 0.21948 0.21949 0.23433 0.25363 Eigenvalues --- 0.28519 0.29675 0.31859 0.35438 0.37212 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37286 0.37405 Eigenvalues --- 0.37649 0.38063 0.40127 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.17526745D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02453 -0.02384 0.00608 -0.00677 Iteration 1 RMS(Cart)= 0.00054889 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.83D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05216 0.00001 -0.00002 0.00007 0.00005 2.05222 R2 2.05155 0.00000 -0.00001 0.00003 0.00003 2.05158 R3 2.91406 -0.00015 -0.00029 -0.00011 -0.00040 2.91366 R4 2.91796 -0.00001 0.00002 0.00000 0.00002 2.91798 R5 2.04672 0.00002 -0.00002 0.00009 0.00006 2.04678 R6 2.04981 0.00000 -0.00001 0.00002 0.00001 2.04982 R7 2.05065 -0.00001 -0.00003 0.00001 -0.00001 2.05064 R8 2.05396 0.00000 -0.00002 0.00005 0.00003 2.05399 R9 2.04926 0.00001 -0.00004 0.00006 0.00002 2.04927 R10 2.91335 -0.00018 -0.00007 -0.00052 -0.00059 2.91276 R11 2.04926 0.00001 -0.00004 0.00006 0.00002 2.04927 R12 2.05396 0.00000 -0.00002 0.00005 0.00003 2.05399 R13 2.91796 -0.00001 0.00002 0.00000 0.00002 2.91798 R14 2.05155 0.00000 -0.00001 0.00003 0.00003 2.05158 R15 2.05216 0.00001 -0.00002 0.00007 0.00005 2.05222 R16 2.91406 -0.00015 -0.00029 -0.00011 -0.00040 2.91366 R17 2.04981 0.00000 -0.00001 0.00002 0.00001 2.04982 R18 2.04672 0.00002 -0.00002 0.00009 0.00006 2.04678 R19 2.05065 -0.00001 -0.00003 0.00001 -0.00001 2.05064 A1 1.86811 0.00002 0.00007 0.00011 0.00017 1.86829 A2 1.91331 -0.00004 -0.00005 -0.00009 -0.00014 1.91317 A3 1.90605 0.00002 0.00006 0.00009 0.00015 1.90620 A4 1.89742 -0.00002 -0.00012 -0.00007 -0.00020 1.89722 A5 1.89887 -0.00001 -0.00007 -0.00010 -0.00017 1.89870 A6 1.97690 0.00003 0.00012 0.00007 0.00018 1.97708 A7 1.94508 -0.00005 -0.00008 -0.00014 -0.00022 1.94486 A8 1.93205 -0.00005 -0.00006 -0.00023 -0.00029 1.93176 A9 1.92638 0.00002 0.00000 0.00028 0.00028 1.92665 A10 1.88221 0.00005 0.00007 0.00017 0.00023 1.88244 A11 1.88964 0.00002 0.00004 0.00000 0.00004 1.88967 A12 1.88665 0.00001 0.00004 -0.00007 -0.00003 1.88662 A13 1.90491 0.00002 -0.00004 0.00008 0.00004 1.90495 A14 1.89465 0.00000 -0.00010 -0.00009 -0.00019 1.89446 A15 1.97743 -0.00004 0.00007 -0.00017 -0.00010 1.97733 A16 1.87118 0.00000 0.00003 0.00010 0.00013 1.87131 A17 1.90601 0.00000 0.00006 -0.00003 0.00003 1.90604 A18 1.90671 0.00002 -0.00002 0.00012 0.00010 1.90681 A19 1.90671 0.00002 -0.00002 0.00012 0.00010 1.90681 A20 1.90601 0.00000 0.00006 -0.00003 0.00003 1.90604 A21 1.97743 -0.00004 0.00007 -0.00017 -0.00010 1.97733 A22 1.87118 0.00000 0.00003 0.00010 0.00013 1.87131 A23 1.89465 0.00000 -0.00010 -0.00009 -0.00019 1.89446 A24 1.90491 0.00002 -0.00004 0.00008 0.00004 1.90495 A25 1.89887 -0.00001 -0.00007 -0.00010 -0.00017 1.89870 A26 1.90605 0.00002 0.00006 0.00009 0.00015 1.90620 A27 1.97690 0.00003 0.00012 0.00007 0.00018 1.97708 A28 1.86811 0.00002 0.00007 0.00011 0.00017 1.86829 A29 1.89742 -0.00002 -0.00012 -0.00007 -0.00020 1.89722 A30 1.91331 -0.00004 -0.00005 -0.00009 -0.00014 1.91317 A31 1.93205 -0.00005 -0.00006 -0.00023 -0.00029 1.93176 A32 1.94508 -0.00005 -0.00008 -0.00014 -0.00022 1.94486 A33 1.92638 0.00002 0.00000 0.00028 0.00028 1.92665 A34 1.88221 0.00005 0.00007 0.00017 0.00023 1.88244 A35 1.88665 0.00001 0.00004 -0.00007 -0.00003 1.88662 A36 1.88964 0.00002 0.00004 0.00000 0.00004 1.88967 D1 -1.02765 -0.00001 -0.00102 0.00090 -0.00012 -1.02777 D2 1.06712 -0.00001 -0.00103 0.00086 -0.00016 1.06695 D3 -3.12797 -0.00001 -0.00102 0.00081 -0.00021 -3.12818 D4 -3.06428 0.00000 -0.00100 0.00086 -0.00014 -3.06442 D5 -0.96952 0.00000 -0.00101 0.00083 -0.00018 -0.96970 D6 1.11858 0.00000 -0.00100 0.00077 -0.00023 1.11835 D7 1.10594 0.00001 -0.00090 0.00100 0.00010 1.10604 D8 -3.08248 0.00001 -0.00091 0.00097 0.00005 -3.08243 D9 -0.99439 0.00001 -0.00090 0.00091 0.00001 -0.99437 D10 3.06889 -0.00002 -0.00021 0.00106 0.00085 3.06974 D11 -1.18020 0.00000 -0.00025 0.00117 0.00092 -1.17928 D12 0.94111 0.00000 -0.00031 0.00116 0.00085 0.94196 D13 -1.18087 0.00001 -0.00014 0.00118 0.00104 -1.17983 D14 0.85322 0.00002 -0.00018 0.00129 0.00112 0.85433 D15 2.97453 0.00002 -0.00023 0.00128 0.00105 2.97557 D16 0.93127 0.00000 -0.00027 0.00106 0.00079 0.93206 D17 2.96536 0.00001 -0.00030 0.00117 0.00087 2.96623 D18 -1.19652 0.00001 -0.00036 0.00116 0.00080 -1.19572 D19 1.02706 0.00001 0.00010 0.00014 0.00024 1.02729 D20 -1.01443 0.00000 0.00004 -0.00003 0.00001 -1.01442 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.10011 0.00001 0.00006 0.00017 0.00023 -1.09988 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.01443 0.00000 -0.00004 0.00003 -0.00001 1.01442 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.10011 -0.00001 -0.00006 -0.00017 -0.00023 1.09988 D27 -1.02706 -0.00001 -0.00010 -0.00014 -0.00024 -1.02729 D28 -2.97453 -0.00002 0.00023 -0.00128 -0.00105 -2.97557 D29 -0.94111 0.00000 0.00031 -0.00116 -0.00085 -0.94196 D30 1.19652 -0.00001 0.00036 -0.00116 -0.00080 1.19572 D31 -0.85322 -0.00002 0.00018 -0.00129 -0.00112 -0.85433 D32 1.18020 0.00000 0.00025 -0.00117 -0.00092 1.17928 D33 -2.96536 -0.00001 0.00030 -0.00117 -0.00087 -2.96623 D34 1.18087 -0.00001 0.00014 -0.00118 -0.00104 1.17983 D35 -3.06889 0.00002 0.00021 -0.00106 -0.00085 -3.06974 D36 -0.93127 0.00000 0.00027 -0.00106 -0.00079 -0.93206 D37 3.08248 -0.00001 0.00091 -0.00097 -0.00005 3.08243 D38 -1.10594 -0.00001 0.00090 -0.00100 -0.00010 -1.10604 D39 0.99439 -0.00001 0.00090 -0.00091 -0.00001 0.99437 D40 0.96952 0.00000 0.00101 -0.00083 0.00018 0.96970 D41 3.06428 0.00000 0.00100 -0.00086 0.00014 3.06442 D42 -1.11858 0.00000 0.00100 -0.00077 0.00023 -1.11835 D43 -1.06712 0.00001 0.00103 -0.00086 0.00016 -1.06695 D44 1.02765 0.00001 0.00102 -0.00090 0.00012 1.02777 D45 3.12797 0.00001 0.00102 -0.00081 0.00021 3.12818 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002016 0.001800 NO RMS Displacement 0.000549 0.001200 YES Predicted change in Energy=-2.511308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682477 3.407663 -0.144848 2 1 0 0.876141 2.360070 -0.355587 3 1 0 -0.393547 3.520576 -0.055082 4 6 0 1.173708 4.272131 -1.323265 5 1 0 2.232895 4.132855 -1.501734 6 1 0 0.645916 4.012821 -2.234750 7 1 0 0.998370 5.323504 -1.119739 8 6 0 1.336152 3.784364 1.202423 9 1 0 1.204522 4.849043 1.377163 10 1 0 0.814728 3.261815 1.996808 11 6 0 2.837431 3.441424 1.268469 12 1 0 3.358855 3.963973 0.474084 13 1 0 2.969061 2.376744 1.093729 14 6 0 3.491107 3.818125 2.615740 15 1 0 4.567131 3.705212 2.525974 16 1 0 3.297443 4.865718 2.826479 17 6 0 2.999876 2.953657 3.794157 18 1 0 3.527668 3.212967 4.705642 19 1 0 1.940689 3.092933 3.972626 20 1 0 3.175214 1.902284 3.590631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085987 0.000000 3 H 1.085650 1.746191 0.000000 4 C 1.541843 2.163544 2.151607 0.000000 5 H 2.184225 2.509423 3.060373 1.083109 0.000000 6 H 2.176062 2.513134 2.464496 1.084717 1.752205 7 H 2.172705 3.062810 2.514254 1.085150 1.757161 8 C 1.544129 2.160467 2.154707 2.577480 2.870202 9 H 2.160238 3.050450 2.523882 2.761538 3.139829 10 H 2.150686 2.520055 2.395232 3.488909 3.874236 11 C 2.577292 2.766504 3.492460 3.189849 2.918487 12 H 2.802777 3.069972 3.815382 2.846102 2.280388 13 H 2.797380 2.545803 3.732995 3.557758 3.219052 14 C 3.959511 4.218146 4.723596 4.592627 4.316914 15 H 4.723596 4.871982 5.595022 5.162689 4.674823 16 H 4.218146 4.718742 4.871982 4.699253 4.517055 17 C 4.592627 4.699253 5.162689 5.591178 5.479529 18 H 5.626746 5.777030 6.175358 6.558253 6.407352 19 H 4.316914 4.517055 4.674823 5.479529 5.579915 20 H 4.736423 4.589983 5.352210 5.811074 5.638759 6 7 8 9 10 6 H 0.000000 7 H 1.756520 0.000000 8 C 3.513229 2.806329 0.000000 9 H 3.749297 2.549928 1.086924 0.000000 10 H 4.300999 3.741276 1.084430 1.747911 0.000000 11 C 4.171544 3.553577 1.541366 2.158610 2.157328 12 H 3.834086 3.156024 2.157328 2.498010 3.047014 13 H 4.376360 4.179289 2.158610 3.050606 2.498010 14 C 5.626746 4.736423 2.577292 2.797380 2.802777 15 H 6.175358 5.352210 3.492460 3.732995 3.815382 16 H 5.777030 4.589983 2.766504 2.545803 3.069972 17 C 6.558253 5.811074 3.189849 3.557758 2.846102 18 H 7.557335 6.692293 4.171544 4.376360 3.834086 19 H 6.407352 5.638759 2.918487 3.219052 2.280388 20 H 6.692293 6.215383 3.553577 4.179289 3.156024 11 12 13 14 15 11 C 0.000000 12 H 1.084430 0.000000 13 H 1.086924 1.747911 0.000000 14 C 1.544129 2.150686 2.160238 0.000000 15 H 2.154707 2.395232 2.523882 1.085650 0.000000 16 H 2.160467 2.520055 3.050450 1.085987 1.746191 17 C 2.577480 3.488909 2.761538 1.541843 2.151607 18 H 3.513229 4.300999 3.749297 2.176062 2.464496 19 H 2.870202 3.874236 3.139829 2.184225 3.060373 20 H 2.806329 3.741276 2.549928 2.172705 2.514254 16 17 18 19 20 16 H 0.000000 17 C 2.163544 0.000000 18 H 2.513134 1.084717 0.000000 19 H 2.509423 1.083109 1.752205 0.000000 20 H 3.062810 1.085150 1.756520 1.757161 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404315 -0.205231 -1.380294 2 1 0 -1.210651 -1.252824 -1.591033 3 1 0 -2.480339 -0.092318 -1.290528 4 6 0 -0.913084 0.659237 -2.558711 5 1 0 0.146103 0.519961 -2.737180 6 1 0 -1.440876 0.399927 -3.470196 7 1 0 -1.088422 1.710610 -2.355185 8 6 0 -0.750640 0.171470 -0.033023 9 1 0 -0.882270 1.236149 0.141717 10 1 0 -1.272064 -0.351079 0.761362 11 6 0 0.750640 -0.171470 0.033023 12 1 0 1.272064 0.351079 -0.761362 13 1 0 0.882270 -1.236149 -0.141717 14 6 0 1.404315 0.205231 1.380294 15 1 0 2.480339 0.092318 1.290528 16 1 0 1.210651 1.252824 1.591033 17 6 0 0.913084 -0.659237 2.558711 18 1 0 1.440876 -0.399927 3.470196 19 1 0 -0.146103 -0.519961 2.737180 20 1 0 1.088422 -1.710610 2.355185 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9166553 1.4254402 1.3259121 Standard basis: 3-21G (6D, 7F) There are 41 symmetry adapted basis functions of AG symmetry. There are 41 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 82 basis functions, 132 primitive gaussians, 82 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 249.4649994747 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 41 41 NBsUse= 82 1.00D-06 NBFU= 41 41 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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=6631518. SCF Done: E(RHF) = -234.068071911 A.U. after 6 cycles Convg = 0.4123D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000010170 0.000024953 0.000001916 2 1 0.000003232 0.000010769 -0.000006144 3 1 0.000002120 0.000003399 -0.000001768 4 6 0.000015575 -0.000017284 -0.000007782 5 1 -0.000009910 -0.000001590 0.000000093 6 1 0.000000453 -0.000002728 0.000004725 7 1 -0.000003815 -0.000005292 0.000009909 8 6 0.000012827 -0.000017036 0.000004444 9 1 -0.000007311 -0.000008903 -0.000006428 10 1 -0.000000978 -0.000000589 0.000001847 11 6 -0.000012827 0.000017036 -0.000004444 12 1 0.000000978 0.000000589 -0.000001847 13 1 0.000007311 0.000008903 0.000006428 14 6 0.000010170 -0.000024953 -0.000001916 15 1 -0.000002120 -0.000003399 0.000001768 16 1 -0.000003232 -0.000010769 0.000006144 17 6 -0.000015575 0.000017284 0.000007782 18 1 -0.000000453 0.000002728 -0.000004725 19 1 0.000009910 0.000001590 -0.000000093 20 1 0.000003815 0.000005292 -0.000009909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024953 RMS 0.000009018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019652 RMS 0.000006046 Search for a local minimum. Step number 17 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -2.82D-07 DEPred=-2.51D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.22D-03 DXMaxT set to 3.00D+00 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00237 0.00237 0.00387 0.02681 Eigenvalues --- 0.03398 0.03788 0.04335 0.04748 0.04788 Eigenvalues --- 0.04875 0.05487 0.05583 0.07057 0.07080 Eigenvalues --- 0.07140 0.07143 0.08352 0.08475 0.09095 Eigenvalues --- 0.09710 0.12232 0.12457 0.12562 0.12916 Eigenvalues --- 0.15067 0.16000 0.16000 0.16000 0.16082 Eigenvalues --- 0.17422 0.21948 0.21949 0.23575 0.24619 Eigenvalues --- 0.28519 0.30151 0.30811 0.35679 0.37203 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37367 0.37471 Eigenvalues --- 0.37644 0.38472 0.39429 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.08595663D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16022 -0.11912 -0.02157 -0.01389 -0.00565 Iteration 1 RMS(Cart)= 0.00051775 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.87D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05222 -0.00001 -0.00001 0.00000 -0.00002 2.05220 R2 2.05158 0.00000 -0.00001 0.00000 0.00000 2.05158 R3 2.91366 -0.00002 0.00002 -0.00008 -0.00006 2.91360 R4 2.91798 0.00000 -0.00001 0.00000 -0.00001 2.91798 R5 2.04678 -0.00001 -0.00002 0.00000 -0.00002 2.04676 R6 2.04982 0.00000 -0.00002 0.00001 -0.00001 2.04981 R7 2.05064 0.00000 -0.00001 0.00001 -0.00001 2.05063 R8 2.05399 -0.00001 0.00000 -0.00001 -0.00001 2.05398 R9 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R10 2.91276 -0.00001 -0.00015 0.00007 -0.00008 2.91268 R11 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R12 2.05399 -0.00001 0.00000 -0.00001 -0.00001 2.05398 R13 2.91798 0.00000 -0.00001 0.00000 -0.00001 2.91798 R14 2.05158 0.00000 -0.00001 0.00000 0.00000 2.05158 R15 2.05222 -0.00001 -0.00001 0.00000 -0.00002 2.05220 R16 2.91366 -0.00002 0.00002 -0.00008 -0.00006 2.91360 R17 2.04982 0.00000 -0.00002 0.00001 -0.00001 2.04981 R18 2.04678 -0.00001 -0.00002 0.00000 -0.00002 2.04676 R19 2.05064 0.00000 -0.00001 0.00001 -0.00001 2.05063 A1 1.86829 0.00000 0.00003 0.00001 0.00005 1.86833 A2 1.91317 -0.00001 -0.00008 -0.00006 -0.00013 1.91303 A3 1.90620 0.00000 0.00004 -0.00003 0.00001 1.90621 A4 1.89722 0.00000 -0.00006 0.00006 0.00000 1.89722 A5 1.89870 0.00000 -0.00003 0.00000 -0.00003 1.89867 A6 1.97708 0.00001 0.00009 0.00002 0.00011 1.97719 A7 1.94486 0.00000 -0.00001 0.00002 0.00001 1.94488 A8 1.93176 0.00000 -0.00010 0.00003 -0.00007 1.93170 A9 1.92665 -0.00002 0.00005 -0.00009 -0.00004 1.92661 A10 1.88244 0.00000 0.00006 -0.00003 0.00003 1.88247 A11 1.88967 0.00001 -0.00001 0.00005 0.00004 1.88972 A12 1.88662 0.00001 0.00000 0.00002 0.00003 1.88665 A13 1.90495 -0.00001 -0.00005 -0.00007 -0.00012 1.90483 A14 1.89446 0.00000 -0.00006 -0.00001 -0.00007 1.89439 A15 1.97733 0.00001 0.00002 0.00006 0.00008 1.97741 A16 1.87131 0.00000 0.00001 -0.00002 -0.00001 1.87129 A17 1.90604 0.00000 0.00004 0.00003 0.00006 1.90611 A18 1.90681 0.00000 0.00004 0.00002 0.00006 1.90686 A19 1.90681 0.00000 0.00004 0.00002 0.00006 1.90686 A20 1.90604 0.00000 0.00004 0.00003 0.00006 1.90611 A21 1.97733 0.00001 0.00002 0.00006 0.00008 1.97741 A22 1.87131 0.00000 0.00001 -0.00002 -0.00001 1.87129 A23 1.89446 0.00000 -0.00006 -0.00001 -0.00007 1.89439 A24 1.90495 -0.00001 -0.00005 -0.00007 -0.00012 1.90483 A25 1.89870 0.00000 -0.00003 0.00000 -0.00003 1.89867 A26 1.90620 0.00000 0.00004 -0.00003 0.00001 1.90621 A27 1.97708 0.00001 0.00009 0.00002 0.00011 1.97719 A28 1.86829 0.00000 0.00003 0.00001 0.00005 1.86833 A29 1.89722 0.00000 -0.00006 0.00006 0.00000 1.89722 A30 1.91317 -0.00001 -0.00008 -0.00006 -0.00013 1.91303 A31 1.93176 0.00000 -0.00010 0.00003 -0.00007 1.93170 A32 1.94486 0.00000 -0.00001 0.00002 0.00001 1.94488 A33 1.92665 -0.00002 0.00005 -0.00009 -0.00004 1.92661 A34 1.88244 0.00000 0.00006 -0.00003 0.00003 1.88247 A35 1.88662 0.00001 0.00000 0.00002 0.00003 1.88665 A36 1.88967 0.00001 -0.00001 0.00005 0.00004 1.88972 D1 -1.02777 0.00000 0.00009 0.00026 0.00035 -1.02742 D2 1.06695 0.00000 0.00010 0.00025 0.00035 1.06730 D3 -3.12818 0.00000 0.00007 0.00024 0.00031 -3.12787 D4 -3.06442 0.00000 0.00012 0.00025 0.00037 -3.06405 D5 -0.96970 0.00000 0.00013 0.00024 0.00037 -0.96933 D6 1.11835 0.00000 0.00011 0.00023 0.00033 1.11869 D7 1.10604 0.00000 0.00014 0.00020 0.00034 1.10638 D8 -3.08243 0.00000 0.00015 0.00019 0.00034 -3.08209 D9 -0.99437 0.00000 0.00012 0.00018 0.00030 -0.99407 D10 3.06974 0.00000 0.00029 0.00058 0.00087 3.07061 D11 -1.17928 0.00000 0.00024 0.00051 0.00075 -1.17853 D12 0.94196 0.00000 0.00026 0.00056 0.00082 0.94278 D13 -1.17983 0.00000 0.00033 0.00058 0.00091 -1.17892 D14 0.85433 0.00000 0.00028 0.00050 0.00079 0.85512 D15 2.97557 0.00000 0.00031 0.00056 0.00086 2.97644 D16 0.93206 0.00001 0.00030 0.00066 0.00096 0.93302 D17 2.96623 0.00000 0.00025 0.00059 0.00084 2.96707 D18 -1.19572 0.00001 0.00028 0.00064 0.00091 -1.19481 D19 1.02729 0.00000 0.00003 -0.00004 -0.00001 1.02729 D20 -1.01442 -0.00001 -0.00002 -0.00004 -0.00006 -1.01448 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.09988 0.00000 0.00005 0.00000 0.00005 -1.09983 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.01442 0.00001 0.00002 0.00004 0.00006 1.01448 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 1.09988 0.00000 -0.00005 0.00000 -0.00005 1.09983 D27 -1.02729 0.00000 -0.00003 0.00004 0.00001 -1.02729 D28 -2.97557 0.00000 -0.00031 -0.00056 -0.00086 -2.97644 D29 -0.94196 0.00000 -0.00026 -0.00056 -0.00082 -0.94278 D30 1.19572 -0.00001 -0.00028 -0.00064 -0.00091 1.19481 D31 -0.85433 0.00000 -0.00028 -0.00050 -0.00079 -0.85512 D32 1.17928 0.00000 -0.00024 -0.00051 -0.00075 1.17853 D33 -2.96623 0.00000 -0.00025 -0.00059 -0.00084 -2.96707 D34 1.17983 0.00000 -0.00033 -0.00058 -0.00091 1.17892 D35 -3.06974 0.00000 -0.00029 -0.00058 -0.00087 -3.07061 D36 -0.93206 -0.00001 -0.00030 -0.00066 -0.00096 -0.93302 D37 3.08243 0.00000 -0.00015 -0.00019 -0.00034 3.08209 D38 -1.10604 0.00000 -0.00014 -0.00020 -0.00034 -1.10638 D39 0.99437 0.00000 -0.00012 -0.00018 -0.00030 0.99407 D40 0.96970 0.00000 -0.00013 -0.00024 -0.00037 0.96933 D41 3.06442 0.00000 -0.00012 -0.00025 -0.00037 3.06405 D42 -1.11835 0.00000 -0.00011 -0.00023 -0.00033 -1.11869 D43 -1.06695 0.00000 -0.00010 -0.00025 -0.00035 -1.06730 D44 1.02777 0.00000 -0.00009 -0.00026 -0.00035 1.02742 D45 3.12818 0.00000 -0.00007 -0.00024 -0.00031 3.12787 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001743 0.001800 YES RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-3.395201D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5418 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5441 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0831 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0847 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0852 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0869 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(8,11) 1.5414 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0869 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5441 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,16) 1.086 -DE/DX = 0.0 ! ! R16 R(14,17) 1.5418 -DE/DX = 0.0 ! ! R17 R(17,18) 1.0847 -DE/DX = 0.0 ! ! R18 R(17,19) 1.0831 -DE/DX = 0.0 ! ! R19 R(17,20) 1.0852 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.045 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6164 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.2174 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7027 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.7876 -DE/DX = 0.0 ! ! A6 A(4,1,8) 113.2785 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.4324 -DE/DX = 0.0 ! ! A8 A(1,4,6) 110.6818 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.3891 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8559 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.2704 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.0953 -DE/DX = 0.0 ! ! A13 A(1,8,9) 109.1455 -DE/DX = 0.0 ! ! A14 A(1,8,10) 108.5447 -DE/DX = 0.0 ! ! A15 A(1,8,11) 113.2927 -DE/DX = 0.0 ! ! A16 A(9,8,10) 107.2179 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.2082 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.252 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.252 -DE/DX = 0.0 ! ! A20 A(8,11,13) 109.2082 -DE/DX = 0.0 ! ! A21 A(8,11,14) 113.2927 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.2179 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.5447 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.1455 -DE/DX = 0.0 ! ! A25 A(11,14,15) 108.7876 -DE/DX = 0.0 ! ! A26 A(11,14,16) 109.2174 -DE/DX = 0.0 ! ! A27 A(11,14,17) 113.2785 -DE/DX = 0.0 ! ! A28 A(15,14,16) 107.045 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.7027 -DE/DX = 0.0 ! ! A30 A(16,14,17) 109.6164 -DE/DX = 0.0 ! ! A31 A(14,17,18) 110.6818 -DE/DX = 0.0 ! ! A32 A(14,17,19) 111.4324 -DE/DX = 0.0 ! ! A33 A(14,17,20) 110.3891 -DE/DX = 0.0 ! ! A34 A(18,17,19) 107.8559 -DE/DX = 0.0 ! ! A35 A(18,17,20) 108.0953 -DE/DX = 0.0 ! ! A36 A(19,17,20) 108.2704 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -58.8868 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 61.1319 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -179.2317 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -175.5783 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -55.5596 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 64.0769 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 63.3714 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -176.61 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -56.9735 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 175.8834 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -67.5678 -DE/DX = 0.0 ! ! D12 D(2,1,8,11) 53.9703 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -67.5991 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 48.9498 -DE/DX = 0.0 ! ! D15 D(3,1,8,11) 170.4878 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 53.4033 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) 169.9522 -DE/DX = 0.0 ! ! D18 D(4,1,8,11) -68.5097 -DE/DX = 0.0 ! ! D19 D(1,8,11,12) 58.8596 -DE/DX = 0.0 ! ! D20 D(1,8,11,13) -58.122 -DE/DX = 0.0 ! ! D21 D(1,8,11,14) 180.0 -DE/DX = 0.0 ! ! D22 D(9,8,11,12) -63.0184 -DE/DX = 0.0 ! ! D23 D(9,8,11,13) 180.0 -DE/DX = 0.0 ! ! D24 D(9,8,11,14) 58.122 -DE/DX = 0.0 ! ! D25 D(10,8,11,12) 180.0 -DE/DX = 0.0 ! ! D26 D(10,8,11,13) 63.0184 -DE/DX = 0.0 ! ! D27 D(10,8,11,14) -58.8596 -DE/DX = 0.0 ! ! D28 D(8,11,14,15) -170.4878 -DE/DX = 0.0 ! ! D29 D(8,11,14,16) -53.9703 -DE/DX = 0.0 ! ! D30 D(8,11,14,17) 68.5097 -DE/DX = 0.0 ! ! D31 D(12,11,14,15) -48.9498 -DE/DX = 0.0 ! ! D32 D(12,11,14,16) 67.5678 -DE/DX = 0.0 ! ! D33 D(12,11,14,17) -169.9522 -DE/DX = 0.0 ! ! D34 D(13,11,14,15) 67.5991 -DE/DX = 0.0 ! ! D35 D(13,11,14,16) -175.8834 -DE/DX = 0.0 ! ! D36 D(13,11,14,17) -53.4033 -DE/DX = 0.0 ! ! D37 D(11,14,17,18) 176.61 -DE/DX = 0.0 ! ! D38 D(11,14,17,19) -63.3714 -DE/DX = 0.0 ! ! D39 D(11,14,17,20) 56.9735 -DE/DX = 0.0 ! ! D40 D(15,14,17,18) 55.5596 -DE/DX = 0.0 ! ! D41 D(15,14,17,19) 175.5783 -DE/DX = 0.0 ! ! D42 D(15,14,17,20) -64.0769 -DE/DX = 0.0 ! ! D43 D(16,14,17,18) -61.1319 -DE/DX = 0.0 ! ! D44 D(16,14,17,19) 58.8868 -DE/DX = 0.0 ! ! D45 D(16,14,17,20) 179.2317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682477 3.407663 -0.144848 2 1 0 0.876141 2.360070 -0.355587 3 1 0 -0.393547 3.520576 -0.055082 4 6 0 1.173708 4.272131 -1.323265 5 1 0 2.232895 4.132855 -1.501734 6 1 0 0.645916 4.012821 -2.234750 7 1 0 0.998370 5.323504 -1.119739 8 6 0 1.336152 3.784364 1.202423 9 1 0 1.204522 4.849043 1.377163 10 1 0 0.814728 3.261815 1.996808 11 6 0 2.837431 3.441424 1.268469 12 1 0 3.358855 3.963973 0.474084 13 1 0 2.969061 2.376744 1.093729 14 6 0 3.491107 3.818125 2.615740 15 1 0 4.567131 3.705212 2.525974 16 1 0 3.297443 4.865718 2.826479 17 6 0 2.999876 2.953657 3.794157 18 1 0 3.527668 3.212967 4.705642 19 1 0 1.940689 3.092933 3.972626 20 1 0 3.175214 1.902284 3.590631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085987 0.000000 3 H 1.085650 1.746191 0.000000 4 C 1.541843 2.163544 2.151607 0.000000 5 H 2.184225 2.509423 3.060373 1.083109 0.000000 6 H 2.176062 2.513134 2.464496 1.084717 1.752205 7 H 2.172705 3.062810 2.514254 1.085150 1.757161 8 C 1.544129 2.160467 2.154707 2.577480 2.870202 9 H 2.160238 3.050450 2.523882 2.761538 3.139829 10 H 2.150686 2.520055 2.395232 3.488909 3.874236 11 C 2.577292 2.766504 3.492460 3.189849 2.918487 12 H 2.802777 3.069972 3.815382 2.846102 2.280388 13 H 2.797380 2.545803 3.732995 3.557758 3.219052 14 C 3.959511 4.218146 4.723596 4.592627 4.316914 15 H 4.723596 4.871982 5.595022 5.162689 4.674823 16 H 4.218146 4.718742 4.871982 4.699253 4.517055 17 C 4.592627 4.699253 5.162689 5.591178 5.479529 18 H 5.626746 5.777030 6.175358 6.558253 6.407352 19 H 4.316914 4.517055 4.674823 5.479529 5.579915 20 H 4.736423 4.589983 5.352210 5.811074 5.638759 6 7 8 9 10 6 H 0.000000 7 H 1.756520 0.000000 8 C 3.513229 2.806329 0.000000 9 H 3.749297 2.549928 1.086924 0.000000 10 H 4.300999 3.741276 1.084430 1.747911 0.000000 11 C 4.171544 3.553577 1.541366 2.158610 2.157328 12 H 3.834086 3.156024 2.157328 2.498010 3.047014 13 H 4.376360 4.179289 2.158610 3.050606 2.498010 14 C 5.626746 4.736423 2.577292 2.797380 2.802777 15 H 6.175358 5.352210 3.492460 3.732995 3.815382 16 H 5.777030 4.589983 2.766504 2.545803 3.069972 17 C 6.558253 5.811074 3.189849 3.557758 2.846102 18 H 7.557335 6.692293 4.171544 4.376360 3.834086 19 H 6.407352 5.638759 2.918487 3.219052 2.280388 20 H 6.692293 6.215383 3.553577 4.179289 3.156024 11 12 13 14 15 11 C 0.000000 12 H 1.084430 0.000000 13 H 1.086924 1.747911 0.000000 14 C 1.544129 2.150686 2.160238 0.000000 15 H 2.154707 2.395232 2.523882 1.085650 0.000000 16 H 2.160467 2.520055 3.050450 1.085987 1.746191 17 C 2.577480 3.488909 2.761538 1.541843 2.151607 18 H 3.513229 4.300999 3.749297 2.176062 2.464496 19 H 2.870202 3.874236 3.139829 2.184225 3.060373 20 H 2.806329 3.741276 2.549928 2.172705 2.514254 16 17 18 19 20 16 H 0.000000 17 C 2.163544 0.000000 18 H 2.513134 1.084717 0.000000 19 H 2.509423 1.083109 1.752205 0.000000 20 H 3.062810 1.085150 1.756520 1.757161 0.000000 Stoichiometry C6H14 Framework group CI[X(C6H14)] Deg. of freedom 27 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404315 -0.205231 -1.380294 2 1 0 -1.210651 -1.252824 -1.591033 3 1 0 -2.480339 -0.092318 -1.290528 4 6 0 -0.913084 0.659237 -2.558711 5 1 0 0.146103 0.519961 -2.737180 6 1 0 -1.440876 0.399927 -3.470196 7 1 0 -1.088422 1.710610 -2.355185 8 6 0 -0.750640 0.171470 -0.033023 9 1 0 -0.882270 1.236149 0.141717 10 1 0 -1.272064 -0.351079 0.761362 11 6 0 0.750640 -0.171470 0.033023 12 1 0 1.272064 0.351079 -0.761362 13 1 0 0.882270 -1.236149 -0.141717 14 6 0 1.404315 0.205231 1.380294 15 1 0 2.480339 0.092318 1.290528 16 1 0 1.210651 1.252824 1.591033 17 6 0 0.913084 -0.659237 2.558711 18 1 0 1.440876 -0.399927 3.470196 19 1 0 -0.146103 -0.519961 2.737180 20 1 0 1.088422 -1.710610 2.355185 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9166553 1.4254402 1.3259121 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.15749 -11.15730 -11.15443 -11.15420 -11.14829 Alpha occ. eigenvalues -- -11.14827 -1.08520 -1.03430 -0.95672 -0.88829 Alpha occ. eigenvalues -- -0.81132 -0.77086 -0.63576 -0.61820 -0.61385 Alpha occ. eigenvalues -- -0.56965 -0.56398 -0.53915 -0.50999 -0.49555 Alpha occ. eigenvalues -- -0.48189 -0.47174 -0.45426 -0.44117 -0.43311 Alpha virt. eigenvalues -- 0.25871 0.28274 0.29242 0.30257 0.33138 Alpha virt. eigenvalues -- 0.33793 0.34530 0.35124 0.36411 0.36523 Alpha virt. eigenvalues -- 0.37029 0.37457 0.41547 0.41551 0.43256 Alpha virt. eigenvalues -- 0.45020 0.45866 0.47791 0.48882 0.86042 Alpha virt. eigenvalues -- 0.89710 0.90222 0.96520 0.98261 0.98335 Alpha virt. eigenvalues -- 1.00891 1.02967 1.06152 1.06443 1.09407 Alpha virt. eigenvalues -- 1.10205 1.15209 1.16183 1.25022 1.25908 Alpha virt. eigenvalues -- 1.27951 1.32968 1.37130 1.37605 1.37704 Alpha virt. eigenvalues -- 1.38401 1.38689 1.39159 1.43798 1.45551 Alpha virt. eigenvalues -- 1.46644 1.47440 1.47965 1.48876 1.55411 Alpha virt. eigenvalues -- 1.66156 1.87102 2.01420 2.19049 2.45551 Alpha virt. eigenvalues -- 2.48041 2.63952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.426060 0.384809 0.391239 0.250088 -0.042565 -0.040170 2 H 0.384809 0.526764 -0.027369 -0.043918 -0.001932 -0.001210 3 H 0.391239 -0.027369 0.520045 -0.045041 0.002990 -0.001871 4 C 0.250088 -0.043918 -0.045041 5.367185 0.376934 0.379944 5 H -0.042565 -0.001932 0.002990 0.376934 0.517269 -0.026937 6 H -0.040170 -0.001210 -0.001871 0.379944 -0.026937 0.513822 7 H -0.045525 0.003133 -0.001651 0.376883 -0.027245 -0.026345 8 C 0.258529 -0.045832 -0.044188 -0.078781 -0.001489 0.003238 9 H -0.044627 0.003345 -0.001013 -0.002374 0.000076 -0.000034 10 H -0.043014 -0.000817 -0.002303 0.003271 -0.000040 -0.000047 11 C -0.073053 -0.002543 0.003407 -0.000029 0.001381 -0.000011 12 H -0.001696 0.000118 -0.000026 0.000976 0.000803 0.000008 13 H -0.000648 0.002778 -0.000025 0.000106 0.000102 -0.000011 14 C 0.003220 -0.000026 -0.000056 -0.000045 -0.000017 0.000000 15 H -0.000056 0.000000 0.000000 0.000001 0.000001 0.000000 16 H -0.000026 0.000002 0.000000 0.000001 0.000002 0.000000 17 C -0.000045 0.000001 0.000001 -0.000001 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000017 0.000002 0.000001 0.000000 0.000000 0.000000 20 H -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.045525 0.258529 -0.044627 -0.043014 -0.073053 -0.001696 2 H 0.003133 -0.045832 0.003345 -0.000817 -0.002543 0.000118 3 H -0.001651 -0.044188 -0.001013 -0.002303 0.003407 -0.000026 4 C 0.376883 -0.078781 -0.002374 0.003271 -0.000029 0.000976 5 H -0.027245 -0.001489 0.000076 -0.000040 0.001381 0.000803 6 H -0.026345 0.003238 -0.000034 -0.000047 -0.000011 0.000008 7 H 0.523053 -0.001515 0.002882 -0.000023 0.000073 0.000098 8 C -0.001515 5.462975 0.383639 0.388797 0.244226 -0.045633 9 H 0.002882 0.383639 0.530533 -0.027049 -0.047911 -0.001787 10 H -0.000023 0.388797 -0.027049 0.516007 -0.045633 0.003068 11 C 0.000073 0.244226 -0.047911 -0.045633 5.462975 0.388797 12 H 0.000098 -0.045633 -0.001787 0.003068 0.388797 0.516007 13 H 0.000013 -0.047911 0.003346 -0.001787 0.383639 -0.027049 14 C -0.000011 -0.073053 -0.000648 -0.001696 0.258529 -0.043014 15 H 0.000000 0.003407 -0.000025 -0.000026 -0.044188 -0.002303 16 H 0.000000 -0.002543 0.002778 0.000118 -0.045832 -0.000817 17 C 0.000000 -0.000029 0.000106 0.000976 -0.078781 0.003271 18 H 0.000000 -0.000011 -0.000011 0.000008 0.003238 -0.000047 19 H 0.000000 0.001381 0.000102 0.000803 -0.001489 -0.000040 20 H 0.000000 0.000073 0.000013 0.000098 -0.001515 -0.000023 13 14 15 16 17 18 1 C -0.000648 0.003220 -0.000056 -0.000026 -0.000045 0.000000 2 H 0.002778 -0.000026 0.000000 0.000002 0.000001 0.000000 3 H -0.000025 -0.000056 0.000000 0.000000 0.000001 0.000000 4 C 0.000106 -0.000045 0.000001 0.000001 -0.000001 0.000000 5 H 0.000102 -0.000017 0.000001 0.000002 0.000000 0.000000 6 H -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000013 -0.000011 0.000000 0.000000 0.000000 0.000000 8 C -0.047911 -0.073053 0.003407 -0.002543 -0.000029 -0.000011 9 H 0.003346 -0.000648 -0.000025 0.002778 0.000106 -0.000011 10 H -0.001787 -0.001696 -0.000026 0.000118 0.000976 0.000008 11 C 0.383639 0.258529 -0.044188 -0.045832 -0.078781 0.003238 12 H -0.027049 -0.043014 -0.002303 -0.000817 0.003271 -0.000047 13 H 0.530533 -0.044627 -0.001013 0.003345 -0.002374 -0.000034 14 C -0.044627 5.426060 0.391239 0.384809 0.250088 -0.040170 15 H -0.001013 0.391239 0.520045 -0.027369 -0.045041 -0.001871 16 H 0.003345 0.384809 -0.027369 0.526764 -0.043918 -0.001210 17 C -0.002374 0.250088 -0.045041 -0.043918 5.367185 0.379944 18 H -0.000034 -0.040170 -0.001871 -0.001210 0.379944 0.513822 19 H 0.000076 -0.042565 0.002990 -0.001932 0.376934 -0.026937 20 H 0.002882 -0.045525 -0.001651 0.003133 0.376883 -0.026345 19 20 1 C -0.000017 -0.000011 2 H 0.000002 0.000000 3 H 0.000001 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 C 0.001381 0.000073 9 H 0.000102 0.000013 10 H 0.000803 0.000098 11 C -0.001489 -0.001515 12 H -0.000040 -0.000023 13 H 0.000076 0.002882 14 C -0.042565 -0.045525 15 H 0.002990 -0.001651 16 H -0.001932 0.003133 17 C 0.376934 0.376883 18 H -0.026937 -0.026345 19 H 0.517269 -0.027245 20 H -0.027245 0.523053 Mulliken atomic charges: 1 1 C -0.422491 2 H 0.202693 3 H 0.205861 4 C -0.585200 5 H 0.200667 6 H 0.199622 7 H 0.196179 8 C -0.405280 9 H 0.198659 10 H 0.209290 11 C -0.405280 12 H 0.209290 13 H 0.198659 14 C -0.422491 15 H 0.205861 16 H 0.202693 17 C -0.585200 18 H 0.199622 19 H 0.200667 20 H 0.196179 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013937 4 C 0.011268 8 C 0.002668 11 C 0.002668 14 C -0.013937 17 C 0.011268 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 978.3320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1677 YY= -42.1963 ZZ= -42.9014 XY= -0.0817 XZ= -0.0595 YZ= 0.2470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2541 YY= 0.2255 ZZ= -0.4796 XY= -0.0817 XZ= -0.0595 YZ= 0.2470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.7010 YYYY= -128.0329 ZZZZ= -858.3652 XXXY= 19.8777 XXXZ= -187.7219 YYYX= 17.5861 YYYZ= 68.3284 ZZZX= -183.2473 ZZZY= 74.5261 XXYY= -86.8206 XXZZ= -201.4441 YYZZ= -168.9526 XXYZ= 21.7688 YYXZ= -63.1052 ZZXY= 8.6033 N-N= 2.494649994747D+02 E-N=-1.042189554567D+03 KE= 2.337133626530D+02 Symmetry AG KE= 1.183623942987D+02 Symmetry AU KE= 1.153509683544D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H14|FYL10|27-Nov-2012|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,0.6824768391,3.4076 626243,-0.144847864|H,0.8761406347,2.3600701021,-0.3555871873|H,-0.393 5472943,3.5205759625,-0.0550819642|C,1.1737076596,4.2721305032,-1.3232 65208|H,2.2328946325,4.1328551245,-1.501734272|H,0.6459155414,4.012820 7737,-2.2347501408|H,0.9983695178,5.3235035257,-1.1197391415|C,1.33615 21898,3.7843638844,1.2024228439|H,1.2045221144,4.849043383,1.377163407 2|H,0.8147281781,3.2618153694,1.9968078634|C,2.8374313074,3.4414239916 ,1.2684692001|H,3.3588553191,3.9639725066,0.4740841806|H,2.9690613828, 2.376744493,1.0937286368|C,3.4911066581,3.8181252517,2.615739908|H,4.5 671307915,3.7052119135,2.5259740082|H,3.2974428625,4.8657177739,2.8264 792313|C,2.9998758376,2.9536573728,3.794157252|H,3.5276679558,3.212967 1023,4.7056421848|H,1.9406888647,3.0929327515,3.972626316|H,3.17521397 94,1.9022843503,3.5906311855||Version=EM64W-G09RevC.01|State=1-AG|HF=- 234.0680719|RMSD=4.123e-009|RMSF=9.018e-006|Dipole=0.,0.,0.|Quadrupole =0.1888989,0.1676522,-0.3565511,-0.0607517,-0.044259,0.1836514|PG=CI [ X(C6H14)]||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:57:40 2012.