Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Chair/Gau-7671.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Chair/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 7695. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=boat_opt_631g_d_part_f.chk ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17844 1.20624 1.07036 C -0.4141 0.00002 1.38973 C 0.17844 -1.20627 1.06993 C 0.17844 -1.20627 -1.06993 C -0.4141 0.00002 -1.38973 C 0.17844 1.20624 -1.07036 H -0.34044 2.12383 1.27558 H -1.47558 0.00001 1.56831 H -1.47558 0.00001 -1.56831 H 1.24975 1.28086 -1.09626 H -0.34044 2.12383 -1.27558 H 1.24975 1.28086 1.09626 H -0.3402 -2.12391 1.27557 H 1.24977 -1.28073 1.09605 H 1.24977 -1.28073 -1.09605 H -0.3402 -2.12391 -1.27557 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1407 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1925 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1921 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3682 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6477 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.874 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0166 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3819 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7018 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6667 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4767 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4752 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3847 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6459 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8585 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.039 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3932 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6929 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3847 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3932 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.039 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8585 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6459 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6929 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6667 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4752 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4767 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3682 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0166 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.874 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6477 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7018 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.6181 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.6181 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6068 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6068 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7772 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9344 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9552 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2436 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3922 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.8962 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1464 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3504 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3504 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5032 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1464 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5032 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.1057 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.7971 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7855 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.0021 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.4021 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.9264 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.2902 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.886 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.1363 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.3644 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.3644 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.4993 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.1363 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.4993 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.1285 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.8261 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.7855 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.9264 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.4021 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 166.886 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.0021 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.2902 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.1285 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.8261 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.7772 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.3922 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -175.9552 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.9344 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.8962 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.2436 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.1057 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.7971 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178442 1.206243 1.070357 2 6 0 -0.414101 0.000020 1.389732 3 6 0 0.178442 -1.206273 1.069934 4 6 0 0.178442 -1.206273 -1.069934 5 6 0 -0.414101 0.000020 -1.389732 6 6 0 0.178442 1.206243 -1.070357 7 1 0 -0.340439 2.123827 1.275577 8 1 0 -1.475577 0.000007 1.568307 9 1 0 -1.475577 0.000007 -1.568307 10 1 0 1.249745 1.280861 -1.096263 11 1 0 -0.340439 2.123827 -1.275577 12 1 0 1.249745 1.280861 1.096263 13 1 0 -0.340200 -2.123908 1.275567 14 1 0 1.249770 -1.280728 1.096053 15 1 0 1.249770 -1.280728 -1.096053 16 1 0 -0.340200 -2.123908 -1.275567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381333 0.000000 3 C 2.412516 1.381492 0.000000 4 C 3.225070 2.802893 2.139868 0.000000 5 C 2.803234 2.779464 2.802893 1.381492 0.000000 6 C 2.140714 2.803234 3.225070 2.412516 1.381333 7 H 1.073924 2.128148 3.376550 4.106120 3.408791 8 H 2.106831 1.076392 2.106957 3.339342 3.142726 9 H 3.339660 3.142726 3.339342 2.106957 1.076392 10 H 2.418160 3.254091 3.467843 2.708176 2.120156 11 H 2.571887 3.408791 4.106120 3.376550 2.128148 12 H 1.074211 2.120156 2.708176 3.467843 3.254091 13 H 3.376538 2.128278 1.073931 2.571462 3.408863 14 H 2.708030 2.120148 1.074230 2.417599 3.253907 15 H 3.467867 3.253907 2.417599 1.074230 2.120148 16 H 4.106368 3.408863 2.571462 1.073931 2.128278 6 7 8 9 10 6 C 0.000000 7 H 2.571887 0.000000 8 H 3.339660 2.425869 0.000000 9 H 2.106831 3.726503 3.136614 0.000000 10 H 1.074211 2.977398 4.020933 3.048080 0.000000 11 H 1.073924 2.551154 3.726503 2.425869 1.808710 12 H 2.418160 1.808710 3.048080 4.020933 2.192526 13 H 4.106368 4.247735 2.426065 3.726622 4.443642 14 H 3.467867 3.761913 3.048085 4.020773 3.371645 15 H 2.708030 4.443466 4.020773 3.048085 2.561589 16 H 3.376538 4.954956 3.726622 2.426065 3.761984 11 12 13 14 15 11 H 0.000000 12 H 2.977398 0.000000 13 H 4.954956 3.761984 0.000000 14 H 4.443466 2.561589 1.808641 0.000000 15 H 3.761913 3.371645 2.977170 2.192106 0.000000 16 H 4.247735 4.443642 2.551134 2.977170 1.808641 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178442 -1.206243 1.070357 2 6 0 0.414101 -0.000020 1.389732 3 6 0 -0.178442 1.206273 1.069934 4 6 0 -0.178442 1.206273 -1.069934 5 6 0 0.414101 -0.000020 -1.389732 6 6 0 -0.178442 -1.206243 -1.070357 7 1 0 0.340439 -2.123827 1.275577 8 1 0 1.475577 -0.000007 1.568307 9 1 0 1.475577 -0.000007 -1.568307 10 1 0 -1.249745 -1.280861 -1.096263 11 1 0 0.340439 -2.123827 -1.275577 12 1 0 -1.249745 -1.280861 1.096263 13 1 0 0.340200 2.123908 1.275567 14 1 0 -1.249770 1.280728 1.096053 15 1 0 -1.249770 1.280728 -1.096053 16 1 0 0.340200 2.123908 -1.275567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353673 3.7581969 2.3802279 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8311026884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540456307 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.10D-02 1.31D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.35D-02 4.86D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.38D-04 2.42D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-07 1.46D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.54D-09 8.16D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.24D-12 4.17D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.59D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 150 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17904 -10.17904 -10.17901 -10.17901 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75960 -0.69095 -0.63891 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48259 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39945 -0.38161 -0.37386 -0.35300 -0.34419 Alpha occ. eigenvalues -- -0.33470 -0.23453 -0.20691 Alpha virt. eigenvalues -- 0.00102 0.02216 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14520 0.14688 0.17899 0.18958 0.19805 Alpha virt. eigenvalues -- 0.20301 0.23940 0.24203 0.26946 0.33068 Alpha virt. eigenvalues -- 0.36955 0.41457 0.48173 0.50558 0.54225 Alpha virt. eigenvalues -- 0.55701 0.55981 0.57928 0.61240 0.62061 Alpha virt. eigenvalues -- 0.64038 0.64997 0.67851 0.72218 0.74155 Alpha virt. eigenvalues -- 0.78762 0.80555 0.84669 0.86292 0.88316 Alpha virt. eigenvalues -- 0.88549 0.89235 0.90484 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95249 0.96993 0.99368 1.02581 1.13145 Alpha virt. eigenvalues -- 1.15341 1.22135 1.24584 1.29325 1.42470 Alpha virt. eigenvalues -- 1.52131 1.55526 1.56358 1.63392 1.66333 Alpha virt. eigenvalues -- 1.73483 1.77649 1.82352 1.86834 1.91868 Alpha virt. eigenvalues -- 1.97189 2.03258 2.05915 2.07505 2.10041 Alpha virt. eigenvalues -- 2.10200 2.17879 2.19800 2.27053 2.27177 Alpha virt. eigenvalues -- 2.32422 2.33685 2.38876 2.52131 2.53156 Alpha virt. eigenvalues -- 2.59534 2.61003 2.77428 2.82979 2.87309 Alpha virt. eigenvalues -- 2.92588 4.14232 4.27747 4.31858 4.40364 Alpha virt. eigenvalues -- 4.43177 4.54710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096549 0.576067 -0.041910 -0.025170 -0.029040 0.108591 2 C 0.576067 4.717792 0.575752 -0.029073 -0.050039 -0.029040 3 C -0.041910 0.575752 5.096607 0.108990 -0.029073 -0.025170 4 C -0.025170 -0.029073 0.108990 5.096607 0.575752 -0.041910 5 C -0.029040 -0.050039 -0.029073 0.575752 4.717792 0.576067 6 C 0.108591 -0.029040 -0.025170 -0.041910 0.576067 5.096549 7 H 0.366577 -0.025946 0.005722 0.000257 0.000407 -0.008853 8 H -0.056192 0.380596 -0.056204 0.000436 -0.001400 0.000436 9 H 0.000436 -0.001400 0.000436 -0.056204 0.380596 -0.056192 10 H -0.014658 -0.001680 0.001409 -0.009743 -0.035267 0.372714 11 H -0.008853 0.000407 0.000257 0.005722 -0.025946 0.366577 12 H 0.372714 -0.035267 -0.009743 0.001409 -0.001680 -0.014658 13 H 0.005722 -0.025945 0.366574 -0.008890 0.000408 0.000257 14 H -0.009739 -0.035268 0.372701 -0.014699 -0.001679 0.001411 15 H 0.001411 -0.001679 -0.014699 0.372701 -0.035268 -0.009739 16 H 0.000257 0.000408 -0.008890 0.366574 -0.025945 0.005722 7 8 9 10 11 12 1 C 0.366577 -0.056192 0.000436 -0.014658 -0.008853 0.372714 2 C -0.025946 0.380596 -0.001400 -0.001680 0.000407 -0.035267 3 C 0.005722 -0.056204 0.000436 0.001409 0.000257 -0.009743 4 C 0.000257 0.000436 -0.056204 -0.009743 0.005722 0.001409 5 C 0.000407 -0.001400 0.380596 -0.035267 -0.025946 -0.001680 6 C -0.008853 0.000436 -0.056192 0.372714 0.366577 -0.014658 7 H 0.567325 -0.007523 0.000077 0.001112 -0.002165 -0.042045 8 H -0.007523 0.619636 -0.000458 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000458 0.619636 0.006183 -0.007523 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574819 -0.042045 -0.005133 11 H -0.002165 0.000077 -0.007523 -0.042045 0.567325 0.001112 12 H -0.042045 0.006183 -0.000072 -0.005133 0.001112 0.574819 13 H -0.000240 -0.007515 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006182 -0.000072 -0.000226 -0.000011 0.005326 15 H -0.000011 -0.000072 0.006182 0.005326 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007515 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009739 0.001411 0.000257 2 C -0.025945 -0.035268 -0.001679 0.000408 3 C 0.366574 0.372701 -0.014699 -0.008890 4 C -0.008890 -0.014699 0.372701 0.366574 5 C 0.000408 -0.001679 -0.035268 -0.025945 6 C 0.000257 0.001411 -0.009739 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007515 0.006182 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006182 -0.007515 10 H -0.000011 -0.000226 0.005326 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005326 -0.000226 -0.000011 13 H 0.567331 -0.042033 0.001116 -0.002168 14 H -0.042033 0.574855 -0.005144 0.001116 15 H 0.001116 -0.005144 0.574855 -0.042033 16 H -0.002168 0.001116 -0.042033 0.567331 Mulliken charges: 1 1 C -0.342761 2 C -0.015685 3 C -0.342759 4 C -0.342759 5 C -0.015685 6 C -0.342761 7 H 0.145361 8 H 0.115812 9 H 0.115812 10 H 0.147325 11 H 0.145361 12 H 0.147325 13 H 0.145372 14 H 0.147334 15 H 0.147334 16 H 0.145372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050075 2 C 0.100127 3 C -0.050053 4 C -0.050053 5 C 0.100127 6 C -0.050075 APT charges: 1 1 C -0.860961 2 C -0.425980 3 C -0.861124 4 C -0.861124 5 C -0.425980 6 C -0.860961 7 H 0.495909 8 H 0.400523 9 H 0.400523 10 H 0.377843 11 H 0.495909 12 H 0.377843 13 H 0.496002 14 H 0.377787 15 H 0.377787 16 H 0.496002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012792 2 C -0.025457 3 C 0.012666 4 C 0.012666 5 C -0.025457 6 C 0.012792 Electronic spatial extent (au): = 585.5524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0563 Y= 0.0002 Z= 0.0000 Tot= 0.0563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4705 YY= -35.5382 ZZ= -42.6468 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4147 YY= 2.3470 ZZ= -4.7617 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1669 YYY= -0.0013 ZZZ= 0.0000 XYY= 1.5958 XXY= -0.0015 XXZ= 0.0000 XZZ= 2.1733 YZZ= 0.0038 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7939 YYYY= -311.9384 ZZZZ= -413.3873 XXXY= 0.0031 XXXZ= 0.0000 YYYX= 0.0017 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7145 XXZZ= -75.5225 YYZZ= -115.8939 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0017 N-N= 2.288311026884D+02 E-N=-1.000082444431D+03 KE= 2.325255061910D+02 Symmetry A' KE= 1.161677898725D+02 Symmetry A" KE= 1.163577163184D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.722 0.022 133.419 0.000 0.000 117.731 Calling FoFJK, ICntrl= 100147 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 -0.001246458 0.002128301 -0.002418653 2 6 0.002334860 0.000000387 0.009641498 3 6 -0.001217056 -0.002131009 -0.002521552 4 6 -0.001217056 -0.002131009 0.002521552 5 6 0.002334860 0.000000387 -0.009641498 6 6 -0.001246458 0.002128301 0.002418653 7 1 -0.003776971 0.008260252 0.002912568 8 1 -0.010211274 -0.000000121 0.000959232 9 1 -0.010211274 -0.000000121 -0.000959232 10 1 0.008954563 0.001031985 -0.000728428 11 1 -0.003776971 0.008260252 -0.002912568 12 1 0.008954563 0.001031985 0.000728428 13 1 -0.003783516 -0.008254299 0.002906374 14 1 0.008945852 -0.001035496 0.000752675 15 1 0.008945852 -0.001035496 -0.000752675 16 1 -0.003783516 -0.008254299 -0.002906374 ------------------------------------------------------------------- Cartesian Forces: Max 0.010211274 RMS 0.004887215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012893575 RMS 0.003910853 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03076 0.00197 0.00563 0.00819 0.01037 Eigenvalues --- 0.01100 0.01241 0.01538 0.02302 0.02573 Eigenvalues --- 0.02676 0.02730 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05259 0.05328 0.05430 Eigenvalues --- 0.05974 0.06115 0.06819 0.07177 0.09799 Eigenvalues --- 0.12174 0.12379 0.17200 0.32742 0.33751 Eigenvalues --- 0.37597 0.37978 0.38535 0.38735 0.38799 Eigenvalues --- 0.38820 0.38844 0.39091 0.40207 0.42253 Eigenvalues --- 0.46038 0.54898 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D16 1 0.51002 -0.50945 -0.15710 0.15710 0.15710 D53 D40 D24 D6 D50 1 -0.15710 0.11668 -0.11668 -0.11662 0.11662 RFO step: Lambda0=8.809137683D-08 Lambda=-4.88364912D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02567496 RMS(Int)= 0.00012006 Iteration 2 RMS(Cart)= 0.00009811 RMS(Int)= 0.00004993 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004993 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.01288 0.00000 0.02256 0.02256 2.63290 R2 4.04536 0.00534 0.00000 0.08603 0.08613 4.13149 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.02996 0.00899 0.00000 0.02283 0.02283 2.05280 R5 2.61064 0.01289 0.00000 0.02227 0.02227 2.63291 R6 2.03409 0.01023 0.00000 0.02636 0.02636 2.06044 R7 4.04376 0.00528 0.00000 0.08759 0.08769 4.13145 R8 2.02944 0.00944 0.00000 0.02367 0.02367 2.05311 R9 2.03000 0.00898 0.00000 0.02280 0.02280 2.05280 R10 2.61064 0.01289 0.00000 0.02227 0.02227 2.63291 R11 2.03000 0.00898 0.00000 0.02280 0.02280 2.05280 R12 2.02944 0.00944 0.00000 0.02367 0.02367 2.05311 R13 2.61034 0.01288 0.00000 0.02256 0.02256 2.63290 R14 2.03409 0.01023 0.00000 0.02636 0.02636 2.06044 R15 2.02996 0.00899 0.00000 0.02283 0.02283 2.05280 R16 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R17 4.14327 0.00117 0.00000 0.03974 0.03964 4.18292 R18 4.14248 0.00116 0.00000 0.04029 0.04019 4.18267 A1 1.80412 0.00072 0.00000 0.00584 0.00575 1.80986 A2 2.08825 -0.00008 0.00000 0.00008 -0.00003 2.08822 A3 2.07474 0.00007 0.00000 -0.00005 -0.00005 2.07469 A4 1.76307 0.00089 0.00000 0.01566 0.01562 1.77870 A5 1.59491 -0.00113 0.00000 -0.01168 -0.01159 1.58332 A6 2.00192 -0.00029 0.00000 -0.00562 -0.00558 1.99634 A7 2.12349 0.00033 0.00000 0.00725 0.00720 2.13069 A8 2.05036 -0.00034 0.00000 -0.00523 -0.00523 2.04513 A9 2.05033 -0.00034 0.00000 -0.00520 -0.00520 2.04513 A10 1.80440 0.00073 0.00000 0.00555 0.00547 1.80987 A11 2.08821 -0.00008 0.00000 0.00012 0.00002 2.08823 A12 2.07447 0.00007 0.00000 0.00021 0.00020 2.07467 A13 1.76346 0.00088 0.00000 0.01533 0.01529 1.77875 A14 1.59511 -0.00112 0.00000 -0.01193 -0.01184 1.58327 A15 2.00177 -0.00029 0.00000 -0.00548 -0.00543 1.99633 A16 1.80440 0.00073 0.00000 0.00555 0.00547 1.80987 A17 1.59511 -0.00112 0.00000 -0.01193 -0.01184 1.58327 A18 1.76346 0.00088 0.00000 0.01533 0.01529 1.77875 A19 2.07447 0.00007 0.00000 0.00021 0.00020 2.07467 A20 2.08821 -0.00008 0.00000 0.00012 0.00002 2.08823 A21 2.00177 -0.00029 0.00000 -0.00548 -0.00543 1.99633 A22 2.12349 0.00033 0.00000 0.00725 0.00720 2.13069 A23 2.05033 -0.00034 0.00000 -0.00520 -0.00520 2.04513 A24 2.05036 -0.00034 0.00000 -0.00523 -0.00523 2.04513 A25 1.80412 0.00072 0.00000 0.00584 0.00575 1.80986 A26 1.59491 -0.00113 0.00000 -0.01168 -0.01159 1.58332 A27 1.76307 0.00089 0.00000 0.01566 0.01562 1.77870 A28 2.07474 0.00007 0.00000 -0.00005 -0.00005 2.07469 A29 2.08825 -0.00008 0.00000 0.00008 -0.00003 2.08822 A30 2.00192 -0.00029 0.00000 -0.00562 -0.00558 1.99634 A31 1.54668 0.00113 0.00000 0.01168 0.01159 1.55827 A32 1.54668 0.00113 0.00000 0.01168 0.01159 1.55827 A33 1.54648 0.00112 0.00000 0.01193 0.01184 1.55832 A34 1.54648 0.00112 0.00000 0.01193 0.01184 1.55832 D1 1.13058 -0.00171 0.00000 -0.01586 -0.01585 1.11473 D2 -1.63946 -0.00061 0.00000 -0.00501 -0.00498 -1.64445 D3 3.07100 -0.00013 0.00000 0.00777 0.00774 3.07874 D4 0.30096 0.00097 0.00000 0.01862 0.01861 0.31957 D5 -0.60026 -0.00082 0.00000 -0.00545 -0.00547 -0.60573 D6 2.91289 0.00028 0.00000 0.00540 0.00539 2.91828 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09695 0.00013 0.00000 0.00245 0.00248 -2.09447 D9 2.17032 0.00058 0.00000 0.00900 0.00909 2.17942 D10 -2.17032 -0.00058 0.00000 -0.00900 -0.00909 -2.17942 D11 2.01591 -0.00045 0.00000 -0.00655 -0.00662 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09695 -0.00013 0.00000 -0.00245 -0.00248 2.09447 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00045 0.00000 0.00655 0.00662 -2.00929 D16 1.85189 0.00019 0.00000 -0.00004 -0.00008 1.85181 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79415 -0.00041 0.00000 -0.01106 -0.01110 -1.80525 D19 -1.13072 0.00171 0.00000 0.01600 0.01599 -1.11473 D20 -3.07182 0.00014 0.00000 -0.00704 -0.00701 -3.07883 D21 0.60043 0.00084 0.00000 0.00521 0.00524 0.60567 D22 1.63932 0.00061 0.00000 0.00515 0.00512 1.64444 D23 -0.30177 -0.00097 0.00000 -0.01790 -0.01788 -0.31965 D24 -2.91271 -0.00027 0.00000 -0.00564 -0.00563 -2.91834 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09677 -0.00013 0.00000 -0.00231 -0.00233 2.09444 D27 -2.17057 -0.00057 0.00000 -0.00881 -0.00890 -2.17947 D28 2.17057 0.00057 0.00000 0.00881 0.00890 2.17947 D29 -2.01584 0.00045 0.00000 0.00650 0.00656 -2.00928 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09677 0.00013 0.00000 0.00231 0.00233 -2.09444 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01584 -0.00045 0.00000 -0.00650 -0.00656 2.00928 D34 -1.85229 -0.00021 0.00000 0.00046 0.00050 -1.85179 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79465 0.00040 0.00000 0.01059 0.01063 1.80529 D37 1.13072 -0.00171 0.00000 -0.01600 -0.01599 1.11473 D38 -1.63932 -0.00061 0.00000 -0.00515 -0.00512 -1.64444 D39 -0.60043 -0.00084 0.00000 -0.00521 -0.00524 -0.60567 D40 2.91271 0.00027 0.00000 0.00564 0.00563 2.91834 D41 3.07182 -0.00014 0.00000 0.00704 0.00701 3.07883 D42 0.30177 0.00097 0.00000 0.01790 0.01788 0.31965 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85229 0.00021 0.00000 -0.00046 -0.00050 1.85179 D45 -1.79465 -0.00040 0.00000 -0.01059 -0.01063 -1.80529 D46 -1.13058 0.00171 0.00000 0.01586 0.01585 -1.11473 D47 0.60026 0.00082 0.00000 0.00545 0.00547 0.60573 D48 -3.07100 0.00013 0.00000 -0.00777 -0.00774 -3.07874 D49 1.63946 0.00061 0.00000 0.00501 0.00498 1.64445 D50 -2.91289 -0.00028 0.00000 -0.00540 -0.00539 -2.91828 D51 -0.30096 -0.00097 0.00000 -0.01862 -0.01861 -0.31957 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85189 -0.00019 0.00000 0.00004 0.00008 -1.85181 D54 1.79415 0.00041 0.00000 0.01106 0.01110 1.80525 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012894 0.000450 NO RMS Force 0.003911 0.000300 NO Maximum Displacement 0.079419 0.001800 NO RMS Displacement 0.025683 0.001200 NO Predicted change in Energy=-2.520960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176600 1.219058 1.093146 2 6 0 -0.411816 -0.000007 1.423064 3 6 0 0.176665 -1.219045 1.093135 4 6 0 0.176665 -1.219045 -1.093135 5 6 0 -0.411816 -0.000007 -1.423064 6 6 0 0.176600 1.219058 -1.093146 7 1 0 -0.344663 2.145551 1.317397 8 1 0 -1.485954 -0.000035 1.610333 9 1 0 -1.485954 -0.000035 -1.610333 10 1 0 1.259838 1.299346 -1.106752 11 1 0 -0.344663 2.145551 -1.317397 12 1 0 1.259838 1.299346 1.106752 13 1 0 -0.344500 -2.145579 1.317445 14 1 0 1.259912 -1.299241 1.106687 15 1 0 1.259912 -1.299241 -1.106687 16 1 0 -0.344500 -2.145579 -1.317445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393269 0.000000 3 C 2.438103 1.393276 0.000000 4 C 3.274778 2.857205 2.186269 0.000000 5 C 2.857213 2.846128 2.857205 1.393276 0.000000 6 C 2.186292 2.857213 3.274778 2.438103 1.393269 7 H 1.086459 2.149208 3.412123 4.171685 3.481100 8 H 2.125502 1.090340 2.125508 3.399857 3.217961 9 H 3.399864 3.217961 3.399857 2.125508 1.090340 10 H 2.453446 3.298895 3.514976 2.741485 2.140747 11 H 2.634544 3.481100 4.171685 3.412123 2.149208 12 H 1.086294 2.140747 2.741485 3.514976 3.298895 13 H 3.412131 2.149225 1.086459 2.634573 3.481150 14 H 2.741455 2.140742 1.086296 2.453380 3.298837 15 H 3.514920 3.298837 2.453380 1.086296 2.140742 16 H 4.171724 3.481150 2.634573 1.086459 2.149225 6 7 8 9 10 6 C 0.000000 7 H 2.634544 0.000000 8 H 3.399864 2.447835 0.000000 9 H 2.125502 3.804956 3.220667 0.000000 10 H 1.086294 3.027703 4.075575 3.079181 0.000000 11 H 1.086459 2.634795 3.804956 2.447835 1.826160 12 H 2.453446 1.826160 3.079181 4.075575 2.213503 13 H 4.171724 4.291130 2.447869 3.805019 4.507564 14 H 3.514920 3.806002 3.079184 4.075527 3.413497 15 H 2.741455 4.507487 4.075527 3.079184 2.598586 16 H 3.412131 5.035493 3.805019 2.447869 3.806021 11 12 13 14 15 11 H 0.000000 12 H 3.027703 0.000000 13 H 5.035493 3.806021 0.000000 14 H 4.507487 2.598586 1.826156 0.000000 15 H 3.806002 3.413497 3.027680 2.213375 0.000000 16 H 4.291130 4.507564 2.634891 3.027680 1.826156 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176923 -1.219050 1.093146 2 6 0 0.411526 -0.000001 1.423064 3 6 0 -0.176923 1.219053 1.093135 4 6 0 -0.176923 1.219053 -1.093135 5 6 0 0.411526 -0.000001 -1.423064 6 6 0 -0.176923 -1.219050 -1.093146 7 1 0 0.344316 -2.145557 1.317397 8 1 0 1.485664 -0.000001 1.610333 9 1 0 1.485664 -0.000001 -1.610333 10 1 0 -1.260162 -1.299308 -1.106752 11 1 0 0.344316 -2.145557 -1.317397 12 1 0 -1.260162 -1.299308 1.106752 13 1 0 0.344267 2.145573 1.317445 14 1 0 -1.260167 1.299278 1.106687 15 1 0 -1.260167 1.299278 -1.106687 16 1 0 0.344267 2.145573 -1.317445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493331 3.6095502 2.2990855 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7134652528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "boat_opt_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543053819 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0101 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 -0.000249606 0.000041107 0.000275395 2 6 0.000449412 -0.000003320 0.000853619 3 6 -0.000246106 -0.000037979 0.000275132 4 6 -0.000246106 -0.000037979 -0.000275132 5 6 0.000449412 -0.000003320 -0.000853619 6 6 -0.000249606 0.000041107 -0.000275395 7 1 -0.000103332 0.000375848 0.000284747 8 1 -0.000526077 -0.000000237 -0.000044017 9 1 -0.000526077 -0.000000237 0.000044017 10 1 0.000391025 0.000053790 -0.000181367 11 1 -0.000103332 0.000375848 -0.000284747 12 1 0.000391025 0.000053790 0.000181367 13 1 -0.000105189 -0.000374931 0.000282582 14 1 0.000389873 -0.000054278 0.000184933 15 1 0.000389873 -0.000054278 -0.000184933 16 1 -0.000105189 -0.000374931 -0.000282582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853619 RMS 0.000311531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874565 RMS 0.000222093 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03076 0.00197 0.00563 0.00815 0.01046 Eigenvalues --- 0.01100 0.01241 0.01539 0.02302 0.02573 Eigenvalues --- 0.02676 0.02736 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05328 0.05415 Eigenvalues --- 0.05973 0.06091 0.06818 0.06965 0.09799 Eigenvalues --- 0.12174 0.12378 0.17165 0.32741 0.33750 Eigenvalues --- 0.37597 0.37850 0.38532 0.38735 0.38799 Eigenvalues --- 0.38811 0.38820 0.38881 0.40206 0.42249 Eigenvalues --- 0.46035 0.54617 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D53 1 0.51181 -0.51138 -0.15639 0.15639 -0.15637 D16 D40 D24 D6 D50 1 0.15637 0.11662 -0.11662 -0.11655 0.11655 RFO step: Lambda0=8.312187744D-12 Lambda=-6.56964750D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506280 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00052 0.00000 0.00018 0.00018 2.63308 R2 4.13149 0.00087 0.00000 0.03072 0.03072 4.16221 R3 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R4 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R5 2.63291 0.00052 0.00000 0.00016 0.00016 2.63307 R6 2.06044 0.00051 0.00000 0.00153 0.00153 2.06197 R7 4.13145 0.00087 0.00000 0.03074 0.03074 4.16219 R8 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 R9 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R10 2.63291 0.00052 0.00000 0.00016 0.00016 2.63307 R11 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R12 2.05311 0.00043 0.00000 0.00107 0.00107 2.05419 R13 2.63290 0.00052 0.00000 0.00018 0.00018 2.63308 R14 2.06044 0.00051 0.00000 0.00153 0.00153 2.06197 R15 2.05280 0.00039 0.00000 0.00112 0.00112 2.05392 R16 2.05311 0.00043 0.00000 0.00108 0.00108 2.05419 R17 4.18292 0.00027 0.00000 0.01942 0.01942 4.20233 R18 4.18267 0.00027 0.00000 0.01961 0.01961 4.20228 A1 1.80986 0.00010 0.00000 -0.00280 -0.00280 1.80706 A2 2.08822 -0.00002 0.00000 0.00115 0.00115 2.08936 A3 2.07469 0.00000 0.00000 0.00089 0.00088 2.07558 A4 1.77870 0.00014 0.00000 0.00071 0.00071 1.77941 A5 1.58332 -0.00015 0.00000 -0.00276 -0.00276 1.58056 A6 1.99634 -0.00002 0.00000 0.00047 0.00047 1.99681 A7 2.13069 0.00001 0.00000 0.00288 0.00288 2.13357 A8 2.04513 -0.00003 0.00000 -0.00063 -0.00064 2.04449 A9 2.04513 -0.00003 0.00000 -0.00063 -0.00064 2.04449 A10 1.80987 0.00010 0.00000 -0.00280 -0.00280 1.80707 A11 2.08823 -0.00003 0.00000 0.00113 0.00113 2.08936 A12 2.07467 0.00000 0.00000 0.00091 0.00090 2.07558 A13 1.77875 0.00014 0.00000 0.00066 0.00066 1.77942 A14 1.58327 -0.00015 0.00000 -0.00272 -0.00272 1.58056 A15 1.99633 -0.00002 0.00000 0.00047 0.00047 1.99681 A16 1.80987 0.00010 0.00000 -0.00280 -0.00280 1.80707 A17 1.58327 -0.00015 0.00000 -0.00272 -0.00272 1.58056 A18 1.77875 0.00014 0.00000 0.00066 0.00066 1.77942 A19 2.07467 0.00000 0.00000 0.00091 0.00090 2.07558 A20 2.08823 -0.00003 0.00000 0.00113 0.00113 2.08936 A21 1.99633 -0.00002 0.00000 0.00047 0.00047 1.99681 A22 2.13069 0.00001 0.00000 0.00288 0.00288 2.13357 A23 2.04513 -0.00003 0.00000 -0.00063 -0.00064 2.04449 A24 2.04513 -0.00003 0.00000 -0.00063 -0.00064 2.04449 A25 1.80986 0.00010 0.00000 -0.00280 -0.00280 1.80706 A26 1.58332 -0.00015 0.00000 -0.00276 -0.00276 1.58056 A27 1.77870 0.00014 0.00000 0.00071 0.00071 1.77941 A28 2.07469 0.00000 0.00000 0.00089 0.00088 2.07558 A29 2.08822 -0.00002 0.00000 0.00115 0.00115 2.08936 A30 1.99634 -0.00002 0.00000 0.00047 0.00047 1.99681 A31 1.55827 0.00015 0.00000 0.00276 0.00276 1.56103 A32 1.55827 0.00015 0.00000 0.00276 0.00276 1.56103 A33 1.55832 0.00015 0.00000 0.00272 0.00272 1.56104 A34 1.55832 0.00015 0.00000 0.00272 0.00272 1.56104 D1 1.11473 -0.00021 0.00000 0.00431 0.00431 1.11904 D2 -1.64445 -0.00008 0.00000 -0.00029 -0.00029 -1.64474 D3 3.07874 0.00002 0.00000 0.00377 0.00377 3.08251 D4 0.31957 0.00015 0.00000 -0.00083 -0.00083 0.31873 D5 -0.60573 -0.00009 0.00000 0.00896 0.00896 -0.59677 D6 2.91828 0.00004 0.00000 0.00436 0.00436 2.92264 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09447 0.00003 0.00000 0.00030 0.00030 -2.09418 D9 2.17942 0.00007 0.00000 0.00040 0.00040 2.17982 D10 -2.17942 -0.00007 0.00000 -0.00040 -0.00040 -2.17982 D11 2.00929 -0.00005 0.00000 -0.00010 -0.00010 2.00919 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09447 -0.00003 0.00000 -0.00030 -0.00030 2.09418 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00005 0.00000 0.00010 0.00010 -2.00919 D16 1.85181 0.00002 0.00000 -0.00468 -0.00467 1.84714 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80525 -0.00008 0.00000 0.00045 0.00045 -1.80480 D19 -1.11473 0.00021 0.00000 -0.00431 -0.00431 -1.11904 D20 -3.07883 -0.00002 0.00000 -0.00370 -0.00370 -3.08252 D21 0.60567 0.00009 0.00000 -0.00890 -0.00890 0.59676 D22 1.64444 0.00008 0.00000 0.00029 0.00029 1.64473 D23 -0.31965 -0.00015 0.00000 0.00090 0.00090 -0.31875 D24 -2.91834 -0.00004 0.00000 -0.00431 -0.00431 -2.92265 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09444 -0.00003 0.00000 -0.00027 -0.00027 2.09417 D27 -2.17947 -0.00007 0.00000 -0.00036 -0.00036 -2.17982 D28 2.17947 0.00007 0.00000 0.00036 0.00036 2.17982 D29 -2.00928 0.00005 0.00000 0.00009 0.00009 -2.00919 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09444 0.00003 0.00000 0.00027 0.00027 -2.09417 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00928 -0.00005 0.00000 -0.00009 -0.00009 2.00919 D34 -1.85179 -0.00003 0.00000 0.00465 0.00465 -1.84714 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80529 0.00008 0.00000 -0.00048 -0.00048 1.80481 D37 1.11473 -0.00021 0.00000 0.00431 0.00431 1.11904 D38 -1.64444 -0.00008 0.00000 -0.00029 -0.00029 -1.64473 D39 -0.60567 -0.00009 0.00000 0.00890 0.00890 -0.59676 D40 2.91834 0.00004 0.00000 0.00431 0.00431 2.92265 D41 3.07883 0.00002 0.00000 0.00370 0.00370 3.08252 D42 0.31965 0.00015 0.00000 -0.00090 -0.00090 0.31875 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85179 0.00003 0.00000 -0.00465 -0.00465 1.84714 D45 -1.80529 -0.00008 0.00000 0.00048 0.00048 -1.80481 D46 -1.11473 0.00021 0.00000 -0.00431 -0.00431 -1.11904 D47 0.60573 0.00009 0.00000 -0.00896 -0.00896 0.59677 D48 -3.07874 -0.00002 0.00000 -0.00377 -0.00377 -3.08251 D49 1.64445 0.00008 0.00000 0.00029 0.00029 1.64474 D50 -2.91828 -0.00004 0.00000 -0.00436 -0.00436 -2.92264 D51 -0.31957 -0.00015 0.00000 0.00083 0.00083 -0.31873 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.85181 -0.00002 0.00000 0.00468 0.00467 -1.84714 D54 1.80525 0.00008 0.00000 -0.00045 -0.00045 1.80480 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.017014 0.001800 NO RMS Displacement 0.005064 0.001200 NO Predicted change in Energy=-3.296037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176615 1.220113 1.101275 2 6 0 -0.411934 -0.000009 1.427425 3 6 0 0.176695 -1.220091 1.101267 4 6 0 0.176695 -1.220091 -1.101267 5 6 0 -0.411934 -0.000009 -1.427425 6 6 0 0.176615 1.220113 -1.101275 7 1 0 -0.344707 2.147028 1.326401 8 1 0 -1.487071 -0.000046 1.613674 9 1 0 -1.487071 -0.000046 -1.613674 10 1 0 1.260480 1.300396 -1.111890 11 1 0 -0.344707 2.147028 -1.326401 12 1 0 1.260480 1.300396 1.111890 13 1 0 -0.344560 -2.147042 1.326402 14 1 0 1.260565 -1.300300 1.111876 15 1 0 1.260565 -1.300300 -1.111876 16 1 0 -0.344560 -2.147042 -1.326402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393363 0.000000 3 C 2.440203 1.393363 0.000000 4 C 3.287215 2.868687 2.202535 0.000000 5 C 2.868694 2.854849 2.868687 1.393363 0.000000 6 C 2.202549 2.868694 3.287215 2.440203 1.393363 7 H 1.087028 2.150464 3.414679 4.183649 3.492541 8 H 2.125838 1.091150 2.125838 3.409917 3.225554 9 H 3.409924 3.225554 3.409917 2.125838 1.091150 10 H 2.465625 3.306983 3.524983 2.743639 2.141865 11 H 2.650388 3.492541 4.183649 3.414679 2.150464 12 H 1.086886 2.141865 2.743639 3.524983 3.306983 13 H 3.414679 2.150463 1.087028 2.650382 3.492542 14 H 2.743636 2.141863 1.086886 2.465606 3.306970 15 H 3.524977 3.306970 2.465606 1.086886 2.141863 16 H 4.183655 3.492542 2.650382 1.087028 2.150463 6 7 8 9 10 6 C 0.000000 7 H 2.650388 0.000000 8 H 3.409924 2.448968 0.000000 9 H 2.125838 3.815620 3.227347 0.000000 10 H 1.086886 3.039518 4.082754 3.080904 0.000000 11 H 1.087028 2.652801 3.815620 2.448968 1.827410 12 H 2.465625 1.827410 3.080904 4.082754 2.223780 13 H 4.183655 4.294069 2.448969 3.815622 4.517327 14 H 3.524977 3.808804 3.080903 4.082742 3.421805 15 H 2.743636 4.517318 4.082742 3.080903 2.600696 16 H 3.414679 5.047415 3.815622 2.448969 3.808805 11 12 13 14 15 11 H 0.000000 12 H 3.039518 0.000000 13 H 5.047415 3.808805 0.000000 14 H 4.517318 2.600696 1.827408 0.000000 15 H 3.808804 3.421805 3.039506 2.223752 0.000000 16 H 4.294069 4.517327 2.652805 3.039506 1.827408 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370742 -1.175804 1.101275 2 6 0 0.370742 0.178850 1.427425 3 6 0 -0.689511 1.022026 1.101267 4 6 0 -0.689511 1.022026 -1.101267 5 6 0 0.370742 0.178850 -1.427425 6 6 0 0.370742 -1.175804 -1.101275 7 1 0 1.243003 -1.784170 1.326401 8 1 0 1.339091 0.645992 1.613674 9 1 0 1.339091 0.645992 -1.613674 10 1 0 -0.570603 -1.719014 -1.111890 11 1 0 1.243003 -1.784170 -1.326401 12 1 0 -0.570603 -1.719014 1.111890 13 1 0 -0.622749 2.083387 1.326402 14 1 0 -1.700589 0.623367 1.111876 15 1 0 -1.700589 0.623367 -1.111876 16 1 0 -0.622749 2.083387 -1.326402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424689 3.5754732 2.2837330 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2402585261 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "boat_opt_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974853 0.000000 0.000000 -0.222849 Ang= -25.75 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.543078521 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0102 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 0.000022330 0.000009837 -0.000061207 2 6 -0.000054702 -0.000030780 0.000263537 3 6 0.000007733 -0.000008315 0.000080880 4 6 0.000007733 -0.000008315 -0.000080880 5 6 -0.000054702 -0.000030780 -0.000263537 6 6 0.000022330 0.000009837 0.000061207 7 1 0.000022711 -0.000017684 0.000029737 8 1 0.000011856 0.000017627 -0.000052738 9 1 0.000011856 0.000017627 0.000052738 10 1 -0.000011313 0.000001283 -0.000042813 11 1 0.000022711 -0.000017684 -0.000029737 12 1 -0.000011313 0.000001283 0.000042813 13 1 0.000014792 0.000021202 0.000023455 14 1 -0.000013407 0.000006831 -0.000007105 15 1 -0.000013407 0.000006831 0.000007105 16 1 0.000014792 0.000021202 -0.000023455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263537 RMS 0.000062185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165507 RMS 0.000031036 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03089 0.00197 0.00563 0.00854 0.01032 Eigenvalues --- 0.01103 0.01241 0.01535 0.02302 0.02573 Eigenvalues --- 0.02676 0.02724 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05328 0.05370 Eigenvalues --- 0.05973 0.06069 0.06739 0.06818 0.09798 Eigenvalues --- 0.12173 0.12378 0.17026 0.32740 0.33749 Eigenvalues --- 0.37597 0.37856 0.38530 0.38735 0.38799 Eigenvalues --- 0.38815 0.38820 0.38888 0.40206 0.42248 Eigenvalues --- 0.46034 0.54616 Eigenvectors required to have negative eigenvalues: R7 R2 D44 D34 D16 1 0.52445 -0.49803 -0.15842 0.15842 0.15477 D53 D24 D40 D21 D39 1 -0.15477 -0.11921 0.11921 -0.11897 0.11897 RFO step: Lambda0=1.581011066D-07 Lambda=-1.34652581D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067194 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 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 2.63308 0.00003 0.00000 -0.00014 -0.00014 2.63293 R2 4.16221 0.00010 0.00000 0.00469 0.00469 4.16690 R3 2.05419 -0.00002 0.00000 -0.00004 -0.00004 2.05415 R4 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R5 2.63307 0.00001 0.00000 0.00026 0.00026 2.63333 R6 2.06197 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R7 4.16219 0.00017 0.00000 0.00199 0.00199 4.16418 R8 2.05419 -0.00002 0.00000 -0.00005 -0.00005 2.05414 R9 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R10 2.63307 0.00001 0.00000 0.00026 0.00026 2.63333 R11 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R12 2.05419 -0.00002 0.00000 -0.00005 -0.00005 2.05414 R13 2.63308 0.00003 0.00000 -0.00014 -0.00014 2.63293 R14 2.06197 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R15 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R16 2.05419 -0.00002 0.00000 -0.00004 -0.00004 2.05415 R17 4.20233 0.00003 0.00000 0.00333 0.00333 4.20566 R18 4.20228 0.00003 0.00000 0.00104 0.00104 4.20332 A1 1.80706 0.00005 0.00000 -0.00023 -0.00023 1.80684 A2 2.08936 -0.00002 0.00000 0.00014 0.00014 2.08951 A3 2.07558 -0.00001 0.00000 0.00010 0.00010 2.07567 A4 1.77941 0.00001 0.00000 0.00002 0.00002 1.77943 A5 1.58056 -0.00002 0.00000 -0.00033 -0.00033 1.58023 A6 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A7 2.13357 -0.00010 0.00000 -0.00038 -0.00038 2.13319 A8 2.04449 0.00003 0.00000 -0.00002 -0.00002 2.04447 A9 2.04449 0.00005 0.00000 0.00019 0.00019 2.04468 A10 1.80707 0.00004 0.00000 0.00026 0.00026 1.80733 A11 2.08936 -0.00001 0.00000 0.00007 0.00007 2.08943 A12 2.07558 0.00000 0.00000 -0.00026 -0.00026 2.07532 A13 1.77942 0.00001 0.00000 0.00026 0.00026 1.77968 A14 1.58056 -0.00003 0.00000 -0.00023 -0.00023 1.58033 A15 1.99681 0.00001 0.00000 0.00001 0.00001 1.99682 A16 1.80707 0.00004 0.00000 0.00026 0.00026 1.80733 A17 1.58056 -0.00003 0.00000 -0.00023 -0.00023 1.58033 A18 1.77942 0.00001 0.00000 0.00026 0.00026 1.77968 A19 2.07558 0.00000 0.00000 -0.00026 -0.00026 2.07532 A20 2.08936 -0.00001 0.00000 0.00007 0.00007 2.08943 A21 1.99681 0.00001 0.00000 0.00001 0.00001 1.99682 A22 2.13357 -0.00010 0.00000 -0.00038 -0.00038 2.13319 A23 2.04449 0.00005 0.00000 0.00019 0.00019 2.04468 A24 2.04449 0.00003 0.00000 -0.00002 -0.00002 2.04447 A25 1.80706 0.00005 0.00000 -0.00023 -0.00023 1.80684 A26 1.58056 -0.00002 0.00000 -0.00033 -0.00033 1.58023 A27 1.77941 0.00001 0.00000 0.00002 0.00002 1.77943 A28 2.07558 -0.00001 0.00000 0.00010 0.00010 2.07567 A29 2.08936 -0.00002 0.00000 0.00014 0.00014 2.08951 A30 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A31 1.56103 0.00002 0.00000 0.00033 0.00033 1.56136 A32 1.56103 0.00002 0.00000 0.00033 0.00033 1.56136 A33 1.56104 0.00003 0.00000 0.00023 0.00023 1.56127 A34 1.56104 0.00003 0.00000 0.00023 0.00023 1.56127 D1 1.11904 -0.00003 0.00000 0.00005 0.00005 1.11909 D2 -1.64474 0.00000 0.00000 0.00063 0.00063 -1.64411 D3 3.08251 0.00001 0.00000 -0.00002 -0.00002 3.08249 D4 0.31873 0.00004 0.00000 0.00056 0.00056 0.31929 D5 -0.59677 -0.00003 0.00000 0.00055 0.00055 -0.59622 D6 2.92264 0.00000 0.00000 0.00112 0.00112 2.92376 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09418 0.00000 0.00000 0.00003 0.00003 -2.09415 D9 2.17982 0.00001 0.00000 0.00007 0.00007 2.17989 D10 -2.17982 -0.00001 0.00000 -0.00007 -0.00007 -2.17989 D11 2.00919 0.00000 0.00000 -0.00005 -0.00005 2.00915 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09418 0.00000 0.00000 -0.00003 -0.00003 2.09415 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00919 0.00000 0.00000 0.00005 0.00005 -2.00915 D16 1.84714 0.00004 0.00000 -0.00044 -0.00044 1.84670 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80480 0.00000 0.00000 0.00013 0.00013 -1.80467 D19 -1.11904 0.00004 0.00000 -0.00030 -0.00030 -1.11934 D20 -3.08252 0.00000 0.00000 -0.00085 -0.00085 -3.08337 D21 0.59676 0.00001 0.00000 -0.00050 -0.00050 0.59626 D22 1.64473 0.00000 0.00000 -0.00091 -0.00091 1.64382 D23 -0.31875 -0.00004 0.00000 -0.00146 -0.00146 -0.32021 D24 -2.92265 -0.00002 0.00000 -0.00111 -0.00111 -2.92376 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09417 -0.00001 0.00000 -0.00029 -0.00029 2.09388 D27 -2.17982 -0.00001 0.00000 -0.00030 -0.00030 -2.18013 D28 2.17982 0.00001 0.00000 0.00030 0.00030 2.18013 D29 -2.00919 0.00000 0.00000 0.00001 0.00001 -2.00918 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09417 0.00001 0.00000 0.00029 0.00029 -2.09388 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00919 0.00000 0.00000 -0.00001 -0.00001 2.00918 D34 -1.84714 -0.00002 0.00000 -0.00013 -0.00013 -1.84727 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80481 0.00000 0.00000 0.00018 0.00018 1.80499 D37 1.11904 -0.00004 0.00000 0.00030 0.00030 1.11934 D38 -1.64473 0.00000 0.00000 0.00091 0.00091 -1.64382 D39 -0.59676 -0.00001 0.00000 0.00050 0.00050 -0.59626 D40 2.92265 0.00002 0.00000 0.00111 0.00111 2.92376 D41 3.08252 0.00000 0.00000 0.00085 0.00085 3.08337 D42 0.31875 0.00004 0.00000 0.00146 0.00146 0.32021 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84714 0.00002 0.00000 0.00013 0.00013 1.84727 D45 -1.80481 0.00000 0.00000 -0.00018 -0.00018 -1.80499 D46 -1.11904 0.00003 0.00000 -0.00005 -0.00005 -1.11909 D47 0.59677 0.00003 0.00000 -0.00055 -0.00055 0.59622 D48 -3.08251 -0.00001 0.00000 0.00002 0.00002 -3.08249 D49 1.64474 0.00000 0.00000 -0.00063 -0.00063 1.64411 D50 -2.92264 0.00000 0.00000 -0.00112 -0.00112 -2.92376 D51 -0.31873 -0.00004 0.00000 -0.00056 -0.00056 -0.31929 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84714 -0.00004 0.00000 0.00044 0.00044 -1.84670 D54 1.80480 0.00000 0.00000 -0.00013 -0.00013 1.80467 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002372 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-5.942121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176627 1.219962 1.102515 2 6 0 -0.412221 -0.000016 1.428341 3 6 0 0.176630 -1.220040 1.101794 4 6 0 0.176630 -1.220040 -1.101794 5 6 0 -0.412221 -0.000016 -1.428341 6 6 0 0.176627 1.219962 -1.102515 7 1 0 -0.344390 2.147021 1.327656 8 1 0 -1.487451 0.000088 1.613886 9 1 0 -1.487451 0.000088 -1.613886 10 1 0 1.260504 1.299950 -1.112770 11 1 0 -0.344390 2.147021 -1.327656 12 1 0 1.260504 1.299950 1.112770 13 1 0 -0.344147 -2.147165 1.327201 14 1 0 1.260531 -1.299750 1.112151 15 1 0 1.260531 -1.299750 -1.112151 16 1 0 -0.344147 -2.147165 -1.327201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393288 0.000000 3 C 2.440002 1.393498 0.000000 4 C 3.288250 2.869980 2.203588 0.000000 5 C 2.870596 2.856681 2.869980 1.393498 0.000000 6 C 2.205031 2.870596 3.288250 2.440002 1.393288 7 H 1.087008 2.150467 3.414612 4.184590 3.494265 8 H 2.125735 1.091122 2.126057 3.410689 3.226649 9 H 3.411171 3.226649 3.410689 2.126057 1.091122 10 H 2.467525 3.308348 3.525540 2.743220 2.141847 11 H 2.652664 3.494265 4.184590 3.414612 2.150467 12 H 1.086874 2.141847 2.743220 3.525540 3.308348 13 H 3.414561 2.150607 1.087004 2.651563 3.493979 14 H 2.742971 2.141818 1.086877 2.466323 3.307795 15 H 3.525415 3.307795 2.466323 1.086877 2.141818 16 H 4.184766 3.493979 2.651563 1.087004 2.150607 6 7 8 9 10 6 C 0.000000 7 H 2.652664 0.000000 8 H 3.411171 2.449049 0.000000 9 H 2.125735 3.816881 3.227772 0.000000 10 H 1.086874 3.041199 4.083572 3.080912 0.000000 11 H 1.087008 2.655311 3.816881 2.449049 1.827400 12 H 2.467525 1.827400 3.080912 4.083572 2.225540 13 H 4.184766 4.294186 2.449495 3.816783 4.517850 14 H 3.525415 3.808208 3.081026 4.083169 3.421801 15 H 2.742971 4.517595 4.083169 3.081026 2.599701 16 H 3.414561 5.048593 3.816783 2.449495 3.808344 11 12 13 14 15 11 H 0.000000 12 H 3.041199 0.000000 13 H 5.048593 3.808344 0.000000 14 H 4.517595 2.599701 1.827388 0.000000 15 H 3.808208 3.421801 3.040319 2.224303 0.000000 16 H 4.294186 4.517850 2.654401 3.040319 1.827388 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177008 -1.219980 1.102515 2 6 0 0.411841 -0.000003 1.428341 3 6 0 -0.177008 1.220022 1.101794 4 6 0 -0.177008 1.220022 -1.101794 5 6 0 0.411841 -0.000003 -1.428341 6 6 0 -0.177008 -1.219980 -1.102515 7 1 0 0.344007 -2.147040 1.327656 8 1 0 1.487072 -0.000108 1.613886 9 1 0 1.487072 -0.000108 -1.613886 10 1 0 -1.260886 -1.299967 -1.112770 11 1 0 0.344007 -2.147040 -1.327656 12 1 0 -1.260886 -1.299967 1.112770 13 1 0 0.343770 2.147146 1.327201 14 1 0 -1.260909 1.299734 1.112151 15 1 0 -1.260909 1.299734 -1.112151 16 1 0 0.343770 2.147146 -1.327201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428467 3.5709222 2.2821054 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1921566499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "boat_opt_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974854 0.000000 0.000000 0.222843 Ang= 25.75 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.543092596 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0102 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 -0.000026837 -0.000025641 0.000169963 2 6 0.000060516 0.000038197 -0.000138348 3 6 -0.000014611 0.000020669 0.000018164 4 6 -0.000014611 0.000020669 -0.000018164 5 6 0.000060516 0.000038197 0.000138348 6 6 -0.000026837 -0.000025641 -0.000169963 7 1 -0.000001272 -0.000009380 0.000001602 8 1 0.000008044 -0.000016375 0.000047595 9 1 0.000008044 -0.000016375 -0.000047595 10 1 -0.000010381 -0.000004192 0.000013283 11 1 -0.000001272 -0.000009380 -0.000001602 12 1 -0.000010381 -0.000004192 -0.000013283 13 1 -0.000002231 0.000006548 0.000004212 14 1 -0.000013229 -0.000009828 0.000037927 15 1 -0.000013229 -0.000009828 -0.000037927 16 1 -0.000002231 0.000006548 -0.000004212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169963 RMS 0.000050110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081131 RMS 0.000018100 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03870 -0.00102 0.00197 0.00563 0.01060 Eigenvalues --- 0.01169 0.01241 0.02151 0.02302 0.02573 Eigenvalues --- 0.02644 0.02727 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05278 0.05334 Eigenvalues --- 0.05894 0.05978 0.06690 0.06818 0.09798 Eigenvalues --- 0.12192 0.12378 0.17461 0.32740 0.33749 Eigenvalues --- 0.37597 0.37842 0.38530 0.38735 0.38792 Eigenvalues --- 0.38799 0.38820 0.38872 0.40206 0.42248 Eigenvalues --- 0.46034 0.54528 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D53 D16 1 -0.62054 0.37760 -0.17604 -0.17358 0.17358 D47 D5 D44 D34 D6 1 0.14609 -0.14609 -0.12957 0.12957 -0.12391 RFO step: Lambda0=2.373599558D-07 Lambda=-1.02112494D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.02347477 RMS(Int)= 0.00116019 Iteration 2 RMS(Cart)= 0.00141227 RMS(Int)= 0.00030714 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00030714 ClnCor: largest displacement from symmetrization is 2.08D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00006 0.00000 -0.00187 -0.00185 2.63108 R2 4.16690 0.00008 0.00000 0.12617 0.12635 4.29326 R3 2.05415 -0.00001 0.00000 -0.00148 -0.00148 2.05267 R4 2.05389 -0.00001 0.00000 -0.00095 -0.00095 2.05294 R5 2.63333 -0.00004 0.00000 -0.01654 -0.01655 2.61677 R6 2.06192 0.00000 0.00000 0.00033 0.00033 2.06225 R7 4.16418 0.00001 0.00000 0.21134 0.21101 4.37519 R8 2.05414 0.00000 0.00000 -0.00146 -0.00146 2.05268 R9 2.05390 -0.00001 0.00000 -0.00148 -0.00148 2.05242 R10 2.63333 -0.00004 0.00000 -0.01654 -0.01655 2.61677 R11 2.05390 -0.00001 0.00000 -0.00148 -0.00148 2.05242 R12 2.05414 0.00000 0.00000 -0.00146 -0.00146 2.05268 R13 2.63293 -0.00006 0.00000 -0.00187 -0.00185 2.63108 R14 2.06192 0.00000 0.00000 0.00033 0.00033 2.06225 R15 2.05389 -0.00001 0.00000 -0.00095 -0.00095 2.05294 R16 2.05415 -0.00001 0.00000 -0.00148 -0.00148 2.05267 R17 4.20566 0.00002 0.00000 0.09533 0.09522 4.30088 R18 4.20332 0.00002 0.00000 0.10476 0.10501 4.30833 A1 1.80684 -0.00002 0.00000 -0.01903 -0.01870 1.78813 A2 2.08951 0.00000 0.00000 0.00363 0.00334 2.09285 A3 2.07567 0.00001 0.00000 0.00483 0.00455 2.08022 A4 1.77943 0.00001 0.00000 -0.00427 -0.00430 1.77512 A5 1.58023 -0.00001 0.00000 -0.00750 -0.00758 1.57265 A6 1.99684 0.00000 0.00000 0.00793 0.00784 2.00468 A7 2.13319 0.00005 0.00000 0.02253 0.02206 2.15525 A8 2.04447 -0.00001 0.00000 0.00133 0.00069 2.04516 A9 2.04468 -0.00003 0.00000 -0.00316 -0.00392 2.04077 A10 1.80733 -0.00001 0.00000 -0.03432 -0.03400 1.77333 A11 2.08943 -0.00001 0.00000 0.00944 0.00855 2.09798 A12 2.07532 0.00001 0.00000 0.01554 0.01441 2.08973 A13 1.77968 0.00001 0.00000 -0.00772 -0.00771 1.77197 A14 1.58033 0.00000 0.00000 -0.02594 -0.02582 1.55451 A15 1.99682 0.00000 0.00000 0.01064 0.00997 2.00679 A16 1.80733 -0.00001 0.00000 -0.03432 -0.03400 1.77333 A17 1.58033 0.00000 0.00000 -0.02594 -0.02582 1.55451 A18 1.77968 0.00001 0.00000 -0.00772 -0.00771 1.77197 A19 2.07532 0.00001 0.00000 0.01554 0.01441 2.08973 A20 2.08943 -0.00001 0.00000 0.00944 0.00855 2.09798 A21 1.99682 0.00000 0.00000 0.01064 0.00997 2.00679 A22 2.13319 0.00005 0.00000 0.02253 0.02206 2.15525 A23 2.04468 -0.00003 0.00000 -0.00316 -0.00392 2.04077 A24 2.04447 -0.00001 0.00000 0.00133 0.00069 2.04516 A25 1.80684 -0.00002 0.00000 -0.01903 -0.01870 1.78813 A26 1.58023 -0.00001 0.00000 -0.00750 -0.00758 1.57265 A27 1.77943 0.00001 0.00000 -0.00427 -0.00430 1.77512 A28 2.07567 0.00001 0.00000 0.00483 0.00455 2.08022 A29 2.08951 0.00000 0.00000 0.00363 0.00334 2.09285 A30 1.99684 0.00000 0.00000 0.00793 0.00784 2.00468 A31 1.56136 0.00001 0.00000 0.00750 0.00758 1.56894 A32 1.56136 0.00001 0.00000 0.00750 0.00758 1.56894 A33 1.56127 0.00000 0.00000 0.02594 0.02582 1.58708 A34 1.56127 0.00000 0.00000 0.02594 0.02582 1.58708 D1 1.11909 -0.00001 0.00000 0.04772 0.04772 1.16681 D2 -1.64411 -0.00002 0.00000 -0.01316 -0.01336 -1.65747 D3 3.08249 0.00000 0.00000 0.03051 0.03065 3.11314 D4 0.31929 -0.00002 0.00000 -0.03036 -0.03043 0.28886 D5 -0.59622 0.00002 0.00000 0.06636 0.06637 -0.52985 D6 2.92376 0.00000 0.00000 0.00548 0.00529 2.92906 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09415 0.00000 0.00000 -0.00005 -0.00006 -2.09421 D9 2.17989 0.00000 0.00000 -0.00595 -0.00589 2.17400 D10 -2.17989 0.00000 0.00000 0.00595 0.00589 -2.17400 D11 2.00915 0.00000 0.00000 0.00590 0.00583 2.01498 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09415 0.00000 0.00000 0.00005 0.00006 2.09421 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00915 0.00000 0.00000 -0.00590 -0.00583 -2.01498 D16 1.84670 -0.00003 0.00000 -0.02550 -0.02526 1.82144 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80467 -0.00001 0.00000 0.00730 0.00745 -1.79722 D19 -1.11934 0.00000 0.00000 -0.04012 -0.04017 -1.15951 D20 -3.08337 0.00000 0.00000 -0.01050 -0.01047 -3.09384 D21 0.59626 0.00000 0.00000 -0.08624 -0.08668 0.50959 D22 1.64382 0.00002 0.00000 0.02167 0.02169 1.66551 D23 -0.32021 0.00002 0.00000 0.05130 0.05139 -0.26883 D24 -2.92376 0.00002 0.00000 -0.02445 -0.02482 -2.94859 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09388 0.00001 0.00000 0.00364 0.00402 2.09790 D27 -2.18013 0.00000 0.00000 0.00754 0.00763 -2.17250 D28 2.18013 0.00000 0.00000 -0.00754 -0.00763 2.17250 D29 -2.00918 0.00000 0.00000 -0.00390 -0.00361 -2.01279 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09388 -0.00001 0.00000 -0.00364 -0.00402 -2.09790 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00918 0.00000 0.00000 0.00390 0.00361 2.01279 D34 -1.84727 0.00000 0.00000 0.05199 0.05222 -1.79505 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80499 0.00001 0.00000 -0.01943 -0.01966 1.78532 D37 1.11934 0.00000 0.00000 0.04012 0.04017 1.15951 D38 -1.64382 -0.00002 0.00000 -0.02167 -0.02169 -1.66551 D39 -0.59626 0.00000 0.00000 0.08625 0.08668 -0.50959 D40 2.92376 -0.00002 0.00000 0.02445 0.02482 2.94859 D41 3.08337 0.00000 0.00000 0.01050 0.01047 3.09384 D42 0.32021 -0.00002 0.00000 -0.05130 -0.05139 0.26883 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84727 0.00000 0.00000 -0.05199 -0.05222 1.79505 D45 -1.80499 -0.00001 0.00000 0.01944 0.01966 -1.78532 D46 -1.11909 0.00001 0.00000 -0.04772 -0.04772 -1.16681 D47 0.59622 -0.00002 0.00000 -0.06636 -0.06637 0.52985 D48 -3.08249 0.00000 0.00000 -0.03051 -0.03065 -3.11314 D49 1.64411 0.00002 0.00000 0.01316 0.01336 1.65747 D50 -2.92376 0.00000 0.00000 -0.00548 -0.00529 -2.92906 D51 -0.31929 0.00002 0.00000 0.03036 0.03043 -0.28886 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84670 0.00003 0.00000 0.02550 0.02526 -1.82144 D54 1.80467 0.00001 0.00000 -0.00730 -0.00745 1.79722 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.105504 0.001800 NO RMS Displacement 0.024479 0.001200 NO Predicted change in Energy=-9.759790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178798 1.224129 1.135947 2 6 0 -0.411476 -0.000601 1.436172 3 6 0 0.178728 -1.221899 1.157625 4 6 0 0.178728 -1.221899 -1.157625 5 6 0 -0.411476 -0.000601 -1.436172 6 6 0 0.178798 1.224129 -1.135947 7 1 0 -0.348296 2.147970 1.356351 8 1 0 -1.486184 -0.002851 1.625715 9 1 0 -1.486184 -0.002851 -1.625715 10 1 0 1.262167 1.304770 -1.137965 11 1 0 -0.348296 2.147970 -1.356351 12 1 0 1.262167 1.304770 1.137965 13 1 0 -0.349123 -2.146106 1.374676 14 1 0 1.261467 -1.305363 1.139935 15 1 0 1.261467 -1.305363 -1.139935 16 1 0 -0.349123 -2.146106 -1.374676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392307 0.000000 3 C 2.446124 1.384738 0.000000 4 C 3.353136 2.927061 2.315249 0.000000 5 C 2.909326 2.872343 2.927061 1.384738 0.000000 6 C 2.271894 2.909326 3.353136 2.446124 1.392307 7 H 1.086226 2.150981 3.416615 4.237197 3.523993 8 H 2.125445 1.091297 2.115920 3.464822 3.245020 9 H 3.450278 3.245020 3.464822 2.115920 1.091297 10 H 2.520093 3.336353 3.581568 2.749233 2.143362 11 H 2.709771 3.523993 4.237197 3.416615 2.150981 12 H 1.086368 2.143362 2.749233 3.581568 3.336353 13 H 3.419675 2.147292 1.086231 2.746877 3.536657 14 H 2.751457 2.142171 1.086095 2.541274 3.337285 15 H 3.570734 3.337285 2.541274 1.086095 2.142171 16 H 4.235612 3.536657 2.746877 1.086231 2.147292 6 7 8 9 10 6 C 0.000000 7 H 2.709771 0.000000 8 H 3.450278 2.448137 0.000000 9 H 2.125445 3.848835 3.251430 0.000000 10 H 1.086368 3.086452 4.111111 3.082402 0.000000 11 H 1.086226 2.712701 3.848835 2.448137 1.830920 12 H 2.520093 1.830920 3.082402 4.111111 2.275930 13 H 4.235612 4.294115 2.439154 3.858600 4.562693 14 H 3.570734 3.816239 3.079303 4.110346 3.464336 15 H 2.751457 4.555029 4.110346 3.079303 2.610134 16 H 3.419675 5.088968 3.858600 2.439154 3.815866 11 12 13 14 15 11 H 0.000000 12 H 3.086452 0.000000 13 H 5.088968 3.815866 0.000000 14 H 4.555029 2.610134 1.831926 0.000000 15 H 3.816239 3.464336 3.102276 2.279871 0.000000 16 H 4.294115 4.562693 2.749351 3.102276 1.831926 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178053 -1.223778 1.135947 2 6 0 0.412186 0.000969 1.436172 3 6 0 -0.178053 1.222250 1.157625 4 6 0 -0.178053 1.222250 -1.157625 5 6 0 0.412186 0.000969 -1.436172 6 6 0 -0.178053 -1.223778 -1.135947 7 1 0 0.349067 -2.147604 1.356351 8 1 0 1.486894 0.003249 1.625715 9 1 0 1.486894 0.003249 -1.625715 10 1 0 -1.261420 -1.304450 -1.137965 11 1 0 0.349067 -2.147604 -1.356351 12 1 0 -1.261420 -1.304450 1.137965 13 1 0 0.349772 2.146472 1.374676 14 1 0 -1.260794 1.305684 1.139935 15 1 0 -1.260794 1.305684 -1.139935 16 1 0 0.349772 2.146472 -1.374676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4253912 3.4225627 2.2170267 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4521247123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "boat_opt_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000052 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542676506 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0103 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 0.000927003 0.000785843 -0.005099982 2 6 -0.002295184 -0.000536295 0.002130555 3 6 0.001068211 -0.000921016 -0.000619607 4 6 0.001068211 -0.000921016 0.000619607 5 6 -0.002295184 -0.000536295 -0.002130555 6 6 0.000927003 0.000785843 0.005099982 7 1 -0.000035762 0.000173584 -0.000175493 8 1 -0.000020666 0.000375258 -0.000314517 9 1 -0.000020666 0.000375258 0.000314517 10 1 0.000190540 0.000152640 0.000104023 11 1 -0.000035762 0.000173584 0.000175493 12 1 0.000190540 0.000152640 -0.000104023 13 1 -0.000121298 -0.000103643 -0.000315332 14 1 0.000287156 0.000073629 -0.000638462 15 1 0.000287156 0.000073629 0.000638462 16 1 -0.000121298 -0.000103643 0.000315332 ------------------------------------------------------------------- Cartesian Forces: Max 0.005099982 RMS 0.001306202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002965395 RMS 0.000523192 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03689 0.00197 0.00563 0.00670 0.01058 Eigenvalues --- 0.01172 0.01241 0.02123 0.02300 0.02572 Eigenvalues --- 0.02676 0.02738 0.02811 0.02824 0.03103 Eigenvalues --- 0.04170 0.04581 0.05257 0.05325 0.05367 Eigenvalues --- 0.05970 0.06031 0.06789 0.06815 0.09786 Eigenvalues --- 0.12170 0.12353 0.17493 0.32733 0.33741 Eigenvalues --- 0.37596 0.37830 0.38511 0.38735 0.38752 Eigenvalues --- 0.38798 0.38820 0.38869 0.40192 0.42245 Eigenvalues --- 0.46028 0.54615 Eigenvectors required to have negative eigenvalues: R2 R7 D53 D16 D44 1 -0.54063 0.47800 -0.16164 0.16164 -0.15418 D34 R17 D6 D50 D47 1 0.15418 -0.12454 -0.12070 0.12070 0.11926 RFO step: Lambda0=1.574975941D-04 Lambda=-8.87130320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02151383 RMS(Int)= 0.00046343 Iteration 2 RMS(Cart)= 0.00039890 RMS(Int)= 0.00023078 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00023078 ClnCor: largest displacement from symmetrization is 5.06D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63108 0.00172 0.00000 0.00117 0.00118 2.63226 R2 4.29326 -0.00297 0.00000 -0.10625 -0.10610 4.18715 R3 2.05267 0.00013 0.00000 0.00126 0.00126 2.05393 R4 2.05294 0.00020 0.00000 0.00080 0.00080 2.05374 R5 2.61677 0.00147 0.00000 0.01524 0.01523 2.63200 R6 2.06225 -0.00004 0.00000 -0.00037 -0.00037 2.06189 R7 4.37519 -0.00060 0.00000 -0.18520 -0.18544 4.18974 R8 2.05268 0.00008 0.00000 0.00126 0.00126 2.05394 R9 2.05242 0.00028 0.00000 0.00133 0.00133 2.05375 R10 2.61677 0.00147 0.00000 0.01524 0.01523 2.63200 R11 2.05242 0.00028 0.00000 0.00133 0.00133 2.05375 R12 2.05268 0.00008 0.00000 0.00126 0.00126 2.05394 R13 2.63108 0.00172 0.00000 0.00117 0.00118 2.63226 R14 2.06225 -0.00004 0.00000 -0.00037 -0.00037 2.06189 R15 2.05294 0.00020 0.00000 0.00080 0.00080 2.05374 R16 2.05267 0.00013 0.00000 0.00126 0.00126 2.05393 R17 4.30088 -0.00112 0.00000 -0.08258 -0.08267 4.21821 R18 4.30833 -0.00045 0.00000 -0.08993 -0.08975 4.21858 A1 1.78813 0.00040 0.00000 0.01499 0.01525 1.80338 A2 2.09285 -0.00002 0.00000 -0.00215 -0.00233 2.09052 A3 2.08022 -0.00014 0.00000 -0.00326 -0.00345 2.07678 A4 1.77512 -0.00040 0.00000 0.00272 0.00269 1.77781 A5 1.57265 0.00045 0.00000 0.00577 0.00570 1.57836 A6 2.00468 -0.00006 0.00000 -0.00630 -0.00634 1.99834 A7 2.15525 -0.00111 0.00000 -0.01937 -0.01968 2.13557 A8 2.04516 0.00016 0.00000 0.00022 -0.00023 2.04493 A9 2.04077 0.00089 0.00000 0.00473 0.00416 2.04492 A10 1.77333 -0.00003 0.00000 0.02933 0.02957 1.80290 A11 2.09798 0.00007 0.00000 -0.00670 -0.00736 2.09062 A12 2.08973 -0.00002 0.00000 -0.01187 -0.01272 2.07701 A13 1.77197 -0.00022 0.00000 0.00607 0.00606 1.77804 A14 1.55451 0.00004 0.00000 0.02322 0.02331 1.57782 A15 2.00679 0.00005 0.00000 -0.00787 -0.00837 1.99842 A16 1.77333 -0.00003 0.00000 0.02933 0.02957 1.80290 A17 1.55451 0.00004 0.00000 0.02322 0.02331 1.57782 A18 1.77197 -0.00022 0.00000 0.00607 0.00606 1.77804 A19 2.08973 -0.00002 0.00000 -0.01187 -0.01272 2.07701 A20 2.09798 0.00007 0.00000 -0.00670 -0.00736 2.09062 A21 2.00679 0.00005 0.00000 -0.00787 -0.00837 1.99842 A22 2.15525 -0.00111 0.00000 -0.01937 -0.01968 2.13557 A23 2.04077 0.00089 0.00000 0.00473 0.00416 2.04492 A24 2.04516 0.00016 0.00000 0.00022 -0.00023 2.04493 A25 1.78813 0.00040 0.00000 0.01499 0.01525 1.80338 A26 1.57265 0.00045 0.00000 0.00577 0.00570 1.57836 A27 1.77512 -0.00040 0.00000 0.00272 0.00269 1.77781 A28 2.08022 -0.00014 0.00000 -0.00326 -0.00345 2.07678 A29 2.09285 -0.00002 0.00000 -0.00215 -0.00233 2.09052 A30 2.00468 -0.00006 0.00000 -0.00630 -0.00634 1.99834 A31 1.56894 -0.00045 0.00000 -0.00577 -0.00570 1.56323 A32 1.56894 -0.00045 0.00000 -0.00577 -0.00570 1.56323 A33 1.58708 -0.00004 0.00000 -0.02322 -0.02331 1.56378 A34 1.58708 -0.00004 0.00000 -0.02322 -0.02331 1.56378 D1 1.16681 0.00029 0.00000 -0.04044 -0.04043 1.12637 D2 -1.65747 0.00038 0.00000 0.01146 0.01130 -1.64617 D3 3.11314 0.00006 0.00000 -0.02747 -0.02736 3.08578 D4 0.28886 0.00015 0.00000 0.02443 0.02438 0.31324 D5 -0.52985 -0.00044 0.00000 -0.05516 -0.05517 -0.58502 D6 2.92906 -0.00035 0.00000 -0.00326 -0.00343 2.92562 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09421 -0.00002 0.00000 -0.00005 -0.00005 -2.09426 D9 2.17400 -0.00003 0.00000 0.00481 0.00485 2.17885 D10 -2.17400 0.00003 0.00000 -0.00481 -0.00485 -2.17885 D11 2.01498 0.00001 0.00000 -0.00486 -0.00490 2.01007 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09421 0.00002 0.00000 0.00005 0.00005 2.09426 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01498 -0.00001 0.00000 0.00486 0.00490 -2.01007 D16 1.82144 0.00071 0.00000 0.02017 0.02037 1.84181 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79722 0.00024 0.00000 -0.00507 -0.00497 -1.80218 D19 -1.15951 -0.00007 0.00000 0.03342 0.03337 -1.12613 D20 -3.09384 0.00020 0.00000 0.00829 0.00832 -3.08552 D21 0.50959 -0.00004 0.00000 0.07516 0.07482 0.58441 D22 1.66551 -0.00027 0.00000 -0.01910 -0.01910 1.64641 D23 -0.26883 -0.00001 0.00000 -0.04423 -0.04415 -0.31298 D24 -2.94859 -0.00025 0.00000 0.02264 0.02235 -2.92624 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09790 -0.00002 0.00000 -0.00392 -0.00361 2.09428 D27 -2.17250 0.00002 0.00000 -0.00644 -0.00635 -2.17885 D28 2.17250 -0.00002 0.00000 0.00644 0.00635 2.17885 D29 -2.01279 -0.00004 0.00000 0.00252 0.00274 -2.01005 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09790 0.00002 0.00000 0.00392 0.00361 -2.09428 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01279 0.00004 0.00000 -0.00252 -0.00274 2.01005 D34 -1.79505 0.00001 0.00000 -0.04611 -0.04593 -1.84098 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78532 -0.00022 0.00000 0.01704 0.01686 1.80218 D37 1.15951 0.00007 0.00000 -0.03342 -0.03337 1.12613 D38 -1.66551 0.00027 0.00000 0.01910 0.01910 -1.64641 D39 -0.50959 0.00004 0.00000 -0.07516 -0.07482 -0.58441 D40 2.94859 0.00025 0.00000 -0.02264 -0.02235 2.92624 D41 3.09384 -0.00020 0.00000 -0.00829 -0.00832 3.08552 D42 0.26883 0.00001 0.00000 0.04423 0.04415 0.31298 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.79505 -0.00001 0.00000 0.04611 0.04593 1.84098 D45 -1.78532 0.00022 0.00000 -0.01704 -0.01686 -1.80218 D46 -1.16681 -0.00029 0.00000 0.04044 0.04043 -1.12637 D47 0.52985 0.00044 0.00000 0.05516 0.05517 0.58502 D48 -3.11314 -0.00006 0.00000 0.02747 0.02736 -3.08578 D49 1.65747 -0.00038 0.00000 -0.01146 -0.01130 1.64617 D50 -2.92906 0.00035 0.00000 0.00326 0.00343 -2.92562 D51 -0.28886 -0.00015 0.00000 -0.02443 -0.02438 -0.31324 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.82144 -0.00071 0.00000 -0.02017 -0.02037 -1.84181 D54 1.79722 -0.00024 0.00000 0.00507 0.00497 1.80218 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002965 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.092721 0.001800 NO RMS Displacement 0.021472 0.001200 NO Predicted change in Energy=-4.089519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177007 1.220343 1.107873 2 6 0 -0.412851 -0.000006 1.428937 3 6 0 0.177097 -1.220334 1.108559 4 6 0 0.177097 -1.220334 -1.108559 5 6 0 -0.412851 -0.000006 -1.428937 6 6 0 0.177007 1.220343 -1.107873 7 1 0 -0.344583 2.147366 1.331276 8 1 0 -1.487992 -0.000024 1.614888 9 1 0 -1.487992 -0.000024 -1.614888 10 1 0 1.260855 1.299849 -1.116091 11 1 0 -0.344583 2.147366 -1.331276 12 1 0 1.260855 1.299849 1.116091 13 1 0 -0.344410 -2.147353 1.332198 14 1 0 1.260959 -1.299793 1.116189 15 1 0 1.260959 -1.299793 -1.116189 16 1 0 -0.344410 -2.147353 -1.332198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392934 0.000000 3 C 2.440677 1.392796 0.000000 4 C 3.296888 2.876825 2.217117 0.000000 5 C 2.876211 2.857874 2.876825 1.392796 0.000000 6 C 2.215746 2.876211 3.296888 2.440677 1.392934 7 H 1.086893 2.150676 3.415137 4.191222 3.497806 8 H 2.125695 1.091103 2.125570 3.417432 3.228127 9 H 3.416862 3.228127 3.417432 2.125570 1.091103 10 H 2.475290 3.311810 3.531985 2.743339 2.142146 11 H 2.660991 3.497806 4.191222 3.415137 2.150676 12 H 1.086791 2.142146 2.743339 3.531985 3.311810 13 H 3.415198 2.150614 1.086899 2.662448 3.498521 14 H 2.743374 2.142171 1.086797 2.475999 3.311910 15 H 3.531641 3.311910 2.475999 1.086797 2.142171 16 H 4.191324 3.498521 2.662448 1.086899 2.150614 6 7 8 9 10 6 C 0.000000 7 H 2.660991 0.000000 8 H 3.416862 2.449307 0.000000 9 H 2.125695 3.820805 3.229777 0.000000 10 H 1.086791 3.047182 4.087062 3.081335 0.000000 11 H 1.086893 2.662551 3.820805 2.449307 1.828119 12 H 2.475290 1.828119 3.081335 4.087062 2.232182 13 H 4.191324 4.294720 2.449228 3.821534 4.522632 14 H 3.531641 3.808796 3.081368 4.087164 3.426545 15 H 2.743374 4.522251 4.087164 3.081368 2.599642 16 H 3.415198 5.053584 3.821534 2.449228 3.808777 11 12 13 14 15 11 H 0.000000 12 H 3.047182 0.000000 13 H 5.053584 3.808777 0.000000 14 H 4.522251 2.599642 1.828176 0.000000 15 H 3.808796 3.426545 3.047977 2.232378 0.000000 16 H 4.294720 4.522632 2.664396 3.047977 1.828176 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690805 -1.021503 1.107873 2 6 0 0.371400 -0.179538 1.428937 3 6 0 0.371400 1.175910 1.108559 4 6 0 0.371400 1.175910 -1.108559 5 6 0 0.371400 -0.179538 -1.428937 6 6 0 -0.690805 -1.021503 -1.107873 7 1 0 -0.624691 -2.083132 1.331276 8 1 0 1.339371 -0.647469 1.614888 9 1 0 1.339371 -0.647469 -1.614888 10 1 0 -1.701212 -0.621347 -1.116091 11 1 0 -0.624691 -2.083132 -1.331276 12 1 0 -1.701212 -0.621347 1.116091 13 1 0 1.244398 1.783536 1.332198 14 1 0 -0.569831 1.719191 1.116189 15 1 0 -0.569831 1.719191 -1.116189 16 1 0 1.244398 1.783536 -1.332198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400594 3.5509178 2.2737525 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9536752872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "boat_opt_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974750 0.000000 0.000000 0.223299 Ang= 25.81 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543069633 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0102 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 -0.000022192 0.000001274 -0.000404006 2 6 0.000032019 -0.000038025 0.000329783 3 6 -0.000033671 0.000056748 -0.000371384 4 6 -0.000033671 0.000056748 0.000371384 5 6 0.000032019 -0.000038025 -0.000329783 6 6 -0.000022192 0.000001274 0.000404006 7 1 0.000002109 0.000006297 0.000003471 8 1 -0.000004300 -0.000017503 -0.000075904 9 1 -0.000004300 -0.000017503 0.000075904 10 1 0.000011797 0.000004786 0.000066848 11 1 0.000002109 0.000006297 -0.000003471 12 1 0.000011797 0.000004786 -0.000066848 13 1 0.000007207 -0.000007667 -0.000013070 14 1 0.000007031 -0.000005911 -0.000034877 15 1 0.000007031 -0.000005911 0.000034877 16 1 0.000007207 -0.000007667 0.000013070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404006 RMS 0.000133788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207956 RMS 0.000039201 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03661 0.00197 0.00563 0.00645 0.01060 Eigenvalues --- 0.01157 0.01241 0.02098 0.02302 0.02573 Eigenvalues --- 0.02688 0.02751 0.02812 0.02825 0.03104 Eigenvalues --- 0.04172 0.04583 0.05258 0.05330 0.05378 Eigenvalues --- 0.05975 0.06096 0.06790 0.06818 0.09798 Eigenvalues --- 0.12192 0.12378 0.17474 0.32740 0.33749 Eigenvalues --- 0.37597 0.37808 0.38528 0.38721 0.38735 Eigenvalues --- 0.38798 0.38820 0.38868 0.40193 0.42248 Eigenvalues --- 0.46034 0.54580 Eigenvectors required to have negative eigenvalues: R2 R7 D53 D16 D44 1 -0.53869 0.48483 -0.16180 0.16180 -0.14990 D34 R17 D6 D50 D47 1 0.14990 -0.12341 -0.12256 0.12256 0.12184 RFO step: Lambda0=3.499279471D-08 Lambda=-2.04680969D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340988 RMS(Int)= 0.00001095 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000587 ClnCor: largest displacement from symmetrization is 4.78D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63226 0.00004 0.00000 0.00078 0.00078 2.63305 R2 4.18715 -0.00021 0.00000 -0.02247 -0.02247 4.16468 R3 2.05393 0.00000 0.00000 0.00021 0.00021 2.05414 R4 2.05374 0.00001 0.00000 0.00016 0.00016 2.05390 R5 2.63200 -0.00002 0.00000 0.00113 0.00113 2.63314 R6 2.06189 -0.00001 0.00000 0.00001 0.00001 2.06190 R7 4.18974 -0.00020 0.00000 -0.02660 -0.02660 4.16314 R8 2.05394 0.00000 0.00000 0.00019 0.00019 2.05413 R9 2.05375 0.00001 0.00000 0.00014 0.00014 2.05389 R10 2.63200 -0.00002 0.00000 0.00113 0.00113 2.63314 R11 2.05375 0.00001 0.00000 0.00014 0.00014 2.05389 R12 2.05394 0.00000 0.00000 0.00019 0.00019 2.05413 R13 2.63226 0.00004 0.00000 0.00078 0.00078 2.63305 R14 2.06189 -0.00001 0.00000 0.00001 0.00001 2.06190 R15 2.05374 0.00001 0.00000 0.00016 0.00016 2.05390 R16 2.05393 0.00000 0.00000 0.00021 0.00021 2.05414 R17 4.21821 -0.00012 0.00000 -0.01604 -0.01604 4.20218 R18 4.21858 -0.00010 0.00000 -0.01564 -0.01564 4.20295 A1 1.80338 0.00002 0.00000 0.00371 0.00372 1.80710 A2 2.09052 0.00000 0.00000 -0.00093 -0.00095 2.08957 A3 2.07678 -0.00001 0.00000 -0.00134 -0.00135 2.07543 A4 1.77781 -0.00001 0.00000 0.00180 0.00180 1.77962 A5 1.57836 0.00002 0.00000 0.00157 0.00157 1.57992 A6 1.99834 0.00000 0.00000 -0.00142 -0.00143 1.99692 A7 2.13557 -0.00006 0.00000 -0.00258 -0.00259 2.13298 A8 2.04493 0.00003 0.00000 -0.00019 -0.00021 2.04472 A9 2.04492 0.00001 0.00000 -0.00044 -0.00046 2.04447 A10 1.80290 0.00003 0.00000 0.00449 0.00449 1.80739 A11 2.09062 0.00000 0.00000 -0.00111 -0.00113 2.08949 A12 2.07701 -0.00001 0.00000 -0.00153 -0.00154 2.07547 A13 1.77804 -0.00002 0.00000 0.00103 0.00103 1.77907 A14 1.57782 0.00002 0.00000 0.00267 0.00267 1.58049 A15 1.99842 0.00000 0.00000 -0.00160 -0.00160 1.99682 A16 1.80290 0.00003 0.00000 0.00449 0.00449 1.80739 A17 1.57782 0.00002 0.00000 0.00267 0.00267 1.58049 A18 1.77804 -0.00002 0.00000 0.00103 0.00103 1.77907 A19 2.07701 -0.00001 0.00000 -0.00153 -0.00154 2.07547 A20 2.09062 0.00000 0.00000 -0.00111 -0.00113 2.08949 A21 1.99842 0.00000 0.00000 -0.00160 -0.00160 1.99682 A22 2.13557 -0.00006 0.00000 -0.00258 -0.00259 2.13298 A23 2.04492 0.00001 0.00000 -0.00044 -0.00046 2.04447 A24 2.04493 0.00003 0.00000 -0.00019 -0.00021 2.04472 A25 1.80338 0.00002 0.00000 0.00371 0.00372 1.80710 A26 1.57836 0.00002 0.00000 0.00157 0.00157 1.57992 A27 1.77781 -0.00001 0.00000 0.00180 0.00180 1.77962 A28 2.07678 -0.00001 0.00000 -0.00134 -0.00135 2.07543 A29 2.09052 0.00000 0.00000 -0.00093 -0.00095 2.08957 A30 1.99834 0.00000 0.00000 -0.00142 -0.00143 1.99692 A31 1.56323 -0.00002 0.00000 -0.00157 -0.00157 1.56167 A32 1.56323 -0.00002 0.00000 -0.00157 -0.00157 1.56167 A33 1.56378 -0.00002 0.00000 -0.00267 -0.00267 1.56111 A34 1.56378 -0.00002 0.00000 -0.00267 -0.00267 1.56111 D1 1.12637 -0.00002 0.00000 -0.00746 -0.00746 1.11892 D2 -1.64617 0.00004 0.00000 0.00246 0.00245 -1.64371 D3 3.08578 -0.00002 0.00000 -0.00300 -0.00300 3.08278 D4 0.31324 0.00004 0.00000 0.00691 0.00691 0.32015 D5 -0.58502 -0.00005 0.00000 -0.01109 -0.01109 -0.59611 D6 2.92562 0.00001 0.00000 -0.00118 -0.00118 2.92445 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09426 0.00001 0.00000 0.00041 0.00041 -2.09385 D9 2.17885 0.00001 0.00000 0.00131 0.00131 2.18016 D10 -2.17885 -0.00001 0.00000 -0.00131 -0.00131 -2.18016 D11 2.01007 0.00000 0.00000 -0.00090 -0.00090 2.00918 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09426 -0.00001 0.00000 -0.00041 -0.00041 2.09385 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01007 0.00000 0.00000 0.00090 0.00090 -2.00918 D16 1.84181 0.00004 0.00000 0.00498 0.00498 1.84679 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80218 0.00000 0.00000 -0.00257 -0.00256 -1.80474 D19 -1.12613 0.00002 0.00000 0.00707 0.00707 -1.11906 D20 -3.08552 0.00002 0.00000 0.00312 0.00312 -3.08240 D21 0.58441 0.00006 0.00000 0.01242 0.01241 0.59682 D22 1.64641 -0.00004 0.00000 -0.00279 -0.00279 1.64362 D23 -0.31298 -0.00003 0.00000 -0.00675 -0.00674 -0.31972 D24 -2.92624 0.00000 0.00000 0.00255 0.00255 -2.92369 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09428 0.00000 0.00000 -0.00020 -0.00019 2.09409 D27 -2.17885 0.00000 0.00000 -0.00110 -0.00110 -2.17995 D28 2.17885 0.00000 0.00000 0.00110 0.00110 2.17995 D29 -2.01005 0.00000 0.00000 0.00090 0.00091 -2.00915 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09428 0.00000 0.00000 0.00020 0.00019 -2.09409 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01005 0.00000 0.00000 -0.00090 -0.00091 2.00915 D34 -1.84098 -0.00004 0.00000 -0.00648 -0.00647 -1.84746 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80218 -0.00001 0.00000 0.00221 0.00220 1.80439 D37 1.12613 -0.00002 0.00000 -0.00707 -0.00707 1.11906 D38 -1.64641 0.00004 0.00000 0.00279 0.00279 -1.64362 D39 -0.58441 -0.00006 0.00000 -0.01242 -0.01241 -0.59682 D40 2.92624 0.00000 0.00000 -0.00255 -0.00255 2.92369 D41 3.08552 -0.00002 0.00000 -0.00312 -0.00312 3.08240 D42 0.31298 0.00003 0.00000 0.00675 0.00674 0.31972 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84098 0.00004 0.00000 0.00648 0.00647 1.84746 D45 -1.80218 0.00001 0.00000 -0.00221 -0.00220 -1.80439 D46 -1.12637 0.00002 0.00000 0.00746 0.00746 -1.11892 D47 0.58502 0.00005 0.00000 0.01109 0.01109 0.59611 D48 -3.08578 0.00002 0.00000 0.00300 0.00300 -3.08278 D49 1.64617 -0.00004 0.00000 -0.00246 -0.00245 1.64371 D50 -2.92562 -0.00001 0.00000 0.00118 0.00118 -2.92445 D51 -0.31324 -0.00004 0.00000 -0.00691 -0.00691 -0.32015 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84181 -0.00004 0.00000 -0.00498 -0.00498 -1.84679 D54 1.80218 0.00000 0.00000 0.00257 0.00256 1.80474 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.013301 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-1.024821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176546 1.219984 1.101927 2 6 0 -0.412247 0.000010 1.428126 3 6 0 0.176692 -1.219840 1.101520 4 6 0 0.176692 -1.219840 -1.101520 5 6 0 -0.412247 0.000010 -1.428126 6 6 0 0.176546 1.219984 -1.101927 7 1 0 -0.344227 2.147127 1.327271 8 1 0 -1.487499 -0.000213 1.613467 9 1 0 -1.487499 -0.000213 -1.613467 10 1 0 1.260452 1.299685 -1.111848 11 1 0 -0.344227 2.147127 -1.327271 12 1 0 1.260452 1.299685 1.111848 13 1 0 -0.344212 -2.147048 1.326277 14 1 0 1.260577 -1.299655 1.112051 15 1 0 1.260577 -1.299655 -1.112051 16 1 0 -0.344212 -2.147048 -1.326277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.439824 1.393397 0.000000 4 C 3.287540 2.869493 2.203040 0.000000 5 C 2.869874 2.856251 2.869493 1.393397 0.000000 6 C 2.203853 2.869874 3.287540 2.439824 1.393348 7 H 1.087004 2.150560 3.414496 4.184119 3.493844 8 H 2.125934 1.091109 2.125820 3.410011 3.226058 9 H 3.410467 3.226058 3.410011 2.125820 1.091109 10 H 2.466172 3.307346 3.524420 2.742744 2.141753 11 H 2.651754 3.493844 4.184119 3.414496 2.150560 12 H 1.086878 2.141753 2.742744 3.524420 3.307346 13 H 3.414443 2.150549 1.087001 2.650519 3.493024 14 H 2.742955 2.141815 1.086871 2.465984 3.307562 15 H 3.524968 3.307562 2.465984 1.086871 2.141815 16 H 4.183809 3.493024 2.650519 1.087001 2.150549 6 7 8 9 10 6 C 0.000000 7 H 2.651754 0.000000 8 H 3.410467 2.449499 0.000000 9 H 2.125934 3.816553 3.226933 0.000000 10 H 1.086878 3.040141 4.082684 3.081004 0.000000 11 H 1.087004 2.654542 3.816553 2.449499 1.827446 12 H 2.466172 1.827446 3.081004 4.082684 2.223696 13 H 4.183809 4.294174 2.449179 3.815507 4.516566 14 H 3.524968 3.808152 3.080890 4.082759 3.420862 15 H 2.742955 4.517299 4.082759 3.080890 2.599339 16 H 3.414443 5.047896 3.815507 2.449179 3.808004 11 12 13 14 15 11 H 0.000000 12 H 3.040141 0.000000 13 H 5.047896 3.808004 0.000000 14 H 4.517299 2.599339 1.827380 0.000000 15 H 3.808152 3.420862 3.039551 2.224103 0.000000 16 H 4.294174 4.516566 2.652554 3.039551 1.827380 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370906 -1.175588 1.101927 2 6 0 0.370906 0.179038 1.428126 3 6 0 -0.689702 1.021649 1.101520 4 6 0 -0.689702 1.021649 -1.101520 5 6 0 0.370906 0.179038 -1.428126 6 6 0 0.370906 -1.175588 -1.101927 7 1 0 1.242899 -1.784216 1.327271 8 1 0 1.339179 0.646600 1.613467 9 1 0 1.339179 0.646600 -1.613467 10 1 0 -0.570615 -1.718490 -1.111848 11 1 0 1.242899 -1.784216 -1.327271 12 1 0 -0.570615 -1.718490 1.111848 13 1 0 -0.623590 2.083103 1.326277 14 1 0 -1.700539 0.622416 1.112051 15 1 0 -1.700539 0.622416 -1.112051 16 1 0 -0.623590 2.083103 -1.326277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433151 3.5727970 2.2830038 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2192880894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "boat_opt_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900453 0.000000 0.000000 -0.434953 Ang= -51.56 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.543078878 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0102 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 0.000003442 -0.000006399 -0.000009484 2 6 -0.000009322 0.000016474 0.000023240 3 6 0.000007998 -0.000062938 0.000020980 4 6 0.000007998 -0.000062938 -0.000020980 5 6 -0.000009322 0.000016474 -0.000023240 6 6 0.000003442 -0.000006399 0.000009484 7 1 0.000007231 -0.000002254 0.000004752 8 1 0.000000033 0.000034354 0.000015431 9 1 0.000000033 0.000034354 -0.000015431 10 1 -0.000010609 0.000012983 -0.000055042 11 1 0.000007231 -0.000002254 -0.000004752 12 1 -0.000010609 0.000012983 0.000055042 13 1 0.000005076 0.000006373 0.000031245 14 1 -0.000003849 0.000001407 0.000001625 15 1 -0.000003849 0.000001407 -0.000001625 16 1 0.000005076 0.000006373 -0.000031245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062938 RMS 0.000021773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063633 RMS 0.000014827 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04272 0.00197 0.00563 0.00672 0.01069 Eigenvalues --- 0.01241 0.01433 0.02039 0.02302 0.02573 Eigenvalues --- 0.02663 0.02812 0.02825 0.03104 0.03186 Eigenvalues --- 0.04172 0.04584 0.05258 0.05347 0.05375 Eigenvalues --- 0.05980 0.06222 0.06750 0.06818 0.09798 Eigenvalues --- 0.12296 0.12378 0.17419 0.32740 0.33749 Eigenvalues --- 0.37597 0.37782 0.38528 0.38688 0.38735 Eigenvalues --- 0.38799 0.38820 0.38865 0.40198 0.42248 Eigenvalues --- 0.46034 0.54751 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D53 D16 1 -0.53224 0.48711 -0.19387 -0.15100 0.15100 D44 D34 D24 D40 D41 1 -0.14537 0.14537 -0.12122 0.12122 -0.11216 RFO step: Lambda0=3.165161886D-09 Lambda=-4.57706015D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050143 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 6.81D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 0.00000 0.00000 -0.00007 -0.00007 2.63298 R2 4.16468 0.00003 0.00000 0.00198 0.00198 4.16666 R3 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R4 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05387 R5 2.63314 0.00006 0.00000 0.00001 0.00001 2.63315 R6 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R7 4.16314 0.00006 0.00000 0.00234 0.00234 4.16548 R8 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R9 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R10 2.63314 0.00006 0.00000 0.00001 0.00001 2.63315 R11 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R12 2.05413 0.00000 0.00000 -0.00001 -0.00001 2.05413 R13 2.63305 0.00000 0.00000 -0.00007 -0.00007 2.63298 R14 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R15 2.05390 -0.00001 0.00000 -0.00003 -0.00003 2.05387 R16 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R17 4.20218 0.00003 0.00000 0.00240 0.00240 4.20457 R18 4.20295 0.00002 0.00000 0.00114 0.00114 4.20409 A1 1.80710 0.00001 0.00000 -0.00019 -0.00019 1.80691 A2 2.08957 -0.00001 0.00000 -0.00009 -0.00009 2.08948 A3 2.07543 0.00000 0.00000 0.00021 0.00021 2.07564 A4 1.77962 0.00001 0.00000 -0.00001 -0.00001 1.77961 A5 1.57992 0.00000 0.00000 0.00010 0.00010 1.58003 A6 1.99692 -0.00001 0.00000 -0.00005 -0.00005 1.99687 A7 2.13298 0.00001 0.00000 0.00039 0.00039 2.13337 A8 2.04472 -0.00003 0.00000 -0.00020 -0.00020 2.04452 A9 2.04447 0.00002 0.00000 0.00013 0.00013 2.04460 A10 1.80739 0.00000 0.00000 -0.00027 -0.00027 1.80712 A11 2.08949 0.00000 0.00000 -0.00005 -0.00005 2.08944 A12 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 A13 1.77907 0.00002 0.00000 0.00052 0.00052 1.77958 A14 1.58049 -0.00001 0.00000 -0.00029 -0.00029 1.58019 A15 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A16 1.80739 0.00000 0.00000 -0.00027 -0.00027 1.80712 A17 1.58049 -0.00001 0.00000 -0.00029 -0.00029 1.58019 A18 1.77907 0.00002 0.00000 0.00052 0.00052 1.77958 A19 2.07547 0.00000 0.00000 0.00004 0.00004 2.07551 A20 2.08949 0.00000 0.00000 -0.00005 -0.00005 2.08944 A21 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A22 2.13298 0.00001 0.00000 0.00039 0.00039 2.13337 A23 2.04447 0.00002 0.00000 0.00013 0.00013 2.04460 A24 2.04472 -0.00003 0.00000 -0.00020 -0.00020 2.04452 A25 1.80710 0.00001 0.00000 -0.00019 -0.00019 1.80691 A26 1.57992 0.00000 0.00000 0.00010 0.00010 1.58003 A27 1.77962 0.00001 0.00000 -0.00001 -0.00001 1.77961 A28 2.07543 0.00000 0.00000 0.00021 0.00021 2.07564 A29 2.08957 -0.00001 0.00000 -0.00009 -0.00009 2.08948 A30 1.99692 -0.00001 0.00000 -0.00005 -0.00005 1.99687 A31 1.56167 0.00000 0.00000 -0.00010 -0.00010 1.56156 A32 1.56167 0.00000 0.00000 -0.00010 -0.00010 1.56156 A33 1.56111 0.00001 0.00000 0.00029 0.00029 1.56140 A34 1.56111 0.00001 0.00000 0.00029 0.00029 1.56140 D1 1.11892 -0.00001 0.00000 0.00029 0.00029 1.11921 D2 -1.64371 -0.00001 0.00000 -0.00069 -0.00069 -1.64440 D3 3.08278 0.00000 0.00000 0.00009 0.00009 3.08287 D4 0.32015 0.00000 0.00000 -0.00089 -0.00089 0.31926 D5 -0.59611 -0.00002 0.00000 0.00022 0.00022 -0.59589 D6 2.92445 -0.00002 0.00000 -0.00076 -0.00076 2.92368 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09385 -0.00001 0.00000 -0.00022 -0.00022 -2.09407 D9 2.18016 0.00000 0.00000 -0.00019 -0.00019 2.17997 D10 -2.18016 0.00000 0.00000 0.00019 0.00019 -2.17997 D11 2.00918 -0.00001 0.00000 -0.00003 -0.00003 2.00915 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09385 0.00001 0.00000 0.00022 0.00022 2.09407 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00918 0.00001 0.00000 0.00003 0.00003 -2.00915 D16 1.84679 0.00001 0.00000 -0.00013 -0.00013 1.84666 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80474 -0.00001 0.00000 -0.00003 -0.00003 -1.80477 D19 -1.11906 0.00001 0.00000 -0.00026 -0.00026 -1.11932 D20 -3.08240 -0.00001 0.00000 -0.00068 -0.00068 -3.08308 D21 0.59682 0.00000 0.00000 -0.00075 -0.00075 0.59606 D22 1.64362 0.00001 0.00000 0.00066 0.00066 1.64428 D23 -0.31972 -0.00001 0.00000 0.00023 0.00023 -0.31949 D24 -2.92369 -0.00001 0.00000 0.00016 0.00016 -2.92353 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09409 0.00000 0.00000 -0.00009 -0.00009 2.09401 D27 -2.17995 0.00000 0.00000 -0.00006 -0.00006 -2.18001 D28 2.17995 0.00000 0.00000 0.00006 0.00006 2.18001 D29 -2.00915 0.00000 0.00000 -0.00003 -0.00003 -2.00917 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09409 0.00000 0.00000 0.00009 0.00009 -2.09401 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00915 0.00000 0.00000 0.00003 0.00003 2.00917 D34 -1.84746 0.00001 0.00000 0.00048 0.00048 -1.84698 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80439 0.00002 0.00000 0.00044 0.00044 1.80482 D37 1.11906 -0.00001 0.00000 0.00026 0.00026 1.11932 D38 -1.64362 -0.00001 0.00000 -0.00066 -0.00066 -1.64428 D39 -0.59682 0.00000 0.00000 0.00075 0.00075 -0.59606 D40 2.92369 0.00001 0.00000 -0.00016 -0.00016 2.92353 D41 3.08240 0.00001 0.00000 0.00068 0.00068 3.08308 D42 0.31972 0.00001 0.00000 -0.00023 -0.00023 0.31949 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84746 -0.00001 0.00000 -0.00048 -0.00048 1.84698 D45 -1.80439 -0.00002 0.00000 -0.00044 -0.00044 -1.80482 D46 -1.11892 0.00001 0.00000 -0.00029 -0.00029 -1.11921 D47 0.59611 0.00002 0.00000 -0.00022 -0.00022 0.59589 D48 -3.08278 0.00000 0.00000 -0.00009 -0.00009 -3.08287 D49 1.64371 0.00001 0.00000 0.00069 0.00069 1.64440 D50 -2.92445 0.00002 0.00000 0.00076 0.00076 -2.92368 D51 -0.32015 0.00000 0.00000 0.00089 0.00089 -0.31926 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84679 -0.00001 0.00000 0.00013 0.00013 -1.84666 D54 1.80474 0.00001 0.00000 0.00003 0.00003 1.80477 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002206 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-2.272703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176584 1.220026 1.102449 2 6 0 -0.412142 -0.000010 1.428376 3 6 0 0.176659 -1.220032 1.102139 4 6 0 0.176659 -1.220032 -1.102139 5 6 0 -0.412142 -0.000010 -1.428376 6 6 0 0.176584 1.220026 -1.102449 7 1 0 -0.344427 2.147034 1.327779 8 1 0 -1.487316 -0.000001 1.614237 9 1 0 -1.487316 -0.000001 -1.614237 10 1 0 1.260452 1.300035 -1.112483 11 1 0 -0.344427 2.147034 -1.327779 12 1 0 1.260452 1.300035 1.112483 13 1 0 -0.344267 -2.147090 1.327444 14 1 0 1.260537 -1.299913 1.112353 15 1 0 1.260537 -1.299913 -1.112353 16 1 0 -0.344267 -2.147090 -1.327444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.440058 1.393402 0.000000 4 C 3.288479 2.870305 2.204278 0.000000 5 C 2.870569 2.856753 2.870305 1.393402 0.000000 6 C 2.204899 2.870569 3.288479 2.440058 1.393311 7 H 1.087000 2.150466 3.414612 4.184874 3.494392 8 H 2.125783 1.091120 2.125919 3.411156 3.226995 9 H 3.411365 3.226995 3.411156 2.125919 1.091120 10 H 2.467204 3.308119 3.525605 2.743256 2.141840 11 H 2.652698 3.494392 4.184874 3.414612 2.150466 12 H 1.086863 2.141840 2.743256 3.525605 3.308119 13 H 3.414584 2.150522 1.086998 2.652108 3.494153 14 H 2.743200 2.141838 1.086865 2.466809 3.308007 15 H 3.525677 3.308007 2.466809 1.086865 2.141838 16 H 4.184871 3.494153 2.652108 1.086998 2.150522 6 7 8 9 10 6 C 0.000000 7 H 2.652698 0.000000 8 H 3.411365 2.449084 0.000000 9 H 2.125783 3.817252 3.228474 0.000000 10 H 1.086863 3.041039 4.083542 3.080922 0.000000 11 H 1.087000 2.655559 3.817252 2.449084 1.827401 12 H 2.467204 1.827401 3.080922 4.083542 2.224965 13 H 4.184871 4.294124 2.449246 3.817072 4.517858 14 H 3.525677 3.808380 3.080966 4.083474 3.421933 15 H 2.743200 4.517919 4.083474 3.080966 2.599948 16 H 3.414584 5.048734 3.817072 2.449246 3.808412 11 12 13 14 15 11 H 0.000000 12 H 3.041039 0.000000 13 H 5.048734 3.808412 0.000000 14 H 4.517919 2.599948 1.827394 0.000000 15 H 3.808380 3.421933 3.040677 2.224706 0.000000 16 H 4.294124 4.517858 2.654888 3.040677 1.827394 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176987 -1.220022 1.102449 2 6 0 0.411776 -0.000004 1.428376 3 6 0 -0.176987 1.220036 1.102139 4 6 0 -0.176987 1.220036 -1.102139 5 6 0 0.411776 -0.000004 -1.428376 6 6 0 -0.176987 -1.220022 -1.102449 7 1 0 0.343995 -2.147046 1.327779 8 1 0 1.486950 -0.000046 1.614237 9 1 0 1.486950 -0.000046 -1.614237 10 1 0 -1.260858 -1.299998 -1.112483 11 1 0 0.343995 -2.147046 -1.327779 12 1 0 -1.260858 -1.299998 1.112483 13 1 0 0.343968 2.147078 1.327444 14 1 0 -1.260863 1.299950 1.112353 15 1 0 -1.260863 1.299950 -1.112353 16 1 0 0.343968 2.147078 -1.327444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427857 3.5704534 2.2818466 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1869387804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "boat_opt_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974828 0.000000 0.000000 0.222959 Ang= 25.77 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.543092697 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0102 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 -0.000012868 -0.000016415 0.000115459 2 6 0.000036689 0.000018467 -0.000108094 3 6 -0.000010001 0.000010155 0.000042987 4 6 -0.000010001 0.000010155 -0.000042987 5 6 0.000036689 0.000018467 0.000108094 6 6 -0.000012868 -0.000016415 -0.000115459 7 1 -0.000002860 -0.000004683 -0.000001344 8 1 0.000003697 -0.000006404 0.000036863 9 1 0.000003697 -0.000006404 -0.000036863 10 1 -0.000006013 -0.000000720 -0.000006157 11 1 -0.000002860 -0.000004683 0.000001344 12 1 -0.000006013 -0.000000720 0.000006157 13 1 -0.000001591 0.000003612 0.000006038 14 1 -0.000007052 -0.000004012 0.000021308 15 1 -0.000007052 -0.000004012 -0.000021308 16 1 -0.000001591 0.000003612 -0.000006038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115459 RMS 0.000036102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055194 RMS 0.000012225 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04352 -0.00749 0.00197 0.00563 0.01076 Eigenvalues --- 0.01241 0.01482 0.01545 0.02302 0.02572 Eigenvalues --- 0.02573 0.02812 0.02825 0.03002 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05275 0.05358 Eigenvalues --- 0.05834 0.06024 0.06650 0.06818 0.09798 Eigenvalues --- 0.12306 0.12378 0.17559 0.32740 0.33749 Eigenvalues --- 0.37597 0.37756 0.38525 0.38651 0.38735 Eigenvalues --- 0.38801 0.38820 0.38866 0.40201 0.42248 Eigenvalues --- 0.46034 0.54686 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D53 D16 1 -0.60048 0.37260 -0.24904 -0.15790 0.15790 D51 D4 D24 D40 D41 1 -0.13865 0.13865 -0.13409 0.13409 -0.13296 RFO step: Lambda0=7.888745444D-08 Lambda=-7.48644098D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.02668925 RMS(Int)= 0.00190720 Iteration 2 RMS(Cart)= 0.00237165 RMS(Int)= 0.00046851 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00046851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046851 ClnCor: largest displacement from symmetrization is 1.11D-06 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00004 0.00000 -0.00297 -0.00297 2.63001 R2 4.16666 0.00006 0.00000 0.10986 0.11010 4.27675 R3 2.05413 0.00000 0.00000 -0.00160 -0.00160 2.05253 R4 2.05387 -0.00001 0.00000 -0.00169 -0.00169 2.05218 R5 2.63315 -0.00002 0.00000 -0.01904 -0.01904 2.61411 R6 2.06192 0.00000 0.00000 0.00068 0.00068 2.06260 R7 4.16548 0.00002 0.00000 0.22004 0.21965 4.38513 R8 2.05413 0.00000 0.00000 -0.00122 -0.00122 2.05290 R9 2.05388 -0.00001 0.00000 -0.00198 -0.00197 2.05190 R10 2.63315 -0.00002 0.00000 -0.01904 -0.01904 2.61411 R11 2.05388 -0.00001 0.00000 -0.00198 -0.00197 2.05190 R12 2.05413 0.00000 0.00000 -0.00122 -0.00122 2.05290 R13 2.63298 -0.00004 0.00000 -0.00297 -0.00297 2.63001 R14 2.06192 0.00000 0.00000 0.00068 0.00068 2.06260 R15 2.05387 -0.00001 0.00000 -0.00169 -0.00169 2.05218 R16 2.05413 0.00000 0.00000 -0.00160 -0.00160 2.05253 R17 4.20457 0.00002 0.00000 0.06588 0.06564 4.27021 R18 4.20409 0.00002 0.00000 0.11837 0.11875 4.32284 A1 1.80691 -0.00001 0.00000 -0.01760 -0.01696 1.78994 A2 2.08948 0.00000 0.00000 0.00043 0.00009 2.08957 A3 2.07564 0.00001 0.00000 0.00781 0.00746 2.08310 A4 1.77961 0.00001 0.00000 -0.00233 -0.00242 1.77718 A5 1.58003 -0.00001 0.00000 -0.01070 -0.01083 1.56920 A6 1.99687 0.00000 0.00000 0.00818 0.00811 2.00498 A7 2.13337 0.00003 0.00000 0.03166 0.03065 2.16402 A8 2.04452 -0.00001 0.00000 0.00307 0.00159 2.04611 A9 2.04460 -0.00002 0.00000 -0.00352 -0.00524 2.03936 A10 1.80712 -0.00001 0.00000 -0.03765 -0.03701 1.77010 A11 2.08944 0.00000 0.00000 0.00408 0.00323 2.09267 A12 2.07551 0.00000 0.00000 0.01971 0.01864 2.09415 A13 1.77958 0.00001 0.00000 -0.00042 -0.00068 1.77891 A14 1.58019 0.00000 0.00000 -0.02474 -0.02458 1.55562 A15 1.99686 0.00000 0.00000 0.00953 0.00907 2.00592 A16 1.80712 -0.00001 0.00000 -0.03765 -0.03701 1.77010 A17 1.58019 0.00000 0.00000 -0.02474 -0.02458 1.55562 A18 1.77958 0.00001 0.00000 -0.00042 -0.00068 1.77891 A19 2.07551 0.00000 0.00000 0.01971 0.01864 2.09415 A20 2.08944 0.00000 0.00000 0.00408 0.00323 2.09267 A21 1.99686 0.00000 0.00000 0.00953 0.00907 2.00592 A22 2.13337 0.00003 0.00000 0.03166 0.03065 2.16402 A23 2.04460 -0.00002 0.00000 -0.00352 -0.00524 2.03936 A24 2.04452 -0.00001 0.00000 0.00307 0.00159 2.04611 A25 1.80691 -0.00001 0.00000 -0.01760 -0.01696 1.78994 A26 1.58003 -0.00001 0.00000 -0.01070 -0.01083 1.56920 A27 1.77961 0.00001 0.00000 -0.00233 -0.00242 1.77718 A28 2.07564 0.00001 0.00000 0.00781 0.00746 2.08310 A29 2.08948 0.00000 0.00000 0.00043 0.00009 2.08957 A30 1.99687 0.00000 0.00000 0.00818 0.00811 2.00498 A31 1.56156 0.00001 0.00000 0.01070 0.01083 1.57239 A32 1.56156 0.00001 0.00000 0.01070 0.01083 1.57239 A33 1.56140 0.00000 0.00000 0.02474 0.02458 1.58598 A34 1.56140 0.00000 0.00000 0.02474 0.02458 1.58598 D1 1.11921 0.00000 0.00000 0.04570 0.04572 1.16494 D2 -1.64440 -0.00002 0.00000 -0.04650 -0.04694 -1.69134 D3 3.08287 0.00000 0.00000 0.03036 0.03070 3.11358 D4 0.31926 -0.00001 0.00000 -0.06184 -0.06196 0.25731 D5 -0.59589 0.00001 0.00000 0.06632 0.06633 -0.52956 D6 2.92368 0.00000 0.00000 -0.02588 -0.02633 2.89735 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09407 0.00000 0.00000 -0.00246 -0.00245 -2.09652 D9 2.17997 0.00000 0.00000 -0.00806 -0.00799 2.17197 D10 -2.17997 0.00000 0.00000 0.00806 0.00799 -2.17197 D11 2.00915 0.00000 0.00000 0.00560 0.00554 2.01469 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09407 0.00000 0.00000 0.00246 0.00245 2.09652 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00915 0.00000 0.00000 -0.00560 -0.00554 -2.01469 D16 1.84666 -0.00002 0.00000 -0.02519 -0.02471 1.82195 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80477 -0.00001 0.00000 0.00663 0.00688 -1.79789 D19 -1.11932 0.00000 0.00000 -0.03575 -0.03594 -1.15526 D20 -3.08308 -0.00001 0.00000 -0.01023 -0.01050 -3.09358 D21 0.59606 0.00000 0.00000 -0.08108 -0.08169 0.51437 D22 1.64428 0.00002 0.00000 0.05780 0.05774 1.70202 D23 -0.31949 0.00001 0.00000 0.08331 0.08319 -0.23630 D24 -2.92353 0.00001 0.00000 0.01246 0.01199 -2.91153 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09401 0.00000 0.00000 0.00784 0.00834 2.10235 D27 -2.18001 0.00000 0.00000 0.01169 0.01188 -2.16813 D28 2.18001 0.00000 0.00000 -0.01169 -0.01188 2.16813 D29 -2.00917 0.00000 0.00000 -0.00385 -0.00353 -2.01270 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09401 0.00000 0.00000 -0.00784 -0.00834 -2.10235 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00917 0.00000 0.00000 0.00385 0.00353 2.01270 D34 -1.84698 0.00001 0.00000 0.05446 0.05452 -1.79246 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80482 0.00001 0.00000 -0.01094 -0.01138 1.79344 D37 1.11932 0.00000 0.00000 0.03575 0.03594 1.15526 D38 -1.64428 -0.00002 0.00000 -0.05780 -0.05774 -1.70202 D39 -0.59606 0.00000 0.00000 0.08108 0.08169 -0.51437 D40 2.92353 -0.00001 0.00000 -0.01246 -0.01199 2.91153 D41 3.08308 0.00001 0.00000 0.01023 0.01050 3.09358 D42 0.31949 -0.00001 0.00000 -0.08331 -0.08319 0.23630 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84698 -0.00001 0.00000 -0.05446 -0.05452 1.79246 D45 -1.80482 -0.00001 0.00000 0.01094 0.01138 -1.79344 D46 -1.11921 0.00000 0.00000 -0.04570 -0.04572 -1.16494 D47 0.59589 -0.00001 0.00000 -0.06632 -0.06633 0.52956 D48 -3.08287 0.00000 0.00000 -0.03036 -0.03070 -3.11358 D49 1.64440 0.00002 0.00000 0.04650 0.04694 1.69134 D50 -2.92368 0.00000 0.00000 0.02588 0.02633 -2.89735 D51 -0.31926 0.00001 0.00000 0.06184 0.06196 -0.25731 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84666 0.00002 0.00000 0.02519 0.02471 -1.82195 D54 1.80477 0.00001 0.00000 -0.00663 -0.00688 1.79789 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.109824 0.001800 NO RMS Displacement 0.028605 0.001200 NO Predicted change in Energy=-6.379676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178006 1.226176 1.131581 2 6 0 -0.405881 -0.000392 1.434143 3 6 0 0.178857 -1.223771 1.160256 4 6 0 0.178857 -1.223771 -1.160256 5 6 0 -0.405881 -0.000392 -1.434143 6 6 0 0.178006 1.226176 -1.131581 7 1 0 -0.355137 2.145929 1.354162 8 1 0 -1.474438 -0.003578 1.656637 9 1 0 -1.474438 -0.003578 -1.656637 10 1 0 1.260375 1.314516 -1.129849 11 1 0 -0.355137 2.145929 -1.354162 12 1 0 1.260375 1.314516 1.129849 13 1 0 -0.356271 -2.142147 1.384708 14 1 0 1.260570 -1.316685 1.143774 15 1 0 1.260570 -1.316685 -1.143774 16 1 0 -0.356271 -2.142147 -1.384708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391739 0.000000 3 C 2.450115 1.383325 0.000000 4 C 3.354811 2.927367 2.320511 0.000000 5 C 2.903158 2.868285 2.927367 1.383325 0.000000 6 C 2.263161 2.903158 3.354811 2.450115 1.391739 7 H 1.086153 2.148410 3.417254 4.238198 3.519078 8 H 2.125688 1.091479 2.113918 3.486709 3.270282 9 H 3.466558 3.270282 3.486709 2.113918 1.091479 10 H 2.508663 3.328580 3.585688 2.759258 2.144292 11 H 2.703535 3.519078 4.238198 3.417254 2.148410 12 H 1.085969 2.144292 2.759258 3.585688 3.328580 13 H 3.419814 2.142900 1.086350 2.758010 3.540550 14 H 2.763736 2.143362 1.085821 2.547016 3.339961 15 H 3.579850 3.339961 2.547016 1.085821 2.143362 16 H 4.238250 3.540550 2.758010 1.086350 2.142900 6 7 8 9 10 6 C 0.000000 7 H 2.703535 0.000000 8 H 3.466558 2.442275 0.000000 9 H 2.125688 3.864987 3.313275 0.000000 10 H 1.085969 3.077570 4.120811 3.081246 0.000000 11 H 1.086153 2.708324 3.864987 2.442275 1.830695 12 H 2.508663 1.830695 3.081246 4.120811 2.259699 13 H 4.238250 4.288185 2.428522 3.882468 4.570018 14 H 3.579850 3.826809 3.076938 4.128780 3.477439 15 H 2.763736 4.565073 4.128780 3.076938 2.631238 16 H 3.419814 5.088124 3.882468 2.428522 3.824529 11 12 13 14 15 11 H 0.000000 12 H 3.077570 0.000000 13 H 5.088124 3.824529 0.000000 14 H 4.565073 2.631238 1.831287 0.000000 15 H 3.826809 3.477439 3.112681 2.287548 0.000000 16 H 4.288185 4.570018 2.769416 3.112681 1.831287 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367728 -1.182481 1.131581 2 6 0 0.367728 0.175972 1.434143 3 6 0 -0.686072 1.029249 1.160256 4 6 0 -0.686072 1.029249 -1.160256 5 6 0 0.367728 0.175972 -1.434143 6 6 0 0.367728 -1.182481 -1.131581 7 1 0 1.244438 -1.783785 1.354162 8 1 0 1.331175 0.638134 1.656637 9 1 0 1.331175 0.638134 -1.656637 10 1 0 -0.571590 -1.727466 -1.129849 11 1 0 1.244438 -1.783785 -1.354162 12 1 0 -0.571590 -1.727466 1.129849 13 1 0 -0.597631 2.088473 1.384708 14 1 0 -1.702703 0.648203 1.143774 15 1 0 -1.702703 0.648203 -1.143774 16 1 0 -0.597631 2.088473 -1.384708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4210617 3.4267372 2.2142328 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4539792707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.08D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "boat_opt_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975401 0.000000 0.000000 -0.220437 Ang= -25.47 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542485755 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0102 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 0.001107533 0.001354407 -0.006036141 2 6 -0.002988447 -0.001027548 0.005365094 3 6 0.001119778 -0.001273110 -0.000045615 4 6 0.001119778 -0.001273110 0.000045615 5 6 -0.002988447 -0.001027548 -0.005365094 6 6 0.001107533 0.001354407 0.006036141 7 1 0.000140711 0.000298976 0.000054692 8 1 -0.000285411 0.000540375 -0.001964631 9 1 -0.000285411 0.000540375 0.001964631 10 1 0.000373631 0.000033596 0.000062672 11 1 0.000140711 0.000298976 -0.000054692 12 1 0.000373631 0.000033596 -0.000062672 13 1 0.000076237 -0.000228717 -0.000405699 14 1 0.000455969 0.000302020 -0.001419126 15 1 0.000455969 0.000302020 0.001419126 16 1 0.000076237 -0.000228717 0.000405699 ------------------------------------------------------------------- Cartesian Forces: Max 0.006036141 RMS 0.001916698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002834654 RMS 0.000738634 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04254 0.00197 0.00563 0.00664 0.01035 Eigenvalues --- 0.01241 0.01345 0.01693 0.02300 0.02572 Eigenvalues --- 0.02586 0.02810 0.02824 0.02977 0.03103 Eigenvalues --- 0.04170 0.04581 0.05257 0.05305 0.05356 Eigenvalues --- 0.05924 0.06050 0.06638 0.06814 0.09785 Eigenvalues --- 0.12244 0.12319 0.17670 0.32734 0.33741 Eigenvalues --- 0.37596 0.37737 0.38502 0.38619 0.38735 Eigenvalues --- 0.38799 0.38820 0.38867 0.40190 0.42246 Eigenvalues --- 0.46025 0.54824 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D44 D34 1 -0.53739 0.46600 -0.22987 -0.14886 0.14886 D53 D16 D41 D20 D24 1 -0.14590 0.14590 -0.12848 0.12848 -0.11901 RFO step: Lambda0=2.311852848D-04 Lambda=-1.23849296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02509148 RMS(Int)= 0.00063456 Iteration 2 RMS(Cart)= 0.00053348 RMS(Int)= 0.00034231 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00034231 ClnCor: largest displacement from symmetrization is 7.16D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63001 0.00265 0.00000 0.00211 0.00210 2.63211 R2 4.27675 -0.00283 0.00000 -0.08513 -0.08494 4.19182 R3 2.05253 0.00019 0.00000 0.00133 0.00133 2.05387 R4 2.05218 0.00037 0.00000 0.00147 0.00147 2.05365 R5 2.61411 0.00199 0.00000 0.01747 0.01747 2.63157 R6 2.06260 -0.00012 0.00000 -0.00074 -0.00074 2.06185 R7 4.38513 -0.00006 0.00000 -0.18774 -0.18803 4.19710 R8 2.05290 0.00007 0.00000 0.00099 0.00099 2.05390 R9 2.05190 0.00044 0.00000 0.00178 0.00178 2.05368 R10 2.61411 0.00199 0.00000 0.01747 0.01747 2.63157 R11 2.05190 0.00044 0.00000 0.00178 0.00178 2.05368 R12 2.05290 0.00007 0.00000 0.00099 0.00099 2.05390 R13 2.63001 0.00265 0.00000 0.00211 0.00210 2.63211 R14 2.06260 -0.00012 0.00000 -0.00074 -0.00074 2.06185 R15 2.05218 0.00037 0.00000 0.00147 0.00147 2.05365 R16 2.05253 0.00019 0.00000 0.00133 0.00133 2.05387 R17 4.27021 -0.00099 0.00000 -0.04954 -0.04975 4.22047 R18 4.32284 -0.00063 0.00000 -0.10018 -0.09988 4.22296 A1 1.78994 0.00066 0.00000 0.01221 0.01267 1.80262 A2 2.08957 0.00002 0.00000 0.00120 0.00102 2.09059 A3 2.08310 -0.00028 0.00000 -0.00561 -0.00584 2.07726 A4 1.77718 -0.00051 0.00000 0.00021 0.00015 1.77733 A5 1.56920 0.00045 0.00000 0.00867 0.00857 1.57777 A6 2.00498 -0.00005 0.00000 -0.00622 -0.00623 1.99875 A7 2.16402 -0.00209 0.00000 -0.02685 -0.02753 2.13649 A8 2.04611 0.00039 0.00000 0.00018 -0.00084 2.04527 A9 2.03936 0.00149 0.00000 0.00719 0.00589 2.04525 A10 1.77010 0.00020 0.00000 0.03108 0.03153 1.80164 A11 2.09267 0.00023 0.00000 -0.00140 -0.00200 2.09067 A12 2.09415 -0.00017 0.00000 -0.01586 -0.01660 2.07755 A13 1.77891 -0.00044 0.00000 -0.00044 -0.00066 1.77825 A14 1.55562 -0.00014 0.00000 0.02135 0.02148 1.57709 A15 2.00592 0.00010 0.00000 -0.00684 -0.00716 1.99877 A16 1.77010 0.00020 0.00000 0.03108 0.03153 1.80164 A17 1.55562 -0.00014 0.00000 0.02135 0.02148 1.57709 A18 1.77891 -0.00044 0.00000 -0.00044 -0.00066 1.77825 A19 2.09415 -0.00017 0.00000 -0.01586 -0.01660 2.07755 A20 2.09267 0.00023 0.00000 -0.00140 -0.00200 2.09067 A21 2.00592 0.00010 0.00000 -0.00684 -0.00716 1.99877 A22 2.16402 -0.00209 0.00000 -0.02685 -0.02753 2.13649 A23 2.03936 0.00149 0.00000 0.00719 0.00589 2.04525 A24 2.04611 0.00039 0.00000 0.00018 -0.00084 2.04527 A25 1.78994 0.00066 0.00000 0.01221 0.01267 1.80262 A26 1.56920 0.00045 0.00000 0.00867 0.00857 1.57777 A27 1.77718 -0.00051 0.00000 0.00021 0.00015 1.77733 A28 2.08310 -0.00028 0.00000 -0.00561 -0.00584 2.07726 A29 2.08957 0.00002 0.00000 0.00120 0.00102 2.09059 A30 2.00498 -0.00005 0.00000 -0.00622 -0.00623 1.99875 A31 1.57239 -0.00045 0.00000 -0.00867 -0.00857 1.56382 A32 1.57239 -0.00045 0.00000 -0.00867 -0.00857 1.56382 A33 1.58598 0.00014 0.00000 -0.02135 -0.02148 1.56450 A34 1.58598 0.00014 0.00000 -0.02135 -0.02148 1.56450 D1 1.16494 0.00031 0.00000 -0.03681 -0.03680 1.12813 D2 -1.69134 0.00090 0.00000 0.04232 0.04195 -1.64939 D3 3.11358 0.00014 0.00000 -0.02742 -0.02715 3.08643 D4 0.25731 0.00074 0.00000 0.05171 0.05160 0.30890 D5 -0.52956 -0.00054 0.00000 -0.05269 -0.05270 -0.58226 D6 2.89735 0.00005 0.00000 0.02644 0.02604 2.92340 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09652 0.00008 0.00000 0.00202 0.00204 -2.09449 D9 2.17197 0.00008 0.00000 0.00638 0.00642 2.17839 D10 -2.17197 -0.00008 0.00000 -0.00638 -0.00642 -2.17839 D11 2.01469 0.00000 0.00000 -0.00436 -0.00439 2.01030 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09652 -0.00008 0.00000 -0.00202 -0.00204 2.09449 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01469 0.00000 0.00000 0.00436 0.00439 -2.01030 D16 1.82195 0.00099 0.00000 0.01835 0.01872 1.84067 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.79789 0.00036 0.00000 -0.00370 -0.00353 -1.80142 D19 -1.15526 -0.00005 0.00000 0.02779 0.02762 -1.12765 D20 -3.09358 0.00026 0.00000 0.00737 0.00716 -3.08642 D21 0.51437 -0.00014 0.00000 0.06758 0.06708 0.58146 D22 1.70202 -0.00081 0.00000 -0.05208 -0.05214 1.64988 D23 -0.23630 -0.00049 0.00000 -0.07251 -0.07260 -0.30890 D24 -2.91153 -0.00090 0.00000 -0.01229 -0.01267 -2.92420 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10235 -0.00019 0.00000 -0.00830 -0.00789 2.09446 D27 -2.16813 -0.00015 0.00000 -0.01051 -0.01034 -2.17847 D28 2.16813 0.00015 0.00000 0.01051 0.01034 2.17847 D29 -2.01270 -0.00004 0.00000 0.00221 0.00245 -2.01026 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.10235 0.00019 0.00000 0.00830 0.00789 -2.09446 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01270 0.00004 0.00000 -0.00221 -0.00245 2.01026 D34 -1.79246 -0.00013 0.00000 -0.04680 -0.04673 -1.83919 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.79344 -0.00055 0.00000 0.00901 0.00867 1.80212 D37 1.15526 0.00005 0.00000 -0.02779 -0.02762 1.12765 D38 -1.70202 0.00081 0.00000 0.05208 0.05214 -1.64988 D39 -0.51437 0.00014 0.00000 -0.06758 -0.06708 -0.58146 D40 2.91153 0.00090 0.00000 0.01229 0.01267 2.92420 D41 3.09358 -0.00026 0.00000 -0.00737 -0.00716 3.08642 D42 0.23630 0.00049 0.00000 0.07251 0.07260 0.30890 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.79246 0.00013 0.00000 0.04680 0.04673 1.83919 D45 -1.79344 0.00055 0.00000 -0.00901 -0.00867 -1.80212 D46 -1.16494 -0.00031 0.00000 0.03681 0.03680 -1.12813 D47 0.52956 0.00054 0.00000 0.05269 0.05270 0.58226 D48 -3.11358 -0.00014 0.00000 0.02742 0.02715 -3.08643 D49 1.69134 -0.00090 0.00000 -0.04232 -0.04195 1.64939 D50 -2.89735 -0.00005 0.00000 -0.02644 -0.02604 -2.92340 D51 -0.25731 -0.00074 0.00000 -0.05171 -0.05160 -0.30890 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.82195 -0.00099 0.00000 -0.01835 -0.01872 -1.84067 D54 1.79789 -0.00036 0.00000 0.00370 0.00353 1.80142 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002835 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.095132 0.001800 NO RMS Displacement 0.024970 0.001200 NO Predicted change in Energy=-5.709265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177087 1.220491 1.109107 2 6 0 -0.412827 -0.000012 1.429118 3 6 0 0.177146 -1.220531 1.110504 4 6 0 0.177146 -1.220531 -1.110504 5 6 0 -0.412827 -0.000012 -1.429118 6 6 0 0.177087 1.220491 -1.109107 7 1 0 -0.344970 2.147335 1.331993 8 1 0 -1.487474 0.000005 1.617808 9 1 0 -1.487474 0.000005 -1.617808 10 1 0 1.260877 1.300253 -1.116687 11 1 0 -0.344970 2.147335 -1.331993 12 1 0 1.260877 1.300253 1.116687 13 1 0 -0.344718 -2.147267 1.334366 14 1 0 1.260960 -1.300225 1.117348 15 1 0 1.260960 -1.300225 -1.117348 16 1 0 -0.344718 -2.147267 -1.334366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392851 0.000000 3 C 2.441023 1.392569 0.000000 4 C 3.299282 2.878787 2.221008 0.000000 5 C 2.877536 2.858236 2.878787 1.392569 0.000000 6 C 2.218214 2.877536 3.299282 2.441023 1.392851 7 H 1.086859 2.150613 3.415287 4.192961 3.498491 8 H 2.125824 1.091086 2.125565 3.421163 3.230886 9 H 3.420002 3.230886 3.421163 2.125565 1.091086 10 H 2.476918 3.312567 3.534007 2.743878 2.142333 11 H 2.662809 3.498491 4.192961 3.415287 2.150613 12 H 1.086747 2.142333 2.743878 3.534007 3.312567 13 H 3.415380 2.150424 1.086875 2.666191 3.500313 14 H 2.743877 2.142270 1.086762 2.478776 3.313096 15 H 3.533539 3.313096 2.478776 1.086762 2.142270 16 H 4.193405 3.500313 2.666191 1.086875 2.150424 6 7 8 9 10 6 C 0.000000 7 H 2.662809 0.000000 8 H 3.420002 2.449088 0.000000 9 H 2.125824 3.823305 3.235616 0.000000 10 H 1.086747 3.048332 4.089198 3.081428 0.000000 11 H 1.086859 2.663985 3.823305 2.449088 1.828292 12 H 2.476918 1.828292 3.081428 4.089198 2.233374 13 H 4.193405 4.294603 2.448880 3.825181 4.524488 14 H 3.533539 3.809299 3.081388 4.089691 3.428323 15 H 2.743877 4.523711 4.089691 3.081388 2.600478 16 H 3.415380 5.055006 3.825181 2.448880 3.809293 11 12 13 14 15 11 H 0.000000 12 H 3.048332 0.000000 13 H 5.055006 3.809293 0.000000 14 H 4.523711 2.600478 1.828327 0.000000 15 H 3.809299 3.428323 3.050670 2.234696 0.000000 16 H 4.294603 4.524488 2.668733 3.050670 1.828327 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177416 -1.220496 1.109107 2 6 0 0.412528 -0.000007 1.429118 3 6 0 -0.177416 1.220526 1.110504 4 6 0 -0.177416 1.220526 -1.110504 5 6 0 0.412528 -0.000007 -1.429118 6 6 0 -0.177416 -1.220496 -1.109107 7 1 0 0.344620 -2.147353 1.331993 8 1 0 1.487174 -0.000050 1.617808 9 1 0 1.487174 -0.000050 -1.617808 10 1 0 -1.261208 -1.300232 -1.116687 11 1 0 0.344620 -2.147353 -1.331993 12 1 0 -1.261208 -1.300232 1.116687 13 1 0 0.344470 2.147250 1.334366 14 1 0 -1.261229 1.300247 1.117348 15 1 0 -1.261229 1.300247 -1.117348 16 1 0 0.344470 2.147250 -1.334366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391900 3.5453684 2.2712210 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8845083777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "boat_opt_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975401 0.000000 0.000000 0.220436 Ang= 25.47 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543081037 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0102 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 -0.000066373 -0.000007035 -0.000592810 2 6 0.000137884 -0.000107686 0.000492476 3 6 -0.000090153 0.000100610 -0.000260358 4 6 -0.000090153 0.000100610 0.000260358 5 6 0.000137884 -0.000107686 -0.000492476 6 6 -0.000066373 -0.000007035 0.000592810 7 1 0.000017422 0.000016132 0.000038138 8 1 -0.000030165 0.000003129 -0.000178604 9 1 -0.000030165 0.000003129 0.000178604 10 1 0.000017982 0.000003026 0.000046813 11 1 0.000017422 0.000016132 -0.000038138 12 1 0.000017982 0.000003026 -0.000046813 13 1 0.000004611 -0.000014860 -0.000031661 14 1 0.000008793 0.000006684 -0.000114912 15 1 0.000008793 0.000006684 0.000114912 16 1 0.000004611 -0.000014860 0.000031661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592810 RMS 0.000178768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273379 RMS 0.000048565 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03996 0.00197 0.00563 0.00602 0.01037 Eigenvalues --- 0.01241 0.01427 0.01616 0.02302 0.02573 Eigenvalues --- 0.02613 0.02812 0.02825 0.02988 0.03104 Eigenvalues --- 0.04172 0.04583 0.05258 0.05342 0.05375 Eigenvalues --- 0.05962 0.06100 0.06733 0.06818 0.09798 Eigenvalues --- 0.12320 0.12378 0.17691 0.32739 0.33749 Eigenvalues --- 0.37597 0.37721 0.38519 0.38609 0.38735 Eigenvalues --- 0.38801 0.38820 0.38872 0.40196 0.42248 Eigenvalues --- 0.46034 0.54721 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D53 D16 1 -0.53840 0.47395 -0.23260 -0.14790 0.14790 D44 D34 D41 D20 D42 1 -0.14283 0.14283 -0.12667 0.12667 -0.11045 RFO step: Lambda0=7.756607061D-07 Lambda=-2.69596278D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393213 RMS(Int)= 0.00001463 Iteration 2 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000845 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000845 ClnCor: largest displacement from symmetrization is 5.09D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63211 0.00004 0.00000 0.00042 0.00042 2.63253 R2 4.19182 -0.00027 0.00000 -0.02220 -0.02220 4.16962 R3 2.05387 0.00001 0.00000 0.00026 0.00026 2.05413 R4 2.05365 0.00002 0.00000 0.00020 0.00020 2.05386 R5 2.63157 -0.00009 0.00000 0.00153 0.00153 2.63310 R6 2.06185 0.00000 0.00000 0.00006 0.00006 2.06192 R7 4.19710 -0.00016 0.00000 -0.03284 -0.03285 4.16425 R8 2.05390 0.00000 0.00000 0.00021 0.00021 2.05411 R9 2.05368 0.00001 0.00000 0.00017 0.00017 2.05385 R10 2.63157 -0.00009 0.00000 0.00153 0.00153 2.63310 R11 2.05368 0.00001 0.00000 0.00017 0.00017 2.05385 R12 2.05390 0.00000 0.00000 0.00021 0.00021 2.05411 R13 2.63211 0.00004 0.00000 0.00042 0.00042 2.63253 R14 2.06185 0.00000 0.00000 0.00006 0.00006 2.06192 R15 2.05365 0.00002 0.00000 0.00020 0.00020 2.05386 R16 2.05387 0.00001 0.00000 0.00026 0.00026 2.05413 R17 4.22047 -0.00013 0.00000 -0.01517 -0.01517 4.20530 R18 4.22296 -0.00013 0.00000 -0.02068 -0.02068 4.20228 A1 1.80262 0.00003 0.00000 0.00371 0.00372 1.80634 A2 2.09059 0.00000 0.00000 -0.00100 -0.00102 2.08957 A3 2.07726 -0.00002 0.00000 -0.00125 -0.00126 2.07600 A4 1.77733 -0.00001 0.00000 0.00216 0.00216 1.77950 A5 1.57777 0.00003 0.00000 0.00171 0.00171 1.57948 A6 1.99875 -0.00001 0.00000 -0.00168 -0.00169 1.99706 A7 2.13649 -0.00005 0.00000 -0.00272 -0.00274 2.13375 A8 2.04527 0.00001 0.00000 -0.00068 -0.00071 2.04456 A9 2.04525 0.00001 0.00000 -0.00056 -0.00058 2.04467 A10 1.80164 0.00002 0.00000 0.00569 0.00570 1.80733 A11 2.09067 0.00001 0.00000 -0.00123 -0.00125 2.08942 A12 2.07755 -0.00001 0.00000 -0.00204 -0.00207 2.07548 A13 1.77825 -0.00003 0.00000 0.00113 0.00113 1.77938 A14 1.57709 0.00001 0.00000 0.00296 0.00296 1.58006 A15 1.99877 0.00000 0.00000 -0.00179 -0.00180 1.99696 A16 1.80164 0.00002 0.00000 0.00569 0.00570 1.80733 A17 1.57709 0.00001 0.00000 0.00296 0.00296 1.58006 A18 1.77825 -0.00003 0.00000 0.00113 0.00113 1.77938 A19 2.07755 -0.00001 0.00000 -0.00204 -0.00207 2.07548 A20 2.09067 0.00001 0.00000 -0.00123 -0.00125 2.08942 A21 1.99877 0.00000 0.00000 -0.00179 -0.00180 1.99696 A22 2.13649 -0.00005 0.00000 -0.00272 -0.00274 2.13375 A23 2.04525 0.00001 0.00000 -0.00056 -0.00058 2.04467 A24 2.04527 0.00001 0.00000 -0.00068 -0.00071 2.04456 A25 1.80262 0.00003 0.00000 0.00371 0.00372 1.80634 A26 1.57777 0.00003 0.00000 0.00171 0.00171 1.57948 A27 1.77733 -0.00001 0.00000 0.00216 0.00216 1.77950 A28 2.07726 -0.00002 0.00000 -0.00125 -0.00126 2.07600 A29 2.09059 0.00000 0.00000 -0.00100 -0.00102 2.08957 A30 1.99875 -0.00001 0.00000 -0.00168 -0.00169 1.99706 A31 1.56382 -0.00003 0.00000 -0.00171 -0.00171 1.56211 A32 1.56382 -0.00003 0.00000 -0.00171 -0.00171 1.56211 A33 1.56450 -0.00001 0.00000 -0.00296 -0.00296 1.56154 A34 1.56450 -0.00001 0.00000 -0.00296 -0.00296 1.56154 D1 1.12813 -0.00003 0.00000 -0.00896 -0.00895 1.11918 D2 -1.64939 0.00007 0.00000 0.00348 0.00348 -1.64591 D3 3.08643 -0.00001 0.00000 -0.00409 -0.00409 3.08234 D4 0.30890 0.00008 0.00000 0.00835 0.00834 0.31725 D5 -0.58226 -0.00008 0.00000 -0.01279 -0.01279 -0.59505 D6 2.92340 0.00002 0.00000 -0.00036 -0.00036 2.92304 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09449 0.00001 0.00000 0.00029 0.00029 -2.09420 D9 2.17839 0.00001 0.00000 0.00138 0.00138 2.17978 D10 -2.17839 -0.00001 0.00000 -0.00138 -0.00138 -2.17978 D11 2.01030 0.00000 0.00000 -0.00109 -0.00110 2.00921 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09449 -0.00001 0.00000 -0.00029 -0.00029 2.09420 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01030 0.00000 0.00000 0.00109 0.00110 -2.00921 D16 1.84067 0.00006 0.00000 0.00507 0.00507 1.84574 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80142 -0.00001 0.00000 -0.00300 -0.00300 -1.80442 D19 -1.12765 0.00003 0.00000 0.00797 0.00797 -1.11967 D20 -3.08642 0.00005 0.00000 0.00310 0.00310 -3.08333 D21 0.58146 0.00005 0.00000 0.01422 0.01421 0.59566 D22 1.64988 -0.00007 0.00000 -0.00449 -0.00448 1.64540 D23 -0.30890 -0.00005 0.00000 -0.00936 -0.00936 -0.31826 D24 -2.92420 -0.00005 0.00000 0.00176 0.00175 -2.92245 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09446 -0.00001 0.00000 -0.00049 -0.00049 2.09397 D27 -2.17847 -0.00001 0.00000 -0.00152 -0.00152 -2.17999 D28 2.17847 0.00001 0.00000 0.00152 0.00152 2.17999 D29 -2.01026 0.00000 0.00000 0.00102 0.00103 -2.00923 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09446 0.00001 0.00000 0.00049 0.00049 -2.09397 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01026 0.00000 0.00000 -0.00102 -0.00103 2.00923 D34 -1.83919 -0.00003 0.00000 -0.00795 -0.00795 -1.84714 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80212 -0.00003 0.00000 0.00243 0.00243 1.80454 D37 1.12765 -0.00003 0.00000 -0.00797 -0.00797 1.11967 D38 -1.64988 0.00007 0.00000 0.00449 0.00448 -1.64540 D39 -0.58146 -0.00005 0.00000 -0.01422 -0.01421 -0.59566 D40 2.92420 0.00005 0.00000 -0.00176 -0.00175 2.92245 D41 3.08642 -0.00005 0.00000 -0.00310 -0.00310 3.08333 D42 0.30890 0.00005 0.00000 0.00936 0.00936 0.31826 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.83919 0.00003 0.00000 0.00795 0.00795 1.84714 D45 -1.80212 0.00003 0.00000 -0.00243 -0.00243 -1.80454 D46 -1.12813 0.00003 0.00000 0.00896 0.00895 -1.11918 D47 0.58226 0.00008 0.00000 0.01279 0.01279 0.59505 D48 -3.08643 0.00001 0.00000 0.00409 0.00409 -3.08234 D49 1.64939 -0.00007 0.00000 -0.00348 -0.00348 1.64591 D50 -2.92340 -0.00002 0.00000 0.00036 0.00036 -2.92304 D51 -0.30890 -0.00008 0.00000 -0.00835 -0.00834 -0.31725 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84067 -0.00006 0.00000 -0.00507 -0.00507 -1.84574 D54 1.80142 0.00001 0.00000 0.00300 0.00300 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.016424 0.001800 NO RMS Displacement 0.003933 0.001200 NO Predicted change in Energy=-1.314795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176617 1.220034 1.103233 2 6 0 -0.411963 -0.000023 1.428332 3 6 0 0.176608 -1.220052 1.101813 4 6 0 0.176608 -1.220052 -1.101813 5 6 0 -0.411963 -0.000023 -1.428332 6 6 0 0.176617 1.220034 -1.103233 7 1 0 -0.344676 2.146910 1.328446 8 1 0 -1.486935 -0.000003 1.615358 9 1 0 -1.486935 -0.000003 -1.615358 10 1 0 1.260463 1.300296 -1.112673 11 1 0 -0.344676 2.146910 -1.328446 12 1 0 1.260463 1.300296 1.112673 13 1 0 -0.344497 -2.147050 1.326896 14 1 0 1.260463 -1.300064 1.111877 15 1 0 1.260463 -1.300064 -1.111877 16 1 0 -0.344497 -2.147050 -1.326896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393074 0.000000 3 C 2.440086 1.393378 0.000000 4 C 3.288806 2.869933 2.203625 0.000000 5 C 2.871200 2.856663 2.869933 1.393378 0.000000 6 C 2.206466 2.871200 3.288806 2.440086 1.393074 7 H 1.086999 2.150309 3.414606 4.185012 3.494806 8 H 2.125598 1.091120 2.125941 3.411585 3.227942 9 H 3.412717 3.227942 3.411585 2.125941 1.091120 10 H 2.468077 3.308255 3.525740 2.743541 2.141841 11 H 2.654036 3.494806 4.185012 3.414606 2.150309 12 H 1.086855 2.141841 2.743541 3.525740 3.308255 13 H 3.414504 2.150480 1.086986 2.651321 3.493645 14 H 2.743299 2.141789 1.086851 2.466083 3.307533 15 H 3.525951 3.307533 2.466083 1.086851 2.141789 16 H 4.185014 3.493645 2.651321 1.086986 2.150480 6 7 8 9 10 6 C 0.000000 7 H 2.654036 0.000000 8 H 3.412717 2.448736 0.000000 9 H 2.125598 3.818373 3.230717 0.000000 10 H 1.086855 3.041757 4.084254 3.080855 0.000000 11 H 1.086999 2.656891 3.818373 2.448736 1.827507 12 H 2.468077 1.827507 3.080855 4.084254 2.225347 13 H 4.185014 4.293960 2.449119 3.817307 4.517919 14 H 3.525951 3.808544 3.080885 4.083646 3.422060 15 H 2.743299 4.518105 4.083646 3.080885 2.600361 16 H 3.414504 5.048656 3.817307 2.449119 3.808672 11 12 13 14 15 11 H 0.000000 12 H 3.041757 0.000000 13 H 5.048656 3.808672 0.000000 14 H 4.518105 2.600361 1.827435 0.000000 15 H 3.808544 3.422060 3.039884 2.223753 0.000000 16 H 4.293960 4.517919 2.653792 3.039884 1.827435 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176944 -1.220042 1.103233 2 6 0 0.411633 0.000018 1.428332 3 6 0 -0.176944 1.220044 1.101813 4 6 0 -0.176944 1.220044 -1.101813 5 6 0 0.411633 0.000018 -1.428332 6 6 0 -0.176944 -1.220042 -1.103233 7 1 0 0.344353 -2.146915 1.328446 8 1 0 1.486604 0.000001 1.615358 9 1 0 1.486604 0.000001 -1.615358 10 1 0 -1.260789 -1.300308 -1.112673 11 1 0 0.344353 -2.146915 -1.328446 12 1 0 -1.260789 -1.300308 1.112673 13 1 0 0.344158 2.147044 1.326896 14 1 0 -1.260799 1.300053 1.111877 15 1 0 -1.260799 1.300053 -1.111877 16 1 0 0.344158 2.147044 -1.326896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429099 3.5698922 2.2815357 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1841221952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "boat_opt_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.543093122 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0102 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 -0.000004691 0.000002348 0.000188384 2 6 -0.000040405 0.000123637 0.000037774 3 6 0.000048107 -0.000092803 -0.000125628 4 6 0.000048107 -0.000092803 0.000125628 5 6 -0.000040405 0.000123637 -0.000037774 6 6 -0.000004691 0.000002348 -0.000188384 7 1 0.000007324 -0.000005678 0.000002457 8 1 -0.000007785 -0.000009235 -0.000018533 9 1 -0.000007785 -0.000009235 0.000018533 10 1 -0.000008361 -0.000005532 0.000021792 11 1 0.000007324 -0.000005678 -0.000002457 12 1 -0.000008361 -0.000005532 -0.000021792 13 1 0.000008981 0.000000085 0.000034429 14 1 -0.000003170 -0.000012822 0.000051741 15 1 -0.000003170 -0.000012822 -0.000051741 16 1 0.000008981 0.000000085 -0.000034429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188384 RMS 0.000059807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125262 RMS 0.000022862 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03229 0.00197 0.00563 0.00625 0.00709 Eigenvalues --- 0.01241 0.01435 0.01729 0.02302 0.02524 Eigenvalues --- 0.02573 0.02812 0.02825 0.02943 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05289 0.05355 Eigenvalues --- 0.05909 0.06039 0.06622 0.06818 0.09798 Eigenvalues --- 0.12324 0.12378 0.17670 0.32740 0.33749 Eigenvalues --- 0.37597 0.37710 0.38519 0.38603 0.38735 Eigenvalues --- 0.38803 0.38820 0.38869 0.40212 0.42248 Eigenvalues --- 0.46034 0.54568 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D44 D34 1 -0.51606 0.50907 -0.17830 -0.15631 0.15631 D53 D16 D21 D39 D42 1 -0.14852 0.14852 -0.11636 0.11636 -0.11102 RFO step: Lambda0=6.697087592D-07 Lambda=-5.83651884D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068045 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00002 0.00000 0.00029 0.00029 2.63282 R2 4.16962 0.00012 0.00000 0.00063 0.00063 4.17024 R3 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05410 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63310 0.00013 0.00000 -0.00027 -0.00027 2.63283 R6 2.06192 0.00000 0.00000 0.00001 0.00001 2.06193 R7 4.16425 -0.00002 0.00000 0.00598 0.00598 4.17023 R8 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R9 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R10 2.63310 0.00013 0.00000 -0.00027 -0.00027 2.63283 R11 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 R12 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R13 2.63253 -0.00002 0.00000 0.00029 0.00029 2.63282 R14 2.06192 0.00000 0.00000 0.00001 0.00001 2.06193 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05413 -0.00001 0.00000 -0.00003 -0.00003 2.05410 R17 4.20530 0.00003 0.00000 0.00130 0.00130 4.20659 R18 4.20228 0.00002 0.00000 0.00430 0.00430 4.20659 A1 1.80634 -0.00001 0.00000 -0.00002 -0.00001 1.80632 A2 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A3 2.07600 0.00001 0.00000 -0.00011 -0.00011 2.07589 A4 1.77950 0.00001 0.00000 -0.00007 -0.00007 1.77942 A5 1.57948 -0.00002 0.00000 0.00016 0.00016 1.57965 A6 1.99706 0.00000 0.00000 0.00006 0.00006 1.99712 A7 2.13375 0.00001 0.00000 0.00025 0.00025 2.13400 A8 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A9 2.04467 -0.00001 0.00000 -0.00006 -0.00006 2.04461 A10 1.80733 0.00001 0.00000 -0.00101 -0.00101 1.80632 A11 2.08942 -0.00001 0.00000 0.00017 0.00017 2.08959 A12 2.07548 0.00000 0.00000 0.00039 0.00039 2.07588 A13 1.77938 0.00001 0.00000 0.00007 0.00007 1.77945 A14 1.58006 0.00001 0.00000 -0.00041 -0.00041 1.57965 A15 1.99696 -0.00001 0.00000 0.00016 0.00016 1.99712 A16 1.80733 0.00001 0.00000 -0.00101 -0.00101 1.80632 A17 1.58006 0.00001 0.00000 -0.00041 -0.00041 1.57965 A18 1.77938 0.00001 0.00000 0.00007 0.00007 1.77945 A19 2.07548 0.00000 0.00000 0.00039 0.00039 2.07588 A20 2.08942 -0.00001 0.00000 0.00017 0.00017 2.08959 A21 1.99696 -0.00001 0.00000 0.00016 0.00016 1.99712 A22 2.13375 0.00001 0.00000 0.00025 0.00025 2.13400 A23 2.04467 -0.00001 0.00000 -0.00006 -0.00006 2.04461 A24 2.04456 0.00000 0.00000 0.00004 0.00004 2.04459 A25 1.80634 -0.00001 0.00000 -0.00002 -0.00001 1.80632 A26 1.57948 -0.00002 0.00000 0.00016 0.00016 1.57965 A27 1.77950 0.00001 0.00000 -0.00007 -0.00007 1.77942 A28 2.07600 0.00001 0.00000 -0.00011 -0.00011 2.07589 A29 2.08957 0.00000 0.00000 0.00002 0.00002 2.08959 A30 1.99706 0.00000 0.00000 0.00006 0.00006 1.99712 A31 1.56211 0.00002 0.00000 -0.00016 -0.00016 1.56195 A32 1.56211 0.00002 0.00000 -0.00016 -0.00016 1.56195 A33 1.56154 -0.00001 0.00000 0.00041 0.00041 1.56195 A34 1.56154 -0.00001 0.00000 0.00041 0.00041 1.56195 D1 1.11918 -0.00001 0.00000 0.00120 0.00120 1.12038 D2 -1.64591 0.00000 0.00000 0.00055 0.00054 -1.64537 D3 3.08234 0.00000 0.00000 0.00110 0.00110 3.08344 D4 0.31725 0.00000 0.00000 0.00045 0.00045 0.31770 D5 -0.59505 0.00002 0.00000 0.00105 0.00105 -0.59400 D6 2.92304 0.00003 0.00000 0.00040 0.00040 2.92344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09420 0.00000 0.00000 0.00007 0.00007 -2.09413 D9 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D10 -2.17978 0.00000 0.00000 0.00002 0.00002 -2.17976 D11 2.00921 0.00000 0.00000 0.00009 0.00009 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09420 0.00000 0.00000 -0.00007 -0.00007 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00921 0.00000 0.00000 -0.00009 -0.00009 -2.00929 D16 1.84574 -0.00002 0.00000 0.00006 0.00006 1.84580 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80442 0.00000 0.00000 0.00000 0.00000 -1.80442 D19 -1.11967 0.00000 0.00000 -0.00070 -0.00070 -1.12038 D20 -3.08333 -0.00002 0.00000 -0.00015 -0.00015 -3.08348 D21 0.59566 0.00001 0.00000 -0.00166 -0.00166 0.59400 D22 1.64540 0.00000 0.00000 -0.00003 -0.00003 1.64536 D23 -0.31826 -0.00002 0.00000 0.00052 0.00052 -0.31774 D24 -2.92245 0.00001 0.00000 -0.00099 -0.00099 -2.92344 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09397 0.00001 0.00000 0.00014 0.00014 2.09412 D27 -2.17999 0.00000 0.00000 0.00021 0.00021 -2.17977 D28 2.17999 0.00000 0.00000 -0.00021 -0.00021 2.17977 D29 -2.00923 0.00000 0.00000 -0.00007 -0.00007 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09397 -0.00001 0.00000 -0.00014 -0.00014 -2.09412 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00923 0.00000 0.00000 0.00007 0.00007 2.00930 D34 -1.84714 -0.00001 0.00000 0.00134 0.00134 -1.84580 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80454 0.00002 0.00000 -0.00010 -0.00010 1.80445 D37 1.11967 0.00000 0.00000 0.00070 0.00070 1.12038 D38 -1.64540 0.00000 0.00000 0.00003 0.00003 -1.64536 D39 -0.59566 -0.00001 0.00000 0.00166 0.00166 -0.59400 D40 2.92245 -0.00001 0.00000 0.00099 0.00099 2.92344 D41 3.08333 0.00002 0.00000 0.00015 0.00015 3.08348 D42 0.31826 0.00002 0.00000 -0.00052 -0.00052 0.31774 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84714 0.00001 0.00000 -0.00134 -0.00134 1.84580 D45 -1.80454 -0.00002 0.00000 0.00010 0.00010 -1.80445 D46 -1.11918 0.00001 0.00000 -0.00120 -0.00120 -1.12038 D47 0.59505 -0.00002 0.00000 -0.00105 -0.00105 0.59400 D48 -3.08234 0.00000 0.00000 -0.00110 -0.00110 -3.08344 D49 1.64591 0.00000 0.00000 -0.00055 -0.00054 1.64537 D50 -2.92304 -0.00003 0.00000 -0.00040 -0.00040 -2.92344 D51 -0.31725 0.00000 0.00000 -0.00045 -0.00045 -0.31770 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84574 0.00002 0.00000 -0.00006 -0.00006 -1.84580 D54 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003131 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy= 4.303545D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176638 1.220139 1.103399 2 6 0 -0.412113 -0.000010 1.428513 3 6 0 0.176717 -1.220124 1.103395 4 6 0 0.176717 -1.220124 -1.103395 5 6 0 -0.412113 -0.000010 -1.428513 6 6 0 0.176638 1.220139 -1.103399 7 1 0 -0.344594 2.147048 1.328530 8 1 0 -1.487178 -0.000035 1.615028 9 1 0 -1.487178 -0.000035 -1.615028 10 1 0 1.260484 1.300234 -1.113017 11 1 0 -0.344594 2.147048 -1.328530 12 1 0 1.260484 1.300234 1.113017 13 1 0 -0.344442 -2.147068 1.328553 14 1 0 1.260570 -1.300136 1.113015 15 1 0 1.260570 -1.300136 -1.113015 16 1 0 -0.344442 -2.147068 -1.328553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440264 1.393235 0.000000 4 C 3.290111 2.871578 2.206791 0.000000 5 C 2.871580 2.857027 2.871578 1.393235 0.000000 6 C 2.206798 2.871580 3.290111 2.440264 1.393230 7 H 1.086981 2.150445 3.414719 4.186153 3.495097 8 H 2.125763 1.091124 2.125777 3.412768 3.227833 9 H 3.412763 3.227833 3.412768 2.125777 1.091124 10 H 2.468529 3.308714 3.526931 2.743511 2.141904 11 H 2.654265 3.495097 4.186153 3.414719 2.150445 12 H 1.086845 2.141904 2.743511 3.526931 3.308714 13 H 3.414718 2.150449 1.086981 2.654280 3.495119 14 H 2.743499 2.141900 1.086845 2.468525 3.308710 15 H 3.526923 3.308710 2.468525 1.086845 2.141900 16 H 4.186167 3.495119 2.654280 1.086981 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654265 0.000000 8 H 3.412763 2.448989 0.000000 9 H 2.125763 3.818376 3.230055 0.000000 10 H 1.086845 3.042124 4.084430 3.080967 0.000000 11 H 1.086981 2.657060 3.818376 2.448989 1.827516 12 H 2.468529 1.827516 3.080967 4.084430 2.226033 13 H 4.186167 4.294116 2.449012 3.818411 4.518954 14 H 3.526923 3.808684 3.080973 4.084433 3.423031 15 H 2.743499 4.518935 4.084433 3.080973 2.600370 16 H 3.414718 5.049705 3.818411 2.449012 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042124 0.000000 13 H 5.049705 3.808692 0.000000 14 H 4.518935 2.600370 1.827516 0.000000 15 H 3.808684 3.423031 3.042140 2.226030 0.000000 16 H 4.294116 4.518954 2.657106 3.042140 1.827516 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103395 4 6 0 -0.177012 1.220133 -1.103395 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113017 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422166 3.5667488 2.2801912 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1421151050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "boat_opt_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0102 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 -0.000001736 -0.000002008 0.000002209 2 6 0.000005690 -0.000000542 -0.000002793 3 6 -0.000001893 0.000004208 0.000001793 4 6 -0.000001893 0.000004208 -0.000001793 5 6 0.000005690 -0.000000542 0.000002793 6 6 -0.000001736 -0.000002008 -0.000002209 7 1 0.000000038 -0.000001057 -0.000000188 8 1 0.000000541 -0.000001014 -0.000001193 9 1 0.000000541 -0.000001014 0.000001193 10 1 -0.000000983 -0.000000726 0.000001419 11 1 0.000000038 -0.000001057 0.000000188 12 1 -0.000000983 -0.000000726 -0.000001419 13 1 -0.000000343 0.000000975 -0.000001260 14 1 -0.000001314 0.000000163 -0.000001211 15 1 -0.000001314 0.000000163 0.000001211 16 1 -0.000000343 0.000000975 0.000001260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005690 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006699 RMS 0.000001276 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03377 0.00197 0.00563 0.00634 0.00784 Eigenvalues --- 0.01241 0.01472 0.01682 0.02302 0.02470 Eigenvalues --- 0.02573 0.02812 0.02825 0.02916 0.03104 Eigenvalues --- 0.04172 0.04584 0.05258 0.05288 0.05354 Eigenvalues --- 0.05878 0.06028 0.06621 0.06818 0.09798 Eigenvalues --- 0.12323 0.12378 0.17554 0.32740 0.33749 Eigenvalues --- 0.37597 0.37684 0.38511 0.38572 0.38735 Eigenvalues --- 0.38804 0.38820 0.38870 0.40228 0.42248 Eigenvalues --- 0.46034 0.54290 Eigenvectors required to have negative eigenvalues: R2 R7 R17 D44 D34 1 -0.53047 0.49225 -0.18673 -0.15320 0.15320 D53 D16 D24 D40 D21 1 -0.15093 0.15093 -0.11413 0.11413 -0.11367 RFO step: Lambda0=1.621742324D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.40D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R2 4.17024 0.00000 0.00000 -0.00002 -0.00002 4.17023 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R5 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63282 R6 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R7 4.17023 0.00000 0.00000 -0.00002 -0.00002 4.17021 R8 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R9 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R10 2.63283 -0.00001 0.00000 -0.00001 -0.00001 2.63282 R11 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R12 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63282 R14 2.06193 0.00000 0.00000 0.00000 0.00000 2.06192 R15 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R16 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R17 4.20659 0.00000 0.00000 -0.00005 -0.00005 4.20655 R18 4.20659 0.00000 0.00000 -0.00009 -0.00009 4.20650 A1 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A2 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57964 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99712 A7 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A8 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A9 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04460 A10 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07588 A13 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77943 A14 1.57965 0.00000 0.00000 -0.00002 -0.00002 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57965 0.00000 0.00000 -0.00002 -0.00002 1.57963 A18 1.77945 0.00000 0.00000 -0.00002 -0.00002 1.77943 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07588 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A23 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04460 A24 2.04459 0.00000 0.00000 0.00000 0.00000 2.04459 A25 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A26 1.57965 0.00000 0.00000 -0.00001 -0.00001 1.57964 A27 1.77942 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99712 A31 1.56195 0.00000 0.00000 0.00001 0.00001 1.56195 A32 1.56195 0.00000 0.00000 0.00001 0.00001 1.56195 A33 1.56195 0.00000 0.00000 0.00002 0.00002 1.56196 A34 1.56195 0.00000 0.00000 0.00002 0.00002 1.56196 D1 1.12038 0.00000 0.00000 0.00000 0.00000 1.12037 D2 -1.64537 0.00000 0.00000 0.00001 0.00001 -1.64536 D3 3.08344 0.00000 0.00000 -0.00001 -0.00001 3.08344 D4 0.31770 0.00000 0.00000 0.00000 0.00000 0.31770 D5 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59400 D6 2.92344 0.00000 0.00000 0.00002 0.00002 2.92346 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84580 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80442 0.00000 0.00000 0.00001 0.00001 -1.80441 D19 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D20 -3.08348 0.00000 0.00000 0.00003 0.00003 -3.08345 D21 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59399 D22 1.64536 0.00000 0.00000 -0.00001 -0.00001 1.64536 D23 -0.31774 0.00000 0.00000 0.00002 0.00002 -0.31772 D24 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09412 0.00000 0.00000 0.00001 0.00001 2.09412 D27 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D28 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D29 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09412 0.00000 0.00000 -0.00001 -0.00001 -2.09412 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D34 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84580 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 D37 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D38 -1.64536 0.00000 0.00000 0.00001 0.00001 -1.64536 D39 -0.59400 0.00000 0.00000 0.00001 0.00001 -0.59399 D40 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D41 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D42 0.31774 0.00000 0.00000 -0.00002 -0.00002 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84580 0.00000 0.00000 -0.00001 -0.00001 1.84580 D45 -1.80445 0.00000 0.00000 0.00003 0.00003 -1.80442 D46 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12037 D47 0.59400 0.00000 0.00000 -0.00001 -0.00001 0.59400 D48 -3.08344 0.00000 0.00000 0.00001 0.00001 -3.08344 D49 1.64537 0.00000 0.00000 -0.00001 -0.00001 1.64536 D50 -2.92344 0.00000 0.00000 -0.00002 -0.00002 -2.92346 D51 -0.31770 0.00000 0.00000 0.00000 0.00000 -0.31770 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84580 0.00000 0.00000 0.00001 0.00001 -1.84580 D54 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80441 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-3.630903D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2068 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.226 -DE/DX = 0.0 ! ! R18 R(14,15) 2.226 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4946 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7248 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9534 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.507 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2692 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1466 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1475 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4947 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9389 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9548 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5071 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4264 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4947 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5071 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9548 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9389 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4264 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2692 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1475 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1466 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4946 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.507 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9534 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7248 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4264 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.493 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.493 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4929 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4929 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1929 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2727 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6684 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2028 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0339 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5006 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9848 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1241 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1241 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7567 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3857 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6703 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0338 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2725 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2049 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5009 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.984 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8918 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8918 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1242 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.984 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1242 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7568 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3873 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2725 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0338 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5009 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6703 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2049 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7568 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3873 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1929 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0339 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6684 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2727 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5006 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2028 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7567 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3857 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176638 1.220139 1.103399 2 6 0 -0.412113 -0.000010 1.428513 3 6 0 0.176717 -1.220124 1.103395 4 6 0 0.176717 -1.220124 -1.103395 5 6 0 -0.412113 -0.000010 -1.428513 6 6 0 0.176638 1.220139 -1.103399 7 1 0 -0.344594 2.147048 1.328530 8 1 0 -1.487178 -0.000035 1.615028 9 1 0 -1.487178 -0.000035 -1.615028 10 1 0 1.260484 1.300234 -1.113017 11 1 0 -0.344594 2.147048 -1.328530 12 1 0 1.260484 1.300234 1.113017 13 1 0 -0.344442 -2.147068 1.328553 14 1 0 1.260570 -1.300136 1.113015 15 1 0 1.260570 -1.300136 -1.113015 16 1 0 -0.344442 -2.147068 -1.328553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.440264 1.393235 0.000000 4 C 3.290111 2.871578 2.206791 0.000000 5 C 2.871580 2.857027 2.871578 1.393235 0.000000 6 C 2.206798 2.871580 3.290111 2.440264 1.393230 7 H 1.086981 2.150445 3.414719 4.186153 3.495097 8 H 2.125763 1.091124 2.125777 3.412768 3.227833 9 H 3.412763 3.227833 3.412768 2.125777 1.091124 10 H 2.468529 3.308714 3.526931 2.743511 2.141904 11 H 2.654265 3.495097 4.186153 3.414719 2.150445 12 H 1.086845 2.141904 2.743511 3.526931 3.308714 13 H 3.414718 2.150449 1.086981 2.654280 3.495119 14 H 2.743499 2.141900 1.086845 2.468525 3.308710 15 H 3.526923 3.308710 2.468525 1.086845 2.141900 16 H 4.186167 3.495119 2.654280 1.086981 2.150449 6 7 8 9 10 6 C 0.000000 7 H 2.654265 0.000000 8 H 3.412763 2.448989 0.000000 9 H 2.125763 3.818376 3.230055 0.000000 10 H 1.086845 3.042124 4.084430 3.080967 0.000000 11 H 1.086981 2.657060 3.818376 2.448989 1.827516 12 H 2.468529 1.827516 3.080967 4.084430 2.226033 13 H 4.186167 4.294116 2.449012 3.818411 4.518954 14 H 3.526923 3.808684 3.080973 4.084433 3.423031 15 H 2.743499 4.518935 4.084433 3.080973 2.600370 16 H 3.414718 5.049705 3.818411 2.449012 3.808692 11 12 13 14 15 11 H 0.000000 12 H 3.042124 0.000000 13 H 5.049705 3.808692 0.000000 14 H 4.518935 2.600370 1.827516 0.000000 15 H 3.808684 3.423031 3.042140 2.226030 0.000000 16 H 4.294116 4.518954 2.657106 3.042140 1.827516 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177012 -1.220130 1.103399 2 6 0 0.411778 -0.000001 1.428513 3 6 0 -0.177012 1.220133 1.103395 4 6 0 -0.177012 1.220133 -1.103395 5 6 0 0.411778 -0.000001 -1.428513 6 6 0 -0.177012 -1.220130 -1.103399 7 1 0 0.344189 -2.147056 1.328530 8 1 0 1.486842 -0.000010 1.615028 9 1 0 1.486842 -0.000010 -1.615028 10 1 0 -1.260862 -1.300190 -1.113017 11 1 0 0.344189 -2.147056 -1.328530 12 1 0 -1.260862 -1.300190 1.113017 13 1 0 0.344177 2.147060 1.328553 14 1 0 -1.260863 1.300180 1.113015 15 1 0 -1.260863 1.300180 -1.113015 16 1 0 0.344177 2.147060 -1.328553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422166 3.5667488 2.2801912 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47614 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09663 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58265 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64808 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79565 0.83968 0.85406 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89974 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01387 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21503 1.21867 1.27791 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53103 1.53244 1.60698 1.64509 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81252 1.86671 1.89386 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05803 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13694 2.17972 2.25902 2.25986 Alpha virt. eigenvalues -- 2.30128 2.31339 2.35458 2.50915 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58138 2.76023 2.81149 2.85094 Alpha virt. eigenvalues -- 2.89333 4.11764 4.27092 4.29063 4.38717 Alpha virt. eigenvalues -- 4.42737 4.53557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092598 0.566545 -0.042818 -0.021187 -0.023304 0.107700 2 C 0.566545 4.723764 0.566540 -0.023304 -0.041553 -0.023304 3 C -0.042818 0.566540 5.092596 0.107707 -0.023304 -0.021187 4 C -0.021187 -0.023304 0.107707 5.092596 0.566540 -0.042818 5 C -0.023304 -0.041553 -0.023304 0.566540 4.723764 0.566545 6 C 0.107700 -0.023304 -0.021187 -0.042818 0.566545 5.092598 7 H 0.364836 -0.025870 0.005211 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054236 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054236 0.377110 -0.054237 10 H -0.013105 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005211 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013105 13 H 0.005211 -0.025870 0.364836 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013105 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013105 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013105 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054236 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054236 -0.008937 0.005211 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013105 7 H 0.567531 -0.007038 0.000054 0.000861 -0.001470 -0.041539 8 H -0.007038 0.617633 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617633 0.005751 -0.007038 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575627 -0.041539 -0.003858 11 H -0.001470 0.000054 -0.007038 -0.041539 0.567531 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575627 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013105 -0.007180 4 C -0.007180 -0.013105 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007038 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567531 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567531 Mulliken charges: 1 1 C -0.338315 2 C -0.020190 3 C -0.338315 4 C -0.338315 5 C -0.020190 6 C -0.338315 7 H 0.144295 8 H 0.117064 9 H 0.117064 10 H 0.145582 11 H 0.144295 12 H 0.145582 13 H 0.144295 14 H 0.145582 15 H 0.145582 16 H 0.144295 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096875 3 C -0.048437 4 C -0.048437 5 C 0.096875 6 C -0.048437 Electronic spatial extent (au): = 605.5643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6114 YY= -35.5689 ZZ= -42.4834 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2765 YY= 2.3190 ZZ= -4.5955 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2141 YYY= -0.0001 ZZZ= 0.0000 XYY= 1.5454 XXY= -0.0001 XXZ= 0.0000 XZZ= 2.5303 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8290 YYYY= -319.1210 ZZZZ= -436.1739 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2660 XXZZ= -79.0205 YYZZ= -119.4807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251421151050D+02 E-N=-9.924316290640D+02 KE= 2.321693693159D+02 Symmetry A' KE= 1.160491762045D+02 Symmetry A" KE= 1.161201931114D+02 1\1\GINC-DYN1210-65\FTS\RB3LYP\6-31G(d)\C6H10\TC1309\04-Feb-2014\0\\# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity\\Title Card R equired\\0,1\C,0.1766375708,1.2201391217,1.1033989658\C,-0.4121129484, -0.0000095222,1.4285132831\C,0.1767166999,-1.2201244293,1.1033953643\C ,0.1767166999,-1.2201244293,-1.1033953643\C,-0.4121129484,-0.000009522 2,-1.4285132831\C,0.1766375708,1.2201391217,-1.1033989658\H,-0.3445938 059,2.1470484296,1.328529845\H,-1.487177583,-0.0000352117,1.6150277031 \H,-1.487177583,-0.0000352117,-1.6150277031\H,1.2604841353,1.300233997 5,-1.1130165441\H,-0.3445938059,2.1470484296,-1.328529845\H,1.26048413 53,1.3002339975,1.1130165441\H,-0.3444423358,-2.1470679098,1.328553008 9\H,1.2605700351,-1.3001355556,1.1130149745\H,1.2605700351,-1.30013555 56,-1.1130149745\H,-0.3444423358,-2.1470679098,-1.3285530089\\Version= EM64M-G09RevD.01\State=1-A'\HF=-234.5430931\RMSD=5.056e-09\RMSF=1.938e -06\Dipole=0.024109,0.0000079,0.\Quadrupole=1.6924992,1.72413,-3.41662 92,-0.0000146,0.,0.\PG=CS [X(C6H10)]\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 9 minutes 31.4 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 15:13:46 2014.