Entering Link 1 = C:\G09W\l1.exe PID= 5000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\HEXADIEN E_OPT_DFT.chk --------------------------------------- # opt b3lyp/6-31+g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,19=15,26=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=11,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.14653 -0.21895 2.95624 H -0.15382 -1.29341 2.97488 H -0.40775 0.27455 3.87296 C 0.16909 0.45418 1.8702 H 0.16536 1.53091 1.89026 C 0.5274 -0.16975 0.54387 H 1.49283 0.19759 0.21005 H 0.60256 -1.24674 0.64951 C -0.5274 0.16975 -0.54387 H -1.49283 -0.19759 -0.21005 H -0.60256 1.24674 -0.64951 C -0.16909 -0.45418 -1.8702 H -0.16536 -1.53091 -1.89026 C 0.14653 0.21895 -2.95624 H 0.15382 1.29341 -2.97488 H 0.40775 -0.27455 -3.87296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8227 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6797 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5065 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9726 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9612 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3445 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4122 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3445 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4122 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9726 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9612 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9897 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0921 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1899 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1081 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2258 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7722 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.8156 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2691 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.9374 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.2398 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8228 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9374 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8228 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2398 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2899 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -55.8156 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 125.2258 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -174.2691 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.7722 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0921 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1081 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1899 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146530 -0.218950 2.956243 2 1 0 -0.153823 -1.293409 2.974882 3 1 0 -0.407748 0.274552 3.872959 4 6 0 0.169087 0.454176 1.870201 5 1 0 0.165355 1.530907 1.890260 6 6 0 0.527397 -0.169748 0.543872 7 1 0 1.492832 0.197587 0.210047 8 1 0 0.602560 -1.246742 0.649511 9 6 0 -0.527397 0.169748 -0.543872 10 1 0 -1.492832 -0.197587 -0.210047 11 1 0 -0.602560 1.246742 -0.649511 12 6 0 -0.169087 -0.454176 -1.870201 13 1 0 -0.165355 -1.530907 -1.890260 14 6 0 0.146530 0.218950 -2.956243 15 1 0 0.153823 1.293409 -2.974882 16 1 0 0.407748 -0.274552 -3.872959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073381 1.824698 0.000000 4 C 1.316131 2.092521 2.091900 0.000000 5 H 2.072581 3.042210 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 3.225307 3.546668 4.127354 2.138749 2.522508 8 H 2.634105 2.445740 3.704818 2.138014 3.073424 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.440695 3.624575 4.251031 2.741204 3.185681 11 H 3.918887 4.448590 4.629885 2.751825 2.668497 12 C 4.832225 4.917252 5.794125 3.863944 4.265380 13 H 5.020974 4.870948 6.044264 4.265380 4.876105 14 C 5.935919 6.128269 6.851884 4.832225 5.020974 15 H 6.128269 6.495072 6.945959 4.917252 4.870948 16 H 6.851884 6.945959 7.808059 5.794125 6.044264 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084770 1.752655 0.000000 9 C 1.552751 2.156501 2.169656 0.000000 10 H 2.156501 3.040860 2.496043 1.085559 0.000000 11 H 2.169656 2.496043 3.058959 1.084770 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138749 13 H 2.873614 3.185681 2.668497 2.199104 2.522508 14 C 3.542168 3.440695 3.918887 2.505221 3.225307 15 H 3.829101 3.624575 4.448590 2.763418 3.546668 16 H 4.419694 4.251031 4.629885 3.486361 4.127354 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 H 3.073424 1.076924 0.000000 14 C 2.634105 1.316131 2.072581 0.000000 15 H 2.445740 2.092521 3.042210 1.074646 0.000000 16 H 3.704818 2.091900 2.416189 1.073381 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146530 -0.218950 2.956243 2 1 0 -0.153823 -1.293409 2.974882 3 1 0 -0.407748 0.274552 3.872959 4 6 0 0.169087 0.454176 1.870201 5 1 0 0.165355 1.530907 1.890260 6 6 0 0.527397 -0.169748 0.543872 7 1 0 1.492832 0.197587 0.210047 8 1 0 0.602560 -1.246742 0.649511 9 6 0 -0.527397 0.169748 -0.543872 10 1 0 -1.492832 -0.197587 -0.210047 11 1 0 -0.602560 1.246742 -0.649511 12 6 0 -0.169087 -0.454176 -1.870201 13 1 0 -0.165355 -1.530907 -1.890260 14 6 0 0.146530 0.218950 -2.956243 15 1 0 0.153823 1.293409 -2.974882 16 1 0 0.407748 -0.274552 -3.872959 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053252 1.3639166 1.3466840 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976917512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 67 67 NBsUse= 134 1.00D-06 NBFU= 67 67 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.620614363 A.U. after 11 cycles Convg = 0.2852D-08 -V/T = 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19280 -10.19279 -10.19125 -10.19107 -10.18009 Alpha occ. eigenvalues -- -10.18008 -0.81933 -0.78132 -0.72113 -0.64002 Alpha occ. eigenvalues -- -0.56636 -0.55807 -0.48703 -0.46890 -0.44992 Alpha occ. eigenvalues -- -0.41116 -0.41032 -0.38847 -0.35964 -0.34880 Alpha occ. eigenvalues -- -0.33474 -0.27202 -0.25830 Alpha virt. eigenvalues -- 0.00025 0.00640 0.01209 0.02051 0.02585 Alpha virt. eigenvalues -- 0.03944 0.03963 0.05168 0.06810 0.06888 Alpha virt. eigenvalues -- 0.07588 0.08305 0.08378 0.10357 0.10817 Alpha virt. eigenvalues -- 0.11144 0.11953 0.12478 0.15116 0.15509 Alpha virt. eigenvalues -- 0.16012 0.16781 0.18684 0.18835 0.20115 Alpha virt. eigenvalues -- 0.20739 0.22353 0.22925 0.24474 0.24900 Alpha virt. eigenvalues -- 0.25829 0.27131 0.27649 0.27896 0.29031 Alpha virt. eigenvalues -- 0.34286 0.35914 0.37995 0.38569 0.42210 Alpha virt. eigenvalues -- 0.43612 0.58700 0.61367 0.64278 0.65965 Alpha virt. eigenvalues -- 0.66364 0.68745 0.68907 0.70506 0.73313 Alpha virt. eigenvalues -- 0.74245 0.76422 0.80133 0.81455 0.83565 Alpha virt. eigenvalues -- 0.85607 0.93062 0.93463 0.95240 0.96399 Alpha virt. eigenvalues -- 0.97798 1.00519 1.01449 1.03844 1.05321 Alpha virt. eigenvalues -- 1.09521 1.11047 1.13445 1.17729 1.22298 Alpha virt. eigenvalues -- 1.22392 1.31504 1.34163 1.36591 1.37901 Alpha virt. eigenvalues -- 1.47238 1.48508 1.59774 1.62689 1.69012 Alpha virt. eigenvalues -- 1.72417 1.76722 1.84762 1.93279 1.94468 Alpha virt. eigenvalues -- 1.97760 2.01075 2.01677 2.05060 2.15126 Alpha virt. eigenvalues -- 2.16087 2.23629 2.27022 2.27300 2.38792 Alpha virt. eigenvalues -- 2.39010 2.42986 2.48996 2.54855 2.62117 Alpha virt. eigenvalues -- 2.65815 2.79762 2.81461 2.87539 2.95745 Alpha virt. eigenvalues -- 4.19874 4.24324 4.25920 4.35685 4.42899 Alpha virt. eigenvalues -- 4.55636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136746 0.435540 0.390303 0.500011 0.009624 0.060181 2 H 0.435540 0.519111 -0.036931 -0.129789 0.005362 0.020678 3 H 0.390303 -0.036931 0.511251 -0.057229 -0.007114 0.019874 4 C 0.500011 -0.129789 -0.057229 5.296451 0.313650 -0.005767 5 H 0.009624 0.005362 -0.007114 0.313650 0.547992 -0.063567 6 C 0.060181 0.020678 0.019874 -0.005767 -0.063567 5.868477 7 H -0.009143 0.000123 -0.000180 -0.025381 -0.002884 0.401754 8 H 0.014490 0.004357 0.000139 -0.077879 0.004498 0.407415 9 C -0.025684 0.001394 -0.001665 0.052642 0.017154 0.026410 10 H -0.000497 0.000033 -0.000053 -0.001064 -0.000261 -0.063653 11 H 0.007921 0.000007 0.000012 -0.009246 0.002410 -0.048570 12 C 0.010732 0.003445 0.000110 -0.129399 0.000319 0.052642 13 H 0.000905 -0.000001 0.000000 0.000319 0.000000 0.017154 14 C -0.000250 -0.000169 0.000043 0.010732 0.000905 -0.025684 15 H -0.000169 0.000000 0.000000 0.003445 -0.000001 0.001394 16 H 0.000043 0.000000 0.000000 0.000110 0.000000 -0.001665 7 8 9 10 11 12 1 C -0.009143 0.014490 -0.025684 -0.000497 0.007921 0.010732 2 H 0.000123 0.004357 0.001394 0.000033 0.000007 0.003445 3 H -0.000180 0.000139 -0.001665 -0.000053 0.000012 0.000110 4 C -0.025381 -0.077879 0.052642 -0.001064 -0.009246 -0.129399 5 H -0.002884 0.004498 0.017154 -0.000261 0.002410 0.000319 6 C 0.401754 0.407415 0.026410 -0.063653 -0.048570 0.052642 7 H 0.520476 -0.033282 -0.063653 0.004828 -0.004808 -0.001064 8 H -0.033282 0.532625 -0.048570 -0.004808 0.004663 -0.009246 9 C -0.063653 -0.048570 5.868477 0.401754 0.407415 -0.005767 10 H 0.004828 -0.004808 0.401754 0.520476 -0.033282 -0.025381 11 H -0.004808 0.004663 0.407415 -0.033282 0.532625 -0.077879 12 C -0.001064 -0.009246 -0.005767 -0.025381 -0.077879 5.296451 13 H -0.000261 0.002410 -0.063567 -0.002884 0.004498 0.313650 14 C -0.000497 0.007921 0.060181 -0.009143 0.014490 0.500011 15 H 0.000033 0.000007 0.020678 0.000123 0.004357 -0.129789 16 H -0.000053 0.000012 0.019874 -0.000180 0.000139 -0.057229 13 14 15 16 1 C 0.000905 -0.000250 -0.000169 0.000043 2 H -0.000001 -0.000169 0.000000 0.000000 3 H 0.000000 0.000043 0.000000 0.000000 4 C 0.000319 0.010732 0.003445 0.000110 5 H 0.000000 0.000905 -0.000001 0.000000 6 C 0.017154 -0.025684 0.001394 -0.001665 7 H -0.000261 -0.000497 0.000033 -0.000053 8 H 0.002410 0.007921 0.000007 0.000012 9 C -0.063567 0.060181 0.020678 0.019874 10 H -0.002884 -0.009143 0.000123 -0.000180 11 H 0.004498 0.014490 0.004357 0.000139 12 C 0.313650 0.500011 -0.129789 -0.057229 13 H 0.547992 0.009624 0.005362 -0.007114 14 C 0.009624 5.136746 0.435540 0.390303 15 H 0.005362 0.435540 0.519111 -0.036931 16 H -0.007114 0.390303 -0.036931 0.511251 Mulliken atomic charges: 1 1 C -0.530755 2 H 0.176839 3 H 0.181439 4 C 0.258395 5 H 0.171913 6 C -0.667071 7 H 0.213992 8 H 0.195248 9 C -0.667071 10 H 0.213992 11 H 0.195248 12 C 0.258395 13 H 0.171913 14 C -0.530755 15 H 0.176839 16 H 0.181439 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.172477 4 C 0.430308 6 C -0.257831 9 C -0.257831 12 C 0.430308 14 C -0.172477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 911.2746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1758 YY= -36.4695 ZZ= -39.9364 XY= 0.3143 XZ= -1.4271 YZ= -0.0442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6485 YY= 3.0577 ZZ= -0.4092 XY= 0.3143 XZ= -1.4271 YZ= -0.0442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.1271 YYYY= -105.8939 ZZZZ= -1058.5747 XXXY= 1.3826 XXXZ= 0.0994 YYYX= 0.4589 YYYZ= -1.3765 ZZZX= -35.0156 ZZZY= 5.0934 XXYY= -36.9693 XXZZ= -225.5960 YYZZ= -189.8116 XXYZ= -0.3761 YYXZ= -0.5267 ZZXY= -1.4558 N-N= 2.130976917512D+02 E-N=-9.680043334895D+02 KE= 2.324823329733D+02 Symmetry AG KE= 1.177942032848D+02 Symmetry AU KE= 1.146881296884D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003712991 -0.006530327 0.013519022 2 1 0.000022228 -0.010468596 0.000138016 3 1 -0.002600857 0.004687190 0.008909502 4 6 0.007912956 0.000247905 -0.022140424 5 1 -0.000276123 0.010587065 0.000576076 6 6 -0.012298621 0.008304248 0.003291765 7 1 0.007937135 0.002348187 -0.002712728 8 1 0.001313988 -0.008434974 0.001049910 9 6 0.012298621 -0.008304248 -0.003291765 10 1 -0.007937135 -0.002348187 0.002712728 11 1 -0.001313988 0.008434974 -0.001049910 12 6 -0.007912956 -0.000247905 0.022140424 13 1 0.000276123 -0.010587065 -0.000576076 14 6 0.003712991 0.006530327 -0.013519022 15 1 -0.000022228 0.010468596 -0.000138016 16 1 0.002600857 -0.004687190 -0.008909502 ------------------------------------------------------------------- Cartesian Forces: Max 0.022140424 RMS 0.007914095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026429058 RMS 0.005937730 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-5.07281257D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02709929 RMS(Int)= 0.00010043 Iteration 2 RMS(Cart)= 0.00010173 RMS(Int)= 0.00001823 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001823 ClnCor: largest displacement from symmetrization is 7.17D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01047 0.00000 0.02817 0.02817 2.05896 R2 2.02840 0.01040 0.00000 0.02787 0.02787 2.05626 R3 2.48713 0.02643 0.00000 0.04168 0.04168 2.52881 R4 2.03509 0.01060 0.00000 0.02874 0.02874 2.06383 R5 2.85143 -0.00004 0.00000 -0.00013 -0.00013 2.85130 R6 2.05141 0.00869 0.00000 0.02424 0.02424 2.07565 R7 2.04992 0.00857 0.00000 0.02384 0.02384 2.07376 R8 2.93427 0.00051 0.00000 0.00181 0.00181 2.93609 R9 2.05141 0.00869 0.00000 0.02424 0.02424 2.07565 R10 2.04992 0.00857 0.00000 0.02384 0.02384 2.07376 R11 2.85143 -0.00004 0.00000 -0.00013 -0.00013 2.85130 R12 2.03509 0.01060 0.00000 0.02874 0.02874 2.06383 R13 2.48713 0.02643 0.00000 0.04168 0.04168 2.52881 R14 2.03079 0.01047 0.00000 0.02817 0.02817 2.05896 R15 2.02840 0.01040 0.00000 0.02787 0.02787 2.05626 A1 2.02998 -0.00003 0.00000 -0.00016 -0.00016 2.02983 A2 2.12621 -0.00016 0.00000 -0.00097 -0.00097 2.12524 A3 2.12699 0.00019 0.00000 0.00113 0.00113 2.12812 A4 2.08880 -0.00134 0.00000 -0.00667 -0.00667 2.08213 A5 2.17827 0.00182 0.00000 0.00808 0.00808 2.18635 A6 2.01597 -0.00047 0.00000 -0.00139 -0.00139 2.01458 A7 1.91938 -0.00077 0.00000 -0.00283 -0.00284 1.91655 A8 1.91918 -0.00122 0.00000 -0.00423 -0.00431 1.91488 A9 1.94340 0.00319 0.00000 0.01668 0.01665 1.96005 A10 1.87998 0.00002 0.00000 -0.00839 -0.00841 1.87157 A11 1.89097 -0.00101 0.00000 -0.00451 -0.00451 1.88645 A12 1.90960 -0.00030 0.00000 0.00249 0.00246 1.91206 A13 1.89097 -0.00101 0.00000 -0.00451 -0.00451 1.88645 A14 1.90960 -0.00030 0.00000 0.00249 0.00246 1.91206 A15 1.94340 0.00319 0.00000 0.01668 0.01665 1.96005 A16 1.87998 0.00002 0.00000 -0.00839 -0.00841 1.87157 A17 1.91938 -0.00077 0.00000 -0.00283 -0.00284 1.91655 A18 1.91918 -0.00122 0.00000 -0.00423 -0.00431 1.91488 A19 2.01597 -0.00047 0.00000 -0.00139 -0.00139 2.01458 A20 2.17827 0.00182 0.00000 0.00808 0.00808 2.18635 A21 2.08880 -0.00134 0.00000 -0.00667 -0.00667 2.08213 A22 2.12621 -0.00016 0.00000 -0.00097 -0.00097 2.12524 A23 2.12699 0.00019 0.00000 0.00113 0.00113 2.12812 A24 2.02998 -0.00003 0.00000 -0.00016 -0.00016 2.02983 D1 -3.14141 0.00008 0.00000 0.00217 0.00217 -3.13924 D2 0.01906 0.00005 0.00000 0.00122 0.00122 0.02029 D3 -0.00331 0.00007 0.00000 0.00204 0.00204 -0.00127 D4 -3.12603 0.00004 0.00000 0.00109 0.00110 -3.12493 D5 -2.18560 0.00064 0.00000 0.01827 0.01826 -2.16734 D6 -0.11820 -0.00056 0.00000 0.00367 0.00369 -0.11451 D7 2.00135 0.00036 0.00000 0.01502 0.01501 2.01636 D8 0.97417 0.00062 0.00000 0.01742 0.01741 0.99158 D9 3.04157 -0.00057 0.00000 0.00282 0.00283 3.04440 D10 -1.12207 0.00034 0.00000 0.01416 0.01416 -1.10791 D11 -1.02865 0.00036 0.00000 0.00391 0.00389 -1.02476 D12 1.01648 -0.00036 0.00000 -0.00731 -0.00735 1.00913 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09646 -0.00072 0.00000 -0.01122 -0.01124 -1.10770 D16 1.02865 -0.00036 0.00000 -0.00391 -0.00389 1.02476 D17 1.09646 0.00072 0.00000 0.01122 0.01124 1.10770 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01648 0.00036 0.00000 0.00731 0.00735 -1.00913 D20 1.12207 -0.00034 0.00000 -0.01416 -0.01416 1.10791 D21 -2.00135 -0.00036 0.00000 -0.01502 -0.01501 -2.01636 D22 -0.97417 -0.00062 0.00000 -0.01742 -0.01741 -0.99158 D23 2.18560 -0.00064 0.00000 -0.01827 -0.01826 2.16734 D24 -3.04157 0.00057 0.00000 -0.00282 -0.00283 -3.04440 D25 0.11820 0.00056 0.00000 -0.00367 -0.00369 0.11451 D26 -0.01906 -0.00005 0.00000 -0.00122 -0.00122 -0.02029 D27 3.12603 -0.00004 0.00000 -0.00109 -0.00110 3.12493 D28 3.14141 -0.00008 0.00000 -0.00217 -0.00217 3.13924 D29 0.00331 -0.00007 0.00000 -0.00204 -0.00204 0.00127 Item Value Threshold Converged? Maximum Force 0.026429 0.000450 NO RMS Force 0.005938 0.000300 NO Maximum Displacement 0.088312 0.001800 NO RMS Displacement 0.027070 0.001200 NO Predicted change in Energy=-2.572520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145493 -0.225052 2.992133 2 1 0 -0.148409 -1.314287 3.018364 3 1 0 -0.406883 0.280254 3.919691 4 6 0 0.166516 0.452069 1.880873 5 1 0 0.158763 1.543997 1.900474 6 6 0 0.519553 -0.169522 0.552114 7 1 0 1.501180 0.194507 0.219936 8 1 0 0.596792 -1.258679 0.661790 9 6 0 -0.519553 0.169522 -0.552114 10 1 0 -1.501180 -0.194507 -0.219936 11 1 0 -0.596792 1.258679 -0.661790 12 6 0 -0.166516 -0.452069 -1.880873 13 1 0 -0.158763 -1.543997 -1.900474 14 6 0 0.145493 0.225052 -2.992133 15 1 0 0.148409 1.314287 -3.018364 16 1 0 0.406883 -0.280254 -3.919691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089555 0.000000 3 H 1.088128 1.849800 0.000000 4 C 1.338186 2.124400 2.124874 0.000000 5 H 2.100910 3.084448 2.448314 1.092132 0.000000 6 C 2.529637 2.799830 3.521528 1.508844 2.210066 7 H 3.251559 3.581732 4.163682 2.146247 2.539177 8 H 2.655160 2.472217 3.740268 2.144285 3.095352 9 C 3.585708 3.884295 4.474595 2.543610 2.892142 10 H 3.486576 3.683813 4.308062 2.759106 3.205300 11 H 3.969418 4.512730 4.688640 2.774597 2.686534 12 C 4.878336 4.974562 5.851548 3.883182 4.288201 13 H 5.067287 4.924210 6.104407 4.288201 4.907519 14 C 6.008220 6.211442 6.934082 4.878336 5.067287 15 H 6.211442 6.590871 7.036632 4.974562 4.924210 16 H 6.934082 7.036632 7.901412 5.851548 6.104407 6 7 8 9 10 6 C 0.000000 7 H 1.098386 0.000000 8 H 1.097387 1.767739 0.000000 9 C 1.553710 2.163342 2.181639 0.000000 10 H 2.163342 3.059246 2.512247 1.098386 0.000000 11 H 2.181639 2.512247 3.084412 1.097387 1.767739 12 C 2.543610 2.759106 2.774597 1.508844 2.146247 13 H 2.892142 3.205300 2.686534 2.210066 2.539177 14 C 3.585708 3.486576 3.969418 2.529637 3.251559 15 H 3.884295 3.683813 4.512730 2.799830 3.581732 16 H 4.474595 4.308062 4.688640 3.521528 4.163682 11 12 13 14 15 11 H 0.000000 12 C 2.144285 0.000000 13 H 3.095352 1.092132 0.000000 14 C 2.655160 1.338186 2.100910 0.000000 15 H 2.472217 2.124400 3.084448 1.089555 0.000000 16 H 3.740268 2.124874 2.448314 1.088128 1.849800 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145493 -0.225052 2.992133 2 1 0 -0.148409 -1.314287 3.018364 3 1 0 -0.406883 0.280254 3.919691 4 6 0 0.166516 0.452069 1.880873 5 1 0 0.158763 1.543997 1.900474 6 6 0 0.519553 -0.169522 0.552114 7 1 0 1.501180 0.194507 0.219936 8 1 0 0.596792 -1.258679 0.661790 9 6 0 -0.519553 0.169522 -0.552114 10 1 0 -1.501180 -0.194507 -0.219936 11 1 0 -0.596792 1.258679 -0.661790 12 6 0 -0.166516 -0.452069 -1.880873 13 1 0 -0.158763 -1.543997 -1.900474 14 6 0 0.145493 0.225052 -2.992133 15 1 0 0.148409 1.314287 -3.018364 16 1 0 0.406883 -0.280254 -3.919691 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8650902 1.3369282 1.3187531 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1772922395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 67 67 NBsUse= 134 1.00D-06 NBFU= 67 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.623062707 A.U. after 10 cycles Convg = 0.2014D-08 -V/T = 2.0107 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 0.000239974 0.000767549 -0.000230658 2 1 0.000055505 0.000300541 -0.000449524 3 1 0.000343193 0.000152344 -0.000612507 4 6 0.000409089 -0.001681220 -0.001311233 5 1 -0.000422162 -0.000016227 0.000787921 6 6 -0.003031115 0.001609227 0.001023117 7 1 0.000769587 -0.000231889 0.000103137 8 1 0.000340898 -0.000439728 -0.000181125 9 6 0.003031115 -0.001609227 -0.001023117 10 1 -0.000769587 0.000231889 -0.000103137 11 1 -0.000340898 0.000439728 0.000181125 12 6 -0.000409089 0.001681220 0.001311233 13 1 0.000422162 0.000016227 -0.000787921 14 6 -0.000239974 -0.000767549 0.000230658 15 1 -0.000055505 -0.000300541 0.000449524 16 1 -0.000343193 -0.000152344 0.000612507 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031115 RMS 0.000932003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001934888 RMS 0.000599437 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-03 DEPred=-2.57D-03 R= 9.52D-01 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D-01 3.5741D-01 Trust test= 9.52D-01 RLast= 1.19D-01 DXMaxT set to 3.57D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01711 0.01712 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04087 Eigenvalues --- 0.04089 0.05378 0.05417 0.09243 0.09257 Eigenvalues --- 0.12788 0.12801 0.15889 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.21854 0.21959 Eigenvalues --- 0.22000 0.22007 0.27366 0.31004 0.31460 Eigenvalues --- 0.34934 0.35331 0.35393 0.35424 0.36369 Eigenvalues --- 0.36377 0.36649 0.36701 0.36806 0.37678 Eigenvalues --- 0.62905 0.66696 RFO step: Lambda=-1.15712714D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01871. Iteration 1 RMS(Cart)= 0.01037431 RMS(Int)= 0.00004484 Iteration 2 RMS(Cart)= 0.00006189 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05896 -0.00031 -0.00053 0.00023 -0.00029 2.05867 R2 2.05626 -0.00053 -0.00052 -0.00036 -0.00088 2.05538 R3 2.52881 -0.00184 -0.00078 -0.00127 -0.00205 2.52675 R4 2.06383 0.00000 -0.00054 0.00109 0.00056 2.06439 R5 2.85130 -0.00193 0.00000 -0.00604 -0.00604 2.84527 R6 2.07565 0.00058 -0.00045 0.00253 0.00207 2.07772 R7 2.07376 0.00044 -0.00045 0.00213 0.00168 2.07544 R8 2.93609 -0.00160 -0.00003 -0.00567 -0.00570 2.93039 R9 2.07565 0.00058 -0.00045 0.00253 0.00207 2.07772 R10 2.07376 0.00044 -0.00045 0.00213 0.00168 2.07544 R11 2.85130 -0.00193 0.00000 -0.00604 -0.00604 2.84527 R12 2.06383 0.00000 -0.00054 0.00109 0.00056 2.06439 R13 2.52881 -0.00184 -0.00078 -0.00127 -0.00205 2.52675 R14 2.05896 -0.00031 -0.00053 0.00023 -0.00029 2.05867 R15 2.05626 -0.00053 -0.00052 -0.00036 -0.00088 2.05538 A1 2.02983 0.00061 0.00000 0.00374 0.00374 2.03357 A2 2.12524 -0.00029 0.00002 -0.00183 -0.00182 2.12342 A3 2.12812 -0.00032 -0.00002 -0.00191 -0.00193 2.12619 A4 2.08213 -0.00090 0.00012 -0.00573 -0.00561 2.07653 A5 2.18635 0.00000 -0.00015 0.00031 0.00015 2.18650 A6 2.01458 0.00090 0.00003 0.00549 0.00551 2.02009 A7 1.91655 -0.00027 0.00005 -0.00190 -0.00185 1.91469 A8 1.91488 0.00003 0.00008 0.00132 0.00140 1.91627 A9 1.96005 0.00038 -0.00031 0.00337 0.00306 1.96311 A10 1.87157 -0.00022 0.00016 -0.00498 -0.00482 1.86675 A11 1.88645 0.00014 0.00008 0.00124 0.00133 1.88778 A12 1.91206 -0.00009 -0.00005 0.00054 0.00049 1.91256 A13 1.88645 0.00014 0.00008 0.00124 0.00133 1.88778 A14 1.91206 -0.00009 -0.00005 0.00054 0.00049 1.91256 A15 1.96005 0.00038 -0.00031 0.00337 0.00306 1.96311 A16 1.87157 -0.00022 0.00016 -0.00498 -0.00482 1.86675 A17 1.91655 -0.00027 0.00005 -0.00190 -0.00185 1.91469 A18 1.91488 0.00003 0.00008 0.00132 0.00140 1.91627 A19 2.01458 0.00090 0.00003 0.00549 0.00551 2.02009 A20 2.18635 0.00000 -0.00015 0.00031 0.00015 2.18650 A21 2.08213 -0.00090 0.00012 -0.00573 -0.00561 2.07653 A22 2.12524 -0.00029 0.00002 -0.00183 -0.00182 2.12342 A23 2.12812 -0.00032 -0.00002 -0.00191 -0.00193 2.12619 A24 2.02983 0.00061 0.00000 0.00374 0.00374 2.03357 D1 -3.13924 -0.00002 -0.00004 0.00044 0.00039 -3.13885 D2 0.02029 -0.00011 -0.00002 -0.00411 -0.00413 0.01616 D3 -0.00127 -0.00009 -0.00004 -0.00188 -0.00193 -0.00320 D4 -3.12493 -0.00018 -0.00002 -0.00644 -0.00645 -3.13138 D5 -2.16734 0.00038 -0.00034 0.02364 0.02330 -2.14403 D6 -0.11451 -0.00003 -0.00007 0.01724 0.01717 -0.09734 D7 2.01636 0.00013 -0.00028 0.02116 0.02089 2.03725 D8 0.99158 0.00031 -0.00033 0.01934 0.01901 1.01059 D9 3.04440 -0.00010 -0.00005 0.01294 0.01288 3.05728 D10 -1.10791 0.00006 -0.00026 0.01686 0.01660 -1.09132 D11 -1.02476 0.00000 -0.00007 0.00059 0.00052 -1.02425 D12 1.00913 -0.00023 0.00014 -0.00436 -0.00422 1.00491 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10770 -0.00023 0.00021 -0.00494 -0.00474 -1.11244 D16 1.02476 0.00000 0.00007 -0.00059 -0.00052 1.02425 D17 1.10770 0.00023 -0.00021 0.00494 0.00474 1.11244 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00913 0.00023 -0.00014 0.00436 0.00422 -1.00491 D20 1.10791 -0.00006 0.00026 -0.01686 -0.01660 1.09132 D21 -2.01636 -0.00013 0.00028 -0.02116 -0.02089 -2.03725 D22 -0.99158 -0.00031 0.00033 -0.01934 -0.01901 -1.01059 D23 2.16734 -0.00038 0.00034 -0.02364 -0.02330 2.14403 D24 -3.04440 0.00010 0.00005 -0.01294 -0.01288 -3.05728 D25 0.11451 0.00003 0.00007 -0.01724 -0.01717 0.09734 D26 -0.02029 0.00011 0.00002 0.00411 0.00413 -0.01616 D27 3.12493 0.00018 0.00002 0.00644 0.00645 3.13138 D28 3.13924 0.00002 0.00004 -0.00044 -0.00039 3.13885 D29 0.00127 0.00009 0.00004 0.00188 0.00193 0.00320 Item Value Threshold Converged? Maximum Force 0.001935 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.029479 0.001800 NO RMS Displacement 0.010375 0.001200 NO Predicted change in Energy=-6.007318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142150 -0.225168 2.994050 2 1 0 -0.137381 -1.314197 3.022044 3 1 0 -0.399235 0.283250 3.920562 4 6 0 0.159106 0.449617 1.879714 5 1 0 0.143163 1.541706 1.901702 6 6 0 0.512982 -0.172696 0.555147 7 1 0 1.501583 0.182796 0.230869 8 1 0 0.584547 -1.263233 0.663854 9 6 0 -0.512982 0.172696 -0.555147 10 1 0 -1.501583 -0.182796 -0.230869 11 1 0 -0.584547 1.263233 -0.663854 12 6 0 -0.159106 -0.449617 -1.879714 13 1 0 -0.143163 -1.541706 -1.901702 14 6 0 0.142150 0.225168 -2.994050 15 1 0 0.137381 1.314197 -3.022044 16 1 0 0.399235 -0.283250 -3.920562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089399 0.000000 3 H 1.087661 1.851415 0.000000 4 C 1.337099 2.122230 2.122377 0.000000 5 H 2.096777 3.080593 2.440022 1.092426 0.000000 6 C 2.525906 2.794920 3.516539 1.505650 2.211143 7 H 3.240904 3.566209 4.151751 2.142925 2.546296 8 H 2.652448 2.466746 3.737055 2.143169 3.097542 9 C 3.590628 3.892071 4.478519 2.541050 2.888047 10 H 3.499993 3.704397 4.320503 2.759057 3.197960 11 H 3.973829 4.519839 4.691650 2.772135 2.681266 12 C 4.878959 4.977469 5.851321 3.878555 4.284372 13 H 5.069680 4.929002 6.106946 4.284372 4.904619 14 C 6.011736 6.216202 6.936017 4.878959 5.069680 15 H 6.216202 6.596585 7.039218 4.977469 4.929002 16 H 6.936017 7.039218 7.902006 5.851321 6.106946 6 7 8 9 10 6 C 0.000000 7 H 1.099482 0.000000 8 H 1.098276 1.766191 0.000000 9 C 1.550693 2.162497 2.180006 0.000000 10 H 2.162497 3.060369 2.513923 1.099482 0.000000 11 H 2.180006 2.513923 3.084254 1.098276 1.766191 12 C 2.541050 2.759057 2.772135 1.505650 2.142925 13 H 2.888047 3.197960 2.681266 2.211143 2.546296 14 C 3.590628 3.499993 3.973829 2.525906 3.240904 15 H 3.892071 3.704397 4.519839 2.794920 3.566209 16 H 4.478519 4.320503 4.691650 3.516539 4.151751 11 12 13 14 15 11 H 0.000000 12 C 2.143169 0.000000 13 H 3.097542 1.092426 0.000000 14 C 2.652448 1.337099 2.096777 0.000000 15 H 2.466746 2.122230 3.080593 1.089399 0.000000 16 H 3.737055 2.122377 2.440022 1.087661 1.851415 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142150 -0.225168 2.994050 2 1 0 -0.137381 -1.314197 3.022044 3 1 0 -0.399235 0.283250 3.920562 4 6 0 0.159106 0.449617 1.879714 5 1 0 0.143163 1.541706 1.901702 6 6 0 0.512982 -0.172696 0.555147 7 1 0 1.501583 0.182796 0.230869 8 1 0 0.584547 -1.263233 0.663854 9 6 0 -0.512982 0.172696 -0.555147 10 1 0 -1.501583 -0.182796 -0.230869 11 1 0 -0.584547 1.263233 -0.663854 12 6 0 -0.159106 -0.449617 -1.879714 13 1 0 -0.143163 -1.541706 -1.901702 14 6 0 0.142150 0.225168 -2.994050 15 1 0 0.137381 1.314197 -3.022044 16 1 0 0.399235 -0.283250 -3.920562 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0262662 1.3367734 1.3177113 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3236155259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 67 67 NBsUse= 134 1.00D-06 NBFU= 67 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.623143568 A.U. after 9 cycles Convg = 0.4482D-08 -V/T = 2.0106 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 0.000139973 0.000023334 0.000340603 2 1 -0.000049715 0.000202491 -0.000109154 3 1 0.000118203 -0.000010386 -0.000258270 4 6 0.000204566 -0.000335723 -0.000343342 5 1 -0.000212471 -0.000132924 0.000140088 6 6 -0.001028837 0.000578829 0.000120689 7 1 0.000218968 -0.000190211 0.000053999 8 1 0.000082405 0.000027132 -0.000018362 9 6 0.001028837 -0.000578829 -0.000120689 10 1 -0.000218968 0.000190211 -0.000053999 11 1 -0.000082405 -0.000027132 0.000018362 12 6 -0.000204566 0.000335723 0.000343342 13 1 0.000212471 0.000132924 -0.000140088 14 6 -0.000139973 -0.000023334 -0.000340603 15 1 0.000049715 -0.000202491 0.000109154 16 1 -0.000118203 0.000010386 0.000258270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028837 RMS 0.000297925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000454272 RMS 0.000157498 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.09D-05 DEPred=-6.01D-05 R= 1.35D+00 SS= 1.41D+00 RLast= 6.88D-02 DXNew= 6.0110D-01 2.0647D-01 Trust test= 1.35D+00 RLast= 6.88D-02 DXMaxT set to 3.57D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00451 0.00648 0.01701 0.01704 Eigenvalues --- 0.03143 0.03198 0.03198 0.03216 0.04060 Eigenvalues --- 0.04069 0.05073 0.05404 0.09164 0.09296 Eigenvalues --- 0.12814 0.12889 0.15436 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21415 0.21952 Eigenvalues --- 0.22000 0.22046 0.27193 0.31460 0.31969 Eigenvalues --- 0.35091 0.35331 0.35424 0.35528 0.36369 Eigenvalues --- 0.36426 0.36649 0.36719 0.36806 0.37276 Eigenvalues --- 0.62905 0.67327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.03324120D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57087 -0.57087 Iteration 1 RMS(Cart)= 0.01387995 RMS(Int)= 0.00006787 Iteration 2 RMS(Cart)= 0.00009608 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05867 -0.00021 -0.00017 -0.00043 -0.00060 2.05807 R2 2.05538 -0.00025 -0.00050 -0.00038 -0.00089 2.05449 R3 2.52675 -0.00018 -0.00117 0.00091 -0.00027 2.52648 R4 2.06439 -0.00013 0.00032 -0.00043 -0.00011 2.06428 R5 2.84527 -0.00035 -0.00345 0.00071 -0.00273 2.84253 R6 2.07772 0.00012 0.00118 -0.00002 0.00116 2.07889 R7 2.07544 -0.00002 0.00096 -0.00051 0.00045 2.07589 R8 2.93039 -0.00045 -0.00325 -0.00028 -0.00353 2.92685 R9 2.07772 0.00012 0.00118 -0.00002 0.00116 2.07889 R10 2.07544 -0.00002 0.00096 -0.00051 0.00045 2.07589 R11 2.84527 -0.00035 -0.00345 0.00071 -0.00273 2.84253 R12 2.06439 -0.00013 0.00032 -0.00043 -0.00011 2.06428 R13 2.52675 -0.00018 -0.00117 0.00091 -0.00027 2.52648 R14 2.05867 -0.00021 -0.00017 -0.00043 -0.00060 2.05807 R15 2.05538 -0.00025 -0.00050 -0.00038 -0.00089 2.05449 A1 2.03357 0.00014 0.00213 -0.00012 0.00202 2.03558 A2 2.12342 -0.00003 -0.00104 0.00039 -0.00065 2.12277 A3 2.12619 -0.00011 -0.00110 -0.00026 -0.00136 2.12482 A4 2.07653 -0.00028 -0.00320 -0.00036 -0.00357 2.07296 A5 2.18650 0.00017 0.00009 0.00123 0.00132 2.18782 A6 2.02009 0.00012 0.00315 -0.00087 0.00228 2.02236 A7 1.91469 -0.00012 -0.00106 0.00012 -0.00095 1.91375 A8 1.91627 -0.00013 0.00080 -0.00137 -0.00058 1.91570 A9 1.96311 0.00036 0.00174 0.00237 0.00410 1.96721 A10 1.86675 -0.00006 -0.00275 -0.00142 -0.00417 1.86258 A11 1.88778 -0.00004 0.00076 -0.00016 0.00060 1.88838 A12 1.91256 -0.00003 0.00028 0.00029 0.00057 1.91313 A13 1.88778 -0.00004 0.00076 -0.00016 0.00060 1.88838 A14 1.91256 -0.00003 0.00028 0.00029 0.00057 1.91313 A15 1.96311 0.00036 0.00174 0.00237 0.00410 1.96721 A16 1.86675 -0.00006 -0.00275 -0.00142 -0.00417 1.86258 A17 1.91469 -0.00012 -0.00106 0.00012 -0.00095 1.91375 A18 1.91627 -0.00013 0.00080 -0.00137 -0.00058 1.91570 A19 2.02009 0.00012 0.00315 -0.00087 0.00228 2.02236 A20 2.18650 0.00017 0.00009 0.00123 0.00132 2.18782 A21 2.07653 -0.00028 -0.00320 -0.00036 -0.00357 2.07296 A22 2.12342 -0.00003 -0.00104 0.00039 -0.00065 2.12277 A23 2.12619 -0.00011 -0.00110 -0.00026 -0.00136 2.12482 A24 2.03357 0.00014 0.00213 -0.00012 0.00202 2.03558 D1 -3.13885 -0.00006 0.00023 -0.00255 -0.00233 -3.14118 D2 0.01616 -0.00008 -0.00236 -0.00257 -0.00492 0.01123 D3 -0.00320 -0.00002 -0.00110 0.00008 -0.00103 -0.00423 D4 -3.13138 -0.00004 -0.00368 0.00005 -0.00362 -3.13500 D5 -2.14403 0.00021 0.01330 0.01574 0.02905 -2.11498 D6 -0.09734 -0.00001 0.00980 0.01328 0.02309 -0.07425 D7 2.03725 0.00010 0.01193 0.01431 0.02624 2.06349 D8 1.01059 0.00019 0.01085 0.01572 0.02656 1.03715 D9 3.05728 -0.00003 0.00735 0.01326 0.02060 3.07788 D10 -1.09132 0.00008 0.00947 0.01428 0.02375 -1.06757 D11 -1.02425 0.00006 0.00030 0.00154 0.00184 -1.02241 D12 1.00491 -0.00006 -0.00241 -0.00008 -0.00249 1.00242 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11244 -0.00011 -0.00270 -0.00162 -0.00433 -1.11677 D16 1.02425 -0.00006 -0.00030 -0.00154 -0.00184 1.02241 D17 1.11244 0.00011 0.00270 0.00162 0.00433 1.11677 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00491 0.00006 0.00241 0.00008 0.00249 -1.00242 D20 1.09132 -0.00008 -0.00947 -0.01428 -0.02375 1.06757 D21 -2.03725 -0.00010 -0.01193 -0.01431 -0.02624 -2.06349 D22 -1.01059 -0.00019 -0.01085 -0.01572 -0.02656 -1.03715 D23 2.14403 -0.00021 -0.01330 -0.01574 -0.02905 2.11498 D24 -3.05728 0.00003 -0.00735 -0.01326 -0.02060 -3.07788 D25 0.09734 0.00001 -0.00980 -0.01328 -0.02309 0.07425 D26 -0.01616 0.00008 0.00236 0.00257 0.00492 -0.01123 D27 3.13138 0.00004 0.00368 -0.00005 0.00362 3.13500 D28 3.13885 0.00006 -0.00023 0.00255 0.00233 3.14118 D29 0.00320 0.00002 0.00110 -0.00008 0.00103 0.00423 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.038178 0.001800 NO RMS Displacement 0.013869 0.001200 NO Predicted change in Energy=-2.257234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136779 -0.225953 3.001052 2 1 0 -0.122811 -1.314469 3.033292 3 1 0 -0.392008 0.285728 3.925727 4 6 0 0.150735 0.446000 1.881555 5 1 0 0.122960 1.537827 1.901852 6 6 0 0.505542 -0.177117 0.559260 7 1 0 1.501596 0.167004 0.243549 8 1 0 0.567987 -1.268472 0.667800 9 6 0 -0.505542 0.177117 -0.559260 10 1 0 -1.501596 -0.167004 -0.243549 11 1 0 -0.567987 1.268472 -0.667800 12 6 0 -0.150735 -0.446000 -1.881555 13 1 0 -0.122960 -1.537827 -1.901852 14 6 0 0.136779 0.225953 -3.001052 15 1 0 0.122811 1.314469 -3.033292 16 1 0 0.392008 -0.285728 -3.925727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089083 0.000000 3 H 1.087191 1.851901 0.000000 4 C 1.336958 2.121456 2.121060 0.000000 5 H 2.094427 3.078336 2.434957 1.092369 0.000000 6 C 2.525333 2.794500 3.514672 1.504203 2.211324 7 H 3.231487 3.551919 4.142254 2.141432 2.555340 8 H 2.650963 2.464725 3.735133 2.141662 3.097781 9 C 3.601981 3.908675 4.487738 2.541766 2.881600 10 H 3.520459 3.735694 4.338088 2.760804 3.185651 11 H 3.984936 4.535179 4.700770 2.773487 2.674522 12 C 4.887583 4.991066 5.858171 3.879117 4.280730 13 H 5.075398 4.940196 6.112153 4.280730 4.897784 14 C 6.025305 6.233265 6.947190 4.887583 5.075398 15 H 6.233265 6.616275 7.053460 4.991066 4.940196 16 H 6.947190 7.053460 7.911168 5.858171 6.112153 6 7 8 9 10 6 C 0.000000 7 H 1.100099 0.000000 8 H 1.098515 1.764144 0.000000 9 C 1.548825 2.161760 2.178960 0.000000 10 H 2.161760 3.060717 2.515346 1.100099 0.000000 11 H 2.178960 2.515346 3.083885 1.098515 1.764144 12 C 2.541766 2.760804 2.773487 1.504203 2.141432 13 H 2.881600 3.185651 2.674522 2.211324 2.555340 14 C 3.601981 3.520459 3.984936 2.525333 3.231487 15 H 3.908675 3.735694 4.535179 2.794500 3.551919 16 H 4.487738 4.338088 4.700770 3.514672 4.142254 11 12 13 14 15 11 H 0.000000 12 C 2.141662 0.000000 13 H 3.097781 1.092369 0.000000 14 C 2.650963 1.336958 2.094427 0.000000 15 H 2.464725 2.121456 3.078336 1.089083 0.000000 16 H 3.735133 2.121060 2.434957 1.087191 1.851901 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136779 -0.225953 3.001052 2 1 0 -0.122811 -1.314469 3.033292 3 1 0 -0.392008 0.285728 3.925727 4 6 0 0.150735 0.446000 1.881555 5 1 0 0.122960 1.537827 1.901852 6 6 0 0.505542 -0.177117 0.559260 7 1 0 1.501596 0.167004 0.243549 8 1 0 0.567987 -1.268472 0.667800 9 6 0 -0.505542 0.177117 -0.559260 10 1 0 -1.501596 -0.167004 -0.243549 11 1 0 -0.567987 1.268472 -0.667800 12 6 0 -0.150735 -0.446000 -1.881555 13 1 0 -0.122960 -1.537827 -1.901852 14 6 0 0.136779 0.225953 -3.001052 15 1 0 0.122811 1.314469 -3.033292 16 1 0 0.392008 -0.285728 -3.925727 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2241785 1.3326632 1.3125710 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2980628209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 67 67 NBsUse= 134 1.00D-06 NBFU= 67 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.623169776 A.U. after 10 cycles Convg = 0.1075D-08 -V/T = 2.0105 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 0.000084743 -0.000136521 -0.000023317 2 1 -0.000034539 -0.000002124 0.000068416 3 1 0.000022599 -0.000017093 0.000056784 4 6 -0.000165272 0.000254130 0.000284331 5 1 -0.000012381 -0.000024413 -0.000151648 6 6 0.000284236 -0.000233809 -0.000365045 7 1 -0.000053061 -0.000012318 0.000063409 8 1 -0.000084408 0.000066595 0.000022131 9 6 -0.000284236 0.000233809 0.000365045 10 1 0.000053061 0.000012318 -0.000063409 11 1 0.000084408 -0.000066595 -0.000022131 12 6 0.000165272 -0.000254130 -0.000284331 13 1 0.000012381 0.000024413 0.000151648 14 6 -0.000084743 0.000136521 0.000023317 15 1 0.000034539 0.000002124 -0.000068416 16 1 -0.000022599 0.000017093 -0.000056784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365045 RMS 0.000147268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000268134 RMS 0.000073226 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.62D-05 DEPred=-2.26D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 8.84D-02 DXNew= 6.0110D-01 2.6531D-01 Trust test= 1.16D+00 RLast= 8.84D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00315 0.00648 0.01691 0.01700 Eigenvalues --- 0.03128 0.03198 0.03198 0.03219 0.04026 Eigenvalues --- 0.04039 0.05392 0.05393 0.09201 0.09342 Eigenvalues --- 0.12845 0.12919 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.17144 0.21819 0.21948 Eigenvalues --- 0.22000 0.22059 0.27217 0.31460 0.33762 Eigenvalues --- 0.35286 0.35331 0.35424 0.35911 0.36369 Eigenvalues --- 0.36522 0.36649 0.36780 0.36806 0.37435 Eigenvalues --- 0.62905 0.68163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.17577355D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35207 -0.49291 0.14084 Iteration 1 RMS(Cart)= 0.00668507 RMS(Int)= 0.00001499 Iteration 2 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 ClnCor: largest displacement from symmetrization is 8.14D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05807 0.00000 -0.00017 0.00013 -0.00004 2.05803 R2 2.05449 0.00004 -0.00019 0.00019 0.00000 2.05449 R3 2.52648 0.00015 0.00020 -0.00006 0.00013 2.52662 R4 2.06428 -0.00003 -0.00012 0.00010 -0.00002 2.06426 R5 2.84253 0.00027 -0.00011 0.00043 0.00032 2.84285 R6 2.07889 -0.00007 0.00012 -0.00006 0.00006 2.07894 R7 2.07589 -0.00007 -0.00008 0.00004 -0.00004 2.07585 R8 2.92685 0.00000 -0.00044 -0.00038 -0.00082 2.92603 R9 2.07889 -0.00007 0.00012 -0.00006 0.00006 2.07894 R10 2.07589 -0.00007 -0.00008 0.00004 -0.00004 2.07585 R11 2.84253 0.00027 -0.00011 0.00043 0.00032 2.84285 R12 2.06428 -0.00003 -0.00012 0.00010 -0.00002 2.06426 R13 2.52648 0.00015 0.00020 -0.00006 0.00013 2.52662 R14 2.05807 0.00000 -0.00017 0.00013 -0.00004 2.05803 R15 2.05449 0.00004 -0.00019 0.00019 0.00000 2.05449 A1 2.03558 -0.00008 0.00018 -0.00031 -0.00012 2.03546 A2 2.12277 0.00008 0.00003 0.00038 0.00040 2.12317 A3 2.12482 0.00000 -0.00021 -0.00008 -0.00028 2.12454 A4 2.07296 0.00015 -0.00047 0.00087 0.00040 2.07336 A5 2.18782 -0.00001 0.00044 -0.00037 0.00007 2.18789 A6 2.02236 -0.00014 0.00002 -0.00048 -0.00046 2.02191 A7 1.91375 -0.00001 -0.00007 -0.00049 -0.00056 1.91319 A8 1.91570 -0.00001 -0.00040 0.00017 -0.00023 1.91546 A9 1.96721 -0.00006 0.00101 -0.00089 0.00013 1.96734 A10 1.86258 0.00002 -0.00079 0.00070 -0.00009 1.86248 A11 1.88838 0.00003 0.00002 0.00041 0.00043 1.88881 A12 1.91313 0.00003 0.00013 0.00019 0.00032 1.91345 A13 1.88838 0.00003 0.00002 0.00041 0.00043 1.88881 A14 1.91313 0.00003 0.00013 0.00019 0.00032 1.91345 A15 1.96721 -0.00006 0.00101 -0.00089 0.00013 1.96734 A16 1.86258 0.00002 -0.00079 0.00070 -0.00009 1.86248 A17 1.91375 -0.00001 -0.00007 -0.00049 -0.00056 1.91319 A18 1.91570 -0.00001 -0.00040 0.00017 -0.00023 1.91546 A19 2.02236 -0.00014 0.00002 -0.00048 -0.00046 2.02191 A20 2.18782 -0.00001 0.00044 -0.00037 0.00007 2.18789 A21 2.07296 0.00015 -0.00047 0.00087 0.00040 2.07336 A22 2.12277 0.00008 0.00003 0.00038 0.00040 2.12317 A23 2.12482 0.00000 -0.00021 -0.00008 -0.00028 2.12454 A24 2.03558 -0.00008 0.00018 -0.00031 -0.00012 2.03546 D1 -3.14118 0.00000 -0.00088 0.00093 0.00006 -3.14112 D2 0.01123 -0.00002 -0.00115 -0.00106 -0.00221 0.00902 D3 -0.00423 -0.00002 -0.00009 -0.00041 -0.00050 -0.00472 D4 -3.13500 -0.00003 -0.00037 -0.00240 -0.00277 -3.13777 D5 -2.11498 0.00004 0.00694 0.00637 0.01332 -2.10167 D6 -0.07425 0.00006 0.00571 0.00703 0.01274 -0.06150 D7 2.06349 0.00005 0.00630 0.00678 0.01308 2.07657 D8 1.03715 0.00002 0.00667 0.00443 0.01110 1.04825 D9 3.07788 0.00004 0.00544 0.00509 0.01053 3.08841 D10 -1.06757 0.00003 0.00602 0.00484 0.01086 -1.05671 D11 -1.02241 -0.00002 0.00057 -0.00090 -0.00032 -1.02273 D12 1.00242 0.00003 -0.00028 0.00026 -0.00002 1.00240 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11677 0.00005 -0.00086 0.00116 0.00030 -1.11646 D16 1.02241 0.00002 -0.00057 0.00090 0.00032 1.02273 D17 1.11677 -0.00005 0.00086 -0.00116 -0.00030 1.11646 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00242 -0.00003 0.00028 -0.00026 0.00002 -1.00240 D20 1.06757 -0.00003 -0.00602 -0.00484 -0.01086 1.05671 D21 -2.06349 -0.00005 -0.00630 -0.00678 -0.01308 -2.07657 D22 -1.03715 -0.00002 -0.00667 -0.00443 -0.01110 -1.04825 D23 2.11498 -0.00004 -0.00694 -0.00637 -0.01332 2.10167 D24 -3.07788 -0.00004 -0.00544 -0.00509 -0.01053 -3.08841 D25 0.07425 -0.00006 -0.00571 -0.00703 -0.01274 0.06150 D26 -0.01123 0.00002 0.00115 0.00106 0.00221 -0.00902 D27 3.13500 0.00003 0.00037 0.00240 0.00277 3.13777 D28 3.14118 0.00000 0.00088 -0.00093 -0.00006 3.14112 D29 0.00423 0.00002 0.00009 0.00041 0.00050 0.00472 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.017735 0.001800 NO RMS Displacement 0.006683 0.001200 NO Predicted change in Energy=-2.952549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134582 -0.226450 3.004247 2 1 0 -0.115490 -1.314784 3.039215 3 1 0 -0.388809 0.286310 3.928601 4 6 0 0.146274 0.444454 1.882351 5 1 0 0.113575 1.536181 1.899971 6 6 0 0.502566 -0.179778 0.560789 7 1 0 1.501539 0.159774 0.249276 8 1 0 0.559567 -1.271416 0.669281 9 6 0 -0.502566 0.179778 -0.560789 10 1 0 -1.501539 -0.159774 -0.249276 11 1 0 -0.559567 1.271416 -0.669281 12 6 0 -0.146274 -0.444454 -1.882351 13 1 0 -0.113575 -1.536181 -1.899971 14 6 0 0.134582 0.226450 -3.004247 15 1 0 0.115490 1.314784 -3.039215 16 1 0 0.388809 -0.286310 -3.928601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089063 0.000000 3 H 1.087191 1.851814 0.000000 4 C 1.337027 2.121738 2.120958 0.000000 5 H 2.094725 3.078693 2.435139 1.092359 0.000000 6 C 2.525593 2.795143 3.514817 1.504372 2.211162 7 H 3.227371 3.545823 4.138461 2.141195 2.558463 8 H 2.650634 2.464584 3.734849 2.141625 3.097758 9 C 3.606926 3.917088 4.492095 2.541650 2.876595 10 H 3.529650 3.750914 4.346471 2.761198 3.178698 11 H 3.989865 4.542970 4.705327 2.773609 2.669134 12 C 4.891472 4.998024 5.861740 3.879268 4.277428 13 H 5.076139 4.944146 6.113058 4.277428 4.891887 14 C 6.031547 6.241905 6.952834 4.891472 5.076139 15 H 6.241905 6.626862 7.061341 4.998024 4.944146 16 H 6.952834 7.061341 7.916325 5.861740 6.113058 6 7 8 9 10 6 C 0.000000 7 H 1.100128 0.000000 8 H 1.098495 1.764091 0.000000 9 C 1.548390 2.161723 2.178799 0.000000 10 H 2.161723 3.060905 2.515483 1.100128 0.000000 11 H 2.178799 2.515483 3.083861 1.098495 1.764091 12 C 2.541650 2.761198 2.773609 1.504372 2.141195 13 H 2.876595 3.178698 2.669134 2.211162 2.558463 14 C 3.606926 3.529650 3.989865 2.525593 3.227371 15 H 3.917088 3.750914 4.542970 2.795143 3.545823 16 H 4.492095 4.346471 4.705327 3.514817 4.138461 11 12 13 14 15 11 H 0.000000 12 C 2.141625 0.000000 13 H 3.097758 1.092359 0.000000 14 C 2.650634 1.337027 2.094725 0.000000 15 H 2.464584 2.121738 3.078693 1.089063 0.000000 16 H 3.734849 2.120958 2.435139 1.087191 1.851814 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134582 -0.226450 3.004247 2 1 0 -0.115490 -1.314784 3.039215 3 1 0 -0.388809 0.286310 3.928601 4 6 0 0.146274 0.444454 1.882351 5 1 0 0.113575 1.536181 1.899971 6 6 0 0.502566 -0.179778 0.560789 7 1 0 1.501539 0.159774 0.249276 8 1 0 0.559567 -1.271416 0.669281 9 6 0 -0.502566 0.179778 -0.560789 10 1 0 -1.501539 -0.159774 -0.249276 11 1 0 -0.559567 1.271416 -0.669281 12 6 0 -0.146274 -0.444454 -1.882351 13 1 0 -0.113575 -1.536181 -1.899971 14 6 0 0.134582 0.226450 -3.004247 15 1 0 0.115490 1.314784 -3.039215 16 1 0 0.388809 -0.286310 -3.928601 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3041294 1.3308311 1.3101950 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2620288863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 67 67 NBsUse= 134 1.00D-06 NBFU= 67 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.623174247 A.U. after 8 cycles Convg = 0.5769D-08 -V/T = 2.0106 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 0.000078104 -0.000022394 -0.000069945 2 1 -0.000024455 -0.000005347 0.000036297 3 1 -0.000022265 -0.000020676 0.000053599 4 6 -0.000055574 0.000123246 0.000277639 5 1 -0.000002254 -0.000017608 -0.000097279 6 6 0.000227055 -0.000181890 -0.000198510 7 1 -0.000052002 0.000007879 0.000030682 8 1 -0.000059452 0.000052342 0.000014032 9 6 -0.000227055 0.000181890 0.000198510 10 1 0.000052002 -0.000007879 -0.000030682 11 1 0.000059452 -0.000052342 -0.000014032 12 6 0.000055574 -0.000123246 -0.000277639 13 1 0.000002254 0.000017608 0.000097279 14 6 -0.000078104 0.000022394 0.000069945 15 1 0.000024455 0.000005347 -0.000036297 16 1 0.000022265 0.000020676 -0.000053599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277639 RMS 0.000103400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000212216 RMS 0.000050536 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.47D-06 DEPred=-2.95D-06 R= 1.51D+00 SS= 1.41D+00 RLast= 4.19D-02 DXNew= 6.0110D-01 1.2568D-01 Trust test= 1.51D+00 RLast= 4.19D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00648 0.01701 0.01745 Eigenvalues --- 0.03142 0.03198 0.03198 0.03291 0.04025 Eigenvalues --- 0.04037 0.05300 0.05390 0.09206 0.09345 Eigenvalues --- 0.12846 0.12915 0.15924 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16070 0.21774 0.21947 Eigenvalues --- 0.22000 0.22078 0.27503 0.31460 0.32336 Eigenvalues --- 0.35145 0.35331 0.35424 0.35512 0.36369 Eigenvalues --- 0.36424 0.36649 0.36715 0.36806 0.37608 Eigenvalues --- 0.62905 0.67542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.96859648D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50001 -0.45142 -0.16015 0.11156 Iteration 1 RMS(Cart)= 0.00322904 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 ClnCor: largest displacement from symmetrization is 2.65D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05803 0.00001 -0.00001 0.00001 0.00000 2.05803 R2 2.05449 0.00004 0.00006 0.00007 0.00013 2.05462 R3 2.52662 0.00004 0.00028 -0.00030 -0.00002 2.52660 R4 2.06426 -0.00002 -0.00008 0.00001 -0.00007 2.06419 R5 2.84285 0.00021 0.00070 0.00013 0.00083 2.84368 R6 2.07894 -0.00005 -0.00015 -0.00001 -0.00016 2.07879 R7 2.07585 -0.00006 -0.00018 0.00000 -0.00018 2.07567 R8 2.92603 0.00009 0.00005 0.00008 0.00013 2.92616 R9 2.07894 -0.00005 -0.00015 -0.00001 -0.00016 2.07879 R10 2.07585 -0.00006 -0.00018 0.00000 -0.00018 2.07567 R11 2.84285 0.00021 0.00070 0.00013 0.00083 2.84368 R12 2.06426 -0.00002 -0.00008 0.00001 -0.00007 2.06419 R13 2.52662 0.00004 0.00028 -0.00030 -0.00002 2.52660 R14 2.05803 0.00001 -0.00001 0.00001 0.00000 2.05803 R15 2.05449 0.00004 0.00006 0.00007 0.00013 2.05462 A1 2.03546 -0.00006 -0.00038 -0.00006 -0.00044 2.03502 A2 2.12317 0.00003 0.00037 -0.00013 0.00025 2.12342 A3 2.12454 0.00003 0.00001 0.00019 0.00020 2.12474 A4 2.07336 0.00010 0.00065 0.00012 0.00077 2.07413 A5 2.18789 0.00000 0.00008 -0.00011 -0.00003 2.18786 A6 2.02191 -0.00009 -0.00073 -0.00001 -0.00075 2.02116 A7 1.91319 -0.00001 -0.00012 -0.00028 -0.00039 1.91279 A8 1.91546 -0.00001 -0.00030 0.00008 -0.00022 1.91524 A9 1.96734 -0.00001 -0.00008 -0.00010 -0.00018 1.96716 A10 1.86248 0.00002 0.00029 0.00025 0.00054 1.86302 A11 1.88881 0.00000 0.00010 0.00011 0.00020 1.88901 A12 1.91345 0.00000 0.00013 -0.00004 0.00010 1.91355 A13 1.88881 0.00000 0.00010 0.00011 0.00020 1.88901 A14 1.91345 0.00000 0.00013 -0.00004 0.00010 1.91355 A15 1.96734 -0.00001 -0.00008 -0.00010 -0.00018 1.96716 A16 1.86248 0.00002 0.00029 0.00025 0.00054 1.86302 A17 1.91319 -0.00001 -0.00012 -0.00028 -0.00039 1.91279 A18 1.91546 -0.00001 -0.00030 0.00008 -0.00022 1.91524 A19 2.02191 -0.00009 -0.00073 -0.00001 -0.00075 2.02116 A20 2.18789 0.00000 0.00008 -0.00011 -0.00003 2.18786 A21 2.07336 0.00010 0.00065 0.00012 0.00077 2.07413 A22 2.12317 0.00003 0.00037 -0.00013 0.00025 2.12342 A23 2.12454 0.00003 0.00001 0.00019 0.00020 2.12474 A24 2.03546 -0.00006 -0.00038 -0.00006 -0.00044 2.03502 D1 -3.14112 -0.00002 -0.00013 -0.00080 -0.00093 3.14113 D2 0.00902 -0.00001 -0.00089 0.00015 -0.00074 0.00828 D3 -0.00472 0.00001 -0.00008 0.00014 0.00006 -0.00467 D4 -3.13777 0.00002 -0.00084 0.00109 0.00025 -3.13752 D5 -2.10167 0.00000 0.00547 0.00031 0.00578 -2.09588 D6 -0.06150 0.00002 0.00558 0.00050 0.00608 -0.05542 D7 2.07657 0.00001 0.00548 0.00044 0.00592 2.08248 D8 1.04825 0.00001 0.00472 0.00124 0.00597 1.05421 D9 3.08841 0.00003 0.00483 0.00143 0.00626 3.09467 D10 -1.05671 0.00002 0.00473 0.00137 0.00610 -1.05061 D11 -1.02273 -0.00002 -0.00013 -0.00034 -0.00047 -1.02320 D12 1.00240 0.00002 0.00034 0.00000 0.00034 1.00273 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11646 0.00003 0.00047 0.00034 0.00081 -1.11566 D16 1.02273 0.00002 0.00013 0.00034 0.00047 1.02320 D17 1.11646 -0.00003 -0.00047 -0.00034 -0.00081 1.11566 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00240 -0.00002 -0.00034 0.00000 -0.00034 -1.00273 D20 1.05671 -0.00002 -0.00473 -0.00137 -0.00610 1.05061 D21 -2.07657 -0.00001 -0.00548 -0.00044 -0.00592 -2.08248 D22 -1.04825 -0.00001 -0.00472 -0.00124 -0.00597 -1.05421 D23 2.10167 0.00000 -0.00547 -0.00031 -0.00578 2.09588 D24 -3.08841 -0.00003 -0.00483 -0.00143 -0.00626 -3.09467 D25 0.06150 -0.00002 -0.00558 -0.00050 -0.00608 0.05542 D26 -0.00902 0.00001 0.00089 -0.00015 0.00074 -0.00828 D27 3.13777 -0.00002 0.00084 -0.00109 -0.00025 3.13752 D28 3.14112 0.00002 0.00013 0.00080 0.00093 -3.14113 D29 0.00472 -0.00001 0.00008 -0.00014 -0.00006 0.00467 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.008549 0.001800 NO RMS Displacement 0.003229 0.001200 NO Predicted change in Energy=-8.970009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133179 -0.226632 3.005928 2 1 0 -0.111803 -1.314879 3.042202 3 1 0 -0.388114 0.286323 3.930060 4 6 0 0.144681 0.443752 1.882986 5 1 0 0.109051 1.535384 1.898533 6 6 0 0.501416 -0.181233 0.561399 7 1 0 1.501566 0.156244 0.251705 8 1 0 0.555342 -1.272928 0.669902 9 6 0 -0.501416 0.181233 -0.561399 10 1 0 -1.501566 -0.156244 -0.251705 11 1 0 -0.555342 1.272928 -0.669902 12 6 0 -0.144681 -0.443752 -1.882986 13 1 0 -0.109051 -1.535384 -1.898533 14 6 0 0.133179 0.226632 -3.005928 15 1 0 0.111803 1.314879 -3.042202 16 1 0 0.388114 -0.286323 -3.930060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089061 0.000000 3 H 1.087260 1.851617 0.000000 4 C 1.337019 2.121874 2.121123 0.000000 5 H 2.095161 3.079084 2.436068 1.092324 0.000000 6 C 2.525965 2.795635 3.515359 1.504812 2.211030 7 H 3.225637 3.543168 4.137403 2.141232 2.559915 8 H 2.650626 2.464681 3.734970 2.141776 3.097632 9 C 3.609401 3.921236 4.494116 2.541923 2.873615 10 H 3.534064 3.758151 4.350035 2.761708 3.174779 11 H 3.992321 4.546778 4.707548 2.773951 2.665926 12 C 4.893747 5.001742 5.863768 3.879941 4.275658 13 H 5.076136 4.945654 6.113018 4.275658 4.888241 14 C 6.034800 6.246291 6.955806 4.893747 5.076136 15 H 6.246291 6.632164 7.065429 5.001742 4.945654 16 H 6.955806 7.065429 7.919087 5.863768 6.113018 6 7 8 9 10 6 C 0.000000 7 H 1.100046 0.000000 8 H 1.098398 1.764302 0.000000 9 C 1.548459 2.161873 2.178858 0.000000 10 H 2.161873 3.061024 2.515395 1.100046 0.000000 11 H 2.178858 2.515395 3.083841 1.098398 1.764302 12 C 2.541923 2.761708 2.773951 1.504812 2.141232 13 H 2.873615 3.174779 2.665926 2.211030 2.559915 14 C 3.609401 3.534064 3.992321 2.525965 3.225637 15 H 3.921236 3.758151 4.546778 2.795635 3.543168 16 H 4.494116 4.350035 4.707548 3.515359 4.137403 11 12 13 14 15 11 H 0.000000 12 C 2.141776 0.000000 13 H 3.097632 1.092324 0.000000 14 C 2.650626 1.337019 2.095161 0.000000 15 H 2.464681 2.121874 3.079084 1.089061 0.000000 16 H 3.734970 2.121123 2.436068 1.087260 1.851617 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133179 -0.226632 3.005928 2 1 0 -0.111803 -1.314879 3.042202 3 1 0 -0.388114 0.286323 3.930060 4 6 0 0.144681 0.443752 1.882986 5 1 0 0.109051 1.535384 1.898533 6 6 0 0.501416 -0.181233 0.561399 7 1 0 1.501566 0.156244 0.251705 8 1 0 0.555342 -1.272928 0.669902 9 6 0 -0.501416 0.181233 -0.561399 10 1 0 -1.501566 -0.156244 -0.251705 11 1 0 -0.555342 1.272928 -0.669902 12 6 0 -0.144681 -0.443752 -1.882986 13 1 0 -0.109051 -1.535384 -1.898533 14 6 0 0.133179 0.226632 -3.005928 15 1 0 0.111803 1.314879 -3.042202 16 1 0 0.388114 -0.286323 -3.930060 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3366517 1.3297852 1.3089093 Standard basis: 6-31+G(d) (6D, 7F) There are 67 symmetry adapted basis functions of AG symmetry. There are 67 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 134 basis functions, 232 primitive gaussians, 134 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2304372799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 134 RedAO= T NBF= 67 67 NBsUse= 134 1.00D-06 NBFU= 67 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.623175250 A.U. after 8 cycles Convg = 0.4731D-08 -V/T = 2.0106 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 -0.000004158 0.000020500 -0.000019445 2 1 0.000005851 -0.000005094 0.000003864 3 1 0.000012139 -0.000008359 0.000009758 4 6 -0.000026766 -0.000009594 0.000021220 5 1 0.000018515 0.000000881 -0.000006460 6 6 0.000030611 -0.000014275 -0.000015845 7 1 -0.000001301 -0.000004662 -0.000009510 8 1 -0.000008729 0.000004409 0.000001636 9 6 -0.000030611 0.000014275 0.000015845 10 1 0.000001301 0.000004662 0.000009510 11 1 0.000008729 -0.000004409 -0.000001636 12 6 0.000026766 0.000009594 -0.000021220 13 1 -0.000018515 -0.000000881 0.000006460 14 6 0.000004158 -0.000020500 0.000019445 15 1 -0.000005851 0.000005094 -0.000003864 16 1 -0.000012139 0.000008359 -0.000009758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030611 RMS 0.000013619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013949 RMS 0.000006471 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.00D-06 DEPred=-8.97D-07 R= 1.12D+00 SS= 1.41D+00 RLast= 2.11D-02 DXNew= 6.0110D-01 6.3311D-02 Trust test= 1.12D+00 RLast= 2.11D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01702 0.01757 Eigenvalues --- 0.03139 0.03198 0.03198 0.03334 0.04027 Eigenvalues --- 0.04034 0.04917 0.05390 0.09217 0.09344 Eigenvalues --- 0.12844 0.12942 0.14115 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16106 0.21693 0.21948 Eigenvalues --- 0.22000 0.22063 0.27283 0.30173 0.31460 Eigenvalues --- 0.35101 0.35331 0.35424 0.35448 0.36369 Eigenvalues --- 0.36417 0.36649 0.36715 0.36806 0.37734 Eigenvalues --- 0.62905 0.67344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.80429388D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89603 0.20413 -0.12817 0.02400 0.00401 Iteration 1 RMS(Cart)= 0.00009263 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05803 0.00000 0.00001 0.00000 0.00001 2.05804 R2 2.05462 0.00000 0.00002 0.00000 0.00001 2.05463 R3 2.52660 -0.00001 0.00003 -0.00005 -0.00002 2.52658 R4 2.06419 0.00000 0.00001 -0.00001 0.00000 2.06419 R5 2.84368 0.00001 0.00005 0.00002 0.00006 2.84375 R6 2.07879 0.00000 -0.00002 0.00001 -0.00001 2.07877 R7 2.07567 -0.00001 0.00000 -0.00002 -0.00003 2.07565 R8 2.92616 0.00000 0.00003 -0.00001 0.00002 2.92618 R9 2.07879 0.00000 -0.00002 0.00001 -0.00001 2.07877 R10 2.07567 -0.00001 0.00000 -0.00002 -0.00003 2.07565 R11 2.84368 0.00001 0.00005 0.00002 0.00006 2.84375 R12 2.06419 0.00000 0.00001 -0.00001 0.00000 2.06419 R13 2.52660 -0.00001 0.00003 -0.00005 -0.00002 2.52658 R14 2.05803 0.00000 0.00001 0.00000 0.00001 2.05804 R15 2.05462 0.00000 0.00002 0.00000 0.00001 2.05463 A1 2.03502 -0.00001 -0.00004 -0.00003 -0.00007 2.03495 A2 2.12342 0.00000 0.00004 -0.00006 -0.00002 2.12340 A3 2.12474 0.00001 0.00000 0.00010 0.00010 2.12484 A4 2.07413 0.00001 0.00008 0.00000 0.00008 2.07422 A5 2.18786 0.00000 -0.00003 0.00002 -0.00001 2.18785 A6 2.02116 -0.00001 -0.00005 -0.00002 -0.00007 2.02109 A7 1.91279 0.00001 0.00002 0.00006 0.00008 1.91288 A8 1.91524 0.00000 0.00001 -0.00005 -0.00004 1.91520 A9 1.96716 -0.00001 -0.00010 0.00001 -0.00009 1.96708 A10 1.86302 0.00000 0.00007 0.00001 0.00008 1.86310 A11 1.88901 0.00000 0.00000 -0.00001 -0.00001 1.88899 A12 1.91355 0.00000 0.00000 -0.00002 -0.00001 1.91353 A13 1.88901 0.00000 0.00000 -0.00001 -0.00001 1.88899 A14 1.91355 0.00000 0.00000 -0.00002 -0.00001 1.91353 A15 1.96716 -0.00001 -0.00010 0.00001 -0.00009 1.96708 A16 1.86302 0.00000 0.00007 0.00001 0.00008 1.86310 A17 1.91279 0.00001 0.00002 0.00006 0.00008 1.91288 A18 1.91524 0.00000 0.00001 -0.00005 -0.00004 1.91520 A19 2.02116 -0.00001 -0.00005 -0.00002 -0.00007 2.02109 A20 2.18786 0.00000 -0.00003 0.00002 -0.00001 2.18785 A21 2.07413 0.00001 0.00008 0.00000 0.00008 2.07422 A22 2.12342 0.00000 0.00004 -0.00006 -0.00002 2.12340 A23 2.12474 0.00001 0.00000 0.00010 0.00010 2.12484 A24 2.03502 -0.00001 -0.00004 -0.00003 -0.00007 2.03495 D1 3.14113 0.00001 0.00017 0.00011 0.00027 3.14141 D2 0.00828 0.00000 0.00001 0.00003 0.00004 0.00832 D3 -0.00467 0.00000 -0.00002 0.00002 0.00000 -0.00467 D4 -3.13752 -0.00001 -0.00018 -0.00005 -0.00023 -3.13775 D5 -2.09588 0.00000 -0.00017 0.00007 -0.00011 -2.09599 D6 -0.05542 0.00001 -0.00007 0.00009 0.00001 -0.05541 D7 2.08248 0.00000 -0.00012 0.00004 -0.00009 2.08239 D8 1.05421 -0.00001 -0.00033 0.00000 -0.00033 1.05388 D9 3.09467 0.00000 -0.00023 0.00001 -0.00021 3.09446 D10 -1.05061 0.00000 -0.00028 -0.00004 -0.00032 -1.05092 D11 -1.02320 0.00000 -0.00004 0.00008 0.00004 -1.02316 D12 1.00273 0.00001 0.00005 0.00007 0.00012 1.00285 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11566 0.00000 0.00009 -0.00001 0.00008 -1.11558 D16 1.02320 0.00000 0.00004 -0.00008 -0.00004 1.02316 D17 1.11566 0.00000 -0.00009 0.00001 -0.00008 1.11558 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00273 -0.00001 -0.00005 -0.00007 -0.00012 -1.00285 D20 1.05061 0.00000 0.00028 0.00004 0.00032 1.05092 D21 -2.08248 0.00000 0.00012 -0.00004 0.00009 -2.08239 D22 -1.05421 0.00001 0.00033 0.00000 0.00033 -1.05388 D23 2.09588 0.00000 0.00017 -0.00007 0.00011 2.09599 D24 -3.09467 0.00000 0.00023 -0.00001 0.00021 -3.09446 D25 0.05542 -0.00001 0.00007 -0.00009 -0.00001 0.05541 D26 -0.00828 0.00000 -0.00001 -0.00003 -0.00004 -0.00832 D27 3.13752 0.00001 0.00018 0.00005 0.00023 3.13775 D28 -3.14113 -0.00001 -0.00017 -0.00011 -0.00027 -3.14141 D29 0.00467 0.00000 0.00002 -0.00002 0.00000 0.00467 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.678006D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.337 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0923 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5048 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0984 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5485 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0984 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5048 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0923 -DE/DX = 0.0 ! ! R13 R(12,14) 1.337 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0891 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5979 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.663 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7387 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8391 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3552 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.804 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.595 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7352 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.7101 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.7434 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.2323 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6381 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.2323 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6381 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.7101 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7434 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.595 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7352 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.804 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.3552 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8391 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.663 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7387 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5979 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9737 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.4744 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2675 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7669 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.0852 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.1755 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 119.3176 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.402 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 177.3116 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.1953 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.6252 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.4524 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.9224 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.6252 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.9224 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4524 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.1953 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -119.3176 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -60.402 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.0852 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -177.3116 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.1755 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.4744 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.7669 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9737 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133179 -0.226632 3.005928 2 1 0 -0.111803 -1.314879 3.042202 3 1 0 -0.388114 0.286323 3.930060 4 6 0 0.144681 0.443752 1.882986 5 1 0 0.109051 1.535384 1.898533 6 6 0 0.501416 -0.181233 0.561399 7 1 0 1.501566 0.156244 0.251705 8 1 0 0.555342 -1.272928 0.669902 9 6 0 -0.501416 0.181233 -0.561399 10 1 0 -1.501566 -0.156244 -0.251705 11 1 0 -0.555342 1.272928 -0.669902 12 6 0 -0.144681 -0.443752 -1.882986 13 1 0 -0.109051 -1.535384 -1.898533 14 6 0 0.133179 0.226632 -3.005928 15 1 0 0.111803 1.314879 -3.042202 16 1 0 0.388114 -0.286323 -3.930060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089061 0.000000 3 H 1.087260 1.851617 0.000000 4 C 1.337019 2.121874 2.121123 0.000000 5 H 2.095161 3.079084 2.436068 1.092324 0.000000 6 C 2.525965 2.795635 3.515359 1.504812 2.211030 7 H 3.225637 3.543168 4.137403 2.141232 2.559915 8 H 2.650626 2.464681 3.734970 2.141776 3.097632 9 C 3.609401 3.921236 4.494116 2.541923 2.873615 10 H 3.534064 3.758151 4.350035 2.761708 3.174779 11 H 3.992321 4.546778 4.707548 2.773951 2.665926 12 C 4.893747 5.001742 5.863768 3.879941 4.275658 13 H 5.076136 4.945654 6.113018 4.275658 4.888241 14 C 6.034800 6.246291 6.955806 4.893747 5.076136 15 H 6.246291 6.632164 7.065429 5.001742 4.945654 16 H 6.955806 7.065429 7.919087 5.863768 6.113018 6 7 8 9 10 6 C 0.000000 7 H 1.100046 0.000000 8 H 1.098398 1.764302 0.000000 9 C 1.548459 2.161873 2.178858 0.000000 10 H 2.161873 3.061024 2.515395 1.100046 0.000000 11 H 2.178858 2.515395 3.083841 1.098398 1.764302 12 C 2.541923 2.761708 2.773951 1.504812 2.141232 13 H 2.873615 3.174779 2.665926 2.211030 2.559915 14 C 3.609401 3.534064 3.992321 2.525965 3.225637 15 H 3.921236 3.758151 4.546778 2.795635 3.543168 16 H 4.494116 4.350035 4.707548 3.515359 4.137403 11 12 13 14 15 11 H 0.000000 12 C 2.141776 0.000000 13 H 3.097632 1.092324 0.000000 14 C 2.650626 1.337019 2.095161 0.000000 15 H 2.464681 2.121874 3.079084 1.089061 0.000000 16 H 3.734970 2.121123 2.436068 1.087260 1.851617 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133179 -0.226632 3.005928 2 1 0 -0.111803 -1.314879 3.042202 3 1 0 -0.388114 0.286323 3.930060 4 6 0 0.144681 0.443752 1.882986 5 1 0 0.109051 1.535384 1.898533 6 6 0 0.501416 -0.181233 0.561399 7 1 0 1.501566 0.156244 0.251705 8 1 0 0.555342 -1.272928 0.669902 9 6 0 -0.501416 0.181233 -0.561399 10 1 0 -1.501566 -0.156244 -0.251705 11 1 0 -0.555342 1.272928 -0.669902 12 6 0 -0.144681 -0.443752 -1.882986 13 1 0 -0.109051 -1.535384 -1.898533 14 6 0 0.133179 0.226632 -3.005928 15 1 0 0.111803 1.314879 -3.042202 16 1 0 0.388114 -0.286323 -3.930060 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3366517 1.3297852 1.3089093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.19836 -10.19836 -10.19565 -10.19546 -10.18673 Alpha occ. eigenvalues -- -10.18673 -0.81749 -0.77746 -0.71828 -0.63919 Alpha occ. eigenvalues -- -0.56394 -0.55582 -0.48278 -0.46681 -0.44804 Alpha occ. eigenvalues -- -0.40990 -0.40850 -0.38840 -0.35915 -0.34616 Alpha occ. eigenvalues -- -0.33799 -0.26897 -0.25696 Alpha virt. eigenvalues -- -0.00279 0.00095 0.01232 0.01990 0.02505 Alpha virt. eigenvalues -- 0.03832 0.03980 0.05065 0.06645 0.06910 Alpha virt. eigenvalues -- 0.07585 0.08212 0.08236 0.10245 0.10496 Alpha virt. eigenvalues -- 0.11061 0.11834 0.12306 0.15008 0.15403 Alpha virt. eigenvalues -- 0.15971 0.16710 0.18409 0.18786 0.20137 Alpha virt. eigenvalues -- 0.20191 0.21998 0.22462 0.24037 0.24456 Alpha virt. eigenvalues -- 0.25245 0.26857 0.27382 0.27502 0.28347 Alpha virt. eigenvalues -- 0.33874 0.35713 0.37282 0.37933 0.41399 Alpha virt. eigenvalues -- 0.43150 0.59156 0.61087 0.64785 0.66275 Alpha virt. eigenvalues -- 0.66782 0.68378 0.68753 0.70543 0.73086 Alpha virt. eigenvalues -- 0.74577 0.75675 0.78967 0.80815 0.83695 Alpha virt. eigenvalues -- 0.84224 0.92108 0.92449 0.94762 0.95643 Alpha virt. eigenvalues -- 0.96404 0.99494 1.01079 1.02958 1.04062 Alpha virt. eigenvalues -- 1.08519 1.10033 1.12853 1.17088 1.21460 Alpha virt. eigenvalues -- 1.21548 1.30698 1.32200 1.35512 1.38044 Alpha virt. eigenvalues -- 1.47583 1.48054 1.60724 1.62724 1.68769 Alpha virt. eigenvalues -- 1.71077 1.76024 1.85893 1.92272 1.92699 Alpha virt. eigenvalues -- 1.96234 1.99862 2.00339 2.03535 2.12572 Alpha virt. eigenvalues -- 2.14860 2.21959 2.24715 2.25949 2.36354 Alpha virt. eigenvalues -- 2.36467 2.41125 2.46842 2.54376 2.60576 Alpha virt. eigenvalues -- 2.63514 2.78869 2.79180 2.85001 2.93994 Alpha virt. eigenvalues -- 4.18708 4.23533 4.24464 4.34507 4.42270 Alpha virt. eigenvalues -- 4.54860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142062 0.432450 0.385783 0.483141 0.014305 0.072212 2 H 0.432450 0.517380 -0.035161 -0.128276 0.004844 0.022928 3 H 0.385783 -0.035161 0.509419 -0.054378 -0.006493 0.019553 4 C 0.483141 -0.128276 -0.054378 5.292355 0.307852 0.015025 5 H 0.014305 0.004844 -0.006493 0.307852 0.546666 -0.061502 6 C 0.072212 0.022928 0.019553 0.015025 -0.061502 5.862340 7 H -0.012317 0.000102 -0.000165 -0.022995 -0.002450 0.403761 8 H 0.015814 0.004158 0.000133 -0.080955 0.004325 0.408134 9 C -0.020957 0.001328 -0.001210 0.031186 0.017710 0.024567 10 H -0.001984 0.000019 -0.000040 0.001734 -0.000267 -0.069479 11 H 0.008500 0.000004 0.000010 -0.009862 0.002454 -0.048152 12 C 0.009952 0.002895 0.000040 -0.113992 -0.000475 0.031186 13 H 0.001089 -0.000001 0.000000 -0.000475 0.000000 0.017710 14 C -0.000006 -0.000158 0.000048 0.009952 0.001089 -0.020957 15 H -0.000158 0.000000 0.000000 0.002895 -0.000001 0.001328 16 H 0.000048 0.000000 0.000000 0.000040 0.000000 -0.001210 7 8 9 10 11 12 1 C -0.012317 0.015814 -0.020957 -0.001984 0.008500 0.009952 2 H 0.000102 0.004158 0.001328 0.000019 0.000004 0.002895 3 H -0.000165 0.000133 -0.001210 -0.000040 0.000010 0.000040 4 C -0.022995 -0.080955 0.031186 0.001734 -0.009862 -0.113992 5 H -0.002450 0.004325 0.017710 -0.000267 0.002454 -0.000475 6 C 0.403761 0.408134 0.024567 -0.069479 -0.048152 0.031186 7 H 0.522858 -0.033214 -0.069479 0.004729 -0.004631 0.001734 8 H -0.033214 0.534432 -0.048152 -0.004631 0.004461 -0.009862 9 C -0.069479 -0.048152 5.862340 0.403761 0.408134 0.015025 10 H 0.004729 -0.004631 0.403761 0.522858 -0.033214 -0.022995 11 H -0.004631 0.004461 0.408134 -0.033214 0.534432 -0.080955 12 C 0.001734 -0.009862 0.015025 -0.022995 -0.080955 5.292355 13 H -0.000267 0.002454 -0.061502 -0.002450 0.004325 0.307852 14 C -0.001984 0.008500 0.072212 -0.012317 0.015814 0.483141 15 H 0.000019 0.000004 0.022928 0.000102 0.004158 -0.128276 16 H -0.000040 0.000010 0.019553 -0.000165 0.000133 -0.054378 13 14 15 16 1 C 0.001089 -0.000006 -0.000158 0.000048 2 H -0.000001 -0.000158 0.000000 0.000000 3 H 0.000000 0.000048 0.000000 0.000000 4 C -0.000475 0.009952 0.002895 0.000040 5 H 0.000000 0.001089 -0.000001 0.000000 6 C 0.017710 -0.020957 0.001328 -0.001210 7 H -0.000267 -0.001984 0.000019 -0.000040 8 H 0.002454 0.008500 0.000004 0.000010 9 C -0.061502 0.072212 0.022928 0.019553 10 H -0.002450 -0.012317 0.000102 -0.000165 11 H 0.004325 0.015814 0.004158 0.000133 12 C 0.307852 0.483141 -0.128276 -0.054378 13 H 0.546666 0.014305 0.004844 -0.006493 14 C 0.014305 5.142062 0.432450 0.385783 15 H 0.004844 0.432450 0.517380 -0.035161 16 H -0.006493 0.385783 -0.035161 0.509419 Mulliken atomic charges: 1 1 C -0.529935 2 H 0.177489 3 H 0.182462 4 C 0.266753 5 H 0.171944 6 C -0.677444 7 H 0.214342 8 H 0.194390 9 C -0.677444 10 H 0.214342 11 H 0.194390 12 C 0.266753 13 H 0.171944 14 C -0.529935 15 H 0.177489 16 H 0.182462 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.169983 4 C 0.438696 6 C -0.268713 9 C -0.268713 12 C 0.438696 14 C -0.169983 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 932.5293 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5132 YY= -36.6310 ZZ= -39.9135 XY= 0.1133 XZ= -1.3109 YZ= -0.0783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8273 YY= 3.0549 ZZ= -0.2276 XY= 0.1133 XZ= -1.3109 YZ= -0.0783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.0366 YYYY= -107.6475 ZZZZ= -1087.7247 XXXY= 2.4200 XXXZ= 0.5033 YYYX= 1.2486 YYYZ= 0.4010 ZZZX= -34.7015 ZZZY= 7.3128 XXYY= -37.2768 XXZZ= -233.6974 YYZZ= -195.4550 XXYZ= 0.5494 YYXZ= -0.6245 ZZXY= -2.3445 N-N= 2.112304372799D+02 E-N=-9.640016355874D+02 KE= 2.321724324749D+02 Symmetry AG KE= 1.176445776287D+02 Symmetry AU KE= 1.145278548462D+02 1|1|UNPC-CHWS-268|FOpt|RB3LYP|6-31+G(d)|C6H10|LL4010|29-Nov-2012|0||# opt b3lyp/6-31+g(d) geom=connectivity||Title Card Required||0,1|C,-0.1 331793137,-0.2266320957,3.0059283499|H,-0.1118031993,-1.3148792581,3.0 422021664|H,-0.3881135548,0.2863227155,3.930059946|C,0.1446808414,0.44 3752238,1.8829863398|H,0.1090513537,1.5353840538,1.8985334125|C,0.5014 156586,-0.1812329931,0.5613986518|H,1.5015657782,0.1562442866,0.251705 1319|H,0.5553422364,-1.2729276186,0.6699019107|C,-0.5014156586,0.18123 29931,-0.5613986518|H,-1.5015657782,-0.1562442866,-0.2517051319|H,-0.5 553422364,1.2729276186,-0.6699019107|C,-0.1446808414,-0.443752238,-1.8 829863398|H,-0.1090513537,-1.5353840538,-1.8985334125|C,0.1331793137,0 .2266320957,-3.0059283499|H,0.1118031993,1.3148792581,-3.0422021664|H, 0.3881135548,-0.2863227155,-3.930059946||Version=EM64W-G09RevC.01|Stat e=1-AG|HF=-234.6231752|RMSD=4.731e-009|RMSF=1.362e-005|Dipole=0.,0.,0. |Quadrupole=-2.1019957,2.2712397,-0.1692439,0.084254,-0.9746135,-0.058 2294|PG=CI [X(C6H10)]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 14:39:07 2012.