Entering Link 1 = C:\G09W\l1.exe PID= 1824. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 B.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: IA32W-G09RevB.01 12-Aug-2010 04-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\cope_react_anti 2_reopt.chk -------------------------------------- # opt b3lyp/6-31g(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=1,11=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=1,11=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; ---------------- cope_anti2_reopt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.96007 -0.05247 -0.20983 H -3.00362 -0.97897 -0.75256 H -3.86428 0.52524 -0.18148 C -1.85966 0.34936 0.39003 H -1.85471 1.28418 0.92469 C -0.54928 -0.39866 0.377 H -0.68012 -1.36666 -0.09479 H -0.20997 -0.56995 1.39384 C 0.54928 0.39866 -0.377 H 0.68012 1.36666 0.09479 H 0.20997 0.56995 -1.39384 C 1.85966 -0.34936 -0.39003 H 1.85471 -1.28418 -0.92469 C 2.96007 0.05247 0.20983 H 3.00362 0.97897 0.75256 H 3.86428 -0.52524 0.18148 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) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 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) 109.9612 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9726 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) 109.4122 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3445 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4122 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3445 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) 109.9612 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 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) -6.7722 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2258 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6688 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.2691 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.8156 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2899 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2398 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9374 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) -58.2398 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) 58.9374 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) -174.2691 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8156 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2258 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 -2.960068 -0.052467 -0.209833 2 1 0 -3.003623 -0.978974 -0.752560 3 1 0 -3.864277 0.525242 -0.181480 4 6 0 -1.859661 0.349363 0.390031 5 1 0 -1.854706 1.284180 0.924689 6 6 0 -0.549276 -0.398659 0.376996 7 1 0 -0.680119 -1.366661 -0.094785 8 1 0 -0.209966 -0.569945 1.393838 9 6 0 0.549276 0.398659 -0.376996 10 1 0 0.680119 1.366661 0.094786 11 1 0 0.209966 0.569945 -1.393838 12 6 0 1.859661 -0.349363 -0.390031 13 1 0 1.854706 -1.284180 -0.924689 14 6 0 2.960068 0.052467 0.209833 15 1 0 3.003623 0.978974 0.752560 16 1 0 3.864277 -0.525243 0.181480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 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 2.634105 2.445740 3.704818 2.138014 3.073424 8 H 3.225307 3.546668 4.127354 2.138749 2.522508 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448590 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251031 2.741204 3.185681 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 1.084770 0.000000 8 H 1.085559 1.752655 0.000000 9 C 1.552751 2.169656 2.156501 0.000000 10 H 2.169656 3.058959 2.496043 1.084769 0.000000 11 H 2.156501 2.496043 3.040860 1.085559 1.752655 12 C 2.528584 2.751825 2.741204 1.508912 2.138014 13 H 2.873614 2.668497 3.185681 2.199104 3.073424 14 C 3.542168 3.918887 3.440695 2.505221 2.634105 15 H 3.829101 4.448590 3.624575 2.763418 2.445740 16 H 4.419694 4.629885 4.251031 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 3.546668 2.092521 3.042210 1.074646 0.000000 16 H 4.127354 2.091900 2.416189 1.073380 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 -2.960068 -0.052467 -0.209833 2 1 0 -3.003623 -0.978974 -0.752560 3 1 0 -3.864277 0.525242 -0.181480 4 6 0 -1.859661 0.349363 0.390031 5 1 0 -1.854706 1.284180 0.924689 6 6 0 -0.549276 -0.398659 0.376996 7 1 0 -0.680119 -1.366661 -0.094785 8 1 0 -0.209966 -0.569945 1.393838 9 6 0 0.549276 0.398659 -0.376996 10 1 0 0.680119 1.366661 0.094785 11 1 0 0.209966 0.569945 -1.393838 12 6 0 1.859661 -0.349363 -0.390031 13 1 0 1.854706 -1.284180 -0.924689 14 6 0 2.960068 0.052467 0.209833 15 1 0 3.003623 0.978974 0.752560 16 1 0 3.864277 -0.525242 0.181480 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053251 1.3639166 1.3466840 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0976918158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609538923 A.U. after 13 cycles Convg = 0.4745D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (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) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29671 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53215 0.54913 0.58121 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68471 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75213 0.76898 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87449 0.88792 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19748 1.31240 1.32494 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47135 1.49152 1.60034 1.61918 Alpha virt. eigenvalues -- 1.68260 1.71869 1.75977 1.84562 1.91067 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43406 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80636 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33368 Alpha virt. eigenvalues -- 4.40023 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993778 0.370519 0.366700 0.696102 -0.049099 -0.032570 2 H 0.370519 0.575952 -0.045748 -0.035492 0.006652 -0.013613 3 H 0.366700 -0.045748 0.570551 -0.024942 -0.008985 0.005339 4 C 0.696102 -0.035492 -0.024942 4.758296 0.368931 0.389201 5 H -0.049099 0.006652 -0.008985 0.368931 0.610610 -0.057389 6 C -0.032570 -0.013613 0.005339 0.389201 -0.057389 5.051657 7 H -0.007220 0.007242 0.000047 -0.037346 0.005550 0.369329 8 H 0.001487 0.000174 -0.000224 -0.031326 -0.002378 0.364682 9 C -0.002431 0.000234 -0.000113 -0.043173 -0.001888 0.355139 10 H 0.000078 0.000025 0.000005 -0.002162 0.003953 -0.038303 11 H 0.002030 0.000101 -0.000066 0.000362 -0.000183 -0.043133 12 C -0.000024 -0.000013 0.000002 0.004245 0.000007 -0.043173 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001888 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002431 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.007220 0.001487 -0.002431 0.000078 0.002030 -0.000024 2 H 0.007242 0.000174 0.000234 0.000025 0.000101 -0.000013 3 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 4 C -0.037346 -0.031326 -0.043173 -0.002162 0.000362 0.004245 5 H 0.005550 -0.002378 -0.001888 0.003953 -0.000183 0.000007 6 C 0.369329 0.364682 0.355139 -0.038303 -0.043133 -0.043173 7 H 0.594845 -0.035775 -0.038303 0.005537 -0.004714 -0.002162 8 H -0.035775 0.592120 -0.043133 -0.004714 0.006384 0.000362 9 C -0.038303 -0.043133 5.051657 0.369329 0.364682 0.389201 10 H 0.005537 -0.004714 0.369329 0.594845 -0.035775 -0.037346 11 H -0.004714 0.006384 0.364682 -0.035775 0.592120 -0.031326 12 C -0.002162 0.000362 0.389201 -0.037346 -0.031326 4.758296 13 H 0.003953 -0.000183 -0.057389 0.005550 -0.002378 0.368931 14 C 0.000078 0.002030 -0.032570 -0.007220 0.001487 0.696102 15 H 0.000025 0.000101 -0.013613 0.007242 0.000174 -0.035492 16 H 0.000005 -0.000066 0.005339 0.000047 -0.000224 -0.024942 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002431 0.000234 -0.000113 7 H 0.003953 0.000078 0.000025 0.000005 8 H -0.000183 0.002030 0.000101 -0.000066 9 C -0.057389 -0.032570 -0.013613 0.005339 10 H 0.005550 -0.007220 0.007242 0.000047 11 H -0.002378 0.001487 0.000174 -0.000224 12 C 0.368931 0.696102 -0.035492 -0.024942 13 H 0.610610 -0.049099 0.006652 -0.008985 14 C -0.049099 4.993778 0.370519 0.366700 15 H 0.006652 0.370519 0.575952 -0.045748 16 H -0.008985 0.366700 -0.045748 0.570551 Mulliken atomic charges: 1 1 C -0.339349 2 H 0.133967 3 H 0.137433 4 C -0.042667 5 H 0.124214 6 C -0.302967 7 H 0.138908 8 H 0.150461 9 C -0.302967 10 H 0.138908 11 H 0.150461 12 C -0.042667 13 H 0.124214 14 C -0.339349 15 H 0.133967 16 H 0.137433 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067949 4 C 0.081547 6 C -0.013598 9 C -0.013598 12 C 0.081547 14 C -0.067949 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1608 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= -38.4452 YY= -36.9975 ZZ= -38.9509 XY= -0.6552 XZ= 1.0274 YZ= 2.1514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3140 YY= 1.1337 ZZ= -0.8197 XY= -0.6552 XZ= 1.0274 YZ= 2.1514 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= -1015.3213 YYYY= -99.5205 ZZZZ= -90.5326 XXXY= -9.2790 XXXZ= 25.2607 YYYX= 10.2779 YYYZ= -0.7259 ZZZX= 4.6172 ZZZY= -4.1882 XXYY= -187.5016 XXZZ= -204.2018 YYZZ= -31.0711 XXYZ= 10.8173 YYXZ= 1.4032 ZZXY= 3.8800 N-N= 2.130976918158D+02 E-N=-9.683960983406D+02 KE= 2.325014516626D+02 Symmetry AG KE= 1.178149338608D+02 Symmetry AU KE= 1.146865178018D+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 -0.010476345 -0.002424942 -0.004809205 2 1 -0.000376610 -0.008666813 -0.004984910 3 1 -0.008548309 0.005287916 0.000085630 4 6 0.018987974 -0.005396576 0.005210717 5 1 -0.000190110 0.009053453 0.004852961 6 6 -0.003399069 0.013721159 -0.006510951 7 1 -0.001150860 -0.007715105 -0.002823529 8 1 0.002846085 -0.002123859 0.007736080 9 6 0.003399069 -0.013721159 0.006510951 10 1 0.001150860 0.007715105 0.002823529 11 1 -0.002846085 0.002123859 -0.007736080 12 6 -0.018987974 0.005396576 -0.005210717 13 1 0.000190110 -0.009053453 -0.004852961 14 6 0.010476345 0.002424942 0.004809205 15 1 0.000376610 0.008666813 0.004984910 16 1 0.008548309 -0.005287916 -0.000085630 ------------------------------------------------------------------- Cartesian Forces: Max 0.018987974 RMS 0.007204670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022415186 RMS 0.005336381 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=-4.27320724D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02375241 RMS(Int)= 0.00008716 Iteration 2 RMS(Cart)= 0.00009051 RMS(Int)= 0.00001727 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001727 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.01000 0.00000 0.02698 0.02698 2.05776 R2 2.02840 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.48713 0.02242 0.00000 0.03539 0.03539 2.52252 R4 2.03509 0.01027 0.00000 0.02791 0.02791 2.06300 R5 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R6 2.04992 0.00825 0.00000 0.02302 0.02302 2.07293 R7 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R8 2.93427 0.00013 0.00000 0.00047 0.00047 2.93474 R9 2.04992 0.00825 0.00000 0.02302 0.02302 2.07293 R10 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R11 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R12 2.03509 0.01027 0.00000 0.02791 0.02791 2.06300 R13 2.48713 0.02242 0.00000 0.03539 0.03539 2.52252 R14 2.03079 0.01000 0.00000 0.02698 0.02698 2.05776 R15 2.02840 0.01005 0.00000 0.02700 0.02700 2.05539 A1 2.02998 -0.00011 0.00000 -0.00070 -0.00070 2.02929 A2 2.12621 -0.00021 0.00000 -0.00129 -0.00129 2.12491 A3 2.12699 0.00033 0.00000 0.00199 0.00199 2.12898 A4 2.08880 -0.00114 0.00000 -0.00558 -0.00558 2.08323 A5 2.17827 0.00166 0.00000 0.00737 0.00737 2.18564 A6 2.01597 -0.00052 0.00000 -0.00184 -0.00184 2.01413 A7 1.91918 -0.00117 0.00000 -0.00401 -0.00408 1.91510 A8 1.91938 -0.00056 0.00000 -0.00068 -0.00069 1.91870 A9 1.94340 0.00303 0.00000 0.01630 0.01626 1.95966 A10 1.87998 -0.00009 0.00000 -0.00989 -0.00990 1.87008 A11 1.90960 -0.00025 0.00000 0.00227 0.00225 1.91185 A12 1.89097 -0.00105 0.00000 -0.00485 -0.00486 1.88611 A13 1.90960 -0.00025 0.00000 0.00227 0.00225 1.91185 A14 1.89097 -0.00105 0.00000 -0.00485 -0.00486 1.88611 A15 1.94340 0.00303 0.00000 0.01630 0.01626 1.95966 A16 1.87998 -0.00009 0.00000 -0.00989 -0.00990 1.87008 A17 1.91918 -0.00117 0.00000 -0.00401 -0.00408 1.91510 A18 1.91938 -0.00056 0.00000 -0.00068 -0.00069 1.91870 A19 2.01597 -0.00052 0.00000 -0.00184 -0.00184 2.01413 A20 2.17827 0.00166 0.00000 0.00737 0.00737 2.18564 A21 2.08880 -0.00114 0.00000 -0.00558 -0.00558 2.08323 A22 2.12621 -0.00021 0.00000 -0.00129 -0.00129 2.12491 A23 2.12699 0.00033 0.00000 0.00199 0.00199 2.12898 A24 2.02998 -0.00011 0.00000 -0.00070 -0.00070 2.02929 D1 -3.14141 0.00003 0.00000 0.00019 0.00019 -3.14123 D2 0.01906 0.00008 0.00000 0.00294 0.00294 0.02200 D3 -0.00331 0.00003 0.00000 0.00031 0.00031 -0.00300 D4 -3.12603 0.00009 0.00000 0.00307 0.00307 -3.12296 D5 -0.11820 -0.00060 0.00000 0.00074 0.00075 -0.11745 D6 -2.18560 0.00056 0.00000 0.01573 0.01573 -2.16987 D7 2.00135 0.00029 0.00000 0.01171 0.01169 2.01304 D8 3.04157 -0.00054 0.00000 0.00343 0.00344 3.04501 D9 0.97417 0.00062 0.00000 0.01842 0.01842 0.99259 D10 -1.12207 0.00035 0.00000 0.01440 0.01439 -1.10768 D11 1.01648 -0.00034 0.00000 -0.00719 -0.00722 1.00925 D12 -1.02865 0.00050 0.00000 0.00612 0.00610 -1.02255 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 0.00084 0.00000 0.01331 0.01332 1.10979 D16 -1.01648 0.00034 0.00000 0.00719 0.00722 -1.00925 D17 -1.09646 -0.00084 0.00000 -0.01331 -0.01332 -1.10979 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02865 -0.00050 0.00000 -0.00612 -0.00610 1.02255 D20 1.12207 -0.00035 0.00000 -0.01440 -0.01439 1.10768 D21 -2.00135 -0.00029 0.00000 -0.01171 -0.01169 -2.01304 D22 -3.04157 0.00054 0.00000 -0.00343 -0.00344 -3.04501 D23 0.11820 0.00060 0.00000 -0.00074 -0.00075 0.11745 D24 -0.97417 -0.00062 0.00000 -0.01842 -0.01842 -0.99259 D25 2.18560 -0.00056 0.00000 -0.01573 -0.01573 2.16987 D26 -0.01906 -0.00008 0.00000 -0.00294 -0.00294 -0.02200 D27 3.12603 -0.00009 0.00000 -0.00307 -0.00307 3.12296 D28 3.14141 -0.00003 0.00000 -0.00019 -0.00019 3.14123 D29 0.00331 -0.00003 0.00000 -0.00031 -0.00031 0.00300 Item Value Threshold Converged? Maximum Force 0.022415 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.078289 0.001800 NO RMS Displacement 0.023718 0.001200 NO Predicted change in Energy=-2.163717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990886 -0.056780 -0.211177 2 1 0 -3.041087 -0.997383 -0.757525 3 1 0 -3.905705 0.530662 -0.179008 4 6 0 -1.868983 0.348505 0.387929 5 1 0 -1.862466 1.298590 0.925596 6 6 0 -0.556651 -0.394232 0.371042 7 1 0 -0.691597 -1.373642 -0.104186 8 1 0 -0.216813 -0.577258 1.399061 9 6 0 0.556651 0.394232 -0.371042 10 1 0 0.691597 1.373642 0.104187 11 1 0 0.216813 0.577258 -1.399061 12 6 0 1.868983 -0.348505 -0.387929 13 1 0 1.862466 -1.298590 -0.925596 14 6 0 2.990886 0.056780 0.211177 15 1 0 3.041087 0.997383 0.757525 16 1 0 3.905705 -0.530662 0.179008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088921 0.000000 3 H 1.087666 1.848559 0.000000 4 C 1.334860 2.120686 2.121989 0.000000 5 H 2.098241 3.081159 2.446363 1.091692 0.000000 6 C 2.525540 2.794615 3.517691 1.508031 2.208694 7 H 2.651848 2.467493 3.736637 2.143409 3.093899 8 H 3.249499 3.578252 4.162417 2.146879 2.539911 9 C 3.579663 3.876813 4.468569 2.542012 2.889855 10 H 3.963111 4.505245 4.682521 2.772722 2.683950 11 H 3.478852 3.674911 4.299518 2.756121 3.201211 12 C 4.871824 4.966530 5.844964 3.880742 4.285088 13 H 5.060387 4.915669 6.097159 4.285088 4.903813 14 C 5.997740 6.199544 6.923856 4.871824 5.060387 15 H 6.199544 6.577788 7.025157 4.966530 4.915669 16 H 6.923856 7.025157 7.891306 5.844964 6.097159 6 7 8 9 10 6 C 0.000000 7 H 1.096949 0.000000 8 H 1.098095 1.766182 0.000000 9 C 1.552998 2.180530 2.162245 0.000000 10 H 2.180530 3.082890 2.511557 1.096949 0.000000 11 H 2.162245 2.511557 3.057846 1.098095 1.766182 12 C 2.542012 2.772722 2.756121 1.508031 2.143409 13 H 2.889855 2.683950 3.201211 2.208694 3.093899 14 C 3.579663 3.963111 3.478852 2.525540 2.651848 15 H 3.876813 4.505245 3.674911 2.794615 2.467493 16 H 4.468569 4.682521 4.299518 3.517691 3.736637 11 12 13 14 15 11 H 0.000000 12 C 2.146879 0.000000 13 H 2.539911 1.091692 0.000000 14 C 3.249499 1.334860 2.098241 0.000000 15 H 3.578252 2.120686 3.081159 1.088921 0.000000 16 H 4.162417 2.121989 2.446363 1.087666 1.848559 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 -2.990886 -0.056780 -0.211177 2 1 0 -3.041087 -0.997383 -0.757525 3 1 0 -3.905705 0.530662 -0.179008 4 6 0 -1.868983 0.348505 0.387929 5 1 0 -1.862466 1.298590 0.925596 6 6 0 -0.556651 -0.394232 0.371042 7 1 0 -0.691597 -1.373642 -0.104187 8 1 0 -0.216813 -0.577258 1.399061 9 6 0 0.556651 0.394232 -0.371042 10 1 0 0.691597 1.373642 0.104187 11 1 0 0.216813 0.577258 -1.399061 12 6 0 1.868983 -0.348505 -0.387929 13 1 0 1.862466 -1.298590 -0.925596 14 6 0 2.990886 0.056780 0.211177 15 1 0 3.041087 0.997383 0.757525 16 1 0 3.905705 -0.530662 0.179008 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8669484 1.3406454 1.3225532 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4130704486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (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) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611606893 A.U. after 11 cycles Convg = 0.4621D-08 -V/T = 2.0104 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 0.000582411 0.000696325 0.000692908 2 1 0.000346526 0.000215140 0.000177040 3 1 0.000529450 -0.000140373 0.000285889 4 6 0.000914179 -0.001763767 -0.000618558 5 1 -0.000666591 0.000203430 -0.000322604 6 6 -0.001001813 0.003022796 -0.001696479 7 1 0.000182228 -0.000580258 0.000105508 8 1 -0.000056086 -0.000618472 0.000526682 9 6 0.001001813 -0.003022796 0.001696479 10 1 -0.000182228 0.000580258 -0.000105508 11 1 0.000056086 0.000618472 -0.000526682 12 6 -0.000914179 0.001763767 0.000618558 13 1 0.000666591 -0.000203430 0.000322604 14 6 -0.000582411 -0.000696325 -0.000692908 15 1 -0.000346526 -0.000215140 -0.000177040 16 1 -0.000529450 0.000140373 -0.000285889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022796 RMS 0.000932419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001981151 RMS 0.000583979 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= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3710D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04087 Eigenvalues --- 0.04089 0.05358 0.05417 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21834 0.21955 Eigenvalues --- 0.22001 0.22003 0.27327 0.30850 0.31460 Eigenvalues --- 0.34867 0.35331 0.35391 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62905 0.67132 RFO step: Lambda=-9.94785206D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01792. Iteration 1 RMS(Cart)= 0.00889488 RMS(Int)= 0.00003437 Iteration 2 RMS(Cart)= 0.00004732 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 ClnCor: largest displacement from symmetrization is 1.84D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 -0.00029 -0.00048 0.00025 -0.00024 2.05753 R2 2.05539 -0.00051 -0.00048 -0.00033 -0.00081 2.05458 R3 2.52252 -0.00198 -0.00063 -0.00173 -0.00236 2.52016 R4 2.06300 0.00002 -0.00050 0.00111 0.00061 2.06361 R5 2.84977 -0.00187 0.00003 -0.00588 -0.00585 2.84391 R6 2.07293 0.00045 -0.00041 0.00213 0.00172 2.07465 R7 2.07510 0.00058 -0.00042 0.00251 0.00209 2.07719 R8 2.93474 -0.00153 -0.00001 -0.00547 -0.00548 2.92926 R9 2.07293 0.00045 -0.00041 0.00213 0.00172 2.07465 R10 2.07510 0.00058 -0.00042 0.00251 0.00209 2.07719 R11 2.84977 -0.00187 0.00003 -0.00588 -0.00585 2.84391 R12 2.06300 0.00002 -0.00050 0.00111 0.00061 2.06361 R13 2.52252 -0.00198 -0.00063 -0.00173 -0.00236 2.52016 R14 2.05776 -0.00029 -0.00048 0.00025 -0.00024 2.05753 R15 2.05539 -0.00051 -0.00048 -0.00033 -0.00081 2.05458 A1 2.02929 0.00044 0.00001 0.00266 0.00267 2.03196 A2 2.12491 -0.00024 0.00002 -0.00154 -0.00151 2.12340 A3 2.12898 -0.00020 -0.00004 -0.00113 -0.00117 2.12781 A4 2.08323 -0.00078 0.00010 -0.00493 -0.00483 2.07839 A5 2.18564 0.00002 -0.00013 0.00040 0.00026 2.18591 A6 2.01413 0.00075 0.00003 0.00459 0.00462 2.01876 A7 1.91510 0.00003 0.00007 0.00127 0.00134 1.91644 A8 1.91870 -0.00021 0.00001 -0.00115 -0.00114 1.91756 A9 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A10 1.87008 -0.00024 0.00018 -0.00544 -0.00527 1.86481 A11 1.91185 -0.00009 -0.00004 0.00033 0.00029 1.91214 A12 1.88611 0.00013 0.00009 0.00117 0.00126 1.88737 A13 1.91185 -0.00009 -0.00004 0.00033 0.00029 1.91214 A14 1.88611 0.00013 0.00009 0.00117 0.00126 1.88737 A15 1.95966 0.00036 -0.00029 0.00339 0.00309 1.96275 A16 1.87008 -0.00024 0.00018 -0.00544 -0.00527 1.86481 A17 1.91510 0.00003 0.00007 0.00127 0.00134 1.91644 A18 1.91870 -0.00021 0.00001 -0.00115 -0.00114 1.91756 A19 2.01413 0.00075 0.00003 0.00459 0.00462 2.01876 A20 2.18564 0.00002 -0.00013 0.00040 0.00026 2.18591 A21 2.08323 -0.00078 0.00010 -0.00493 -0.00483 2.07839 A22 2.12491 -0.00024 0.00002 -0.00154 -0.00151 2.12340 A23 2.12898 -0.00020 -0.00004 -0.00113 -0.00117 2.12781 A24 2.02929 0.00044 0.00001 0.00266 0.00267 2.03196 D1 -3.14123 -0.00001 0.00000 0.00044 0.00043 -3.14080 D2 0.02200 -0.00008 -0.00005 -0.00310 -0.00315 0.01885 D3 -0.00300 -0.00010 -0.00001 -0.00241 -0.00242 -0.00542 D4 -3.12296 -0.00017 -0.00005 -0.00595 -0.00600 -3.12896 D5 -0.11745 -0.00005 -0.00001 0.01411 0.01410 -0.10335 D6 -2.16987 0.00035 -0.00028 0.02067 0.02039 -2.14949 D7 2.01304 0.00010 -0.00021 0.01774 0.01753 2.03058 D8 3.04501 -0.00011 -0.00006 0.01080 0.01073 3.05575 D9 0.99259 0.00030 -0.00033 0.01736 0.01702 1.00961 D10 -1.10768 0.00005 -0.00026 0.01443 0.01417 -1.09351 D11 1.00925 -0.00022 0.00013 -0.00415 -0.00402 1.00523 D12 -1.02255 0.00005 -0.00011 0.00150 0.00139 -1.02116 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 1.10979 0.00027 -0.00024 0.00565 0.00541 1.11520 D16 -1.00925 0.00022 -0.00013 0.00415 0.00402 -1.00523 D17 -1.10979 -0.00027 0.00024 -0.00565 -0.00541 -1.11520 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02255 -0.00005 0.00011 -0.00150 -0.00139 1.02116 D20 1.10768 -0.00005 0.00026 -0.01443 -0.01417 1.09351 D21 -2.01304 -0.00010 0.00021 -0.01774 -0.01753 -2.03058 D22 -3.04501 0.00011 0.00006 -0.01080 -0.01073 -3.05575 D23 0.11745 0.00005 0.00001 -0.01411 -0.01410 0.10335 D24 -0.99259 -0.00030 0.00033 -0.01736 -0.01702 -1.00961 D25 2.16987 -0.00035 0.00028 -0.02067 -0.02039 2.14949 D26 -0.02200 0.00008 0.00005 0.00310 0.00315 -0.01885 D27 3.12296 0.00017 0.00005 0.00595 0.00600 3.12896 D28 3.14123 0.00001 0.00000 -0.00044 -0.00043 3.14080 D29 0.00300 0.00010 0.00001 0.00241 0.00242 0.00542 Item Value Threshold Converged? Maximum Force 0.001981 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.023891 0.001800 NO RMS Displacement 0.008896 0.001200 NO Predicted change in Energy=-5.129901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992075 -0.058031 -0.208807 2 1 0 -3.043924 -1.001798 -0.749261 3 1 0 -3.906310 0.529249 -0.171957 4 6 0 -1.867844 0.349859 0.381316 5 1 0 -1.863320 1.303712 0.912954 6 6 0 -0.559355 -0.393382 0.364792 7 1 0 -0.693344 -1.371763 -0.114903 8 1 0 -0.226312 -0.586354 1.394396 9 6 0 0.559355 0.393382 -0.364792 10 1 0 0.693344 1.371763 0.114903 11 1 0 0.226312 0.586354 -1.394395 12 6 0 1.867844 -0.349859 -0.381316 13 1 0 1.863320 -1.303712 -0.912954 14 6 0 2.992075 0.058031 0.208807 15 1 0 3.043924 1.001798 0.749261 16 1 0 3.906310 -0.529249 0.171957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088796 0.000000 3 H 1.087236 1.849620 0.000000 4 C 1.333609 2.118571 2.119819 0.000000 5 H 2.094464 3.077688 2.439392 1.092015 0.000000 6 C 2.521825 2.790048 3.513041 1.504933 2.209283 7 H 2.649316 2.462623 3.733665 2.142350 3.095722 8 H 3.240190 3.564659 4.152158 2.144167 2.546356 9 C 3.583401 3.883036 4.471891 2.539659 2.886293 10 H 3.966285 4.510848 4.684969 2.770370 2.679188 11 H 3.489824 3.692272 4.310010 2.755825 3.194530 12 C 4.871729 4.968489 5.844444 3.876414 4.281473 13 H 5.061858 4.919247 6.098971 4.281473 4.901065 14 C 5.999827 6.202775 6.924937 4.871729 5.061858 15 H 6.202775 6.581935 7.026927 4.968489 4.919247 16 H 6.924937 7.026927 7.891498 5.844444 6.098971 6 7 8 9 10 6 C 0.000000 7 H 1.097857 0.000000 8 H 1.099199 1.764360 0.000000 9 C 1.550098 2.178861 2.161457 0.000000 10 H 2.178861 3.082637 2.513383 1.097857 0.000000 11 H 2.161457 2.513383 3.058998 1.099199 1.764360 12 C 2.539659 2.770370 2.755825 1.504933 2.142350 13 H 2.886293 2.679188 3.194530 2.209283 3.095722 14 C 3.583401 3.966285 3.489824 2.521825 2.649316 15 H 3.883036 4.510848 3.692272 2.790048 2.462623 16 H 4.471891 4.684969 4.310010 3.513041 3.733665 11 12 13 14 15 11 H 0.000000 12 C 2.144167 0.000000 13 H 2.546356 1.092015 0.000000 14 C 3.240190 1.333609 2.094464 0.000000 15 H 3.564659 2.118571 3.077688 1.088796 0.000000 16 H 4.152158 2.119819 2.439392 1.087236 1.849620 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 -2.992075 -0.058031 -0.208807 2 1 0 -3.043924 -1.001798 -0.749261 3 1 0 -3.906310 0.529249 -0.171957 4 6 0 -1.867844 0.349859 0.381316 5 1 0 -1.863320 1.303712 0.912954 6 6 0 -0.559355 -0.393382 0.364792 7 1 0 -0.693344 -1.371763 -0.114903 8 1 0 -0.226312 -0.586354 1.394396 9 6 0 0.559355 0.393382 -0.364792 10 1 0 0.693344 1.371763 0.114903 11 1 0 0.226312 0.586354 -1.394396 12 6 0 1.867844 -0.349859 -0.381316 13 1 0 1.863320 -1.303712 -0.912954 14 6 0 2.992075 0.058031 0.208807 15 1 0 3.043924 1.001798 0.749261 16 1 0 3.906310 -0.529249 0.171957 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0098041 1.3408342 1.3219883 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5641925627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (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) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611674758 A.U. after 9 cycles Convg = 0.6501D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268379 -0.000005026 0.000139871 2 1 0.000072304 0.000186686 0.000054343 3 1 0.000231815 -0.000100518 0.000056581 4 6 0.000276891 -0.000360909 0.000002927 5 1 -0.000117110 -0.000023549 -0.000230757 6 6 -0.000106973 0.000966012 -0.000549741 7 1 0.000023252 -0.000036791 0.000095776 8 1 -0.000053150 -0.000249281 0.000079583 9 6 0.000106973 -0.000966012 0.000549741 10 1 -0.000023252 0.000036791 -0.000095776 11 1 0.000053150 0.000249281 -0.000079583 12 6 -0.000276891 0.000360909 -0.000002927 13 1 0.000117110 0.000023549 0.000230757 14 6 0.000268379 0.000005026 -0.000139871 15 1 -0.000072304 -0.000186686 -0.000054343 16 1 -0.000231815 0.000100518 -0.000056581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966012 RMS 0.000274268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000405407 RMS 0.000142379 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= -6.79D-05 DEPred=-5.13D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.98D-02 DXNew= 5.6693D-01 1.7940D-01 Trust test= 1.32D+00 RLast= 5.98D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00648 0.01703 0.01707 Eigenvalues --- 0.03148 0.03198 0.03198 0.03221 0.04058 Eigenvalues --- 0.04058 0.04988 0.05405 0.09176 0.09292 Eigenvalues --- 0.12814 0.12879 0.15554 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.21268 0.21947 Eigenvalues --- 0.22000 0.22025 0.27182 0.31460 0.31858 Eigenvalues --- 0.35056 0.35331 0.35424 0.35481 0.36369 Eigenvalues --- 0.36434 0.36649 0.36714 0.36806 0.37343 Eigenvalues --- 0.62905 0.68118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.73892945D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50542 -0.50542 Iteration 1 RMS(Cart)= 0.01144527 RMS(Int)= 0.00004648 Iteration 2 RMS(Cart)= 0.00006572 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 ClnCor: largest displacement from symmetrization is 2.48D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05753 -0.00019 -0.00012 -0.00041 -0.00053 2.05700 R2 2.05458 -0.00025 -0.00041 -0.00041 -0.00082 2.05376 R3 2.52016 -0.00017 -0.00120 0.00085 -0.00035 2.51981 R4 2.06361 -0.00013 0.00031 -0.00044 -0.00014 2.06347 R5 2.84391 -0.00031 -0.00296 0.00055 -0.00241 2.84150 R6 2.07465 -0.00001 0.00087 -0.00039 0.00048 2.07512 R7 2.07719 0.00010 0.00106 -0.00003 0.00102 2.07821 R8 2.92926 -0.00041 -0.00277 -0.00029 -0.00306 2.92620 R9 2.07465 -0.00001 0.00087 -0.00039 0.00048 2.07512 R10 2.07719 0.00010 0.00106 -0.00003 0.00102 2.07821 R11 2.84391 -0.00031 -0.00296 0.00055 -0.00241 2.84150 R12 2.06361 -0.00013 0.00031 -0.00044 -0.00014 2.06347 R13 2.52016 -0.00017 -0.00120 0.00085 -0.00035 2.51981 R14 2.05753 -0.00019 -0.00012 -0.00041 -0.00053 2.05700 R15 2.05458 -0.00025 -0.00041 -0.00041 -0.00082 2.05376 A1 2.03196 0.00008 0.00135 -0.00018 0.00117 2.03313 A2 2.12340 -0.00001 -0.00077 0.00040 -0.00036 2.12304 A3 2.12781 -0.00007 -0.00059 -0.00021 -0.00080 2.12701 A4 2.07839 -0.00025 -0.00244 -0.00046 -0.00291 2.07548 A5 2.18591 0.00016 0.00013 0.00112 0.00126 2.18716 A6 2.01876 0.00008 0.00234 -0.00066 0.00168 2.02044 A7 1.91644 -0.00011 0.00068 -0.00104 -0.00037 1.91608 A8 1.91756 -0.00010 -0.00058 -0.00012 -0.00070 1.91685 A9 1.96275 0.00033 0.00156 0.00213 0.00369 1.96644 A10 1.86481 -0.00007 -0.00266 -0.00135 -0.00402 1.86080 A11 1.91214 -0.00003 0.00014 0.00039 0.00053 1.91266 A12 1.88737 -0.00003 0.00064 -0.00016 0.00047 1.88784 A13 1.91214 -0.00003 0.00014 0.00039 0.00053 1.91266 A14 1.88737 -0.00003 0.00064 -0.00016 0.00047 1.88784 A15 1.96275 0.00033 0.00156 0.00213 0.00369 1.96644 A16 1.86481 -0.00007 -0.00266 -0.00135 -0.00402 1.86080 A17 1.91644 -0.00011 0.00068 -0.00104 -0.00037 1.91608 A18 1.91756 -0.00010 -0.00058 -0.00012 -0.00070 1.91685 A19 2.01876 0.00008 0.00234 -0.00066 0.00168 2.02044 A20 2.18591 0.00016 0.00013 0.00112 0.00126 2.18716 A21 2.07839 -0.00025 -0.00244 -0.00046 -0.00291 2.07548 A22 2.12340 -0.00001 -0.00077 0.00040 -0.00036 2.12304 A23 2.12781 -0.00007 -0.00059 -0.00021 -0.00080 2.12701 A24 2.03196 0.00008 0.00135 -0.00018 0.00117 2.03313 D1 -3.14080 -0.00005 0.00022 -0.00208 -0.00187 3.14052 D2 0.01885 -0.00007 -0.00159 -0.00233 -0.00392 0.01493 D3 -0.00542 -0.00002 -0.00123 0.00035 -0.00088 -0.00631 D4 -3.12896 -0.00004 -0.00303 0.00010 -0.00293 -3.13189 D5 -0.10335 -0.00002 0.00713 0.01145 0.01857 -0.08478 D6 -2.14949 0.00019 0.01030 0.01378 0.02409 -2.12540 D7 2.03058 0.00009 0.00886 0.01266 0.02152 2.05210 D8 3.05575 -0.00003 0.00542 0.01121 0.01663 3.07237 D9 1.00961 0.00017 0.00860 0.01354 0.02214 1.03175 D10 -1.09351 0.00007 0.00716 0.01242 0.01958 -1.07393 D11 1.00523 -0.00006 -0.00203 -0.00040 -0.00243 1.00280 D12 -1.02116 0.00005 0.00070 0.00109 0.00180 -1.01936 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 1.11520 0.00011 0.00274 0.00149 0.00423 1.11943 D16 -1.00523 0.00006 0.00203 0.00040 0.00243 -1.00280 D17 -1.11520 -0.00011 -0.00274 -0.00149 -0.00423 -1.11943 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02116 -0.00005 -0.00070 -0.00109 -0.00180 1.01936 D20 1.09351 -0.00007 -0.00716 -0.01242 -0.01958 1.07393 D21 -2.03058 -0.00009 -0.00886 -0.01266 -0.02152 -2.05210 D22 -3.05575 0.00003 -0.00542 -0.01121 -0.01663 -3.07237 D23 0.10335 0.00002 -0.00713 -0.01145 -0.01857 0.08478 D24 -1.00961 -0.00017 -0.00860 -0.01354 -0.02214 -1.03175 D25 2.14949 -0.00019 -0.01030 -0.01378 -0.02409 2.12540 D26 -0.01885 0.00007 0.00159 0.00233 0.00392 -0.01493 D27 3.12896 0.00004 0.00303 -0.00010 0.00293 3.13189 D28 3.14080 0.00005 -0.00022 0.00208 0.00187 -3.14052 D29 0.00542 0.00002 0.00123 -0.00035 0.00088 0.00631 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.030183 0.001800 NO RMS Displacement 0.011438 0.001200 NO Predicted change in Energy=-1.661576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997975 -0.060614 -0.205244 2 1 0 -3.053626 -1.007680 -0.738944 3 1 0 -3.910753 0.527960 -0.165820 4 6 0 -1.869497 0.350711 0.373872 5 1 0 -1.863421 1.309177 0.896982 6 6 0 -0.562901 -0.393285 0.357656 7 1 0 -0.696660 -1.368749 -0.128576 8 1 0 -0.237126 -0.597524 1.387988 9 6 0 0.562901 0.393285 -0.357656 10 1 0 0.696660 1.368749 0.128576 11 1 0 0.237126 0.597524 -1.387988 12 6 0 1.869497 -0.350711 -0.373872 13 1 0 1.863421 -1.309177 -0.896982 14 6 0 2.997975 0.060614 0.205244 15 1 0 3.053626 1.007680 0.738944 16 1 0 3.910753 -0.527960 0.165820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088516 0.000000 3 H 1.086802 1.849684 0.000000 4 C 1.333426 2.117958 2.118824 0.000000 5 H 2.092473 3.075820 2.435450 1.091943 0.000000 6 C 2.521331 2.789933 3.511529 1.503658 2.209209 7 H 2.648234 2.461343 3.732196 2.141155 3.095867 8 H 3.232483 3.553131 4.144463 2.142945 2.553710 9 C 3.592922 3.897095 4.479790 2.540375 2.880974 10 H 3.975530 4.523787 4.692745 2.771594 2.673577 11 H 3.506837 3.718466 4.324747 2.757342 3.184311 12 C 4.879024 4.980163 5.850354 3.877008 4.278432 13 H 5.066614 4.928816 6.103340 4.278432 4.895247 14 C 6.011206 6.217283 6.934452 4.879024 5.066614 15 H 6.217283 6.598814 7.039269 4.980163 4.928816 16 H 6.934452 7.039269 7.899425 5.850354 6.103340 6 7 8 9 10 6 C 0.000000 7 H 1.098109 0.000000 8 H 1.099740 1.762364 0.000000 9 C 1.548480 2.178011 2.160791 0.000000 10 H 2.178011 3.082428 2.514817 1.098109 0.000000 11 H 2.160791 2.514817 3.059265 1.099740 1.762364 12 C 2.540375 2.771594 2.757342 1.503658 2.141155 13 H 2.880974 2.673577 3.184311 2.209209 3.095867 14 C 3.592922 3.975530 3.506837 2.521331 2.648234 15 H 3.897095 4.523787 3.718466 2.789933 2.461343 16 H 4.479790 4.692745 4.324747 3.511529 3.732196 11 12 13 14 15 11 H 0.000000 12 C 2.142945 0.000000 13 H 2.553710 1.091943 0.000000 14 C 3.232483 1.333426 2.092473 0.000000 15 H 3.553131 2.117958 3.075820 1.088516 0.000000 16 H 4.144463 2.118824 2.435450 1.086802 1.849684 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 -2.997975 -0.060614 -0.205244 2 1 0 -3.053626 -1.007680 -0.738944 3 1 0 -3.910753 0.527960 -0.165820 4 6 0 -1.869497 0.350711 0.373872 5 1 0 -1.863421 1.309177 0.896982 6 6 0 -0.562901 -0.393285 0.357656 7 1 0 -0.696660 -1.368749 -0.128576 8 1 0 -0.237126 -0.597524 1.387988 9 6 0 0.562901 0.393285 -0.357656 10 1 0 0.696660 1.368749 0.128576 11 1 0 0.237126 0.597524 -1.387988 12 6 0 1.869497 -0.350711 -0.373872 13 1 0 1.863421 -1.309177 -0.896982 14 6 0 2.997975 0.060614 0.205244 15 1 0 3.053626 1.007680 0.738944 16 1 0 3.910753 -0.527960 0.165820 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1755661 1.3373133 1.3176464 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5436315900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611694224 A.U. after 9 cycles Convg = 0.8830D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033178 -0.000165181 -0.000015929 2 1 -0.000049193 0.000014034 -0.000020653 3 1 -0.000037612 -0.000011814 0.000013890 4 6 -0.000187171 0.000289908 -0.000002156 5 1 0.000111538 -0.000016940 -0.000036918 6 6 0.000319613 -0.000325886 0.000104215 7 1 -0.000019332 0.000098243 -0.000029272 8 1 -0.000065163 0.000030744 -0.000035973 9 6 -0.000319613 0.000325886 -0.000104215 10 1 0.000019332 -0.000098243 0.000029272 11 1 0.000065163 -0.000030744 0.000035973 12 6 0.000187171 -0.000289908 0.000002156 13 1 -0.000111538 0.000016940 0.000036918 14 6 0.000033178 0.000165181 0.000015929 15 1 0.000049193 -0.000014034 0.000020653 16 1 0.000037612 0.000011814 -0.000013890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325886 RMS 0.000129613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000228689 RMS 0.000063464 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= -1.95D-05 DEPred=-1.66D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.28D-02 DXNew= 5.6693D-01 2.1849D-01 Trust test= 1.17D+00 RLast= 7.28D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01692 0.01704 Eigenvalues --- 0.03129 0.03198 0.03198 0.03224 0.04027 Eigenvalues --- 0.04030 0.05393 0.05425 0.09193 0.09334 Eigenvalues --- 0.12842 0.12905 0.15928 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16881 0.21793 0.21942 Eigenvalues --- 0.22000 0.22023 0.27210 0.31460 0.33677 Eigenvalues --- 0.35271 0.35331 0.35424 0.35799 0.36369 Eigenvalues --- 0.36522 0.36649 0.36753 0.36806 0.37475 Eigenvalues --- 0.62905 0.69563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.88760607D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35594 -0.47657 0.12063 Iteration 1 RMS(Cart)= 0.00600814 RMS(Int)= 0.00001206 Iteration 2 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05700 0.00000 -0.00016 0.00011 -0.00005 2.05695 R2 2.05376 0.00003 -0.00019 0.00018 -0.00002 2.05374 R3 2.51981 0.00016 0.00016 -0.00004 0.00013 2.51994 R4 2.06347 -0.00003 -0.00012 0.00008 -0.00004 2.06343 R5 2.84150 0.00023 -0.00015 0.00036 0.00021 2.84171 R6 2.07512 -0.00007 -0.00004 0.00000 -0.00004 2.07509 R7 2.07821 -0.00006 0.00011 -0.00003 0.00008 2.07829 R8 2.92620 0.00000 -0.00043 -0.00035 -0.00078 2.92542 R9 2.07512 -0.00007 -0.00004 0.00000 -0.00004 2.07509 R10 2.07821 -0.00006 0.00011 -0.00003 0.00008 2.07829 R11 2.84150 0.00023 -0.00015 0.00036 0.00021 2.84171 R12 2.06347 -0.00003 -0.00012 0.00008 -0.00004 2.06343 R13 2.51981 0.00016 0.00016 -0.00004 0.00013 2.51994 R14 2.05700 0.00000 -0.00016 0.00011 -0.00005 2.05695 R15 2.05376 0.00003 -0.00019 0.00018 -0.00002 2.05374 A1 2.03313 -0.00005 0.00009 -0.00015 -0.00006 2.03307 A2 2.12304 0.00007 0.00005 0.00033 0.00038 2.12342 A3 2.12701 -0.00002 -0.00014 -0.00018 -0.00033 2.12668 A4 2.07548 0.00011 -0.00045 0.00065 0.00019 2.07568 A5 2.18716 0.00000 0.00042 -0.00027 0.00014 2.18731 A6 2.02044 -0.00011 0.00004 -0.00035 -0.00031 2.02013 A7 1.91608 -0.00001 -0.00029 0.00009 -0.00020 1.91587 A8 1.91685 -0.00001 -0.00011 -0.00045 -0.00056 1.91629 A9 1.96644 -0.00004 0.00094 -0.00076 0.00018 1.96662 A10 1.86080 0.00002 -0.00079 0.00068 -0.00011 1.86068 A11 1.91266 0.00002 0.00015 0.00013 0.00028 1.91295 A12 1.88784 0.00003 0.00002 0.00039 0.00041 1.88825 A13 1.91266 0.00002 0.00015 0.00013 0.00028 1.91295 A14 1.88784 0.00003 0.00002 0.00039 0.00041 1.88825 A15 1.96644 -0.00004 0.00094 -0.00076 0.00018 1.96662 A16 1.86080 0.00002 -0.00079 0.00068 -0.00011 1.86068 A17 1.91608 -0.00001 -0.00029 0.00009 -0.00020 1.91587 A18 1.91685 -0.00001 -0.00011 -0.00045 -0.00056 1.91629 A19 2.02044 -0.00011 0.00004 -0.00035 -0.00031 2.02013 A20 2.18716 0.00000 0.00042 -0.00027 0.00014 2.18731 A21 2.07548 0.00011 -0.00045 0.00065 0.00019 2.07568 A22 2.12304 0.00007 0.00005 0.00033 0.00038 2.12342 A23 2.12701 -0.00002 -0.00014 -0.00018 -0.00033 2.12668 A24 2.03313 -0.00005 0.00009 -0.00015 -0.00006 2.03307 D1 3.14052 0.00000 -0.00072 0.00088 0.00016 3.14068 D2 0.01493 -0.00003 -0.00101 -0.00110 -0.00212 0.01282 D3 -0.00631 -0.00001 -0.00002 -0.00033 -0.00035 -0.00666 D4 -3.13189 -0.00003 -0.00032 -0.00231 -0.00263 -3.13452 D5 -0.08478 0.00005 0.00491 0.00655 0.01146 -0.07331 D6 -2.12540 0.00004 0.00611 0.00594 0.01205 -2.11335 D7 2.05210 0.00005 0.00555 0.00626 0.01181 2.06390 D8 3.07237 0.00003 0.00462 0.00462 0.00924 3.08162 D9 1.03175 0.00002 0.00583 0.00401 0.00983 1.04158 D10 -1.07393 0.00002 0.00526 0.00433 0.00959 -1.06435 D11 1.00280 0.00002 -0.00038 0.00031 -0.00007 1.00273 D12 -1.01936 -0.00003 0.00047 -0.00078 -0.00031 -1.01967 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 1.11943 -0.00005 0.00085 -0.00110 -0.00024 1.11919 D16 -1.00280 -0.00002 0.00038 -0.00031 0.00007 -1.00273 D17 -1.11943 0.00005 -0.00085 0.00110 0.00024 -1.11919 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.01936 0.00003 -0.00047 0.00078 0.00031 1.01967 D20 1.07393 -0.00002 -0.00526 -0.00433 -0.00959 1.06435 D21 -2.05210 -0.00005 -0.00555 -0.00626 -0.01181 -2.06390 D22 -3.07237 -0.00003 -0.00462 -0.00462 -0.00924 -3.08162 D23 0.08478 -0.00005 -0.00491 -0.00655 -0.01146 0.07331 D24 -1.03175 -0.00002 -0.00583 -0.00401 -0.00983 -1.04158 D25 2.12540 -0.00004 -0.00611 -0.00594 -0.01205 2.11335 D26 -0.01493 0.00003 0.00101 0.00110 0.00212 -0.01282 D27 3.13189 0.00003 0.00032 0.00231 0.00263 3.13452 D28 -3.14052 0.00000 0.00072 -0.00088 -0.00016 -3.14068 D29 0.00631 0.00001 0.00002 0.00033 0.00035 0.00666 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015174 0.001800 NO RMS Displacement 0.006007 0.001200 NO Predicted change in Energy=-2.403261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000931 -0.061934 -0.203756 2 1 0 -3.059101 -1.011086 -0.733418 3 1 0 -3.913378 0.527040 -0.162914 4 6 0 -1.870244 0.351527 0.369655 5 1 0 -1.861924 1.312024 0.888952 6 6 0 -0.564359 -0.393958 0.354153 7 1 0 -0.698067 -1.367249 -0.136381 8 1 0 -0.242532 -0.602946 1.384820 9 6 0 0.564359 0.393958 -0.354153 10 1 0 0.698067 1.367249 0.136381 11 1 0 0.242532 0.602946 -1.384820 12 6 0 1.870244 -0.351527 -0.369655 13 1 0 1.861923 -1.312024 -0.888952 14 6 0 3.000931 0.061934 0.203756 15 1 0 3.059101 1.011086 0.733418 16 1 0 3.913378 -0.527040 0.162914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088492 0.000000 3 H 1.086793 1.849621 0.000000 4 C 1.333493 2.118222 2.118686 0.000000 5 H 2.092633 3.076062 2.435383 1.091922 0.000000 6 C 2.521584 2.790590 3.511627 1.503770 2.209086 7 H 2.647937 2.461257 3.731925 2.141089 3.095865 8 H 3.228782 3.547756 4.140949 2.142668 2.556448 9 C 3.597465 3.904799 4.483795 2.540274 2.876630 10 H 3.980056 4.530932 4.696909 2.771702 2.668888 11 H 3.515257 3.732319 4.332483 2.757756 3.178296 12 C 4.882596 4.986561 5.853624 3.877128 4.275579 13 H 5.067502 4.932670 6.104375 4.275579 4.890154 14 C 6.016956 6.225244 6.939629 4.882596 5.067502 15 H 6.225244 6.608569 7.046501 4.986561 4.932670 16 H 6.939629 7.046501 7.904136 5.853624 6.104375 6 7 8 9 10 6 C 0.000000 7 H 1.098088 0.000000 8 H 1.099783 1.762307 0.000000 9 C 1.548068 2.177842 2.160768 0.000000 10 H 2.177842 3.082381 2.514955 1.098088 0.000000 11 H 2.160768 2.514955 3.059472 1.099783 1.762307 12 C 2.540274 2.771702 2.757756 1.503770 2.141089 13 H 2.876630 2.668888 3.178296 2.209086 3.095865 14 C 3.597465 3.980056 3.515257 2.521584 2.647937 15 H 3.904799 4.530932 3.732319 2.790590 2.461257 16 H 4.483795 4.696909 4.332483 3.511627 3.731925 11 12 13 14 15 11 H 0.000000 12 C 2.142668 0.000000 13 H 2.556448 1.091922 0.000000 14 C 3.228782 1.333493 2.092633 0.000000 15 H 3.547756 2.118222 3.076062 1.088492 0.000000 16 H 4.140949 2.118686 2.435383 1.086793 1.849621 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 -3.000931 -0.061934 -0.203756 2 1 0 -3.059101 -1.011086 -0.733418 3 1 0 -3.913378 0.527040 -0.162914 4 6 0 -1.870244 0.351527 0.369655 5 1 0 -1.861923 1.312024 0.888952 6 6 0 -0.564359 -0.393958 0.354153 7 1 0 -0.698067 -1.367249 -0.136381 8 1 0 -0.242532 -0.602946 1.384820 9 6 0 0.564359 0.393958 -0.354153 10 1 0 0.698067 1.367249 0.136381 11 1 0 0.242532 0.602946 -1.384820 12 6 0 1.870244 -0.351527 -0.369655 13 1 0 1.861923 -1.312024 -0.888952 14 6 0 3.000931 0.061934 0.203756 15 1 0 3.059101 1.011086 0.733418 16 1 0 3.913378 -0.527040 0.162914 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2485617 1.3356018 1.3154600 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5108770998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. SCF Done: E(RB3LYP) = -234.611697811 A.U. after 8 cycles Convg = 0.4924D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029439 -0.000074097 0.000032517 2 1 -0.000024575 0.000001963 -0.000015186 3 1 -0.000042332 0.000004897 -0.000027010 4 6 -0.000222096 0.000141391 0.000022236 5 1 0.000079247 -0.000006964 -0.000021946 6 6 0.000176100 -0.000273090 0.000097711 7 1 -0.000013582 0.000072794 -0.000016470 8 1 -0.000032148 0.000048104 -0.000033690 9 6 -0.000176100 0.000273090 -0.000097711 10 1 0.000013582 -0.000072794 0.000016470 11 1 0.000032148 -0.000048104 0.000033690 12 6 0.000222096 -0.000141391 -0.000022236 13 1 -0.000079247 0.000006964 0.000021946 14 6 -0.000029439 0.000074097 -0.000032517 15 1 0.000024575 -0.000001963 0.000015186 16 1 0.000042332 -0.000004897 0.000027010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273090 RMS 0.000094162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000194450 RMS 0.000045891 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= -3.59D-06 DEPred=-2.40D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.6693D-01 1.1251D-01 Trust test= 1.49D+00 RLast= 3.75D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00648 0.01704 0.01751 Eigenvalues --- 0.03145 0.03198 0.03198 0.03301 0.04026 Eigenvalues --- 0.04027 0.05324 0.05392 0.09196 0.09338 Eigenvalues --- 0.12843 0.12902 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16020 0.16152 0.21767 0.21942 Eigenvalues --- 0.22000 0.22048 0.27546 0.31460 0.32462 Eigenvalues --- 0.35102 0.35331 0.35424 0.35446 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37803 Eigenvalues --- 0.62905 0.68525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.19465992D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49517 -0.44307 -0.16094 0.10884 Iteration 1 RMS(Cart)= 0.00300393 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 8.36D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05695 0.00000 -0.00002 0.00001 -0.00001 2.05694 R2 2.05374 0.00004 0.00004 0.00008 0.00011 2.05385 R3 2.51994 0.00006 0.00030 -0.00028 0.00002 2.51996 R4 2.06343 -0.00002 -0.00009 0.00003 -0.00006 2.06337 R5 2.84171 0.00019 0.00062 0.00013 0.00074 2.84246 R6 2.07509 -0.00005 -0.00018 0.00000 -0.00018 2.07490 R7 2.07829 -0.00005 -0.00013 -0.00001 -0.00014 2.07815 R8 2.92542 0.00009 0.00005 0.00009 0.00014 2.92557 R9 2.07509 -0.00005 -0.00018 0.00000 -0.00018 2.07490 R10 2.07829 -0.00005 -0.00013 -0.00001 -0.00014 2.07815 R11 2.84171 0.00019 0.00062 0.00013 0.00074 2.84246 R12 2.06343 -0.00002 -0.00009 0.00003 -0.00006 2.06337 R13 2.51994 0.00006 0.00030 -0.00028 0.00002 2.51996 R14 2.05695 0.00000 -0.00002 0.00001 -0.00001 2.05694 R15 2.05374 0.00004 0.00004 0.00008 0.00011 2.05385 A1 2.03307 -0.00004 -0.00026 -0.00001 -0.00027 2.03279 A2 2.12342 0.00002 0.00034 -0.00011 0.00022 2.12364 A3 2.12668 0.00002 -0.00008 0.00013 0.00006 2.12674 A4 2.07568 0.00008 0.00047 0.00013 0.00060 2.07627 A5 2.18731 0.00000 0.00011 -0.00010 0.00001 2.18731 A6 2.02013 -0.00008 -0.00057 -0.00003 -0.00060 2.01952 A7 1.91587 -0.00001 -0.00027 0.00006 -0.00020 1.91567 A8 1.91629 -0.00001 -0.00019 -0.00023 -0.00042 1.91587 A9 1.96662 -0.00001 -0.00006 -0.00010 -0.00016 1.96646 A10 1.86068 0.00003 0.00031 0.00025 0.00055 1.86124 A11 1.91295 0.00000 0.00014 -0.00003 0.00011 1.91305 A12 1.88825 0.00000 0.00009 0.00008 0.00017 1.88841 A13 1.91295 0.00000 0.00014 -0.00003 0.00011 1.91305 A14 1.88825 0.00000 0.00009 0.00008 0.00017 1.88841 A15 1.96662 -0.00001 -0.00006 -0.00010 -0.00016 1.96646 A16 1.86068 0.00003 0.00031 0.00025 0.00055 1.86124 A17 1.91587 -0.00001 -0.00027 0.00006 -0.00020 1.91567 A18 1.91629 -0.00001 -0.00019 -0.00023 -0.00042 1.91587 A19 2.02013 -0.00008 -0.00057 -0.00003 -0.00060 2.01952 A20 2.18731 0.00000 0.00011 -0.00010 0.00001 2.18731 A21 2.07568 0.00008 0.00047 0.00013 0.00060 2.07627 A22 2.12342 0.00002 0.00034 -0.00011 0.00022 2.12364 A23 2.12668 0.00002 -0.00008 0.00013 0.00006 2.12674 A24 2.03307 -0.00004 -0.00026 -0.00001 -0.00027 2.03279 D1 3.14068 -0.00002 -0.00006 -0.00074 -0.00080 3.13988 D2 0.01282 -0.00001 -0.00091 0.00019 -0.00072 0.01209 D3 -0.00666 0.00001 0.00004 0.00007 0.00011 -0.00655 D4 -3.13452 0.00002 -0.00080 0.00099 0.00019 -3.13433 D5 -0.07331 0.00002 0.00511 0.00057 0.00568 -0.06764 D6 -2.11335 0.00000 0.00500 0.00037 0.00537 -2.10798 D7 2.06390 0.00001 0.00506 0.00050 0.00556 2.06946 D8 3.08162 0.00003 0.00428 0.00146 0.00574 3.08736 D9 1.04158 0.00001 0.00417 0.00127 0.00544 1.04702 D10 -1.06435 0.00002 0.00422 0.00140 0.00563 -1.05872 D11 1.00273 0.00002 0.00028 0.00001 0.00029 1.00302 D12 -1.01967 -0.00002 -0.00021 -0.00031 -0.00052 -1.02019 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 1.11919 -0.00003 -0.00049 -0.00032 -0.00081 1.11838 D16 -1.00273 -0.00002 -0.00028 -0.00001 -0.00029 -1.00302 D17 -1.11919 0.00003 0.00049 0.00032 0.00081 -1.11838 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01967 0.00002 0.00021 0.00031 0.00052 1.02019 D20 1.06435 -0.00002 -0.00422 -0.00140 -0.00563 1.05872 D21 -2.06390 -0.00001 -0.00506 -0.00050 -0.00556 -2.06946 D22 -3.08162 -0.00003 -0.00428 -0.00146 -0.00574 -3.08736 D23 0.07331 -0.00002 -0.00511 -0.00057 -0.00568 0.06764 D24 -1.04158 -0.00001 -0.00417 -0.00127 -0.00544 -1.04702 D25 2.11335 0.00000 -0.00500 -0.00037 -0.00537 2.10798 D26 -0.01282 0.00001 0.00091 -0.00019 0.00072 -0.01209 D27 3.13452 -0.00002 0.00080 -0.00099 -0.00019 3.13433 D28 -3.14068 0.00002 0.00006 0.00074 0.00080 -3.13988 D29 0.00666 -0.00001 -0.00004 -0.00007 -0.00011 0.00655 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007747 0.001800 NO RMS Displacement 0.003004 0.001200 NO Predicted change in Energy=-7.348378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002552 -0.062726 -0.202722 2 1 0 -3.061958 -1.012845 -0.730497 3 1 0 -3.914714 0.526826 -0.162248 4 6 0 -1.870850 0.351695 0.368020 5 1 0 -1.860714 1.313426 0.884928 6 6 0 -0.564973 -0.394596 0.352544 7 1 0 -0.698685 -1.366518 -0.140481 8 1 0 -0.244923 -0.605695 1.383254 9 6 0 0.564973 0.394596 -0.352544 10 1 0 0.698685 1.366518 0.140481 11 1 0 0.244923 0.605695 -1.383254 12 6 0 1.870850 -0.351695 -0.368020 13 1 0 1.860714 -1.313426 -0.884928 14 6 0 3.002552 0.062726 0.202722 15 1 0 3.061958 1.012845 0.730497 16 1 0 3.914714 -0.526826 0.162248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088486 0.000000 3 H 1.086853 1.849510 0.000000 4 C 1.333506 2.118359 2.118781 0.000000 5 H 2.092981 3.076382 2.436028 1.091890 0.000000 6 C 2.521954 2.791084 3.512093 1.504163 2.209008 7 H 2.647933 2.461354 3.732033 2.141214 3.095784 8 H 3.227174 3.545335 4.139873 2.142647 2.557760 9 C 3.599836 3.908755 4.485676 2.540529 2.873942 10 H 3.982422 4.534580 4.698955 2.772031 2.665998 11 H 3.519451 3.739148 4.335857 2.758255 3.174781 12 C 4.884760 4.990101 5.855501 3.877736 4.274000 13 H 5.067644 4.934258 6.104454 4.274000 4.886898 14 C 6.020083 6.229449 6.942417 4.884760 5.067644 15 H 6.229449 6.613643 7.050331 4.990101 4.934258 16 H 6.942417 7.050331 7.906669 5.855501 6.104454 6 7 8 9 10 6 C 0.000000 7 H 1.097992 0.000000 8 H 1.099708 1.762532 0.000000 9 C 1.548144 2.177917 2.160904 0.000000 10 H 2.177917 3.082381 2.514857 1.097992 0.000000 11 H 2.160904 2.514857 3.059571 1.099708 1.762532 12 C 2.540529 2.772031 2.758255 1.504163 2.141214 13 H 2.873942 2.665998 3.174781 2.209008 3.095784 14 C 3.599836 3.982422 3.519451 2.521954 2.647933 15 H 3.908755 4.534580 3.739148 2.791084 2.461354 16 H 4.485676 4.698955 4.335857 3.512093 3.732033 11 12 13 14 15 11 H 0.000000 12 C 2.142647 0.000000 13 H 2.557760 1.091890 0.000000 14 C 3.227174 1.333506 2.092981 0.000000 15 H 3.545335 2.118359 3.076382 1.088486 0.000000 16 H 4.139873 2.118781 2.436028 1.086853 1.849510 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 -3.002552 -0.062726 -0.202722 2 1 0 -3.061958 -1.012845 -0.730497 3 1 0 -3.914714 0.526826 -0.162248 4 6 0 -1.870850 0.351695 0.368020 5 1 0 -1.860714 1.313426 0.884928 6 6 0 -0.564973 -0.394596 0.352544 7 1 0 -0.698685 -1.366518 -0.140481 8 1 0 -0.244923 -0.605695 1.383254 9 6 0 0.564973 0.394596 -0.352544 10 1 0 0.698685 1.366518 0.140481 11 1 0 0.244923 0.605695 -1.383254 12 6 0 1.870850 -0.351695 -0.368020 13 1 0 1.860714 -1.313426 -0.884928 14 6 0 3.002552 0.062726 0.202722 15 1 0 3.061958 1.012845 0.730497 16 1 0 3.914714 -0.526826 0.162248 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2791465 1.3345902 1.3142315 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4805170398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19752336. SCF Done: E(RB3LYP) = -234.611698641 A.U. after 7 cycles Convg = 0.7638D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014421 0.000013309 0.000000883 2 1 -0.000002396 -0.000012097 0.000007623 3 1 -0.000009414 -0.000011429 -0.000000452 4 6 -0.000019477 0.000010554 -0.000029467 5 1 0.000007334 -0.000000067 0.000004783 6 6 0.000012815 -0.000028311 0.000025038 7 1 -0.000000827 0.000006718 0.000003851 8 1 0.000007972 0.000007355 0.000000336 9 6 -0.000012815 0.000028311 -0.000025038 10 1 0.000000827 -0.000006718 -0.000003851 11 1 -0.000007972 -0.000007355 -0.000000336 12 6 0.000019477 -0.000010554 0.000029467 13 1 -0.000007334 0.000000067 -0.000004783 14 6 -0.000014421 -0.000013309 -0.000000883 15 1 0.000002396 0.000012097 -0.000007623 16 1 0.000009414 0.000011429 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029467 RMS 0.000012946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015060 RMS 0.000006291 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= -8.31D-07 DEPred=-7.35D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.95D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00233 0.00648 0.01705 0.01766 Eigenvalues --- 0.03143 0.03198 0.03198 0.03343 0.04028 Eigenvalues --- 0.04031 0.04848 0.05392 0.09221 0.09336 Eigenvalues --- 0.12842 0.12928 0.14636 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21596 0.21943 Eigenvalues --- 0.22000 0.22037 0.27281 0.30142 0.31460 Eigenvalues --- 0.35055 0.35331 0.35411 0.35424 0.36369 Eigenvalues --- 0.36426 0.36649 0.36709 0.36806 0.37867 Eigenvalues --- 0.62905 0.68083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.25160397D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90240 0.19928 -0.13381 0.02816 0.00397 Iteration 1 RMS(Cart)= 0.00007815 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05694 0.00000 0.00001 0.00000 0.00001 2.05695 R2 2.05385 0.00000 0.00002 0.00000 0.00001 2.05387 R3 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R4 2.06337 0.00000 0.00000 0.00000 0.00000 2.06338 R5 2.84246 0.00001 0.00005 0.00002 0.00007 2.84252 R6 2.07490 -0.00001 -0.00001 -0.00002 -0.00002 2.07488 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R8 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R9 2.07490 -0.00001 -0.00001 -0.00002 -0.00002 2.07488 R10 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R11 2.84246 0.00001 0.00005 0.00002 0.00007 2.84252 R12 2.06337 0.00000 0.00000 0.00000 0.00000 2.06338 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05694 0.00000 0.00001 0.00000 0.00001 2.05695 R15 2.05385 0.00000 0.00002 0.00000 0.00001 2.05387 A1 2.03279 -0.00001 -0.00003 -0.00003 -0.00005 2.03274 A2 2.12364 0.00000 0.00003 -0.00006 -0.00003 2.12362 A3 2.12674 0.00001 -0.00001 0.00009 0.00008 2.12682 A4 2.07627 0.00001 0.00007 0.00001 0.00009 2.07636 A5 2.18731 0.00000 -0.00003 0.00002 -0.00001 2.18730 A6 2.01952 -0.00001 -0.00004 -0.00003 -0.00008 2.01944 A7 1.91567 0.00000 0.00001 -0.00003 -0.00003 1.91564 A8 1.91587 0.00001 0.00001 0.00007 0.00008 1.91595 A9 1.96646 -0.00002 -0.00010 0.00000 -0.00009 1.96637 A10 1.86124 0.00000 0.00008 0.00000 0.00008 1.86132 A11 1.91305 0.00000 0.00000 -0.00002 -0.00002 1.91304 A12 1.88841 0.00000 0.00001 -0.00002 -0.00002 1.88840 A13 1.91305 0.00000 0.00000 -0.00002 -0.00002 1.91304 A14 1.88841 0.00000 0.00001 -0.00002 -0.00002 1.88840 A15 1.96646 -0.00002 -0.00010 0.00000 -0.00009 1.96637 A16 1.86124 0.00000 0.00008 0.00000 0.00008 1.86132 A17 1.91567 0.00000 0.00001 -0.00003 -0.00003 1.91564 A18 1.91587 0.00001 0.00001 0.00007 0.00008 1.91595 A19 2.01952 -0.00001 -0.00004 -0.00003 -0.00008 2.01944 A20 2.18731 0.00000 -0.00003 0.00002 -0.00001 2.18730 A21 2.07627 0.00001 0.00007 0.00001 0.00009 2.07636 A22 2.12364 0.00000 0.00003 -0.00006 -0.00003 2.12362 A23 2.12674 0.00001 -0.00001 0.00009 0.00008 2.12682 A24 2.03279 -0.00001 -0.00003 -0.00003 -0.00005 2.03274 D1 3.13988 0.00001 0.00015 0.00009 0.00025 3.14013 D2 0.01209 0.00000 -0.00001 0.00005 0.00004 0.01214 D3 -0.00655 0.00000 -0.00001 0.00001 0.00000 -0.00655 D4 -3.13433 -0.00001 -0.00017 -0.00004 -0.00021 -3.13454 D5 -0.06764 0.00001 -0.00004 0.00008 0.00004 -0.06759 D6 -2.10798 0.00000 -0.00015 0.00007 -0.00009 -2.10807 D7 2.06946 0.00000 -0.00010 0.00004 -0.00006 2.06940 D8 3.08736 0.00000 -0.00020 0.00004 -0.00016 3.08720 D9 1.04702 -0.00001 -0.00031 0.00002 -0.00029 1.04673 D10 -1.05872 0.00000 -0.00026 0.00000 -0.00026 -1.05899 D11 1.00302 0.00001 0.00006 0.00005 0.00011 1.00313 D12 -1.02019 0.00000 -0.00004 0.00008 0.00003 -1.02016 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 1.11838 0.00000 -0.00010 0.00002 -0.00008 1.11830 D16 -1.00302 -0.00001 -0.00006 -0.00005 -0.00011 -1.00313 D17 -1.11838 0.00000 0.00010 -0.00002 0.00008 -1.11830 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02019 0.00000 0.00004 -0.00008 -0.00003 1.02016 D20 1.05872 0.00000 0.00026 0.00000 0.00026 1.05899 D21 -2.06946 0.00000 0.00010 -0.00004 0.00006 -2.06940 D22 -3.08736 0.00000 0.00020 -0.00004 0.00016 -3.08720 D23 0.06764 -0.00001 0.00004 -0.00008 -0.00004 0.06759 D24 -1.04702 0.00001 0.00031 -0.00002 0.00029 -1.04673 D25 2.10798 0.00000 0.00015 -0.00007 0.00009 2.10807 D26 -0.01209 0.00000 0.00001 -0.00005 -0.00004 -0.01214 D27 3.13433 0.00001 0.00017 0.00004 0.00021 3.13454 D28 -3.13988 -0.00001 -0.00015 -0.00009 -0.00025 -3.14013 D29 0.00655 0.00000 0.00001 -0.00001 0.00000 0.00655 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.519353D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4705 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6758 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8532 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9618 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3238 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7101 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7597 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7712 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6699 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.641 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6099 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1982 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6099 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1982 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6699 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.641 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7597 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7712 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7101 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.3238 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9618 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6758 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8532 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4705 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.902 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6929 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.375 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5841 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.8753 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.7782 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5716 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.8927 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.9899 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6604 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4689 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4526 -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) 64.0785 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4689 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0785 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4526 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6604 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5716 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.8927 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8753 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9899 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7782 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.6929 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5841 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.902 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.002552 -0.062726 -0.202722 2 1 0 -3.061958 -1.012845 -0.730497 3 1 0 -3.914714 0.526826 -0.162248 4 6 0 -1.870850 0.351695 0.368020 5 1 0 -1.860714 1.313426 0.884928 6 6 0 -0.564973 -0.394596 0.352544 7 1 0 -0.698685 -1.366518 -0.140481 8 1 0 -0.244923 -0.605695 1.383254 9 6 0 0.564973 0.394596 -0.352544 10 1 0 0.698685 1.366518 0.140481 11 1 0 0.244923 0.605695 -1.383254 12 6 0 1.870850 -0.351695 -0.368020 13 1 0 1.860714 -1.313426 -0.884928 14 6 0 3.002552 0.062726 0.202722 15 1 0 3.061958 1.012845 0.730497 16 1 0 3.914714 -0.526826 0.162248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088486 0.000000 3 H 1.086853 1.849510 0.000000 4 C 1.333506 2.118359 2.118781 0.000000 5 H 2.092981 3.076382 2.436028 1.091890 0.000000 6 C 2.521954 2.791084 3.512093 1.504163 2.209008 7 H 2.647933 2.461354 3.732033 2.141214 3.095784 8 H 3.227174 3.545335 4.139873 2.142647 2.557760 9 C 3.599836 3.908755 4.485676 2.540529 2.873942 10 H 3.982422 4.534580 4.698955 2.772031 2.665998 11 H 3.519451 3.739148 4.335857 2.758255 3.174781 12 C 4.884760 4.990101 5.855501 3.877736 4.274000 13 H 5.067644 4.934258 6.104454 4.274000 4.886898 14 C 6.020083 6.229449 6.942417 4.884760 5.067644 15 H 6.229449 6.613643 7.050331 4.990101 4.934258 16 H 6.942417 7.050331 7.906669 5.855501 6.104454 6 7 8 9 10 6 C 0.000000 7 H 1.097992 0.000000 8 H 1.099708 1.762532 0.000000 9 C 1.548144 2.177917 2.160904 0.000000 10 H 2.177917 3.082381 2.514857 1.097992 0.000000 11 H 2.160904 2.514857 3.059571 1.099708 1.762532 12 C 2.540529 2.772031 2.758255 1.504163 2.141214 13 H 2.873942 2.665998 3.174781 2.209008 3.095784 14 C 3.599836 3.982422 3.519451 2.521954 2.647933 15 H 3.908755 4.534580 3.739148 2.791084 2.461354 16 H 4.485676 4.698955 4.335857 3.512093 3.732033 11 12 13 14 15 11 H 0.000000 12 C 2.142647 0.000000 13 H 2.557760 1.091890 0.000000 14 C 3.227174 1.333506 2.092981 0.000000 15 H 3.545335 2.118359 3.076382 1.088486 0.000000 16 H 4.139873 2.118781 2.436028 1.086853 1.849510 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 -3.002552 -0.062726 -0.202722 2 1 0 -3.061958 -1.012845 -0.730497 3 1 0 -3.914714 0.526826 -0.162248 4 6 0 -1.870850 0.351695 0.368020 5 1 0 -1.860714 1.313426 0.884928 6 6 0 -0.564973 -0.394596 0.352544 7 1 0 -0.698685 -1.366518 -0.140481 8 1 0 -0.244923 -0.605695 1.383254 9 6 0 0.564973 0.394596 -0.352544 10 1 0 0.698685 1.366518 0.140481 11 1 0 0.244923 0.605695 -1.383254 12 6 0 1.870850 -0.351695 -0.368020 13 1 0 1.860714 -1.313426 -0.884928 14 6 0 3.002552 0.062726 0.202722 15 1 0 3.061958 1.012845 0.730497 16 1 0 3.914714 -0.526826 0.162248 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2791465 1.3345902 1.3142315 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18737 -10.18722 -10.18699 -10.18695 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76792 -0.70915 -0.63055 Alpha occ. eigenvalues -- -0.55580 -0.54728 -0.47483 -0.45808 -0.43919 Alpha occ. eigenvalues -- -0.40100 -0.39956 -0.38023 -0.35058 -0.33826 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10995 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14707 0.15081 0.15794 0.18784 0.18832 Alpha virt. eigenvalues -- 0.19128 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37524 0.37742 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53178 0.54840 0.58044 0.60568 0.60756 Alpha virt. eigenvalues -- 0.65082 0.66980 0.67845 0.68782 0.70384 Alpha virt. eigenvalues -- 0.74656 0.76286 0.79371 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90041 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95922 0.96566 0.99386 1.10450 Alpha virt. eigenvalues -- 1.17507 1.18890 1.30472 1.30962 1.33689 Alpha virt. eigenvalues -- 1.37828 1.47367 1.48769 1.60912 1.62168 Alpha virt. eigenvalues -- 1.67723 1.71130 1.75442 1.85539 1.90201 Alpha virt. eigenvalues -- 1.91175 1.94105 1.98921 1.99919 2.01699 Alpha virt. eigenvalues -- 2.08904 2.13617 2.20161 2.23353 2.25375 Alpha virt. eigenvalues -- 2.34899 2.35723 2.41830 2.46366 2.51923 Alpha virt. eigenvalues -- 2.59867 2.61722 2.78458 2.78806 2.85150 Alpha virt. eigenvalues -- 2.93650 4.10561 4.12832 4.18608 4.32160 Alpha virt. eigenvalues -- 4.39390 4.51481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007043 0.368728 0.365366 0.685013 -0.047493 -0.032358 2 H 0.368728 0.574880 -0.043787 -0.035268 0.006121 -0.012384 3 H 0.365366 -0.043787 0.568465 -0.024678 -0.008215 0.004903 4 C 0.685013 -0.035268 -0.024678 4.770290 0.367089 0.388344 5 H -0.047493 0.006121 -0.008215 0.367089 0.610226 -0.056911 6 C -0.032358 -0.012384 0.004903 0.388344 -0.056911 5.054562 7 H -0.006761 0.007071 0.000054 -0.037915 0.005400 0.367798 8 H 0.000822 0.000153 -0.000207 -0.032392 -0.001963 0.363123 9 C -0.001590 0.000190 -0.000103 -0.041031 -0.002110 0.351933 10 H 0.000082 0.000020 0.000005 -0.002060 0.004044 -0.038448 11 H 0.001650 0.000065 -0.000051 0.000495 -0.000168 -0.043976 12 C -0.000045 -0.000008 0.000002 0.003960 0.000030 -0.041031 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002110 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001590 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000190 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006761 0.000822 -0.001590 0.000082 0.001650 -0.000045 2 H 0.007071 0.000153 0.000190 0.000020 0.000065 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037915 -0.032392 -0.041031 -0.002060 0.000495 0.003960 5 H 0.005400 -0.001963 -0.002110 0.004044 -0.000168 0.000030 6 C 0.367798 0.363123 0.351933 -0.038448 -0.043976 -0.041031 7 H 0.597675 -0.035516 -0.038448 0.005350 -0.004590 -0.002060 8 H -0.035516 0.596233 -0.043976 -0.004590 0.006297 0.000495 9 C -0.038448 -0.043976 5.054562 0.367798 0.363123 0.388344 10 H 0.005350 -0.004590 0.367798 0.597675 -0.035516 -0.037915 11 H -0.004590 0.006297 0.363123 -0.035516 0.596233 -0.032392 12 C -0.002060 0.000495 0.388344 -0.037915 -0.032392 4.770290 13 H 0.004044 -0.000168 -0.056911 0.005400 -0.001963 0.367089 14 C 0.000082 0.001650 -0.032358 -0.006761 0.000822 0.685013 15 H 0.000020 0.000065 -0.012384 0.007071 0.000153 -0.035268 16 H 0.000005 -0.000051 0.004903 0.000054 -0.000207 -0.024678 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002110 -0.001590 0.000190 -0.000103 7 H 0.004044 0.000082 0.000020 0.000005 8 H -0.000168 0.001650 0.000065 -0.000051 9 C -0.056911 -0.032358 -0.012384 0.004903 10 H 0.005400 -0.006761 0.007071 0.000054 11 H -0.001963 0.000822 0.000153 -0.000207 12 C 0.367089 0.685013 -0.035268 -0.024678 13 H 0.610226 -0.047493 0.006121 -0.008215 14 C -0.047493 5.007043 0.368728 0.365366 15 H 0.006121 0.368728 0.574880 -0.043787 16 H -0.008215 0.365366 -0.043787 0.568465 Mulliken atomic charges: 1 1 C -0.340456 2 H 0.134218 3 H 0.138245 4 C -0.041825 5 H 0.123944 6 C -0.301943 7 H 0.137792 8 H 0.150025 9 C -0.301943 10 H 0.137792 11 H 0.150025 12 C -0.041825 13 H 0.123944 14 C -0.340456 15 H 0.134218 16 H 0.138245 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067992 4 C 0.082119 6 C -0.014126 9 C -0.014126 12 C 0.082119 14 C -0.067992 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.3640 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= -38.3911 YY= -37.0257 ZZ= -39.3011 XY= -0.5999 XZ= 0.9909 YZ= 2.1162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1518 YY= 1.2136 ZZ= -1.0618 XY= -0.5999 XZ= 0.9909 YZ= 2.1162 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= -1039.1294 YYYY= -101.5779 ZZZZ= -88.0652 XXXY= -10.7605 XXXZ= 24.4386 YYYX= 9.0019 YYYZ= -0.8174 ZZZX= 3.7279 ZZZY= -4.7422 XXYY= -192.0394 XXZZ= -210.4971 YYZZ= -30.9677 XXYZ= 11.2115 YYXZ= 1.3148 ZZXY= 3.6285 N-N= 2.114805170398D+02 E-N=-9.649274781494D+02 KE= 2.322230447569D+02 Symmetry AG KE= 1.176805874708D+02 Symmetry AU KE= 1.145424572861D+02 1|1|UNPC-CHWS-141|FOpt|RB3LYP|6-31G(d)|C6H10|YY2809|04-Nov-2011|0||# o pt b3lyp/6-31g(d) geom=connectivity||cope_anti2_reopt||0,1|C,-3.002551 9775,-0.062725714,-0.2027216838|H,-3.06195828,-1.0128451952,-0.7304969 339|H,-3.914713944,0.5268263202,-0.1622476065|C,-1.8708504829,0.351694 5275,0.3680196218|H,-1.8607139919,1.3134261161,0.8849278484|C,-0.56497 27426,-0.3945955785,0.3525443266|H,-0.6986852389,-1.3665181614,-0.1404 811495|H,-0.2449226268,-0.6056950865,1.3832536102|C,0.5649727326,0.394 5955585,-0.3525442571|H,0.6986852289,1.3665181414,0.140481219|H,0.2449 226168,0.6056950665,-1.3832535406|C,1.8708504729,-0.3516945475,-0.3680 195522|H,1.8607139819,-1.3134261361,-0.8849277789|C,3.0025519675,0.062 725694,0.2027217534|H,3.06195827,1.0128451752,0.7304970034|H,3.9147139 34,-0.5268263402,0.162247676||Version=IA32W-G09RevB.01|State=1-AG|HF=- 234.6116986|RMSD=7.638e-009|RMSF=1.295e-005|Dipole=0.,0.,0.|Quadrupole =-0.1128727,0.9022771,-0.7894044,-0.4459832,0.7367044,1.5733256|PG=CI [X(C6H10)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 14:50:31 2011.