Entering Link 1 = C:\G09W\l1.exe PID= 3612. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\anti2re631gd.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; ------------------ anti2 optimisation ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.54378 -0.16958 0.52745 C 0.54378 0.16958 -0.52745 H -0.20991 0.19802 1.49279 H -0.64931 -1.24654 0.60296 H 0.20991 -0.19802 -1.49279 H 0.64931 1.24654 -0.60296 C -1.87021 0.45418 0.16909 C -2.95623 -0.21901 -0.14655 H -1.89035 1.53091 0.16489 H -3.87301 0.2745 -0.40751 H -2.97484 -1.29347 -0.15367 C 1.87021 -0.45418 -0.16909 C 2.95623 0.21901 0.14655 H 1.89035 -1.53091 -0.16489 H 3.87301 -0.2745 0.40751 H 2.97484 1.29347 0.15367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5526 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.0848 estimate D2E/DX2 ! ! R4 R(1,7) 1.509 estimate D2E/DX2 ! ! R5 R(2,5) 1.0856 estimate D2E/DX2 ! ! R6 R(2,6) 1.0848 estimate D2E/DX2 ! ! R7 R(2,12) 1.509 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.0769 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3477 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4094 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.3511 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.7104 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.972 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.9636 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.3477 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4094 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.3511 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.7104 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.972 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.9636 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.8103 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.5094 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6718 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8643 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.822 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3134 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.8103 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5094 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6718 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8643 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.822 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3134 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -62.8281 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.9347 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.8281 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -58.2372 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.9347 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.2372 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 114.6502 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -64.2824 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -125.2393 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 55.8281 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -6.7903 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 174.277 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -114.6502 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 64.2824 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 125.2393 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -55.8281 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 6.7903 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -174.277 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.1259 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 1.1024 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.2346 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9938 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.1259 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -1.1024 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2346 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9938 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543779 -0.169580 0.527451 2 6 0 0.543779 0.169580 -0.527451 3 1 0 -0.209910 0.198019 1.492793 4 1 0 -0.649307 -1.246541 0.602964 5 1 0 0.209910 -0.198019 -1.492793 6 1 0 0.649307 1.246541 -0.602964 7 6 0 -1.870214 0.454181 0.169087 8 6 0 -2.956227 -0.219007 -0.146549 9 1 0 -1.890348 1.530913 0.164886 10 1 0 -3.873011 0.274496 -0.407506 11 1 0 -2.974844 -1.293470 -0.153674 12 6 0 1.870214 -0.454181 -0.169087 13 6 0 2.956227 0.219007 0.146549 14 1 0 1.890348 -1.530913 -0.164886 15 1 0 3.873011 -0.274496 0.407506 16 1 0 2.974844 1.293470 0.153674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552621 0.000000 3 H 1.085579 2.156442 0.000000 4 H 1.084750 2.169491 1.752604 0.000000 5 H 2.156442 1.085579 3.040858 2.495966 0.000000 6 H 2.169491 1.084750 2.495966 3.058777 1.752604 7 C 1.508951 2.528543 2.138791 2.138065 2.741191 8 C 2.505320 3.542052 3.225463 2.634289 3.440529 9 H 2.199176 2.873592 2.522660 3.073491 3.185622 10 H 3.486421 4.419664 4.127383 3.704979 4.251042 11 H 2.763537 3.828960 3.546865 2.445982 3.624350 12 C 2.528543 1.508951 2.741191 2.751706 2.138791 13 C 3.542052 2.505320 3.440529 3.918676 3.225463 14 H 2.873592 2.199176 3.185622 2.668390 2.522660 15 H 4.419664 3.486421 4.251042 4.629733 4.127383 16 H 3.828960 2.763537 3.624350 4.448369 3.546865 6 7 8 9 10 6 H 0.000000 7 C 2.751706 0.000000 8 C 3.918676 1.316143 0.000000 9 H 2.668390 1.076928 2.072513 0.000000 10 H 4.629733 2.091875 1.073376 2.416023 0.000000 11 H 4.448369 2.092526 1.074647 3.042162 1.824733 12 C 2.138065 3.863974 4.832221 4.265439 5.794174 13 C 2.634289 4.832221 5.935898 5.021028 6.851901 14 H 3.073491 4.265439 5.021028 4.876186 6.044391 15 H 3.704979 5.794174 6.851901 6.044391 7.808104 16 H 2.445982 4.917238 6.128240 4.870995 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917238 0.000000 13 C 6.128240 1.316143 0.000000 14 H 4.870995 1.076928 2.072513 0.000000 15 H 6.945959 2.091875 1.073376 2.416023 0.000000 16 H 6.495037 2.092526 1.074647 3.042162 1.824733 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543779 -0.169580 0.527451 2 6 0 0.543779 0.169580 -0.527451 3 1 0 -0.209910 0.198019 1.492793 4 1 0 -0.649307 -1.246541 0.602964 5 1 0 0.209910 -0.198019 -1.492793 6 1 0 0.649307 1.246541 -0.602964 7 6 0 -1.870214 0.454181 0.169087 8 6 0 -2.956227 -0.219007 -0.146549 9 1 0 -1.890348 1.530913 0.164886 10 1 0 -3.873011 0.274496 -0.407506 11 1 0 -2.974844 -1.293470 -0.153674 12 6 0 1.870214 -0.454181 -0.169087 13 6 0 2.956227 0.219007 0.146549 14 1 0 1.890348 -1.530913 -0.164886 15 1 0 3.873011 -0.274496 0.407506 16 1 0 2.974844 1.293470 0.153674 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9050988 1.3639230 1.3466984 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 131072 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 213.0979247766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609548720 A.U. after 13 cycles Convg = 0.2463D-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 -- -10.18342 -10.18324 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71181 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46003 -0.44104 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38040 -0.35149 -0.34129 Alpha occ. eigenvalues -- -0.32614 -0.26175 -0.24780 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16310 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24107 0.29670 0.31576 Alpha virt. eigenvalues -- 0.37755 0.38180 0.48663 0.50987 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54911 0.58121 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65288 0.67154 0.68470 0.69645 0.70109 Alpha virt. eigenvalues -- 0.75212 0.76900 0.79562 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90950 0.91334 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97902 1.00198 1.11374 Alpha virt. eigenvalues -- 1.18443 1.19749 1.31236 1.32497 1.34810 Alpha virt. eigenvalues -- 1.37442 1.47134 1.49151 1.60037 1.61920 Alpha virt. eigenvalues -- 1.68257 1.71863 1.75983 1.84561 1.91067 Alpha virt. eigenvalues -- 1.92665 1.95292 2.00601 2.00715 2.02939 Alpha virt. eigenvalues -- 2.10831 2.14557 2.21397 2.25222 2.26407 Alpha virt. eigenvalues -- 2.37024 2.38046 2.43403 2.47896 2.51596 Alpha virt. eigenvalues -- 2.61167 2.64072 2.79174 2.80634 2.87303 Alpha virt. eigenvalues -- 2.94867 4.11923 4.14381 4.19012 4.33369 Alpha virt. eigenvalues -- 4.40024 4.51781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051599 0.355153 0.364688 0.369319 -0.043136 -0.038314 2 C 0.355153 5.051599 -0.043136 -0.038314 0.364688 0.369319 3 H 0.364688 -0.043136 0.592129 -0.035785 0.006385 -0.004717 4 H 0.369319 -0.038314 -0.035785 0.594877 -0.004717 0.005540 5 H -0.043136 0.364688 0.006385 -0.004717 0.592129 -0.035785 6 H -0.038314 0.369319 -0.004717 0.005540 -0.035785 0.594877 7 C 0.389209 -0.043183 -0.031320 -0.037332 0.000361 -0.002164 8 C -0.032574 -0.002430 0.001488 -0.007221 0.002030 0.000078 9 H -0.057382 -0.001888 -0.002378 0.005549 -0.000183 0.003955 10 H 0.005339 -0.000113 -0.000224 0.000047 -0.000066 0.000005 11 H -0.013610 0.000234 0.000174 0.007240 0.000101 0.000025 12 C -0.043183 0.389209 0.000361 -0.002164 -0.031320 -0.037332 13 C -0.002430 -0.032574 0.002030 0.000078 0.001488 -0.007221 14 H -0.001888 -0.057382 -0.000183 0.003955 -0.002378 0.005549 15 H -0.000113 0.005339 -0.000066 0.000005 -0.000224 0.000047 16 H 0.000234 -0.013610 0.000101 0.000025 0.000174 0.007240 7 8 9 10 11 12 1 C 0.389209 -0.032574 -0.057382 0.005339 -0.013610 -0.043183 2 C -0.043183 -0.002430 -0.001888 -0.000113 0.000234 0.389209 3 H -0.031320 0.001488 -0.002378 -0.000224 0.000174 0.000361 4 H -0.037332 -0.007221 0.005549 0.000047 0.007240 -0.002164 5 H 0.000361 0.002030 -0.000183 -0.000066 0.000101 -0.031320 6 H -0.002164 0.000078 0.003955 0.000005 0.000025 -0.037332 7 C 4.758369 0.696099 0.368936 -0.024942 -0.035495 0.004246 8 C 0.696099 4.993737 -0.049098 0.366703 0.370520 -0.000024 9 H 0.368936 -0.049098 0.610595 -0.008989 0.006653 0.000007 10 H -0.024942 0.366703 -0.008989 0.570547 -0.045744 0.000002 11 H -0.035495 0.370520 0.006653 -0.045744 0.575948 -0.000013 12 C 0.004246 -0.000024 0.000007 0.000002 -0.000013 4.758369 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696099 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 0.368936 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024942 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035495 13 14 15 16 1 C -0.002430 -0.001888 -0.000113 0.000234 2 C -0.032574 -0.057382 0.005339 -0.013610 3 H 0.002030 -0.000183 -0.000066 0.000101 4 H 0.000078 0.003955 0.000005 0.000025 5 H 0.001488 -0.002378 -0.000224 0.000174 6 H -0.007221 0.005549 0.000047 0.007240 7 C -0.000024 0.000007 0.000002 -0.000013 8 C -0.000002 0.000001 0.000000 0.000000 9 H 0.000001 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.696099 0.368936 -0.024942 -0.035495 13 C 4.993737 -0.049098 0.366703 0.370520 14 H -0.049098 0.610595 -0.008989 0.006653 15 H 0.366703 -0.008989 0.570547 -0.045744 16 H 0.370520 0.006653 -0.045744 0.575948 Mulliken atomic charges: 1 1 C -0.302911 2 C -0.302911 3 H 0.150455 4 H 0.138897 5 H 0.150455 6 H 0.138897 7 C -0.042756 8 C -0.339306 9 H 0.124217 10 H 0.137435 11 H 0.133969 12 C -0.042756 13 C -0.339306 14 H 0.124217 15 H 0.137435 16 H 0.133969 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013559 2 C -0.013559 7 C 0.081462 8 C -0.067902 12 C 0.081462 13 C -0.067902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1555 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= -38.4323 YY= -35.6270 ZZ= -40.3336 XY= -0.1196 XZ= 1.2051 YZ= 0.2599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3013 YY= 2.5040 ZZ= -2.2027 XY= -0.1196 XZ= 1.2051 YZ= 0.2599 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= -1014.8615 YYYY= -98.7763 ZZZZ= -86.3373 XXXY= -6.3023 XXXZ= 27.7806 YYYX= 0.9404 YYYZ= 0.2262 ZZZX= -0.1028 ZZZY= 1.1438 XXYY= -182.6290 XXZZ= -209.6623 YYZZ= -33.1644 XXYZ= -1.1690 YYXZ= 0.2602 ZZXY= -0.1605 N-N= 2.130979247766D+02 E-N=-9.683964669964D+02 KE= 2.325013959232D+02 Symmetry AG KE= 1.178150271440D+02 Symmetry AU KE= 1.146863687791D+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 -0.003686444 0.008498593 -0.012452838 2 6 0.003686444 -0.008498593 0.012452838 3 1 0.002839069 0.002116956 0.007741503 4 1 -0.000988854 -0.008122595 0.001380521 5 1 -0.002839069 -0.002116956 -0.007741503 6 1 0.000988854 0.008122595 -0.001380521 7 6 0.019038672 -0.001576052 0.007146129 8 6 -0.010359550 -0.004745851 -0.002899465 9 1 -0.000413833 0.010246538 -0.000294085 10 1 -0.008662694 0.004416358 -0.002560895 11 1 -0.000133475 -0.010016190 0.000024473 12 6 -0.019038672 0.001576052 -0.007146129 13 6 0.010359550 0.004745851 0.002899465 14 1 0.000413833 -0.010246538 0.000294085 15 1 0.008662694 -0.004416358 0.002560895 16 1 0.000133475 0.010016190 -0.000024473 ------------------------------------------------------------------- Cartesian Forces: Max 0.019038672 RMS 0.007197195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022403068 RMS 0.005334623 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 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 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 0.27429 0.31456 0.31456 Eigenvalues --- 0.35329 0.35329 0.35426 0.35426 0.36368 Eigenvalues --- 0.36368 0.36649 0.36649 0.36807 0.36807 Eigenvalues --- 0.62902 0.62902 RFO step: Lambda=-4.26834374D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02360271 RMS(Int)= 0.00008697 Iteration 2 RMS(Cart)= 0.00008906 RMS(Int)= 0.00001712 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001712 ClnCor: largest displacement from symmetrization is 8.10D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93403 0.00017 0.00000 0.00059 0.00059 2.93462 R2 2.05145 0.00847 0.00000 0.02370 0.02370 2.07515 R3 2.04988 0.00826 0.00000 0.02303 0.02303 2.07291 R4 2.85150 -0.00056 0.00000 -0.00175 -0.00175 2.84976 R5 2.05145 0.00847 0.00000 0.02370 0.02370 2.07515 R6 2.04988 0.00826 0.00000 0.02303 0.02303 2.07291 R7 2.85150 -0.00056 0.00000 -0.00175 -0.00175 2.84976 R8 2.48715 0.02240 0.00000 0.03538 0.03538 2.52253 R9 2.03510 0.01025 0.00000 0.02787 0.02787 2.06297 R10 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R11 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R12 2.48715 0.02240 0.00000 0.03538 0.03538 2.52253 R13 2.03510 0.01025 0.00000 0.02787 0.02787 2.06297 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 A1 1.89102 -0.00107 0.00000 -0.00499 -0.00501 1.88601 A2 1.90955 -0.00025 0.00000 0.00230 0.00227 1.91183 A3 1.94344 0.00304 0.00000 0.01632 0.01628 1.95973 A4 1.87990 -0.00006 0.00000 -0.00957 -0.00958 1.87032 A5 1.91937 -0.00056 0.00000 -0.00062 -0.00063 1.91875 A6 1.91923 -0.00120 0.00000 -0.00428 -0.00435 1.91488 A7 1.89102 -0.00107 0.00000 -0.00499 -0.00501 1.88601 A8 1.90955 -0.00025 0.00000 0.00230 0.00227 1.91183 A9 1.94344 0.00304 0.00000 0.01632 0.01628 1.95973 A10 1.87990 -0.00006 0.00000 -0.00957 -0.00958 1.87032 A11 1.91937 -0.00056 0.00000 -0.00062 -0.00063 1.91875 A12 1.91923 -0.00120 0.00000 -0.00428 -0.00435 1.91488 A13 2.17835 0.00156 0.00000 0.00696 0.00696 2.18531 A14 2.01602 -0.00050 0.00000 -0.00176 -0.00176 2.01426 A15 2.08867 -0.00107 0.00000 -0.00525 -0.00525 2.08342 A16 2.12693 0.00036 0.00000 0.00217 0.00217 2.12910 A17 2.12620 -0.00024 0.00000 -0.00147 -0.00147 2.12472 A18 2.03005 -0.00011 0.00000 -0.00069 -0.00069 2.02936 A19 2.17835 0.00156 0.00000 0.00696 0.00696 2.18531 A20 2.01602 -0.00050 0.00000 -0.00176 -0.00176 2.01426 A21 2.08867 -0.00107 0.00000 -0.00525 -0.00525 2.08342 A22 2.12693 0.00036 0.00000 0.00217 0.00217 2.12910 A23 2.12620 -0.00024 0.00000 -0.00147 -0.00147 2.12472 A24 2.03005 -0.00011 0.00000 -0.00069 -0.00069 2.02936 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09656 -0.00082 0.00000 -0.01300 -0.01301 -1.10957 D3 1.02860 -0.00050 0.00000 -0.00612 -0.00609 1.02251 D4 1.09656 0.00082 0.00000 0.01300 0.01301 1.10957 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01643 0.00032 0.00000 0.00688 0.00692 -1.00951 D7 -1.02860 0.00050 0.00000 0.00612 0.00609 -1.02251 D8 1.01643 -0.00032 0.00000 -0.00688 -0.00692 1.00951 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00102 0.00030 0.00000 0.01168 0.01167 2.01269 D11 -1.12194 0.00036 0.00000 0.01438 0.01437 -1.10757 D12 -2.18584 0.00055 0.00000 0.01557 0.01557 -2.17027 D13 0.97438 0.00061 0.00000 0.01827 0.01827 0.99266 D14 -0.11851 -0.00060 0.00000 0.00085 0.00086 -0.11766 D15 3.04171 -0.00054 0.00000 0.00354 0.00356 3.04526 D16 -2.00102 -0.00030 0.00000 -0.01168 -0.01167 -2.01269 D17 1.12194 -0.00036 0.00000 -0.01438 -0.01437 1.10757 D18 2.18584 -0.00055 0.00000 -0.01557 -0.01557 2.17027 D19 -0.97438 -0.00061 0.00000 -0.01827 -0.01827 -0.99266 D20 0.11851 0.00060 0.00000 -0.00085 -0.00086 0.11766 D21 -3.04171 0.00054 0.00000 -0.00354 -0.00356 -3.04526 D22 -3.12634 0.00011 0.00000 0.00367 0.00366 -3.12267 D23 0.01924 0.00009 0.00000 0.00315 0.00315 0.02239 D24 -0.00409 0.00006 0.00000 0.00091 0.00091 -0.00319 D25 3.14148 0.00004 0.00000 0.00039 0.00039 -3.14131 D26 3.12634 -0.00011 0.00000 -0.00367 -0.00366 3.12267 D27 -0.01924 -0.00009 0.00000 -0.00315 -0.00315 -0.02239 D28 0.00409 -0.00006 0.00000 -0.00091 -0.00091 0.00319 D29 -3.14148 -0.00004 0.00000 -0.00039 -0.00039 3.14131 Item Value Threshold Converged? Maximum Force 0.022403 0.000450 NO RMS Force 0.005335 0.000300 NO Maximum Displacement 0.078174 0.001800 NO RMS Displacement 0.023568 0.001200 NO Predicted change in Energy=-2.161124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551245 -0.168852 0.520116 2 6 0 0.551245 0.168852 -0.520116 3 1 0 -0.216486 0.194084 1.500974 4 1 0 -0.661030 -1.257493 0.598044 5 1 0 0.216486 -0.194084 -1.500974 6 1 0 0.661030 1.257493 -0.598044 7 6 0 -1.879413 0.452455 0.167846 8 6 0 -2.986686 -0.224093 -0.145344 9 1 0 -1.898250 1.543930 0.158730 10 1 0 -3.914379 0.279119 -0.408357 11 1 0 -3.011219 -1.312756 -0.148321 12 6 0 1.879413 -0.452455 -0.167846 13 6 0 2.986686 0.224093 0.145344 14 1 0 1.898250 -1.543930 -0.158730 15 1 0 3.914379 -0.279119 0.408357 16 1 0 3.011219 1.312756 0.148321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552936 0.000000 3 H 1.098120 2.162140 0.000000 4 H 1.096935 2.180448 1.766346 0.000000 5 H 2.162140 1.098120 3.057749 2.511324 0.000000 6 H 2.180448 1.096935 2.511324 3.082795 1.766346 7 C 1.508027 2.542011 2.146931 2.143234 2.756042 8 C 2.525324 3.579360 3.249499 2.651268 3.478354 9 H 2.208765 2.889931 2.540085 3.093814 3.201159 10 H 3.517586 4.468383 4.162594 3.736081 4.299044 11 H 2.794065 3.876151 3.577887 2.466477 3.674123 12 C 2.542011 1.508027 2.756042 2.772819 2.146931 13 C 3.579360 2.525324 3.478354 3.963063 3.249499 14 H 2.889931 2.208765 3.201159 2.684151 2.540085 15 H 4.468383 3.517586 4.299044 4.682687 4.162594 16 H 3.876151 2.794065 3.674123 4.504869 3.577887 6 7 8 9 10 6 H 0.000000 7 C 2.772819 0.000000 8 C 3.963063 1.334863 0.000000 9 H 2.684151 1.091676 2.098347 0.000000 10 H 4.682687 2.122061 1.087664 2.446653 0.000000 11 H 4.504869 2.120594 1.088943 3.081175 1.848616 12 C 2.143234 3.880764 4.871507 4.285201 5.844747 13 C 2.651268 4.871507 5.997212 5.060114 6.923461 14 H 3.093814 4.285201 5.060114 4.903985 6.096923 15 H 3.736081 5.844747 6.923461 6.096923 7.891014 16 H 2.466477 4.965761 6.198630 4.914920 7.024401 11 12 13 14 15 11 H 0.000000 12 C 4.965761 0.000000 13 C 6.198630 1.334863 0.000000 14 H 4.914920 1.091676 2.098347 0.000000 15 H 7.024401 2.122061 1.087664 2.446653 0.000000 16 H 6.576555 2.120594 1.088943 3.081175 1.848616 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551245 -0.168852 0.520116 2 6 0 0.551245 0.168852 -0.520116 3 1 0 -0.216486 0.194084 1.500974 4 1 0 -0.661030 -1.257493 0.598044 5 1 0 0.216486 -0.194084 -1.500974 6 1 0 0.661030 1.257493 -0.598044 7 6 0 -1.879413 0.452455 0.167846 8 6 0 -2.986686 -0.224093 -0.145344 9 1 0 -1.898250 1.543930 0.158730 10 1 0 -3.914379 0.279119 -0.408357 11 1 0 -3.011219 -1.312756 -0.148321 12 6 0 1.879413 -0.452455 -0.167846 13 6 0 2.986686 0.224093 0.145344 14 1 0 1.898250 -1.543930 -0.158730 15 1 0 3.914379 -0.279119 0.408357 16 1 0 3.011219 1.312756 0.148321 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635638 1.3408374 1.3227249 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 131072 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 211.4189727621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612717 A.U. after 11 cycles Convg = 0.1957D-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 -0.001062885 0.001714542 -0.002942632 2 6 0.001062885 -0.001714542 0.002942632 3 1 -0.000036848 -0.000275914 0.000762905 4 1 0.000192929 -0.000441933 0.000369906 5 1 0.000036848 0.000275914 -0.000762905 6 1 -0.000192929 0.000441933 -0.000369906 7 6 0.000953831 -0.001784004 0.000335604 8 6 0.000552075 0.000962340 0.000249689 9 1 -0.000668026 -0.000004506 -0.000368906 10 1 0.000529040 0.000030514 0.000318772 11 1 0.000347401 0.000287699 0.000044292 12 6 -0.000953831 0.001784004 -0.000335604 13 6 -0.000552075 -0.000962340 -0.000249689 14 1 0.000668026 0.000004506 0.000368906 15 1 -0.000529040 -0.000030514 -0.000318772 16 1 -0.000347401 -0.000287699 -0.000044292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942632 RMS 0.000922539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001976285 RMS 0.000580875 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= -2.06D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3637D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.00648 0.01713 0.01713 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05417 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27342 0.30848 0.31456 Eigenvalues --- 0.34860 0.35329 0.35393 0.35426 0.36368 Eigenvalues --- 0.36372 0.36649 0.36699 0.36807 0.37724 Eigenvalues --- 0.62902 0.67098 RFO step: Lambda=-9.76101916D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01867. Iteration 1 RMS(Cart)= 0.00875077 RMS(Int)= 0.00003332 Iteration 2 RMS(Cart)= 0.00004568 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 ClnCor: largest displacement from symmetrization is 2.55D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93462 -0.00152 -0.00001 -0.00540 -0.00541 2.92921 R2 2.07515 0.00058 -0.00044 0.00252 0.00208 2.07723 R3 2.07291 0.00044 -0.00043 0.00212 0.00169 2.07460 R4 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84396 R5 2.07515 0.00058 -0.00044 0.00252 0.00208 2.07723 R6 2.07291 0.00044 -0.00043 0.00212 0.00169 2.07460 R7 2.84976 -0.00185 0.00003 -0.00583 -0.00580 2.84396 R8 2.52253 -0.00198 -0.00066 -0.00171 -0.00237 2.52016 R9 2.06297 0.00001 -0.00052 0.00111 0.00059 2.06355 R10 2.05539 -0.00051 -0.00050 -0.00032 -0.00083 2.05456 R11 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R12 2.52253 -0.00198 -0.00066 -0.00171 -0.00237 2.52016 R13 2.06297 0.00001 -0.00052 0.00111 0.00059 2.06355 R14 2.05539 -0.00051 -0.00050 -0.00032 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05755 A1 1.88601 0.00012 0.00009 0.00113 0.00122 1.88724 A2 1.91183 -0.00009 -0.00004 0.00029 0.00025 1.91207 A3 1.95973 0.00035 -0.00030 0.00335 0.00304 1.96276 A4 1.87032 -0.00024 0.00018 -0.00537 -0.00519 1.86513 A5 1.91875 -0.00020 0.00001 -0.00106 -0.00105 1.91770 A6 1.91488 0.00003 0.00008 0.00124 0.00132 1.91620 A7 1.88601 0.00012 0.00009 0.00113 0.00122 1.88724 A8 1.91183 -0.00009 -0.00004 0.00029 0.00025 1.91207 A9 1.95973 0.00035 -0.00030 0.00335 0.00304 1.96276 A10 1.87032 -0.00024 0.00018 -0.00537 -0.00519 1.86513 A11 1.91875 -0.00020 0.00001 -0.00106 -0.00105 1.91770 A12 1.91488 0.00003 0.00008 0.00124 0.00132 1.91620 A13 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A14 2.01426 0.00077 0.00003 0.00466 0.00469 2.01896 A15 2.08342 -0.00076 0.00010 -0.00485 -0.00475 2.07866 A16 2.12910 -0.00018 -0.00004 -0.00103 -0.00107 2.12803 A17 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A18 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 A19 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A20 2.01426 0.00077 0.00003 0.00466 0.00469 2.01896 A21 2.08342 -0.00076 0.00010 -0.00485 -0.00475 2.07866 A22 2.12910 -0.00018 -0.00004 -0.00103 -0.00107 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A24 2.02936 0.00044 0.00001 0.00267 0.00268 2.03204 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10957 -0.00027 0.00024 -0.00561 -0.00537 -1.11494 D3 1.02251 -0.00005 0.00011 -0.00156 -0.00145 1.02107 D4 1.10957 0.00027 -0.00024 0.00561 0.00537 1.11494 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00951 0.00022 -0.00013 0.00405 0.00392 -1.00559 D7 -1.02251 0.00005 -0.00011 0.00156 0.00145 -1.02107 D8 1.00951 -0.00022 0.00013 -0.00405 -0.00392 1.00559 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.01269 0.00010 -0.00022 0.01748 0.01726 2.02995 D11 -1.10757 0.00004 -0.00027 0.01416 0.01389 -1.09368 D12 -2.17027 0.00034 -0.00029 0.02039 0.02010 -2.15017 D13 0.99266 0.00029 -0.00034 0.01708 0.01673 1.00939 D14 -0.11766 -0.00005 -0.00002 0.01395 0.01394 -0.10372 D15 3.04526 -0.00010 -0.00007 0.01064 0.01057 3.05583 D16 -2.01269 -0.00010 0.00022 -0.01748 -0.01726 -2.02995 D17 1.10757 -0.00004 0.00027 -0.01416 -0.01389 1.09368 D18 2.17027 -0.00034 0.00029 -0.02039 -0.02010 2.15017 D19 -0.99266 -0.00029 0.00034 -0.01708 -0.01673 -1.00939 D20 0.11766 0.00005 0.00002 -0.01395 -0.01394 0.10372 D21 -3.04526 0.00010 0.00007 -0.01064 -0.01057 -3.05583 D22 -3.12267 -0.00017 -0.00007 -0.00589 -0.00596 -3.12863 D23 0.02239 -0.00008 -0.00006 -0.00311 -0.00316 0.01923 D24 -0.00319 -0.00010 -0.00002 -0.00235 -0.00237 -0.00556 D25 -3.14131 -0.00001 -0.00001 0.00044 0.00042 -3.14089 D26 3.12267 0.00017 0.00007 0.00589 0.00596 3.12863 D27 -0.02239 0.00008 0.00006 0.00311 0.00316 -0.01923 D28 0.00319 0.00010 0.00002 0.00235 0.00237 0.00556 D29 3.14131 0.00001 0.00001 -0.00044 -0.00042 3.14089 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025132 0.001800 NO RMS Displacement 0.008752 0.001200 NO Predicted change in Energy=-5.042417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553884 -0.171226 0.514370 2 6 0 0.553884 0.171226 -0.514370 3 1 0 -0.225543 0.183771 1.501516 4 1 0 -0.662781 -1.261162 0.587917 5 1 0 0.225543 -0.183771 -1.501516 6 1 0 0.662781 1.261162 -0.587917 7 6 0 -1.878211 0.450507 0.161521 8 6 0 -2.987734 -0.223974 -0.142701 9 1 0 -1.899121 1.542174 0.145430 10 1 0 -3.914961 0.281262 -0.401634 11 1 0 -3.013655 -1.312469 -0.139067 12 6 0 1.878211 -0.450507 -0.161521 13 6 0 2.987734 0.223974 0.142701 14 1 0 1.899121 -1.542174 -0.145430 15 1 0 3.914961 -0.281262 0.401634 16 1 0 3.013655 1.312469 0.139067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550073 0.000000 3 H 1.099221 2.161355 0.000000 4 H 1.097830 2.178771 1.764560 0.000000 5 H 2.161355 1.099221 3.058883 2.513090 0.000000 6 H 2.178771 1.097830 2.513090 3.082502 1.764560 7 C 1.504957 2.539667 2.144305 2.142170 2.755681 8 C 2.521537 3.582928 3.240278 2.648578 3.489003 9 H 2.209416 2.886532 2.546584 3.095646 3.194608 10 H 3.512926 4.471620 4.152503 3.732955 4.309266 11 H 2.789246 3.881950 3.564241 2.461249 3.690885 12 C 2.539667 1.504957 2.755681 2.770462 2.144305 13 C 3.582928 2.521537 3.489003 3.966120 3.240278 14 H 2.886532 2.209416 3.194608 2.679573 2.546584 15 H 4.471620 3.512926 4.309266 4.685150 4.152503 16 H 3.881950 2.789246 3.690885 4.510125 3.564241 6 7 8 9 10 6 H 0.000000 7 C 2.770462 0.000000 8 C 3.966120 1.333610 0.000000 9 H 2.679573 1.091986 2.094606 0.000000 10 H 4.685150 2.119938 1.087225 2.439833 0.000000 11 H 4.510125 2.118412 1.088810 3.077680 1.849668 12 C 2.142170 3.876452 4.871251 4.281732 5.844140 13 C 2.648578 4.871251 5.999027 5.061523 6.924361 14 H 3.095646 4.281732 5.061523 4.901474 6.098697 15 H 3.732955 5.844140 6.924361 6.098697 7.891093 16 H 2.461249 4.967277 6.201349 4.918148 7.025772 11 12 13 14 15 11 H 0.000000 12 C 4.967277 0.000000 13 C 6.201349 1.333610 0.000000 14 H 4.918148 1.091986 2.094606 0.000000 15 H 7.025772 2.119938 1.087225 2.439833 0.000000 16 H 6.579980 2.118412 1.088810 3.077680 1.849668 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553884 -0.171226 0.514370 2 6 0 0.553884 0.171226 -0.514370 3 1 0 -0.225543 0.183771 1.501516 4 1 0 -0.662781 -1.261162 0.587917 5 1 0 0.225543 -0.183771 -1.501516 6 1 0 0.662781 1.261162 -0.587917 7 6 0 -1.878211 0.450507 0.161521 8 6 0 -2.987734 -0.223974 -0.142701 9 1 0 -1.899121 1.542174 0.145430 10 1 0 -3.914961 0.281262 -0.401634 11 1 0 -3.013655 -1.312469 -0.139067 12 6 0 1.878211 -0.450507 -0.161521 13 6 0 2.987734 0.223974 0.142701 14 1 0 1.899121 -1.542174 -0.145430 15 1 0 3.914961 -0.281262 0.401634 16 1 0 3.013655 1.312469 0.139067 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0034286 1.3411147 1.3222517 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 131072 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 211.5716408839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611679304 A.U. after 9 cycles Convg = 0.7274D-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 -0.000131728 0.000547871 -0.000949414 2 6 0.000131728 -0.000547871 0.000949414 3 1 -0.000044987 -0.000183180 0.000192298 4 1 0.000021285 0.000013868 0.000094906 5 1 0.000044987 0.000183180 -0.000192298 6 1 -0.000021285 -0.000013868 -0.000094906 7 6 0.000291832 -0.000293785 0.000189525 8 6 -0.000275852 0.000058733 0.000121905 9 1 -0.000114877 -0.000134929 -0.000178731 10 1 0.000230185 -0.000049725 0.000101369 11 1 0.000071203 0.000188899 -0.000048962 12 6 -0.000291832 0.000293785 -0.000189525 13 6 0.000275852 -0.000058733 -0.000121905 14 1 0.000114877 0.000134929 0.000178731 15 1 -0.000230185 0.000049725 -0.000101369 16 1 -0.000071203 -0.000188899 0.000048962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949414 RMS 0.000271964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000394890 RMS 0.000140296 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= -6.66D-05 DEPred=-5.04D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6571D-01 1.7682D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00474 0.00648 0.01703 0.01706 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04987 0.05405 0.09178 0.09291 Eigenvalues --- 0.12813 0.12879 0.15544 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21297 0.21948 Eigenvalues --- 0.22000 0.22037 0.27206 0.31456 0.31822 Eigenvalues --- 0.35053 0.35329 0.35426 0.35480 0.36368 Eigenvalues --- 0.36431 0.36649 0.36713 0.36807 0.37321 Eigenvalues --- 0.62902 0.68161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.61874702D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50035 -0.50035 Iteration 1 RMS(Cart)= 0.01125877 RMS(Int)= 0.00004505 Iteration 2 RMS(Cart)= 0.00006353 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92921 -0.00039 -0.00271 -0.00027 -0.00298 2.92623 R2 2.07723 0.00010 0.00104 -0.00003 0.00101 2.07823 R3 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R4 2.84396 -0.00031 -0.00290 0.00052 -0.00239 2.84157 R5 2.07723 0.00010 0.00104 -0.00003 0.00101 2.07823 R6 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R7 2.84396 -0.00031 -0.00290 0.00052 -0.00239 2.84157 R8 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51982 R9 2.06355 -0.00013 0.00029 -0.00043 -0.00013 2.06342 R10 2.05456 -0.00024 -0.00041 -0.00040 -0.00081 2.05374 R11 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R12 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51982 R13 2.06355 -0.00013 0.00029 -0.00043 -0.00013 2.06342 R14 2.05456 -0.00024 -0.00041 -0.00040 -0.00081 2.05374 R15 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 A1 1.88724 -0.00004 0.00061 -0.00016 0.00045 1.88768 A2 1.91207 -0.00003 0.00012 0.00039 0.00051 1.91258 A3 1.96276 0.00033 0.00152 0.00215 0.00366 1.96643 A4 1.86513 -0.00006 -0.00260 -0.00136 -0.00396 1.86116 A5 1.91770 -0.00010 -0.00053 -0.00013 -0.00066 1.91704 A6 1.91620 -0.00011 0.00066 -0.00105 -0.00040 1.91580 A7 1.88724 -0.00004 0.00061 -0.00016 0.00045 1.88768 A8 1.91207 -0.00003 0.00012 0.00039 0.00051 1.91258 A9 1.96276 0.00033 0.00152 0.00215 0.00366 1.96643 A10 1.86513 -0.00006 -0.00260 -0.00136 -0.00396 1.86116 A11 1.91770 -0.00010 -0.00053 -0.00013 -0.00066 1.91704 A12 1.91620 -0.00011 0.00066 -0.00105 -0.00040 1.91580 A13 2.18543 0.00015 0.00006 0.00107 0.00112 2.18655 A14 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A15 2.07866 -0.00024 -0.00238 -0.00046 -0.00284 2.07582 A16 2.12803 -0.00006 -0.00054 -0.00019 -0.00073 2.12730 A17 2.12311 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A18 2.03204 0.00008 0.00134 -0.00015 0.00119 2.03322 A19 2.18543 0.00015 0.00006 0.00107 0.00112 2.18655 A20 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A21 2.07866 -0.00024 -0.00238 -0.00046 -0.00284 2.07582 A22 2.12803 -0.00006 -0.00054 -0.00019 -0.00073 2.12730 A23 2.12311 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A24 2.03204 0.00008 0.00134 -0.00015 0.00119 2.03322 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11494 -0.00011 -0.00269 -0.00150 -0.00419 -1.11913 D3 1.02107 -0.00006 -0.00072 -0.00110 -0.00182 1.01924 D4 1.11494 0.00011 0.00269 0.00150 0.00419 1.11913 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00559 0.00006 0.00196 0.00041 0.00237 -1.00322 D7 -1.02107 0.00006 0.00072 0.00110 0.00182 -1.01924 D8 1.00559 -0.00006 -0.00196 -0.00041 -0.00237 1.00322 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.02995 0.00009 0.00864 0.01254 0.02118 2.05113 D11 -1.09368 0.00007 0.00695 0.01236 0.01931 -1.07437 D12 -2.15017 0.00019 0.01006 0.01367 0.02372 -2.12644 D13 1.00939 0.00017 0.00837 0.01348 0.02185 1.03124 D14 -0.10372 -0.00002 0.00697 0.01131 0.01829 -0.08543 D15 3.05583 -0.00003 0.00529 0.01113 0.01641 3.07225 D16 -2.02995 -0.00009 -0.00864 -0.01254 -0.02118 -2.05113 D17 1.09368 -0.00007 -0.00695 -0.01236 -0.01931 1.07437 D18 2.15017 -0.00019 -0.01006 -0.01367 -0.02372 2.12644 D19 -1.00939 -0.00017 -0.00837 -0.01348 -0.02185 -1.03124 D20 0.10372 0.00002 -0.00697 -0.01131 -0.01829 0.08543 D21 -3.05583 0.00003 -0.00529 -0.01113 -0.01641 -3.07225 D22 -3.12863 -0.00004 -0.00298 0.00012 -0.00285 -3.13148 D23 0.01923 -0.00007 -0.00158 -0.00229 -0.00386 0.01537 D24 -0.00556 -0.00002 -0.00119 0.00031 -0.00088 -0.00644 D25 -3.14089 -0.00005 0.00021 -0.00210 -0.00189 3.14041 D26 3.12863 0.00004 0.00298 -0.00012 0.00285 3.13148 D27 -0.01923 0.00007 0.00158 0.00229 0.00386 -0.01537 D28 0.00556 0.00002 0.00119 -0.00031 0.00088 0.00644 D29 3.14089 0.00005 -0.00021 0.00210 0.00189 -3.14041 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.030835 0.001800 NO RMS Displacement 0.011251 0.001200 NO Predicted change in Energy=-1.619572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557343 -0.174707 0.508238 2 6 0 0.557343 0.174707 -0.508238 3 1 0 -0.235879 0.170799 1.501589 4 1 0 -0.666110 -1.265359 0.574728 5 1 0 0.235879 -0.170799 -1.501589 6 1 0 0.666110 1.265359 -0.574728 7 6 0 -1.879784 0.447635 0.154777 8 6 0 -2.993475 -0.224534 -0.138354 9 1 0 -1.899230 1.539075 0.129113 10 1 0 -3.919376 0.282986 -0.395752 11 1 0 -3.022957 -1.312613 -0.127319 12 6 0 1.879784 -0.447635 -0.154777 13 6 0 2.993475 0.224534 0.138354 14 1 0 1.899230 -1.539075 -0.129113 15 1 0 3.919376 -0.282986 0.395752 16 1 0 3.022957 1.312613 0.127319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548496 0.000000 3 H 1.099754 2.160699 0.000000 4 H 1.098077 2.177945 1.762589 0.000000 5 H 2.160699 1.099754 3.059138 2.514505 0.000000 6 H 2.177945 1.098077 2.514505 3.082303 1.762589 7 C 1.503694 2.540407 2.143121 2.140960 2.757179 8 C 2.520973 3.592286 3.232652 2.647344 3.505713 9 H 2.209400 2.881401 2.553940 3.095805 3.184580 10 H 3.511402 4.479441 4.144953 3.731346 4.323764 11 H 2.788909 3.895608 3.552697 2.459640 3.716499 12 C 2.540407 1.503694 2.757179 2.771719 2.143121 13 C 3.592286 2.520973 3.505713 3.975269 3.232652 14 H 2.881401 2.209400 3.184580 2.674188 2.553940 15 H 4.479441 3.511402 4.323764 4.692949 4.144953 16 H 3.895608 2.788909 3.716499 4.522756 3.552697 6 7 8 9 10 6 H 0.000000 7 C 2.771719 0.000000 8 C 3.975269 1.333433 0.000000 9 H 2.674188 1.091915 2.092660 0.000000 10 H 4.692949 2.118991 1.086794 2.436027 0.000000 11 H 4.522756 2.117756 1.088534 3.075816 1.849746 12 C 2.140960 3.877072 4.878391 4.278850 5.849968 13 C 2.647344 4.878391 6.010142 5.066229 6.933700 14 H 3.095805 4.278850 5.066229 4.895916 6.103047 15 H 3.731346 5.849968 6.933700 6.103047 7.898913 16 H 2.459640 4.978535 6.215372 4.927394 7.037735 11 12 13 14 15 11 H 0.000000 12 C 4.978535 0.000000 13 C 6.215372 1.333433 0.000000 14 H 4.927394 1.091915 2.092660 0.000000 15 H 7.037735 2.118991 1.086794 2.436027 0.000000 16 H 6.596189 2.117756 1.088534 3.075816 1.849746 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557343 -0.174707 0.508238 2 6 0 0.557343 0.174707 -0.508238 3 1 0 -0.235879 0.170799 1.501589 4 1 0 -0.666110 -1.265359 0.574728 5 1 0 0.235879 -0.170799 -1.501589 6 1 0 0.666110 1.265359 -0.574728 7 6 0 -1.879784 0.447635 0.154777 8 6 0 -2.993475 -0.224534 -0.138354 9 1 0 -1.899230 1.539075 0.129113 10 1 0 -3.919376 0.282986 -0.395752 11 1 0 -3.022957 -1.312613 -0.127319 12 6 0 1.879784 -0.447635 -0.154777 13 6 0 2.993475 0.224534 0.138354 14 1 0 1.899230 -1.539075 -0.129113 15 1 0 3.919376 -0.282986 0.395752 16 1 0 3.022957 1.312613 0.127319 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1658160 1.3376728 1.3179981 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 131072 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 211.5520700313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698328 A.U. after 9 cycles Convg = 0.6188D-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 0.000324115 -0.000218008 0.000244832 2 6 -0.000324115 0.000218008 -0.000244832 3 1 -0.000064839 -0.000003327 -0.000044924 4 1 -0.000022019 0.000064884 -0.000080295 5 1 0.000064839 0.000003327 0.000044924 6 1 0.000022019 -0.000064884 0.000080295 7 6 -0.000186794 0.000243555 -0.000138746 8 6 -0.000033813 -0.000151148 0.000067788 9 1 0.000112294 -0.000028851 -0.000013888 10 1 -0.000038080 0.000001082 0.000022737 11 1 -0.000048159 0.000000843 -0.000030435 12 6 0.000186794 -0.000243555 0.000138746 13 6 0.000033813 0.000151148 -0.000067788 14 1 -0.000112294 0.000028851 0.000013888 15 1 0.000038080 -0.000001082 -0.000022737 16 1 0.000048159 -0.000000843 0.000030435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324115 RMS 0.000127605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224946 RMS 0.000063019 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= -1.90D-05 DEPred=-1.62D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.18D-02 DXNew= 5.6571D-01 2.1535D-01 Trust test= 1.17D+00 RLast= 7.18D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00648 0.01693 0.01703 Eigenvalues --- 0.03128 0.03198 0.03198 0.03224 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09193 0.09333 Eigenvalues --- 0.12841 0.12906 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16886 0.21797 0.21943 Eigenvalues --- 0.22000 0.22044 0.27228 0.31456 0.33649 Eigenvalues --- 0.35279 0.35329 0.35426 0.35809 0.36368 Eigenvalues --- 0.36522 0.36649 0.36752 0.36807 0.37486 Eigenvalues --- 0.62902 0.69591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.81036088D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35749 -0.47462 0.11713 Iteration 1 RMS(Cart)= 0.00603673 RMS(Int)= 0.00001218 Iteration 2 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 3.16D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92623 0.00000 -0.00043 -0.00036 -0.00079 2.92544 R2 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R3 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R4 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R5 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R6 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R7 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R8 2.51982 0.00016 0.00016 -0.00003 0.00013 2.51996 R9 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R10 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05373 R11 2.05703 0.00000 -0.00016 0.00011 -0.00004 2.05699 R12 2.51982 0.00016 0.00016 -0.00003 0.00013 2.51996 R13 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R14 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05373 R15 2.05703 0.00000 -0.00016 0.00011 -0.00004 2.05699 A1 1.88768 0.00003 0.00002 0.00039 0.00041 1.88809 A2 1.91258 0.00002 0.00015 0.00013 0.00028 1.91287 A3 1.96643 -0.00004 0.00095 -0.00074 0.00021 1.96664 A4 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A5 1.91704 -0.00002 -0.00011 -0.00044 -0.00055 1.91649 A6 1.91580 -0.00001 -0.00030 0.00007 -0.00022 1.91557 A7 1.88768 0.00003 0.00002 0.00039 0.00041 1.88809 A8 1.91258 0.00002 0.00015 0.00013 0.00028 1.91287 A9 1.96643 -0.00004 0.00095 -0.00074 0.00021 1.96664 A10 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A11 1.91704 -0.00002 -0.00011 -0.00044 -0.00055 1.91649 A12 1.91580 -0.00001 -0.00030 0.00007 -0.00022 1.91557 A13 2.18655 0.00000 0.00039 -0.00027 0.00012 2.18667 A14 2.02070 -0.00011 0.00008 -0.00035 -0.00028 2.02043 A15 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A16 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A17 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A18 2.03322 -0.00005 0.00011 -0.00014 -0.00004 2.03319 A19 2.18655 0.00000 0.00039 -0.00027 0.00012 2.18667 A20 2.02070 -0.00011 0.00008 -0.00035 -0.00028 2.02043 A21 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A22 2.12730 -0.00002 -0.00013 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00004 2.03319 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11913 0.00005 -0.00087 0.00108 0.00021 -1.11892 D3 1.01924 0.00003 -0.00048 0.00076 0.00028 1.01952 D4 1.11913 -0.00005 0.00087 -0.00108 -0.00021 1.11892 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00315 D7 -1.01924 -0.00003 0.00048 -0.00076 -0.00028 -1.01952 D8 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00315 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.05113 0.00005 0.00555 0.00631 0.01186 2.06299 D11 -1.07437 0.00002 0.00527 0.00436 0.00963 -1.06474 D12 -2.12644 0.00004 0.00613 0.00601 0.01214 -2.11430 D13 1.03124 0.00002 0.00585 0.00406 0.00991 1.04114 D14 -0.08543 0.00005 0.00490 0.00660 0.01151 -0.07392 D15 3.07225 0.00003 0.00463 0.00465 0.00928 3.08152 D16 -2.05113 -0.00005 -0.00555 -0.00631 -0.01186 -2.06299 D17 1.07437 -0.00002 -0.00527 -0.00436 -0.00963 1.06474 D18 2.12644 -0.00004 -0.00613 -0.00601 -0.01214 2.11430 D19 -1.03124 -0.00002 -0.00585 -0.00406 -0.00991 -1.04114 D20 0.08543 -0.00005 -0.00490 -0.00660 -0.01151 0.07392 D21 -3.07225 -0.00003 -0.00463 -0.00465 -0.00928 -3.08152 D22 -3.13148 -0.00003 -0.00032 -0.00234 -0.00266 -3.13414 D23 0.01537 -0.00003 -0.00101 -0.00113 -0.00214 0.01322 D24 -0.00644 -0.00001 -0.00004 -0.00033 -0.00037 -0.00681 D25 3.14041 0.00000 -0.00073 0.00087 0.00015 3.14056 D26 3.13148 0.00003 0.00032 0.00234 0.00266 3.13414 D27 -0.01537 0.00003 0.00101 0.00113 0.00214 -0.01322 D28 0.00644 0.00001 0.00004 0.00033 0.00037 0.00681 D29 -3.14041 0.00000 0.00073 -0.00087 -0.00015 -3.14056 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015928 0.001800 NO RMS Displacement 0.006035 0.001200 NO Predicted change in Energy=-2.414937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558779 -0.177066 0.505519 2 6 0 0.558779 0.177066 -0.505519 3 1 0 -0.241175 0.164345 1.501573 4 1 0 -0.667537 -1.267987 0.567169 5 1 0 0.241175 -0.164345 -1.501573 6 1 0 0.667537 1.267987 -0.567169 7 6 0 -1.880514 0.446241 0.150696 8 6 0 -2.996423 -0.224999 -0.136384 9 1 0 -1.897739 1.537590 0.120685 10 1 0 -3.922034 0.283561 -0.392728 11 1 0 -3.028364 -1.312931 -0.120783 12 6 0 1.880514 -0.446241 -0.150696 13 6 0 2.996423 0.224999 0.136384 14 1 0 1.897739 -1.537590 -0.120685 15 1 0 3.922034 -0.283561 0.392728 16 1 0 3.028364 1.312931 0.120783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548076 0.000000 3 H 1.099799 2.160672 0.000000 4 H 1.098061 2.177772 1.762518 0.000000 5 H 2.160672 1.099799 3.059344 2.514653 0.000000 6 H 2.177772 1.098061 2.514653 3.082258 1.762518 7 C 1.503794 2.540319 2.142841 2.140874 2.757603 8 C 2.521199 3.596856 3.228913 2.646983 3.514180 9 H 2.209289 2.877088 2.556728 3.095805 3.178563 10 H 3.511482 4.483497 4.141414 3.731012 4.331566 11 H 2.789497 3.903294 3.547225 2.459431 3.730377 12 C 2.540319 1.503794 2.757603 2.771852 2.142841 13 C 3.596856 2.521199 3.514180 3.979848 3.228913 14 H 2.877088 2.209289 3.178563 2.669546 2.556728 15 H 4.483497 3.511482 4.331566 4.697200 4.141414 16 H 3.903294 2.789497 3.730377 4.529910 3.547225 6 7 8 9 10 6 H 0.000000 7 C 2.771852 0.000000 8 C 3.979848 1.333503 0.000000 9 H 2.669546 1.091898 2.092824 0.000000 10 H 4.697200 2.118862 1.086785 2.435970 0.000000 11 H 4.529910 2.118005 1.088512 3.076051 1.849699 12 C 2.140874 3.877202 4.881974 4.276030 5.853268 13 C 2.646983 4.881974 6.015904 5.067146 6.938907 14 H 3.095805 4.276030 5.067146 4.890875 6.104126 15 H 3.731012 5.853268 6.938907 6.104126 7.903667 16 H 2.459431 4.984890 6.223296 4.931223 7.044950 11 12 13 14 15 11 H 0.000000 12 C 4.984890 0.000000 13 C 6.223296 1.333503 0.000000 14 H 4.931223 1.091898 2.092824 0.000000 15 H 7.044950 2.118862 1.086785 2.435970 0.000000 16 H 6.605865 2.118005 1.088512 3.076051 1.849699 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558779 -0.177066 0.505519 2 6 0 0.558779 0.177066 -0.505519 3 1 0 -0.241175 0.164345 1.501573 4 1 0 -0.667537 -1.267987 0.567169 5 1 0 0.241175 -0.164345 -1.501573 6 1 0 0.667537 1.267987 -0.567169 7 6 0 -1.880514 0.446241 0.150696 8 6 0 -2.996423 -0.224999 -0.136384 9 1 0 -1.897739 1.537590 0.120685 10 1 0 -3.922034 0.283561 -0.392728 11 1 0 -3.028364 -1.312931 -0.120783 12 6 0 1.880514 -0.446241 -0.150696 13 6 0 2.996423 0.224999 0.136384 14 1 0 1.897739 -1.537590 -0.120685 15 1 0 3.922034 -0.283561 0.392728 16 1 0 3.028364 1.312931 0.120783 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2391262 1.3359563 1.3158038 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 131072 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 211.5194791936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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=19759383. SCF Done: E(RB3LYP) = -234.611701923 A.U. after 8 cycles Convg = 0.4935D-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 0.000185449 -0.000186410 0.000220589 2 6 -0.000185449 0.000186410 -0.000220589 3 1 -0.000033346 0.000014026 -0.000053128 4 1 -0.000015778 0.000050349 -0.000058872 5 1 0.000033346 -0.000014026 0.000053128 6 1 0.000015778 -0.000050349 0.000058872 7 6 -0.000227535 0.000129450 -0.000046858 8 6 0.000030431 -0.000047004 0.000066062 9 1 0.000081528 -0.000015108 -0.000004458 10 1 -0.000042778 -0.000005678 -0.000021514 11 1 -0.000024973 -0.000005123 -0.000021442 12 6 0.000227535 -0.000129450 0.000046858 13 6 -0.000030431 0.000047004 -0.000066062 14 1 -0.000081528 0.000015108 0.000004458 15 1 0.000042778 0.000005678 0.000021514 16 1 0.000024973 0.000005123 0.000021442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227535 RMS 0.000095030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000196029 RMS 0.000046322 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=-2.41D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.6571D-01 1.1311D-01 Trust test= 1.49D+00 RLast= 3.77D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00648 0.01703 0.01751 Eigenvalues --- 0.03143 0.03198 0.03198 0.03302 0.04026 Eigenvalues --- 0.04028 0.05341 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12903 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16182 0.21779 0.21943 Eigenvalues --- 0.22000 0.22076 0.27562 0.31456 0.32546 Eigenvalues --- 0.35115 0.35329 0.35426 0.35454 0.36368 Eigenvalues --- 0.36418 0.36649 0.36708 0.36807 0.37808 Eigenvalues --- 0.62902 0.68508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.24253817D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50475 -0.45267 -0.16244 0.11036 Iteration 1 RMS(Cart)= 0.00308134 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R2 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R3 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R4 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R5 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R6 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R8 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R9 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R10 2.05373 0.00004 0.00004 0.00008 0.00011 2.05384 R11 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R12 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05373 0.00004 0.00004 0.00008 0.00011 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 1.88809 0.00000 0.00010 0.00008 0.00018 1.88827 A2 1.91287 0.00000 0.00014 -0.00003 0.00012 1.91298 A3 1.96664 -0.00001 -0.00004 -0.00011 -0.00014 1.96650 A4 1.86102 0.00003 0.00029 0.00025 0.00055 1.86157 A5 1.91649 -0.00001 -0.00020 -0.00024 -0.00044 1.91605 A6 1.91557 -0.00001 -0.00028 0.00006 -0.00021 1.91536 A7 1.88809 0.00000 0.00010 0.00008 0.00018 1.88827 A8 1.91287 0.00000 0.00014 -0.00003 0.00012 1.91298 A9 1.96664 -0.00001 -0.00004 -0.00011 -0.00014 1.96650 A10 1.86102 0.00003 0.00029 0.00025 0.00055 1.86157 A11 1.91649 -0.00001 -0.00020 -0.00024 -0.00044 1.91605 A12 1.91557 -0.00001 -0.00028 0.00006 -0.00021 1.91536 A13 2.18667 0.00000 0.00010 -0.00011 0.00000 2.18667 A14 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A15 2.07601 0.00008 0.00047 0.00013 0.00061 2.07662 A16 2.12698 0.00002 -0.00008 0.00013 0.00005 2.12703 A17 2.12300 0.00002 0.00033 -0.00011 0.00022 2.12322 A18 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A19 2.18667 0.00000 0.00010 -0.00011 0.00000 2.18667 A20 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A21 2.07601 0.00008 0.00047 0.00013 0.00061 2.07662 A22 2.12698 0.00002 -0.00008 0.00013 0.00005 2.12703 A23 2.12300 0.00002 0.00033 -0.00011 0.00022 2.12322 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11892 0.00004 0.00048 0.00033 0.00081 -1.11811 D3 1.01952 0.00002 0.00020 0.00032 0.00052 1.02004 D4 1.11892 -0.00004 -0.00048 -0.00033 -0.00081 1.11811 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00315 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D7 -1.01952 -0.00002 -0.00020 -0.00032 -0.00052 -1.02004 D8 1.00315 0.00002 0.00028 0.00001 0.00029 1.00345 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06299 0.00001 0.00518 0.00053 0.00571 2.06871 D11 -1.06474 0.00002 0.00433 0.00142 0.00576 -1.05899 D12 -2.11430 0.00000 0.00514 0.00039 0.00554 -2.10877 D13 1.04114 0.00001 0.00429 0.00129 0.00558 1.04672 D14 -0.07392 0.00002 0.00522 0.00060 0.00582 -0.06810 D15 3.08152 0.00003 0.00437 0.00149 0.00586 3.08739 D16 -2.06299 -0.00001 -0.00518 -0.00053 -0.00571 -2.06871 D17 1.06474 -0.00002 -0.00433 -0.00142 -0.00576 1.05899 D18 2.11430 0.00000 -0.00514 -0.00039 -0.00554 2.10877 D19 -1.04114 -0.00001 -0.00429 -0.00129 -0.00558 -1.04672 D20 0.07392 -0.00002 -0.00522 -0.00060 -0.00582 0.06810 D21 -3.08152 -0.00003 -0.00437 -0.00149 -0.00586 -3.08739 D22 -3.13414 0.00002 -0.00083 0.00099 0.00016 -3.13399 D23 0.01322 -0.00001 -0.00093 0.00017 -0.00076 0.01246 D24 -0.00681 0.00001 0.00003 0.00007 0.00010 -0.00671 D25 3.14056 -0.00002 -0.00007 -0.00075 -0.00082 3.13974 D26 3.13414 -0.00002 0.00083 -0.00099 -0.00016 3.13399 D27 -0.01322 0.00001 0.00093 -0.00017 0.00076 -0.01246 D28 0.00681 -0.00001 -0.00003 -0.00007 -0.00010 0.00671 D29 -3.14056 0.00002 0.00007 0.00075 0.00082 -3.13974 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008126 0.001800 NO RMS Displacement 0.003081 0.001200 NO Predicted change in Energy=-7.506762D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559387 -0.178462 0.504406 2 6 0 0.559387 0.178462 -0.504406 3 1 0 -0.243572 0.161042 1.501595 4 1 0 -0.668172 -1.269446 0.563152 5 1 0 0.243572 -0.161042 -1.501595 6 1 0 0.668172 1.269446 -0.563152 7 6 0 -1.881123 0.445547 0.149146 8 6 0 -2.998074 -0.225211 -0.135055 9 1 0 -1.896507 1.536813 0.116384 10 1 0 -3.923411 0.283678 -0.391992 11 1 0 -3.031257 -1.313067 -0.117284 12 6 0 1.881123 -0.445547 -0.149146 13 6 0 2.998074 0.225211 0.135055 14 1 0 1.896507 -1.536813 -0.116384 15 1 0 3.923411 -0.283678 0.391992 16 1 0 3.031257 1.313067 0.117284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548145 0.000000 3 H 1.099721 2.160806 0.000000 4 H 1.097967 2.177847 1.762741 0.000000 5 H 2.160806 1.099721 3.059443 2.514560 0.000000 6 H 2.177847 1.097967 2.514560 3.082263 1.762741 7 C 1.504187 2.540581 2.142809 2.140992 2.758119 8 C 2.521565 3.599292 3.227243 2.646953 3.518497 9 H 2.209212 2.874355 2.558075 3.095722 3.174981 10 H 3.511945 4.485442 4.140281 3.731096 4.335060 11 H 2.789976 3.907332 3.544707 2.459485 3.737376 12 C 2.540581 1.504187 2.758119 2.772198 2.142809 13 C 3.599292 2.521565 3.518497 3.982290 3.227243 14 H 2.874355 2.209212 3.174981 2.666614 2.558075 15 H 4.485442 3.511945 4.335060 4.699327 4.140281 16 H 3.907332 2.789976 3.737376 4.533646 3.544707 6 7 8 9 10 6 H 0.000000 7 C 2.772198 0.000000 8 C 3.982290 1.333517 0.000000 9 H 2.666614 1.091867 2.093180 0.000000 10 H 4.699327 2.118956 1.086845 2.436624 0.000000 11 H 4.533646 2.118140 1.088507 3.076374 1.849594 12 C 2.140992 3.877823 4.884190 4.274429 5.855199 13 C 2.646953 4.884190 6.019106 5.067304 6.941769 14 H 3.095722 4.274429 5.067304 4.887567 6.104227 15 H 3.731096 5.855199 6.941769 6.104227 7.906273 16 H 2.459485 4.988494 6.227585 4.932840 7.048859 11 12 13 14 15 11 H 0.000000 12 C 4.988494 0.000000 13 C 6.227585 1.333517 0.000000 14 H 4.932840 1.091867 2.093180 0.000000 15 H 7.048859 2.118956 1.086845 2.436624 0.000000 16 H 6.611027 2.118140 1.088507 3.076374 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559387 -0.178462 0.504406 2 6 0 0.559387 0.178462 -0.504406 3 1 0 -0.243572 0.161042 1.501595 4 1 0 -0.668172 -1.269446 0.563152 5 1 0 0.243572 -0.161042 -1.501595 6 1 0 0.668172 1.269446 -0.563152 7 6 0 -1.881123 0.445547 0.149146 8 6 0 -2.998074 -0.225211 -0.135055 9 1 0 -1.896507 1.536813 0.116384 10 1 0 -3.923411 0.283678 -0.391992 11 1 0 -3.031257 -1.313067 -0.117284 12 6 0 1.881123 -0.445547 -0.149146 13 6 0 2.998074 0.225211 0.135055 14 1 0 1.896507 -1.536813 -0.116384 15 1 0 3.923411 -0.283678 0.391992 16 1 0 3.031257 1.313067 0.117284 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706479 1.3349204 1.3145446 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 131072 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 211.4886632926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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=19759383. SCF Done: E(RB3LYP) = -234.611702777 A.U. after 7 cycles Convg = 0.7748D-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 0.000015540 -0.000016117 0.000036299 2 6 -0.000015540 0.000016117 -0.000036299 3 1 0.000008499 -0.000003482 -0.000002523 4 1 -0.000001454 0.000004241 -0.000008822 5 1 -0.000008499 0.000003482 0.000002523 6 1 0.000001454 -0.000004241 0.000008822 7 6 -0.000021606 -0.000005785 -0.000027490 8 6 0.000014719 0.000014195 -0.000005664 9 1 0.000008410 0.000002108 0.000016303 10 1 -0.000009564 -0.000006600 0.000009377 11 1 -0.000002843 -0.000005029 0.000005247 12 6 0.000021606 0.000005785 0.000027490 13 6 -0.000014719 -0.000014195 0.000005664 14 1 -0.000008410 -0.000002108 -0.000016303 15 1 0.000009564 0.000006600 -0.000009377 16 1 0.000002843 0.000005029 -0.000005247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036299 RMS 0.000013445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015108 RMS 0.000006518 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= -8.54D-07 DEPred=-7.51D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.00D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01704 0.01765 Eigenvalues --- 0.03143 0.03198 0.03198 0.03343 0.04028 Eigenvalues --- 0.04033 0.04857 0.05392 0.09220 0.09335 Eigenvalues --- 0.12841 0.12929 0.14633 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21625 0.21944 Eigenvalues --- 0.22000 0.22055 0.27304 0.30111 0.31456 Eigenvalues --- 0.35052 0.35329 0.35418 0.35426 0.36368 Eigenvalues --- 0.36425 0.36649 0.36709 0.36807 0.37867 Eigenvalues --- 0.62902 0.68089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.77956872D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90725 0.19472 -0.13608 0.03027 0.00383 Iteration 1 RMS(Cart)= 0.00008055 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 9.81D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R2 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R3 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R4 2.84250 0.00001 0.00005 0.00002 0.00007 2.84257 R5 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00003 2.07483 R7 2.84250 0.00001 0.00005 0.00002 0.00007 2.84257 R8 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R11 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A2 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A3 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A4 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A5 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A6 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A7 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A8 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A11 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A12 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A13 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A14 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A15 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A16 2.12703 0.00001 -0.00001 0.00009 0.00008 2.12712 A17 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A18 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03286 A19 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A20 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.12703 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03286 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11811 0.00000 0.00011 -0.00002 0.00009 -1.11802 D3 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D4 1.11811 0.00000 -0.00011 0.00002 -0.00009 1.11802 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D7 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D8 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.06871 0.00000 -0.00011 0.00004 -0.00007 2.06864 D11 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D12 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D13 1.04672 -0.00001 -0.00032 0.00002 -0.00030 1.04643 D14 -0.06810 0.00001 -0.00004 0.00009 0.00004 -0.06806 D15 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D16 -2.06871 0.00000 0.00011 -0.00004 0.00007 -2.06864 D17 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D18 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D19 -1.04672 0.00001 0.00032 -0.00002 0.00030 -1.04643 D20 0.06810 -0.00001 0.00004 -0.00009 -0.00004 0.06806 D21 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D22 -3.13399 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D23 0.01246 0.00000 0.00000 0.00005 0.00005 0.01251 D24 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D25 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D26 3.13399 0.00001 0.00017 0.00004 0.00021 3.13419 D27 -0.01246 0.00000 0.00000 -0.00005 -0.00005 -0.01251 D28 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D29 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.602862D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.098 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(2,6) 1.098 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1899 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6058 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6721 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.66 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7814 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.742 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.1899 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.6058 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6721 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.66 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.7814 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.742 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2867 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.7272 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9814 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8701 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6516 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4778 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2867 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.7272 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9814 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8701 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.0627 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.444 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.0627 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -57.4932 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.444 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 57.4932 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 118.5282 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -60.6754 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -120.8235 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 59.9729 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -3.9021 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 176.8943 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -118.5282 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 60.6754 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 120.8235 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -59.9729 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 3.9021 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -176.8943 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.5641 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.7139 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.3843 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.8938 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.5641 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.7139 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3843 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559387 -0.178462 0.504406 2 6 0 0.559387 0.178462 -0.504406 3 1 0 -0.243572 0.161042 1.501595 4 1 0 -0.668172 -1.269446 0.563152 5 1 0 0.243572 -0.161042 -1.501595 6 1 0 0.668172 1.269446 -0.563152 7 6 0 -1.881123 0.445547 0.149146 8 6 0 -2.998074 -0.225211 -0.135055 9 1 0 -1.896507 1.536813 0.116384 10 1 0 -3.923411 0.283678 -0.391992 11 1 0 -3.031257 -1.313067 -0.117284 12 6 0 1.881123 -0.445547 -0.149146 13 6 0 2.998074 0.225211 0.135055 14 1 0 1.896507 -1.536813 -0.116384 15 1 0 3.923411 -0.283678 0.391992 16 1 0 3.031257 1.313067 0.117284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548145 0.000000 3 H 1.099721 2.160806 0.000000 4 H 1.097967 2.177847 1.762741 0.000000 5 H 2.160806 1.099721 3.059443 2.514560 0.000000 6 H 2.177847 1.097967 2.514560 3.082263 1.762741 7 C 1.504187 2.540581 2.142809 2.140992 2.758119 8 C 2.521565 3.599292 3.227243 2.646953 3.518497 9 H 2.209212 2.874355 2.558075 3.095722 3.174981 10 H 3.511945 4.485442 4.140281 3.731096 4.335060 11 H 2.789976 3.907332 3.544707 2.459485 3.737376 12 C 2.540581 1.504187 2.758119 2.772198 2.142809 13 C 3.599292 2.521565 3.518497 3.982290 3.227243 14 H 2.874355 2.209212 3.174981 2.666614 2.558075 15 H 4.485442 3.511945 4.335060 4.699327 4.140281 16 H 3.907332 2.789976 3.737376 4.533646 3.544707 6 7 8 9 10 6 H 0.000000 7 C 2.772198 0.000000 8 C 3.982290 1.333517 0.000000 9 H 2.666614 1.091867 2.093180 0.000000 10 H 4.699327 2.118956 1.086845 2.436624 0.000000 11 H 4.533646 2.118140 1.088507 3.076374 1.849594 12 C 2.140992 3.877823 4.884190 4.274429 5.855199 13 C 2.646953 4.884190 6.019106 5.067304 6.941769 14 H 3.095722 4.274429 5.067304 4.887567 6.104227 15 H 3.731096 5.855199 6.941769 6.104227 7.906273 16 H 2.459485 4.988494 6.227585 4.932840 7.048859 11 12 13 14 15 11 H 0.000000 12 C 4.988494 0.000000 13 C 6.227585 1.333517 0.000000 14 H 4.932840 1.091867 2.093180 0.000000 15 H 7.048859 2.118956 1.086845 2.436624 0.000000 16 H 6.611027 2.118140 1.088507 3.076374 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559387 -0.178462 0.504406 2 6 0 0.559387 0.178462 -0.504406 3 1 0 -0.243572 0.161042 1.501595 4 1 0 -0.668172 -1.269446 0.563152 5 1 0 0.243572 -0.161042 -1.501595 6 1 0 0.668172 1.269446 -0.563152 7 6 0 -1.881123 0.445547 0.149146 8 6 0 -2.998074 -0.225211 -0.135055 9 1 0 -1.896507 1.536813 0.116384 10 1 0 -3.923411 0.283678 -0.391992 11 1 0 -3.031257 -1.313067 -0.117284 12 6 0 1.881123 -0.445547 -0.149146 13 6 0 2.998074 0.225211 0.135055 14 1 0 1.896507 -1.536813 -0.116384 15 1 0 3.923411 -0.283678 0.391992 16 1 0 3.031257 1.313067 0.117284 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706479 1.3349204 1.3145446 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054574 0.351923 0.363102 0.367797 -0.043998 -0.038447 2 C 0.351923 5.054574 -0.043998 -0.038447 0.363102 0.367797 3 H 0.363102 -0.043998 0.596268 -0.035492 0.006300 -0.004591 4 H 0.367797 -0.038447 -0.035492 0.597700 -0.004591 0.005352 5 H -0.043998 0.363102 0.006300 -0.004591 0.596268 -0.035492 6 H -0.038447 0.367797 -0.004591 0.005352 -0.035492 0.597700 7 C 0.388355 -0.041045 -0.032383 -0.037936 0.000499 -0.002063 8 C -0.032351 -0.001603 0.000825 -0.006777 0.001655 0.000082 9 H -0.056889 -0.002103 -0.001959 0.005400 -0.000168 0.004040 10 H 0.004904 -0.000103 -0.000207 0.000054 -0.000051 0.000005 11 H -0.012410 0.000191 0.000154 0.007090 0.000066 0.000020 12 C -0.041045 0.388355 0.000499 -0.002063 -0.032383 -0.037936 13 C -0.001603 -0.032351 0.001655 0.000082 0.000825 -0.006777 14 H -0.002103 -0.056889 -0.000168 0.004040 -0.001959 0.005400 15 H -0.000103 0.004904 -0.000051 0.000005 -0.000207 0.000054 16 H 0.000191 -0.012410 0.000066 0.000020 0.000154 0.007090 7 8 9 10 11 12 1 C 0.388355 -0.032351 -0.056889 0.004904 -0.012410 -0.041045 2 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388355 3 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499 4 H -0.037936 -0.006777 0.005400 0.000054 0.007090 -0.002063 5 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383 6 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037936 7 C 4.770363 0.684998 0.367102 -0.024702 -0.035273 0.003961 8 C 0.684998 5.007037 -0.047490 0.365378 0.368722 -0.000045 9 H 0.367102 -0.047490 0.610139 -0.008201 0.006120 0.000030 10 H -0.024702 0.365378 -0.008201 0.568443 -0.043775 0.000002 11 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.000008 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770363 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684998 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367102 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 13 14 15 16 1 C -0.001603 -0.002103 -0.000103 0.000191 2 C -0.032351 -0.056889 0.004904 -0.012410 3 H 0.001655 -0.000168 -0.000051 0.000066 4 H 0.000082 0.004040 0.000005 0.000020 5 H 0.000825 -0.001959 -0.000207 0.000154 6 H -0.006777 0.005400 0.000054 0.007090 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047490 0.365378 0.368722 14 H -0.047490 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.301897 2 C -0.301897 3 H 0.149982 4 H 0.137767 5 H 0.149982 6 H 0.137767 7 C -0.041853 8 C -0.340432 9 H 0.123974 10 H 0.138252 11 H 0.134207 12 C -0.041853 13 C -0.340432 14 H 0.123974 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 2 C -0.014148 7 C 0.082121 8 C -0.067973 12 C 0.082121 13 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1816 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= -38.3818 YY= -35.7636 ZZ= -40.5729 XY= -0.0856 XZ= 1.1518 YZ= 0.1030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1423 YY= 2.4758 ZZ= -2.3335 XY= -0.0856 XZ= 1.1518 YZ= 0.1030 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= -1038.2639 YYYY= -100.1720 ZZZZ= -84.2153 XXXY= -8.1863 XXXZ= 27.9371 YYYX= -0.5197 YYYZ= 0.9528 ZZZX= -0.2211 ZZZY= 2.0443 XXYY= -187.2628 XXZZ= -215.7667 YYZZ= -33.3409 XXYZ= -1.7384 YYXZ= 0.3435 ZZXY= -0.8870 N-N= 2.114886632926D+02 E-N=-9.649439919884D+02 KE= 2.322230993578D+02 Symmetry AG KE= 1.176805854443D+02 Symmetry AU KE= 1.145425139135D+02 1|1|UNPC-CHWS-145|FOpt|RB3LYP|6-31G(d)|C6H10|YC5410|05-Feb-2013|0||# o pt b3lyp/6-31g(d) geom=connectivity||anti2 optimisation||0,1|C,-0.5593 873957,-0.1784615302,0.5044057659|C,0.5593873957,0.1784615302,-0.50440 57659|H,-0.2435722105,0.1610418923,1.5015945129|H,-0.6681722013,-1.269 4457842,0.5631516036|H,0.2435722105,-0.1610418923,-1.5015945129|H,0.66 81722013,1.2694457842,-0.5631516036|C,-1.88112251,0.4455467357,0.14914 63529|C,-2.9980744032,-0.225210957,-0.1350547203|H,-1.8965066282,1.536 813215,0.1163842651|H,-3.9234114333,0.2836777415,-0.3919918374|H,-3.03 12567755,-1.3130672345,-0.1172839867|C,1.88112251,-0.4455467357,-0.149 1463529|C,2.9980744032,0.225210957,0.1350547203|H,1.8965066282,-1.5368 13215,-0.1163842651|H,3.9234114333,-0.2836777415,0.3919918374|H,3.0312 567755,1.3130672345,0.1172839867||Version=EM64W-G09RevC.01|State=1-AG| HF=-234.6117028|RMSD=7.748e-009|RMSF=1.345e-005|Dipole=0.,0.,0.|Quadru pole=-0.1058264,1.8407285,-1.7349021,-0.0636232,0.8563058,0.0765762|PG =CI [X(C6H10)]||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 12:10:05 2013.