Entering Link 1 = C:\G09W\l1.exe PID= 5784. 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 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\hexadiene_Ci_631G.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.95658 0.21883 -0.14605 C -1.87019 -0.45403 0.16896 H -3.87323 -0.2749 -0.40705 H -2.97555 1.2933 -0.15319 H -1.88997 -1.53078 0.16509 C -0.54387 0.17009 0.52695 H -0.64937 1.24715 0.6014 H -0.21014 -0.19661 1.49267 C 0.54407 -0.17013 -0.52758 H 0.64963 -1.24718 -0.60196 H 0.21038 0.19654 -1.4933 C 1.87032 0.45404 -0.16949 H 1.89045 1.53078 -0.16689 C 2.95626 -0.2188 0.14713 H 3.87286 0.27494 0.40829 H 2.97489 -1.29327 0.15545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0747 estimate D2E/DX2 ! ! R4 R(2,5) 1.0769 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8671 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8238 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3089 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.678 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8111 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.503 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.9671 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9721 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.3513 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7127 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4072 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3436 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4073 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3465 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3467 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7148 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9657 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9732 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5055 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8088 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6777 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8674 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3096 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.1801 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.1085 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.989 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -1.0826 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 6.7081 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 125.1621 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -114.7323 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -174.3235 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -55.8694 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 64.2361 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -58.2387 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 58.9367 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9953 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8293 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.234 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8241 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9996 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.9372 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.3155 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6468 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.248 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.7897 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.7915 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.2462 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.0967 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0955 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1747 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9824 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956582 0.218834 -0.146053 2 6 0 -1.870185 -0.454033 0.168962 3 1 0 -3.873233 -0.274898 -0.407047 4 1 0 -2.975549 1.293295 -0.153191 5 1 0 -1.889971 -1.530782 0.165090 6 6 0 -0.543871 0.170095 0.526951 7 1 0 -0.649375 1.247147 0.601397 8 1 0 -0.210135 -0.196607 1.492665 9 6 0 0.544069 -0.170127 -0.527577 10 1 0 0.649632 -1.247177 -0.601964 11 1 0 0.210380 0.196544 -1.493305 12 6 0 1.870315 0.454040 -0.169494 13 1 0 1.890452 1.530777 -0.166887 14 6 0 2.956263 -0.218804 0.147126 15 1 0 3.872858 0.274937 0.408295 16 1 0 2.974887 -1.293266 0.155450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316146 0.000000 3 H 1.073377 2.091907 0.000000 4 H 1.074653 2.092551 1.824694 0.000000 5 H 2.072589 1.076938 2.416178 3.042235 0.000000 6 C 2.505291 1.508907 3.486405 2.763554 2.199070 7 H 2.634257 2.138081 3.704975 2.445939 3.073489 8 H 3.225051 2.138744 4.127144 3.546289 2.522762 9 C 3.542796 2.528713 4.420188 3.830076 2.873276 10 H 3.919415 2.751887 4.630294 4.449419 2.668030 11 H 3.441690 2.741374 4.251836 3.626143 3.185185 12 C 4.832681 3.863999 5.794491 4.918030 4.265116 13 H 5.021490 4.265520 6.044684 4.871812 4.875956 14 C 5.936262 4.832226 6.852172 6.128868 5.020716 15 H 6.852130 5.794067 7.808266 6.946437 6.044002 16 H 6.128595 4.917237 6.946238 6.495633 4.870662 6 7 8 9 10 6 C 0.000000 7 H 1.084765 0.000000 8 H 1.085566 1.752631 0.000000 9 C 1.552866 2.169690 2.156595 0.000000 10 H 2.169691 3.058945 2.496070 1.084764 0.000000 11 H 2.156624 2.496140 3.040956 1.085554 1.752644 12 C 2.528627 2.751750 2.741238 1.508886 2.138045 13 H 2.873812 2.668600 3.185975 2.199073 3.073428 14 C 3.542096 3.918672 3.440500 2.505249 2.634242 15 H 4.419566 4.629586 4.250770 3.486369 3.704948 16 H 3.828981 4.448353 3.624248 2.763484 2.445938 11 12 13 14 15 11 H 0.000000 12 C 2.138730 0.000000 13 H 2.522341 1.076929 0.000000 14 C 3.225430 1.316149 2.072581 0.000000 15 H 4.127465 2.091911 2.416175 1.073376 0.000000 16 H 3.546890 2.092546 3.042223 1.074656 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956582 0.218834 0.146053 2 6 0 1.870185 -0.454033 -0.168962 3 1 0 3.873233 -0.274898 0.407047 4 1 0 2.975549 1.293295 0.153191 5 1 0 1.889971 -1.530782 -0.165090 6 6 0 0.543871 0.170095 -0.526951 7 1 0 0.649375 1.247147 -0.601397 8 1 0 0.210135 -0.196607 -1.492665 9 6 0 -0.544069 -0.170127 0.527577 10 1 0 -0.649632 -1.247177 0.601964 11 1 0 -0.210380 0.196544 1.493305 12 6 0 -1.870315 0.454040 0.169494 13 1 0 -1.890452 1.530777 0.166887 14 6 0 -2.956263 -0.218804 -0.147126 15 1 0 -3.872858 0.274937 -0.408295 16 1 0 -2.974887 -1.293266 -0.155450 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9071273 1.3637869 1.3465542 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 213.0929546419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609549511 A.U. after 13 cycles Convg = 0.2467D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47881 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40159 -0.38037 -0.35148 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11079 0.11818 0.13257 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19684 0.20900 0.24098 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37758 0.38180 0.48662 0.50991 0.53036 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58119 0.60416 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69643 0.70104 Alpha virt. eigenvalues -- 0.75213 0.76893 0.79560 0.84320 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90953 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94558 0.96767 0.97901 1.00197 1.11371 Alpha virt. eigenvalues -- 1.18439 1.19743 1.31236 1.32489 1.34801 Alpha virt. eigenvalues -- 1.37442 1.47136 1.49153 1.60037 1.61921 Alpha virt. eigenvalues -- 1.68262 1.71868 1.75975 1.84560 1.91065 Alpha virt. eigenvalues -- 1.92665 1.95280 2.00599 2.00712 2.02947 Alpha virt. eigenvalues -- 2.10830 2.14553 2.21389 2.25218 2.26407 Alpha virt. eigenvalues -- 2.37022 2.38052 2.43405 2.47891 2.51601 Alpha virt. eigenvalues -- 2.61157 2.64058 2.79180 2.80634 2.87304 Alpha virt. eigenvalues -- 2.94871 4.11922 4.14379 4.19009 4.33363 Alpha virt. eigenvalues -- 4.40022 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993777 0.696098 0.366698 0.370514 -0.049095 -0.032569 2 C 0.696098 4.758285 -0.024939 -0.035483 0.368935 0.389219 3 H 0.366698 -0.024939 0.570550 -0.045749 -0.008986 0.005339 4 H 0.370514 -0.035483 -0.045749 0.575947 0.006652 -0.013613 5 H -0.049095 0.368935 -0.008986 0.006652 0.610603 -0.057397 6 C -0.032569 0.389219 0.005339 -0.013613 -0.057397 5.051642 7 H -0.007218 -0.037338 0.000047 0.007241 0.005550 0.369315 8 H 0.001479 -0.031331 -0.000224 0.000174 -0.002371 0.364678 9 C -0.002421 -0.043157 -0.000113 0.000233 -0.001893 0.355108 10 H 0.000078 -0.002165 0.000005 0.000025 0.003956 -0.038298 11 H 0.002023 0.000367 -0.000066 0.000100 -0.000183 -0.043125 12 C -0.000025 0.004242 0.000002 -0.000013 0.000008 -0.043178 13 H 0.000001 0.000007 0.000000 0.000000 0.000006 -0.001888 14 C -0.000002 -0.000024 0.000000 0.000000 0.000001 -0.002436 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000113 16 H 0.000000 -0.000013 0.000000 0.000000 0.000000 0.000233 7 8 9 10 11 12 1 C -0.007218 0.001479 -0.002421 0.000078 0.002023 -0.000025 2 C -0.037338 -0.031331 -0.043157 -0.002165 0.000367 0.004242 3 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 4 H 0.007241 0.000174 0.000233 0.000025 0.000100 -0.000013 5 H 0.005550 -0.002371 -0.001893 0.003956 -0.000183 0.000008 6 C 0.369315 0.364678 0.355108 -0.038298 -0.043125 -0.043178 7 H 0.594864 -0.035778 -0.038303 0.005536 -0.004712 -0.002158 8 H -0.035778 0.592115 -0.043130 -0.004713 0.006382 0.000363 9 C -0.038303 -0.043130 5.051635 0.369321 0.364677 0.389231 10 H 0.005536 -0.004713 0.369321 0.594861 -0.035782 -0.037338 11 H -0.004712 0.006382 0.364677 -0.035782 0.592126 -0.031322 12 C -0.002158 0.000363 0.389231 -0.037338 -0.031322 4.758314 13 H 0.003951 -0.000183 -0.057384 0.005550 -0.002381 0.368940 14 C 0.000078 0.002031 -0.032581 -0.007222 0.001491 0.696103 15 H 0.000005 -0.000066 0.005339 0.000047 -0.000224 -0.024942 16 H 0.000025 0.000101 -0.013612 0.007240 0.000174 -0.035491 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 C 0.000007 -0.000024 0.000002 -0.000013 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001888 -0.002436 -0.000113 0.000233 7 H 0.003951 0.000078 0.000005 0.000025 8 H -0.000183 0.002031 -0.000066 0.000101 9 C -0.057384 -0.032581 0.005339 -0.013612 10 H 0.005550 -0.007222 0.000047 0.007240 11 H -0.002381 0.001491 -0.000224 0.000174 12 C 0.368940 0.696103 -0.024942 -0.035491 13 H 0.610584 -0.049094 -0.008986 0.006652 14 C -0.049094 4.993752 0.366702 0.370517 15 H -0.008986 0.366702 0.570546 -0.045748 16 H 0.006652 0.370517 -0.045748 0.575952 Mulliken atomic charges: 1 1 C -0.339341 2 C -0.042707 3 H 0.137434 4 H 0.133972 5 H 0.124216 6 C -0.302919 7 H 0.138893 8 H 0.150474 9 C -0.302950 10 H 0.138897 11 H 0.150456 12 C -0.042739 13 H 0.124226 14 C -0.339317 15 H 0.137436 16 H 0.133968 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067934 2 C 0.081508 6 C -0.013551 9 C -0.013597 12 C 0.081488 14 C -0.067913 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.2298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4336 YY= -35.6274 ZZ= -40.3325 XY= -0.1198 XZ= 1.2062 YZ= 0.2628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5037 ZZ= -2.2013 XY= -0.1198 XZ= 1.2062 YZ= 0.2628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0073 YYY= 0.0003 ZZZ= 0.0022 XYY= -0.0003 XXY= 0.0043 XXZ= -0.0074 XZZ= -0.0035 YZZ= 0.0003 YYZ= 0.0006 XYZ= -0.0070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.0102 YYYY= -98.7777 ZZZZ= -86.3192 XXXY= -6.3064 XXXZ= 27.8108 YYYX= 0.9414 YYYZ= 0.2365 ZZZX= -0.1014 ZZZY= 1.1435 XXYY= -182.6447 XXZZ= -209.6747 YYZZ= -33.1646 XXYZ= -1.1540 YYXZ= 0.2592 ZZXY= -0.1617 N-N= 2.130929546419D+02 E-N=-9.683863298237D+02 KE= 2.325011391256D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.010355450 0.004741612 -0.002938680 2 6 0.019024205 0.001577649 0.007171296 3 1 -0.008665717 -0.004424727 -0.002534084 4 1 -0.000129195 0.010012228 0.000024359 5 1 -0.000417973 -0.010239973 -0.000316372 6 6 -0.003603670 -0.008513179 -0.012516411 7 1 -0.000987335 0.008111355 0.001372852 8 1 0.002845662 -0.002112408 0.007750231 9 6 0.003595825 0.008510819 0.012515521 10 1 0.000982836 -0.008112279 -0.001370129 11 1 -0.002848010 0.002110895 -0.007756567 12 6 -0.019003888 -0.001580177 -0.007183717 13 1 0.000418108 0.010245493 0.000311661 14 6 0.010350883 -0.004741484 0.002946219 15 1 0.008666784 0.004424529 0.002533971 16 1 0.000126936 -0.010010354 -0.000010149 ------------------------------------------------------------------- Cartesian Forces: Max 0.019024205 RMS 0.007198951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022393602 RMS 0.005332820 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09093 Eigenvalues --- 0.12675 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27409 0.31461 0.31463 Eigenvalues --- 0.35330 0.35332 0.35425 0.35425 0.36367 Eigenvalues --- 0.36368 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62901 0.62901 RFO step: Lambda=-4.26549718D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02351485 RMS(Int)= 0.00008625 Iteration 2 RMS(Cart)= 0.00008872 RMS(Int)= 0.00001706 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R2 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.03080 0.01001 0.00000 0.02701 0.02701 2.05780 R4 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R5 2.85142 -0.00054 0.00000 -0.00169 -0.00169 2.84973 R6 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R7 2.05142 0.00848 0.00000 0.02372 0.02372 2.07515 R8 2.93449 0.00006 0.00000 0.00020 0.00020 2.93469 R9 2.04991 0.00824 0.00000 0.02299 0.02299 2.07290 R10 2.05140 0.00849 0.00000 0.02374 0.02374 2.07514 R11 2.85138 -0.00052 0.00000 -0.00164 -0.00164 2.84974 R12 2.03510 0.01025 0.00000 0.02787 0.02787 2.06297 R13 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03081 0.01001 0.00000 0.02700 0.02700 2.05781 A1 2.12698 0.00035 0.00000 0.00214 0.00214 2.12912 A2 2.12623 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A3 2.02997 -0.00010 0.00000 -0.00063 -0.00063 2.02934 A4 2.08878 -0.00108 0.00000 -0.00534 -0.00534 2.08343 A5 2.17836 0.00157 0.00000 0.00697 0.00697 2.18533 A6 2.01591 -0.00048 0.00000 -0.00167 -0.00168 2.01423 A7 1.91929 -0.00120 0.00000 -0.00429 -0.00435 1.91494 A8 1.91937 -0.00055 0.00000 -0.00056 -0.00057 1.91880 A9 1.94345 0.00304 0.00000 0.01629 0.01625 1.95970 A10 1.87994 -0.00007 0.00000 -0.00957 -0.00958 1.87036 A11 1.90952 -0.00025 0.00000 0.00227 0.00225 1.91177 A12 1.89095 -0.00107 0.00000 -0.00499 -0.00501 1.88595 A13 1.90952 -0.00025 0.00000 0.00225 0.00223 1.91175 A14 1.89100 -0.00108 0.00000 -0.00502 -0.00504 1.88596 A15 1.94337 0.00305 0.00000 0.01633 0.01629 1.95966 A16 1.87998 -0.00007 0.00000 -0.00959 -0.00960 1.87038 A17 1.91926 -0.00119 0.00000 -0.00425 -0.00432 1.91495 A18 1.91939 -0.00055 0.00000 -0.00056 -0.00057 1.91882 A19 2.01595 -0.00049 0.00000 -0.00169 -0.00169 2.01426 A20 2.17833 0.00157 0.00000 0.00699 0.00699 2.18531 A21 2.08877 -0.00108 0.00000 -0.00535 -0.00535 2.08342 A22 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A23 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12471 A24 2.02999 -0.00011 0.00000 -0.00065 -0.00065 2.02934 D1 0.00314 -0.00003 0.00000 -0.00003 -0.00003 0.00311 D2 3.12603 -0.00009 0.00000 -0.00325 -0.00325 3.12278 D3 3.14140 -0.00003 0.00000 -0.00012 -0.00012 3.14128 D4 -0.01889 -0.00009 0.00000 -0.00333 -0.00333 -0.02223 D5 0.11708 0.00060 0.00000 -0.00039 -0.00040 0.11668 D6 2.18449 -0.00055 0.00000 -0.01508 -0.01508 2.16941 D7 -2.00246 -0.00029 0.00000 -0.01117 -0.01116 -2.01361 D8 -3.04252 0.00053 0.00000 -0.00352 -0.00354 -3.04606 D9 -0.97511 -0.00061 0.00000 -0.01822 -0.01822 -0.99333 D10 1.12113 -0.00036 0.00000 -0.01431 -0.01430 1.10683 D11 -1.01646 0.00032 0.00000 0.00686 0.00690 -1.00956 D12 1.02864 -0.00050 0.00000 -0.00620 -0.00618 1.02246 D13 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 D14 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D15 -1.09658 -0.00083 0.00000 -0.01305 -0.01306 -1.10964 D16 1.01638 -0.00032 0.00000 -0.00688 -0.00691 1.00946 D17 1.09649 0.00083 0.00000 0.01303 0.01304 1.10953 D18 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14155 D19 -1.02865 0.00050 0.00000 0.00613 0.00611 -1.02254 D20 -1.12252 0.00036 0.00000 0.01461 0.01460 -1.10792 D21 2.00096 0.00029 0.00000 0.01147 0.01146 2.01242 D22 3.04120 -0.00053 0.00000 0.00381 0.00382 3.04502 D23 -0.11850 -0.00060 0.00000 0.00067 0.00068 -0.11783 D24 0.97375 0.00062 0.00000 0.01850 0.01851 0.99225 D25 -2.18596 0.00055 0.00000 0.01536 0.01537 -2.17059 D26 -3.12583 0.00009 0.00000 0.00319 0.00319 -3.12264 D27 0.01912 0.00009 0.00000 0.00327 0.00326 0.02238 D28 -0.00305 0.00003 0.00000 -0.00003 -0.00002 -0.00307 D29 -3.14129 0.00003 0.00000 0.00005 0.00005 -3.14124 Item Value Threshold Converged? Maximum Force 0.022394 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078258 0.001800 NO RMS Displacement 0.023480 0.001200 NO Predicted change in Energy=-2.159612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986862 0.223912 -0.145138 2 6 0 -1.879345 -0.452340 0.167813 3 1 0 -3.914537 -0.279530 -0.407777 4 1 0 -3.011621 1.312569 -0.148337 5 1 0 -1.897952 -1.543822 0.158960 6 6 0 -0.551240 0.169287 0.519692 7 1 0 -0.660975 1.258002 0.596608 8 1 0 -0.216512 -0.192796 1.500875 9 6 0 0.551380 -0.169349 -0.520154 10 1 0 0.661144 -1.258065 -0.597006 11 1 0 0.216650 0.192686 -1.501349 12 6 0 1.879453 0.452343 -0.168248 13 1 0 1.898311 1.543827 -0.160437 14 6 0 2.986639 -0.223857 0.145993 15 1 0 3.914270 0.279625 0.408711 16 1 0 3.011154 -1.312516 0.150215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334859 0.000000 3 H 1.087665 2.122069 0.000000 4 H 1.088943 2.120590 1.848606 0.000000 5 H 2.098352 1.091676 2.446680 3.081178 0.000000 6 C 2.525318 1.508012 3.517585 2.794071 2.208733 7 H 2.651278 2.143259 3.736102 2.466466 3.093843 8 H 3.249283 2.146958 4.162435 3.577521 2.540324 9 C 3.579727 2.542008 4.468690 3.876765 2.889567 10 H 3.963381 2.772765 4.682969 4.505404 2.683676 11 H 3.478904 2.755967 4.299488 3.675121 3.200567 12 C 4.871728 3.880715 5.844941 4.966184 4.284919 13 H 5.060368 4.285221 6.097132 4.915390 4.903795 14 C 5.997329 4.871394 6.923582 6.198899 5.059813 15 H 6.923545 5.844636 7.891105 7.024617 6.096660 16 H 6.198713 4.965601 7.024502 6.576780 4.914561 6 7 8 9 10 6 C 0.000000 7 H 1.096931 0.000000 8 H 1.098120 1.766370 0.000000 9 C 1.552973 2.180434 2.162121 0.000000 10 H 2.180418 3.082744 2.511212 1.096931 0.000000 11 H 2.162131 2.511284 3.057708 1.098116 1.766378 12 C 2.541978 2.772700 2.755947 1.508017 2.143270 13 H 2.890024 2.684168 3.201296 2.208753 3.093829 14 C 3.579218 3.962833 3.478052 2.525313 2.651332 15 H 4.468252 4.682456 4.298763 3.517584 3.736146 16 H 3.875940 4.504594 3.673675 2.794050 2.466547 11 12 13 14 15 11 H 0.000000 12 C 2.146973 0.000000 13 H 2.540003 1.091675 0.000000 14 C 3.249628 1.334861 2.098348 0.000000 15 H 4.162726 2.122073 2.446677 1.087664 0.000000 16 H 3.578066 2.120589 3.081172 1.088944 1.848608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987319 0.217606 0.145355 2 6 0 1.878434 -0.455384 -0.169774 3 1 0 3.914066 -0.288560 0.406029 4 1 0 3.014191 1.306195 0.152405 5 1 0 1.894926 -1.546925 -0.164791 6 6 0 0.551472 0.170058 -0.519191 7 1 0 0.663304 1.258824 -0.592272 8 1 0 0.215859 -0.187897 -1.501586 9 6 0 -0.551608 -0.170120 0.519662 10 1 0 -0.663469 -1.258887 0.592679 11 1 0 -0.215993 0.187787 1.502069 12 6 0 -1.878539 0.455388 0.170218 13 1 0 -1.895282 1.546928 0.166277 14 6 0 -2.987093 -0.217546 -0.146201 15 1 0 -3.913795 0.288660 -0.406954 16 1 0 -3.013721 -1.306135 -0.154273 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8652106 1.3408078 1.3226880 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.4187268580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611613098 A.U. after 11 cycles Convg = 0.1803D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000548580 -0.000957770 0.000240776 2 6 0.000949817 0.001781216 0.000352133 3 1 0.000530825 -0.000032031 0.000319042 4 1 0.000348019 -0.000287493 0.000045531 5 1 -0.000669667 0.000004261 -0.000369905 6 6 -0.001038221 -0.001718035 -0.002962943 7 1 0.000185556 0.000442374 0.000376470 8 1 -0.000042308 0.000277264 0.000765161 9 6 0.001037509 0.001721786 0.002963073 10 1 -0.000185625 -0.000442532 -0.000374292 11 1 0.000044028 -0.000278748 -0.000766701 12 6 -0.000948078 -0.001783535 -0.000350438 13 1 0.000666830 -0.000004092 0.000374028 14 6 -0.000549460 0.000957708 -0.000246591 15 1 -0.000530177 0.000031945 -0.000320303 16 1 -0.000347628 0.000287683 -0.000045042 ------------------------------------------------------------------- Cartesian Forces: Max 0.002963073 RMS 0.000924341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001973348 RMS 0.000580947 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= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3593D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27314 0.30859 0.31462 Eigenvalues --- 0.34861 0.35331 0.35392 0.35425 0.36367 Eigenvalues --- 0.36372 0.36648 0.36699 0.36807 0.37729 Eigenvalues --- 0.62901 0.67100 RFO step: Lambda=-9.77812755D-05 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.01831. Iteration 1 RMS(Cart)= 0.00871454 RMS(Int)= 0.00003319 Iteration 2 RMS(Cart)= 0.00004531 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R2 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R3 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05755 R4 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84973 -0.00185 0.00003 -0.00582 -0.00579 2.84394 R6 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R7 2.07515 0.00058 -0.00043 0.00252 0.00208 2.07723 R8 2.93469 -0.00152 0.00000 -0.00544 -0.00545 2.92924 R9 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R10 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07722 R11 2.84974 -0.00185 0.00003 -0.00582 -0.00579 2.84395 R12 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R15 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05755 A1 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311 A3 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A4 2.08343 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A5 2.18533 -0.00001 -0.00013 0.00024 0.00011 2.18544 A6 2.01423 0.00077 0.00003 0.00468 0.00471 2.01894 A7 1.91494 0.00003 0.00008 0.00119 0.00126 1.91620 A8 1.91880 -0.00021 0.00001 -0.00110 -0.00110 1.91771 A9 1.95970 0.00036 -0.00030 0.00337 0.00307 1.96277 A10 1.87036 -0.00024 0.00018 -0.00541 -0.00523 1.86513 A11 1.91177 -0.00009 -0.00004 0.00035 0.00031 1.91207 A12 1.88595 0.00012 0.00009 0.00118 0.00127 1.88722 A13 1.91175 -0.00009 -0.00004 0.00035 0.00031 1.91205 A14 1.88596 0.00012 0.00009 0.00118 0.00127 1.88723 A15 1.95966 0.00036 -0.00030 0.00339 0.00308 1.96274 A16 1.87038 -0.00024 0.00018 -0.00541 -0.00523 1.86514 A17 1.91495 0.00003 0.00008 0.00118 0.00126 1.91620 A18 1.91882 -0.00021 0.00001 -0.00112 -0.00111 1.91771 A19 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A20 2.18531 -0.00001 -0.00013 0.00025 0.00012 2.18543 A21 2.08342 -0.00076 0.00010 -0.00486 -0.00476 2.07866 A22 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12471 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 0.00311 0.00010 0.00000 0.00247 0.00247 0.00558 D2 3.12278 0.00017 0.00006 0.00581 0.00586 3.12865 D3 3.14128 0.00001 0.00000 -0.00036 -0.00035 3.14093 D4 -0.02223 0.00008 0.00006 0.00298 0.00304 -0.01919 D5 0.11668 0.00006 0.00001 -0.01354 -0.01354 0.10314 D6 2.16941 -0.00035 0.00028 -0.02008 -0.01980 2.14960 D7 -2.01361 -0.00009 0.00020 -0.01712 -0.01692 -2.03053 D8 -3.04606 0.00011 0.00006 -0.01042 -0.01036 -3.05641 D9 -0.99333 -0.00030 0.00033 -0.01696 -0.01662 -1.00995 D10 1.10683 -0.00004 0.00026 -0.01400 -0.01374 1.09310 D11 -1.00956 0.00022 -0.00013 0.00405 0.00392 -1.00564 D12 1.02246 -0.00005 0.00011 -0.00154 -0.00143 1.02103 D13 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D14 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D15 -1.10964 -0.00027 0.00024 -0.00558 -0.00535 -1.11498 D16 1.00946 -0.00022 0.00013 -0.00404 -0.00391 1.00555 D17 1.10953 0.00027 -0.00024 0.00560 0.00536 1.11489 D18 3.14155 0.00000 0.00000 0.00000 0.00001 3.14155 D19 -1.02254 0.00005 -0.00011 0.00155 0.00144 -1.02110 D20 -1.10792 0.00005 -0.00027 0.01436 0.01410 -1.09382 D21 2.01242 0.00010 -0.00021 0.01751 0.01730 2.02972 D22 3.04502 -0.00011 -0.00007 0.01078 0.01070 3.05572 D23 -0.11783 -0.00006 -0.00001 0.01392 0.01391 -0.10392 D24 0.99225 0.00030 -0.00034 0.01732 0.01698 1.00923 D25 -2.17059 0.00035 -0.00028 0.02047 0.02019 -2.15040 D26 -3.12264 -0.00017 -0.00006 -0.00585 -0.00590 -3.12854 D27 0.02238 -0.00008 -0.00006 -0.00302 -0.00307 0.01931 D28 -0.00307 -0.00010 0.00000 -0.00248 -0.00249 -0.00556 D29 -3.14124 -0.00001 0.00000 0.00035 0.00034 -3.14089 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025510 0.001800 NO RMS Displacement 0.008716 0.001200 NO Predicted change in Energy=-5.045917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987854 0.223792 -0.142638 2 6 0 -1.878173 -0.450403 0.161641 3 1 0 -3.915052 -0.281681 -0.401216 4 1 0 -3.013938 1.312286 -0.139432 5 1 0 -1.898915 -1.542081 0.145946 6 6 0 -0.553884 0.171644 0.514041 7 1 0 -0.662795 1.261642 0.586640 8 1 0 -0.225592 -0.182499 1.501512 9 6 0 0.553975 -0.171692 -0.514330 10 1 0 0.662911 -1.261691 -0.586873 11 1 0 0.225681 0.182410 -1.501811 12 6 0 1.878241 0.450409 -0.161924 13 1 0 1.899140 1.542092 -0.146938 14 6 0 2.987704 -0.223752 0.143230 15 1 0 3.914871 0.281750 0.401858 16 1 0 3.013634 -1.312252 0.140715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333610 0.000000 3 H 1.087227 2.119941 0.000000 4 H 1.088811 2.118414 1.849667 0.000000 5 H 2.094607 1.091988 2.439837 3.077682 0.000000 6 C 2.521539 1.504948 3.512926 2.789257 2.209402 7 H 2.648561 2.142163 3.732945 2.461222 3.095653 8 H 3.240122 2.144306 4.152387 3.563979 2.546768 9 C 3.583171 2.539677 4.471811 3.882363 2.886278 10 H 3.966370 2.770482 4.685364 4.510519 2.679290 11 H 3.489394 2.755672 4.309566 3.691589 3.194195 12 C 4.871407 3.876441 5.844267 4.967570 4.281554 13 H 5.061684 4.281746 6.098822 4.918455 4.901339 14 C 5.999109 4.871187 6.924436 6.201533 5.061328 15 H 6.924410 5.844067 7.891139 7.025909 6.098521 16 H 6.201417 4.967191 7.025841 6.580144 4.917924 6 7 8 9 10 6 C 0.000000 7 H 1.097829 0.000000 8 H 1.099223 1.764563 0.000000 9 C 1.550089 2.178787 2.161356 0.000000 10 H 2.178773 3.082506 2.513055 1.097828 0.000000 11 H 2.161364 2.513117 3.058881 1.099220 1.764570 12 C 2.539659 2.770436 2.755668 1.504951 2.142170 13 H 2.886580 2.679608 3.194697 2.209412 3.095643 14 C 3.582832 3.966000 3.488825 2.521533 2.648590 15 H 4.471519 4.685015 4.309084 3.512924 3.732967 16 H 3.881817 4.509979 3.690622 2.789243 2.461267 11 12 13 14 15 11 H 0.000000 12 C 2.144312 0.000000 13 H 2.546543 1.091986 0.000000 14 C 3.240354 1.333612 2.094606 0.000000 15 H 4.152583 2.119943 2.439838 1.087226 0.000000 16 H 3.564349 2.118414 3.077680 1.088811 1.849667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988388 0.213310 0.147442 2 6 0 1.877100 -0.450571 -0.173209 3 1 0 3.914465 -0.300557 0.393173 4 1 0 3.016981 1.301485 0.171247 5 1 0 1.895328 -1.542347 -0.184619 6 6 0 0.554184 0.183076 -0.509744 7 1 0 0.665595 1.274286 -0.555294 8 1 0 0.224896 -0.145694 -1.505621 9 6 0 -0.554276 -0.183129 0.510054 10 1 0 -0.665711 -1.274340 0.555549 11 1 0 -0.224986 0.145599 1.505941 12 6 0 -1.877168 0.450571 0.173515 13 1 0 -1.895553 1.542335 0.185633 14 6 0 -2.988238 -0.213255 -0.148011 15 1 0 -3.914285 0.300642 -0.393790 16 1 0 -3.016677 -1.301419 -0.172506 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0043919 1.3410909 1.3222233 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.5712006938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681607 A.U. after 10 cycles Convg = 0.5061D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000276536 -0.000056393 0.000117863 2 6 0.000285658 0.000290902 0.000191175 3 1 0.000231219 0.000049415 0.000101911 4 1 0.000071063 -0.000189262 -0.000046104 5 1 -0.000116877 0.000135232 -0.000177249 6 6 -0.000112479 -0.000547061 -0.000958208 7 1 0.000016730 -0.000016937 0.000095298 8 1 -0.000044258 0.000187001 0.000188705 9 6 0.000112551 0.000549618 0.000957799 10 1 -0.000016809 0.000016838 -0.000094288 11 1 0.000044769 -0.000188114 -0.000190087 12 6 -0.000285399 -0.000293082 -0.000189811 13 1 0.000115530 -0.000134830 0.000180032 14 6 0.000276908 0.000056595 -0.000121208 15 1 -0.000230845 -0.000049377 -0.000102711 16 1 -0.000071224 0.000189454 0.000046885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958208 RMS 0.000272629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000407918 RMS 0.000140856 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= -6.85D-05 DEPred=-5.05D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.87D-02 DXNew= 5.6497D-01 1.7614D-01 Trust test= 1.36D+00 RLast= 5.87D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00648 0.01704 0.01707 Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04983 0.05405 0.09171 0.09291 Eigenvalues --- 0.12813 0.12885 0.15538 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21288 0.21948 Eigenvalues --- 0.22000 0.22037 0.27149 0.31462 0.31905 Eigenvalues --- 0.35068 0.35331 0.35425 0.35485 0.36367 Eigenvalues --- 0.36431 0.36648 0.36712 0.36807 0.37329 Eigenvalues --- 0.62901 0.68186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.68237548D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50382 -0.50382 Iteration 1 RMS(Cart)= 0.01143337 RMS(Int)= 0.00004647 Iteration 2 RMS(Cart)= 0.00006552 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R4 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R5 2.84394 -0.00030 -0.00292 0.00054 -0.00238 2.84156 R6 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R7 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R8 2.92924 -0.00041 -0.00275 -0.00035 -0.00309 2.92615 R9 2.07460 -0.00001 0.00085 -0.00039 0.00047 2.07506 R10 2.07722 0.00010 0.00105 -0.00004 0.00101 2.07823 R11 2.84395 -0.00031 -0.00292 0.00054 -0.00238 2.84156 R12 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R13 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05755 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 A1 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A2 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A3 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324 A4 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A5 2.18544 0.00015 0.00006 0.00105 0.00111 2.18655 A6 2.01894 0.00010 0.00237 -0.00057 0.00180 2.02075 A7 1.91620 -0.00012 0.00064 -0.00111 -0.00048 1.91572 A8 1.91771 -0.00010 -0.00055 -0.00008 -0.00064 1.91707 A9 1.96277 0.00033 0.00154 0.00217 0.00371 1.96648 A10 1.86513 -0.00006 -0.00263 -0.00138 -0.00401 1.86111 A11 1.91207 -0.00003 0.00015 0.00041 0.00056 1.91264 A12 1.88722 -0.00004 0.00064 -0.00019 0.00045 1.88767 A13 1.91205 -0.00003 0.00016 0.00042 0.00057 1.91262 A14 1.88723 -0.00004 0.00064 -0.00019 0.00045 1.88768 A15 1.96274 0.00033 0.00155 0.00218 0.00373 1.96647 A16 1.86514 -0.00006 -0.00264 -0.00138 -0.00402 1.86112 A17 1.91620 -0.00012 0.00063 -0.00111 -0.00048 1.91572 A18 1.91771 -0.00010 -0.00056 -0.00008 -0.00064 1.91707 A19 2.01896 0.00009 0.00237 -0.00057 0.00179 2.02075 A20 2.18543 0.00015 0.00006 0.00106 0.00111 2.18654 A21 2.07866 -0.00024 -0.00240 -0.00048 -0.00288 2.07578 A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A23 2.12310 -0.00002 -0.00081 0.00035 -0.00046 2.12264 A24 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324 D1 0.00558 0.00002 0.00125 -0.00033 0.00092 0.00650 D2 3.12865 0.00004 0.00295 -0.00011 0.00284 3.13148 D3 3.14093 0.00005 -0.00018 0.00198 0.00181 -3.14045 D4 -0.01919 0.00006 0.00153 0.00220 0.00373 -0.01546 D5 0.10314 0.00002 -0.00682 -0.01146 -0.01828 0.08486 D6 2.14960 -0.00019 -0.00998 -0.01384 -0.02382 2.12578 D7 -2.03053 -0.00009 -0.00852 -0.01269 -0.02122 -2.05175 D8 -3.05641 0.00004 -0.00522 -0.01125 -0.01646 -3.07287 D9 -1.00995 -0.00017 -0.00837 -0.01363 -0.02200 -1.03195 D10 1.09310 -0.00007 -0.00692 -0.01248 -0.01940 1.07370 D11 -1.00564 0.00006 0.00198 0.00040 0.00237 -1.00326 D12 1.02103 -0.00006 -0.00072 -0.00113 -0.00186 1.01917 D13 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D14 3.14154 0.00000 0.00000 0.00003 0.00004 3.14157 D15 -1.11498 -0.00011 -0.00269 -0.00150 -0.00419 -1.11918 D16 1.00555 -0.00005 -0.00197 -0.00034 -0.00231 1.00324 D17 1.11489 0.00011 0.00270 0.00155 0.00426 1.11915 D18 3.14155 0.00000 0.00000 0.00002 0.00003 3.14158 D19 -1.02110 0.00006 0.00073 0.00119 0.00191 -1.01919 D20 -1.09382 0.00007 0.00710 0.01272 0.01982 -1.07401 D21 2.02972 0.00009 0.00872 0.01296 0.02169 2.05141 D22 3.05572 -0.00003 0.00539 0.01148 0.01687 3.07258 D23 -0.10392 -0.00002 0.00701 0.01173 0.01874 -0.08518 D24 1.00923 0.00018 0.00855 0.01386 0.02242 1.03165 D25 -2.15040 0.00019 0.01017 0.01411 0.02428 -2.12612 D26 -3.12854 -0.00004 -0.00297 0.00007 -0.00290 -3.13144 D27 0.01931 -0.00006 -0.00155 -0.00225 -0.00380 0.01552 D28 -0.00556 -0.00002 -0.00125 0.00033 -0.00093 -0.00649 D29 -3.14089 -0.00005 0.00017 -0.00200 -0.00183 3.14047 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031871 0.001800 NO RMS Displacement 0.011426 0.001200 NO Predicted change in Energy=-1.653760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993617 0.224350 -0.138410 2 6 0 -1.879793 -0.447517 0.154901 3 1 0 -3.919468 -0.283437 -0.395453 4 1 0 -3.023268 1.312429 -0.127798 5 1 0 -1.899111 -1.538975 0.129692 6 6 0 -0.557405 0.175188 0.507903 7 1 0 -0.666279 1.265895 0.573297 8 1 0 -0.236062 -0.169255 1.501664 9 6 0 0.557440 -0.175200 -0.507997 10 1 0 0.666318 -1.265907 -0.573367 11 1 0 0.236100 0.169231 -1.501760 12 6 0 1.879820 0.447518 -0.154988 13 1 0 1.899206 1.538981 -0.130073 14 6 0 2.993550 -0.224345 0.138690 15 1 0 3.919392 0.283447 0.395756 16 1 0 3.023132 -1.312429 0.128361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333432 0.000000 3 H 1.086793 2.118982 0.000000 4 H 1.088535 2.117750 1.849758 0.000000 5 H 2.092639 1.091920 2.435980 3.075799 0.000000 6 C 2.520965 1.503689 3.511389 2.788891 2.209428 7 H 2.647233 2.140899 3.731239 2.459491 3.095796 8 H 3.232472 2.143140 4.144824 3.552330 2.554245 9 C 3.592525 2.540412 4.479630 3.896032 2.881175 10 H 3.975573 2.771790 4.693222 4.523207 2.674001 11 H 3.506113 2.757156 4.324068 3.717278 3.184137 12 C 4.878572 3.877088 5.850116 4.978864 4.278728 13 H 5.066364 4.278810 6.103163 4.927685 4.895764 14 C 6.010347 4.878477 6.933874 6.215689 5.066207 15 H 6.933867 5.850031 7.899056 7.038000 6.103030 16 H 6.215635 4.978700 7.037961 6.596549 4.927453 6 7 8 9 10 6 C 0.000000 7 H 1.098076 0.000000 8 H 1.099755 1.762557 0.000000 9 C 1.548452 2.177943 2.160652 0.000000 10 H 2.177935 3.082316 2.514496 1.098076 0.000000 11 H 2.160656 2.514522 3.059096 1.099754 1.762561 12 C 2.540405 2.771779 2.757148 1.503690 2.140901 13 H 2.881299 2.674139 3.184338 2.209430 3.095791 14 C 3.592385 3.975430 3.505870 2.520962 2.647241 15 H 4.479510 4.693091 4.323860 3.511388 3.731245 16 H 3.895806 4.522994 3.716874 2.788885 2.459504 11 12 13 14 15 11 H 0.000000 12 C 2.143142 0.000000 13 H 2.554147 1.091919 0.000000 14 C 3.232570 1.333432 2.092640 0.000000 15 H 4.144907 2.118983 2.435983 1.086793 0.000000 16 H 3.552487 2.117750 3.075799 1.088535 1.849757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994296 0.207752 0.149205 2 6 0 1.878392 -0.444999 -0.177468 3 1 0 3.918548 -0.315231 0.380214 4 1 0 3.027342 1.294886 0.193449 5 1 0 1.894303 -1.536395 -0.207310 6 6 0 0.557967 0.198829 -0.498474 7 1 0 0.670246 1.291100 -0.508817 8 1 0 0.235588 -0.094080 -1.508295 9 6 0 -0.558005 -0.198845 0.498606 10 1 0 -0.670288 -1.291116 0.508927 11 1 0 -0.235629 0.094051 1.508430 12 6 0 -1.878422 0.444996 0.177594 13 1 0 -1.894401 1.536383 0.207731 14 6 0 -2.994232 -0.207733 -0.149444 15 1 0 -3.918475 0.315255 -0.380476 16 1 0 -3.027209 -1.294857 -0.193972 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1689579 1.3376119 1.3179164 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.5515864885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703565 A.U. after 10 cycles Convg = 0.4008D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000035611 0.000156581 0.000070028 2 6 -0.000195084 -0.000252565 -0.000142051 3 1 -0.000038946 -0.000000457 0.000022440 4 1 -0.000049298 -0.000000635 -0.000030782 5 1 0.000115067 0.000030721 -0.000012924 6 6 0.000337255 0.000224280 0.000255656 7 1 -0.000023930 -0.000066540 -0.000081943 8 1 -0.000066543 0.000006957 -0.000050344 9 6 -0.000337194 -0.000223367 -0.000255533 10 1 0.000023911 0.000066419 0.000082080 11 1 0.000066631 -0.000007531 0.000049681 12 6 0.000194672 0.000251820 0.000142477 13 1 -0.000115276 -0.000030447 0.000014187 14 6 0.000036327 -0.000156380 -0.000071494 15 1 0.000038939 0.000000493 -0.000022755 16 1 0.000049081 0.000000651 0.000031276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337255 RMS 0.000132327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000234920 RMS 0.000065312 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.20D-05 DEPred=-1.65D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.28D-02 DXNew= 5.6497D-01 2.1837D-01 Trust test= 1.33D+00 RLast= 7.28D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00319 0.00648 0.01694 0.01704 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05426 0.09184 0.09334 Eigenvalues --- 0.12841 0.12914 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16902 0.21806 0.21943 Eigenvalues --- 0.22000 0.22047 0.27178 0.31462 0.33728 Eigenvalues --- 0.35302 0.35331 0.35425 0.35865 0.36367 Eigenvalues --- 0.36535 0.36648 0.36760 0.36807 0.37489 Eigenvalues --- 0.62901 0.69691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.34821769D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37288 -0.49848 0.12561 Iteration 1 RMS(Cart)= 0.00629896 RMS(Int)= 0.00001327 Iteration 2 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51982 0.00017 0.00017 -0.00004 0.00014 2.51996 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R4 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R5 2.84156 0.00023 -0.00016 0.00036 0.00020 2.84176 R6 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R7 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R8 2.92615 0.00000 -0.00047 -0.00037 -0.00084 2.92531 R9 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R10 2.07823 -0.00007 0.00011 -0.00004 0.00008 2.07831 R11 2.84156 0.00023 -0.00016 0.00036 0.00020 2.84176 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R13 2.51982 0.00017 0.00017 -0.00004 0.00013 2.51996 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 A4 2.07578 0.00011 -0.00048 0.00067 0.00019 2.07597 A5 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A6 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A7 1.91572 -0.00001 -0.00034 0.00007 -0.00026 1.91546 A8 1.91707 -0.00001 -0.00010 -0.00045 -0.00055 1.91652 A9 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96671 A10 1.86111 0.00002 -0.00084 0.00067 -0.00018 1.86094 A11 1.91264 0.00002 0.00017 0.00014 0.00032 1.91295 A12 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A13 1.91262 0.00002 0.00017 0.00015 0.00032 1.91295 A14 1.88768 0.00003 0.00001 0.00042 0.00043 1.88810 A15 1.96647 -0.00004 0.00100 -0.00077 0.00024 1.96671 A16 1.86112 0.00002 -0.00084 0.00066 -0.00018 1.86094 A17 1.91572 -0.00001 -0.00034 0.00007 -0.00026 1.91546 A18 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91652 A19 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048 A20 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665 A21 2.07578 0.00011 -0.00048 0.00066 0.00019 2.07597 A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A23 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A24 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321 D1 0.00650 0.00001 0.00003 0.00034 0.00037 0.00687 D2 3.13148 0.00003 0.00032 0.00236 0.00268 3.13416 D3 -3.14045 0.00000 0.00072 -0.00087 -0.00016 -3.14060 D4 -0.01546 0.00003 0.00101 0.00114 0.00215 -0.01331 D5 0.08486 -0.00005 -0.00512 -0.00674 -0.01185 0.07301 D6 2.12578 -0.00004 -0.00639 -0.00615 -0.01254 2.11324 D7 -2.05175 -0.00005 -0.00579 -0.00644 -0.01223 -2.06398 D8 -3.07287 -0.00003 -0.00484 -0.00476 -0.00960 -3.08247 D9 -1.03195 -0.00002 -0.00611 -0.00418 -0.01029 -1.04224 D10 1.07370 -0.00003 -0.00551 -0.00447 -0.00998 1.06372 D11 -1.00326 -0.00002 0.00039 -0.00033 0.00006 -1.00321 D12 1.01917 0.00003 -0.00051 0.00077 0.00025 1.01942 D13 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D14 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D15 -1.11918 0.00005 -0.00089 0.00110 0.00020 -1.11897 D16 1.00324 0.00002 -0.00037 0.00032 -0.00005 1.00319 D17 1.11915 -0.00005 0.00091 -0.00111 -0.00019 1.11896 D18 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14159 D19 -1.01919 -0.00003 0.00053 -0.00078 -0.00025 -1.01944 D20 -1.07401 0.00003 0.00562 0.00457 0.01019 -1.06381 D21 2.05141 0.00005 0.00591 0.00655 0.01247 2.06388 D22 3.07258 0.00003 0.00494 0.00486 0.00980 3.08239 D23 -0.08518 0.00006 0.00524 0.00684 0.01208 -0.07311 D24 1.03165 0.00002 0.00623 0.00428 0.01051 1.04215 D25 -2.12612 0.00004 0.00652 0.00626 0.01278 -2.11334 D26 -3.13144 -0.00003 -0.00034 -0.00237 -0.00271 -3.13415 D27 0.01552 -0.00003 -0.00103 -0.00116 -0.00219 0.01332 D28 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00686 D29 3.14047 0.00000 -0.00072 0.00087 0.00014 3.14061 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016914 0.001800 NO RMS Displacement 0.006297 0.001200 NO Predicted change in Energy=-2.566414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996661 0.224834 -0.136427 2 6 0 -1.880569 -0.446075 0.150715 3 1 0 -3.922197 -0.284029 -0.392431 4 1 0 -3.028840 1.312763 -0.121122 5 1 0 -1.897606 -1.537441 0.121041 6 6 0 -0.558912 0.177647 0.505116 7 1 0 -0.667813 1.268628 0.565454 8 1 0 -0.241578 -0.162474 1.501692 9 6 0 0.558919 -0.177656 -0.505105 10 1 0 0.667822 -1.268637 -0.565433 11 1 0 0.241584 0.162458 -1.501683 12 6 0 1.880572 0.446074 -0.150706 13 1 0 1.897626 1.537442 -0.121122 14 6 0 2.996638 -0.224832 0.136546 15 1 0 3.922170 0.284035 0.392557 16 1 0 3.028799 -1.312762 0.121329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333503 0.000000 3 H 1.086783 2.118847 0.000000 4 H 1.088512 2.118002 1.849713 0.000000 5 H 2.092803 1.091902 2.435911 3.076036 0.000000 6 C 2.521195 1.503797 3.511470 2.789482 2.209330 7 H 2.646824 2.140792 3.730858 2.459225 3.095790 8 H 3.228610 2.142862 4.141187 3.546644 2.557178 9 C 3.597231 2.540324 4.483794 3.903947 2.876732 10 H 3.980319 2.771962 4.697623 4.530602 2.669256 11 H 3.514833 2.757583 4.332074 3.731598 3.177896 12 C 4.882269 3.877237 5.853512 4.985414 4.275840 13 H 5.067269 4.275861 6.104236 4.931587 4.890535 14 C 6.016340 4.882243 6.939279 6.223904 5.067229 15 H 6.939276 5.853488 7.903986 7.045473 6.104202 16 H 6.223890 4.985369 7.045465 6.606600 4.931526 6 7 8 9 10 6 C 0.000000 7 H 1.098061 0.000000 8 H 1.099794 1.762461 0.000000 9 C 1.548009 2.177774 2.160616 0.000000 10 H 2.177771 3.082294 2.514680 1.098061 0.000000 11 H 2.160617 2.514691 3.059296 1.099794 1.762463 12 C 2.540322 2.771957 2.757585 1.503797 2.140793 13 H 2.876768 2.669293 3.177961 2.209330 3.095788 14 C 3.597189 3.980274 3.514763 2.521194 2.646826 15 H 4.483758 4.697580 4.332015 3.511469 3.730860 16 H 3.903880 4.530536 3.731479 2.789479 2.459228 11 12 13 14 15 11 H 0.000000 12 C 2.142862 0.000000 13 H 2.557148 1.091902 0.000000 14 C 3.228639 1.333503 2.092803 0.000000 15 H 4.141212 2.118847 2.435913 1.086783 0.000000 16 H 3.546690 2.118002 3.076036 1.088512 1.849713 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997452 0.204718 0.150024 2 6 0 1.878936 -0.442333 -0.179336 3 1 0 3.921115 -0.322878 0.372699 4 1 0 3.033595 1.291265 0.204506 5 1 0 1.891995 -1.533410 -0.219707 6 6 0 0.559576 0.207635 -0.492766 7 1 0 0.672454 1.299836 -0.483044 8 1 0 0.241052 -0.066726 -1.509041 9 6 0 -0.559588 -0.207644 0.492803 10 1 0 -0.672468 -1.299845 0.483072 11 1 0 -0.241062 0.066710 1.509080 12 6 0 -1.878944 0.442332 0.179376 13 1 0 -1.892020 1.533406 0.219837 14 6 0 -2.997433 -0.204708 -0.150095 15 1 0 -3.921094 0.322892 -0.372776 16 1 0 -3.033558 -1.291251 -0.204664 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2452870 1.3358270 1.3156315 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.5177302729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. SCF Done: E(RB3LYP) = -234.611708794 A.U. after 8 cycles Convg = 0.6924D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000030223 0.000050374 0.000067499 2 6 -0.000235784 -0.000135576 -0.000050080 3 1 -0.000044507 0.000006694 -0.000021709 4 1 -0.000025576 0.000005810 -0.000021987 5 1 0.000084777 0.000016800 -0.000002984 6 6 0.000191761 0.000192335 0.000231630 7 1 -0.000015726 -0.000051135 -0.000060668 8 1 -0.000033481 -0.000013029 -0.000056315 9 6 -0.000191791 -0.000192012 -0.000231637 10 1 0.000015772 0.000051130 0.000060652 11 1 0.000033460 0.000012837 0.000056055 12 6 0.000235530 0.000135347 0.000050383 13 1 -0.000084786 -0.000016744 0.000003344 14 6 -0.000029875 -0.000050371 -0.000067857 15 1 0.000044499 -0.000006655 0.000021547 16 1 0.000025506 -0.000005804 0.000022127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235784 RMS 0.000098726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204184 RMS 0.000048276 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= -5.23D-06 DEPred=-2.57D-06 R= 2.04D+00 SS= 1.41D+00 RLast= 3.93D-02 DXNew= 5.6497D-01 1.1801D-01 Trust test= 2.04D+00 RLast= 3.93D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01748 Eigenvalues --- 0.03144 0.03198 0.03198 0.03295 0.04026 Eigenvalues --- 0.04029 0.05347 0.05392 0.09189 0.09338 Eigenvalues --- 0.12843 0.12914 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16210 0.21783 0.21943 Eigenvalues --- 0.22000 0.22076 0.27514 0.31462 0.32631 Eigenvalues --- 0.35126 0.35331 0.35425 0.35460 0.36367 Eigenvalues --- 0.36417 0.36648 0.36707 0.36807 0.37822 Eigenvalues --- 0.62901 0.68570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.48279018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50660 -0.46051 -0.15861 0.11253 Iteration 1 RMS(Cart)= 0.00314568 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R2 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R3 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R8 2.92531 0.00009 0.00005 0.00009 0.00014 2.92545 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R11 2.84176 0.00020 0.00064 0.00013 0.00078 2.84254 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 A4 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A5 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A6 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01985 A7 1.91546 -0.00001 -0.00030 0.00007 -0.00022 1.91523 A8 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A9 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A10 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 A11 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A12 1.88810 0.00000 0.00010 0.00008 0.00018 1.88828 A13 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A14 1.88810 0.00000 0.00009 0.00008 0.00018 1.88828 A15 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655 A16 1.86094 0.00003 0.00031 0.00024 0.00056 1.86150 A17 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A18 1.91652 -0.00001 -0.00019 -0.00024 -0.00043 1.91609 A19 2.02048 -0.00008 -0.00058 -0.00005 -0.00063 2.01985 A20 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665 A21 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294 D1 0.00687 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D2 3.13416 -0.00002 0.00083 -0.00101 -0.00018 3.13398 D3 -3.14060 0.00002 0.00004 0.00079 0.00083 -3.13977 D4 -0.01331 0.00001 0.00092 -0.00016 0.00076 -0.01255 D5 0.07301 -0.00002 -0.00532 -0.00057 -0.00589 0.06712 D6 2.11324 0.00000 -0.00522 -0.00037 -0.00559 2.10765 D7 -2.06398 -0.00001 -0.00527 -0.00050 -0.00577 -2.06975 D8 -3.08247 -0.00003 -0.00446 -0.00149 -0.00595 -3.08842 D9 -1.04224 -0.00001 -0.00436 -0.00129 -0.00565 -1.04789 D10 1.06372 -0.00002 -0.00440 -0.00142 -0.00583 1.05790 D11 -1.00321 -0.00002 -0.00030 0.00000 -0.00030 -1.00351 D12 1.01942 0.00002 0.00020 0.00032 0.00052 1.01995 D13 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D14 3.14158 0.00000 0.00001 0.00000 0.00001 -3.14159 D15 -1.11897 0.00004 0.00051 0.00032 0.00084 -1.11814 D16 1.00319 0.00002 0.00031 0.00001 0.00032 1.00351 D17 1.11896 -0.00004 -0.00050 -0.00032 -0.00082 1.11814 D18 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D19 -1.01944 -0.00002 -0.00020 -0.00031 -0.00051 -1.01995 D20 -1.06381 0.00002 0.00449 0.00143 0.00592 -1.05789 D21 2.06388 0.00001 0.00537 0.00052 0.00588 2.06976 D22 3.08239 0.00003 0.00454 0.00150 0.00604 3.08843 D23 -0.07311 0.00002 0.00542 0.00058 0.00599 -0.06711 D24 1.04215 0.00001 0.00444 0.00130 0.00575 1.04790 D25 -2.11334 0.00000 0.00532 0.00038 0.00570 -2.10764 D26 -3.13415 0.00002 -0.00084 0.00100 0.00016 -3.13398 D27 0.01332 -0.00001 -0.00094 0.00016 -0.00078 0.01254 D28 -0.00686 0.00001 0.00005 0.00006 0.00011 -0.00675 D29 3.14061 -0.00002 -0.00005 -0.00079 -0.00083 3.13977 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008432 0.001800 NO RMS Displacement 0.003145 0.001200 NO Predicted change in Energy=-7.886907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998338 0.225049 -0.135108 2 6 0 -1.881197 -0.445371 0.149157 3 1 0 -3.923594 -0.284146 -0.391733 4 1 0 -3.031773 1.312902 -0.117628 5 1 0 -1.896348 -1.536652 0.116723 6 6 0 -0.559535 0.179075 0.504009 7 1 0 -0.668469 1.270118 0.561373 8 1 0 -0.244013 -0.159083 1.501734 9 6 0 0.559528 -0.179078 -0.503952 10 1 0 0.668462 -1.270121 -0.561317 11 1 0 0.244006 0.159080 -1.501677 12 6 0 1.881190 0.445368 -0.149101 13 1 0 1.896339 1.536649 -0.116660 14 6 0 2.998334 -0.225052 0.135155 15 1 0 3.923590 0.284143 0.391778 16 1 0 3.031770 -1.312905 0.117668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.086846 2.118948 0.000000 4 H 1.088507 2.118141 1.849606 0.000000 5 H 2.093177 1.091868 2.436601 3.076373 0.000000 6 C 2.521576 1.504209 3.511954 2.789974 2.209249 7 H 2.646799 2.140919 3.730950 2.459284 3.095700 8 H 3.226936 2.142848 4.140069 3.544104 2.558547 9 C 3.599691 2.540591 4.485757 3.908029 2.873947 10 H 3.982790 2.772318 4.699775 4.534381 2.666276 11 H 3.519185 2.758098 4.335587 3.738666 3.174246 12 C 4.884520 3.877877 5.855474 4.989069 4.274209 13 H 5.067396 4.274206 6.104308 4.933189 4.887138 14 C 6.019611 4.884523 6.942203 6.228273 5.067400 15 H 6.942204 5.855477 7.906652 7.049462 6.104312 16 H 6.228275 4.989074 7.049463 6.611867 4.933195 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 1.548083 2.177858 2.160753 0.000000 10 H 2.177858 3.082310 2.514597 1.097967 0.000000 11 H 2.160753 2.514596 3.059390 1.099709 1.762684 12 C 2.540591 2.772318 2.758098 1.504209 2.140919 13 H 2.873943 2.666273 3.174242 2.209248 3.095700 14 C 3.599695 3.982793 3.519191 2.521576 2.646799 15 H 4.485760 4.699778 4.335593 3.511954 3.730949 16 H 3.908035 4.534386 3.738676 2.789974 2.459283 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558549 1.091868 0.000000 14 C 3.226933 1.333519 2.093177 0.000000 15 H 4.140067 2.118948 2.436601 1.086846 0.000000 16 H 3.544100 2.118141 3.076373 1.088507 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999174 0.203169 0.150328 2 6 0 1.879457 -0.441046 -0.180570 3 1 0 3.922393 -0.326547 0.370104 4 1 0 3.036870 1.289388 0.209964 5 1 0 1.890330 -1.531934 -0.225538 6 6 0 0.560299 0.212143 -0.490105 7 1 0 0.673513 1.304073 -0.470037 8 1 0 0.243596 -0.053237 -1.509238 9 6 0 -0.560298 -0.212142 0.490101 10 1 0 -0.673512 -1.304073 0.470034 11 1 0 -0.243595 0.053237 1.509234 12 6 0 -1.879456 0.441046 0.180566 13 1 0 -1.890328 1.531934 0.225528 14 6 0 -2.999176 -0.203169 -0.150322 15 1 0 -3.922395 0.326547 -0.370096 16 1 0 -3.036874 -1.289388 -0.209951 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772963 1.3347691 1.3143452 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A 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 211.4859597450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=19759229. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 8 cycles Convg = 0.4440D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000014883 -0.000013662 -0.000005780 2 6 -0.000022082 0.000006685 -0.000027892 3 1 -0.000009693 0.000007587 0.000010193 4 1 -0.000002460 0.000005797 0.000005318 5 1 0.000008715 -0.000001483 0.000017326 6 6 0.000015025 0.000016123 0.000036500 7 1 -0.000000747 -0.000003767 -0.000009034 8 1 0.000008637 0.000003814 -0.000002111 9 6 -0.000015091 -0.000016180 -0.000036476 10 1 0.000000743 0.000003762 0.000009022 11 1 -0.000008621 -0.000003803 0.000002133 12 6 0.000022138 -0.000006617 0.000027825 13 1 -0.000008691 0.000001482 -0.000017331 14 6 -0.000014901 0.000013621 0.000005784 15 1 0.000009680 -0.000007572 -0.000010159 16 1 0.000002464 -0.000005786 -0.000005317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036500 RMS 0.000013632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015562 RMS 0.000006627 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-7.89D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6497D-01 6.1290D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01705 0.01763 Eigenvalues --- 0.03144 0.03198 0.03198 0.03336 0.04028 Eigenvalues --- 0.04033 0.04859 0.05392 0.09213 0.09336 Eigenvalues --- 0.12842 0.12935 0.14600 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16092 0.21610 0.21944 Eigenvalues --- 0.22000 0.22055 0.27243 0.30170 0.31462 Eigenvalues --- 0.35065 0.35331 0.35424 0.35425 0.36367 Eigenvalues --- 0.36422 0.36648 0.36708 0.36807 0.37872 Eigenvalues --- 0.62901 0.68095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.13628602D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90216 0.20110 -0.13853 0.03103 0.00424 Iteration 1 RMS(Cart)= 0.00008840 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R8 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A4 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A5 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A6 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A8 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A9 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A12 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A13 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A14 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827 A15 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A17 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A18 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A19 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A20 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 D2 3.13398 0.00001 0.00017 0.00005 0.00021 3.13420 D3 -3.13977 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D4 -0.01255 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D5 0.06712 -0.00001 0.00005 -0.00008 -0.00003 0.06709 D6 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D7 -2.06975 0.00000 0.00012 -0.00004 0.00008 -2.06967 D8 -3.08842 0.00000 0.00021 -0.00003 0.00018 -3.08824 D9 -1.04789 0.00001 0.00034 -0.00002 0.00032 -1.04757 D10 1.05790 0.00000 0.00028 0.00001 0.00029 1.05819 D11 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D12 1.01995 0.00000 0.00005 -0.00007 -0.00003 1.01992 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805 D16 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362 D17 1.11814 0.00000 -0.00011 0.00003 -0.00009 1.11805 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D20 -1.05789 0.00000 -0.00029 -0.00001 -0.00029 -1.05818 D21 2.06976 0.00000 -0.00013 0.00004 -0.00009 2.06967 D22 3.08843 0.00000 -0.00022 0.00003 -0.00018 3.08824 D23 -0.06711 0.00001 -0.00006 0.00008 0.00002 -0.06709 D24 1.04790 -0.00001 -0.00034 0.00002 -0.00032 1.04758 D25 -2.10764 0.00000 -0.00018 0.00006 -0.00012 -2.10776 D26 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D27 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259 D28 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675 D29 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.678942D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.869 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4789 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9809 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.7286 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.7347 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7837 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.675 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6109 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1906 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6109 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1906 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.675 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7347 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7837 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7286 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9809 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6515 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.387 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.564 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.8958 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.7188 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 3.8457 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 120.7593 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -118.5879 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -176.9534 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -60.0398 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 60.613 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -57.4968 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 58.4387 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0644 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4968 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0644 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4387 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6126 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5884 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 176.9538 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -3.8452 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 60.0402 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -120.7588 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.5641 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7187 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.387 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.8958 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998338 0.225049 -0.135108 2 6 0 -1.881197 -0.445371 0.149157 3 1 0 -3.923594 -0.284146 -0.391733 4 1 0 -3.031773 1.312902 -0.117628 5 1 0 -1.896348 -1.536652 0.116723 6 6 0 -0.559535 0.179075 0.504009 7 1 0 -0.668469 1.270118 0.561373 8 1 0 -0.244013 -0.159083 1.501734 9 6 0 0.559528 -0.179078 -0.503952 10 1 0 0.668462 -1.270121 -0.561317 11 1 0 0.244006 0.159080 -1.501677 12 6 0 1.881190 0.445368 -0.149101 13 1 0 1.896339 1.536649 -0.116660 14 6 0 2.998334 -0.225052 0.135155 15 1 0 3.923590 0.284143 0.391778 16 1 0 3.031770 -1.312905 0.117668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333519 0.000000 3 H 1.086846 2.118948 0.000000 4 H 1.088507 2.118141 1.849606 0.000000 5 H 2.093177 1.091868 2.436601 3.076373 0.000000 6 C 2.521576 1.504209 3.511954 2.789974 2.209249 7 H 2.646799 2.140919 3.730950 2.459284 3.095700 8 H 3.226936 2.142848 4.140069 3.544104 2.558547 9 C 3.599691 2.540591 4.485757 3.908029 2.873947 10 H 3.982790 2.772318 4.699775 4.534381 2.666276 11 H 3.519185 2.758098 4.335587 3.738666 3.174246 12 C 4.884520 3.877877 5.855474 4.989069 4.274209 13 H 5.067396 4.274206 6.104308 4.933189 4.887138 14 C 6.019611 4.884523 6.942203 6.228273 5.067400 15 H 6.942204 5.855477 7.906652 7.049462 6.104312 16 H 6.228275 4.989074 7.049463 6.611867 4.933195 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099709 1.762684 0.000000 9 C 1.548083 2.177858 2.160753 0.000000 10 H 2.177858 3.082310 2.514597 1.097967 0.000000 11 H 2.160753 2.514596 3.059390 1.099709 1.762684 12 C 2.540591 2.772318 2.758098 1.504209 2.140919 13 H 2.873943 2.666273 3.174242 2.209248 3.095700 14 C 3.599695 3.982793 3.519191 2.521576 2.646799 15 H 4.485760 4.699778 4.335593 3.511954 3.730949 16 H 3.908035 4.534386 3.738676 2.789974 2.459283 11 12 13 14 15 11 H 0.000000 12 C 2.142848 0.000000 13 H 2.558549 1.091868 0.000000 14 C 3.226933 1.333519 2.093177 0.000000 15 H 4.140067 2.118948 2.436601 1.086846 0.000000 16 H 3.544100 2.118141 3.076373 1.088507 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999174 0.203169 0.150328 2 6 0 1.879457 -0.441046 -0.180570 3 1 0 3.922393 -0.326547 0.370104 4 1 0 3.036870 1.289388 0.209964 5 1 0 1.890330 -1.531934 -0.225538 6 6 0 0.560299 0.212143 -0.490105 7 1 0 0.673513 1.304073 -0.470037 8 1 0 0.243596 -0.053237 -1.509238 9 6 0 -0.560298 -0.212142 0.490101 10 1 0 -0.673512 -1.304073 0.470034 11 1 0 -0.243595 0.053237 1.509234 12 6 0 -1.879456 0.441046 0.180566 13 1 0 -1.890328 1.531934 0.225528 14 6 0 -2.999176 -0.203169 -0.150322 15 1 0 -3.922395 0.326547 -0.370096 16 1 0 -3.036874 -1.289388 -0.209951 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772963 1.3347691 1.3143452 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.684987 0.365379 0.368717 -0.047489 -0.032343 2 C 0.684987 4.770391 -0.024702 -0.035268 0.367101 0.388361 3 H 0.365379 -0.024702 0.568439 -0.043773 -0.008201 0.004904 4 H 0.368717 -0.035268 -0.043773 0.574892 0.006120 -0.012413 5 H -0.047489 0.367101 -0.008201 0.006120 0.610143 -0.056899 6 C -0.032343 0.388361 0.004904 -0.012413 -0.056899 5.054533 7 H -0.006775 -0.037947 0.000054 0.007093 0.005400 0.367802 8 H 0.000816 -0.032391 -0.000207 0.000154 -0.001951 0.363104 9 C -0.001595 -0.041030 -0.000103 0.000191 -0.002107 0.351928 10 H 0.000082 -0.002065 0.000005 0.000020 0.004042 -0.038447 11 H 0.001651 0.000502 -0.000051 0.000066 -0.000168 -0.044004 12 C -0.000045 0.003959 0.000002 -0.000008 0.000030 -0.041030 13 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002107 14 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001595 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006775 0.000816 -0.001595 0.000082 0.001651 -0.000045 2 C -0.037947 -0.032391 -0.041030 -0.002065 0.000502 0.003959 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 H 0.007093 0.000154 0.000191 0.000020 0.000066 -0.000008 5 H 0.005400 -0.001951 -0.002107 0.004042 -0.000168 0.000030 6 C 0.367802 0.363104 0.351928 -0.038447 -0.044004 -0.041030 7 H 0.597702 -0.035495 -0.038447 0.005350 -0.004591 -0.002065 8 H -0.035495 0.596271 -0.044004 -0.004591 0.006301 0.000502 9 C -0.038447 -0.044004 5.054533 0.367802 0.363104 0.388361 10 H 0.005350 -0.004591 0.367802 0.597702 -0.035495 -0.037947 11 H -0.004591 0.006301 0.363104 -0.035495 0.596271 -0.032391 12 C -0.002065 0.000502 0.388361 -0.037947 -0.032391 4.770391 13 H 0.004042 -0.000168 -0.056899 0.005400 -0.001951 0.367101 14 C 0.000082 0.001651 -0.032343 -0.006775 0.000816 0.684987 15 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024702 16 H 0.000020 0.000066 -0.012413 0.007093 0.000154 -0.035268 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 C 0.000030 -0.000045 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 -0.000103 0.000191 7 H 0.004042 0.000082 0.000005 0.000020 8 H -0.000168 0.001651 -0.000051 0.000066 9 C -0.056899 -0.032343 0.004904 -0.012413 10 H 0.005400 -0.006775 0.000054 0.007093 11 H -0.001951 0.000816 -0.000207 0.000154 12 C 0.367101 0.684987 -0.024702 -0.035268 13 H 0.610143 -0.047489 -0.008201 0.006120 14 C -0.047489 5.007051 0.365379 0.368717 15 H -0.008201 0.365379 0.568439 -0.043773 16 H 0.006120 0.368717 -0.043773 0.574892 Mulliken atomic charges: 1 1 C -0.340435 2 C -0.041879 3 H 0.138254 4 H 0.134209 5 H 0.123972 6 C -0.301883 7 H 0.137768 8 H 0.149994 9 C -0.301883 10 H 0.137768 11 H 0.149994 12 C -0.041879 13 H 0.123972 14 C -0.340435 15 H 0.138254 16 H 0.134209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 2 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2719 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5345 YYYY= -100.4546 ZZZZ= -83.7476 XXXY= -8.2918 XXXZ= 27.3127 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9067 YYZZ= -33.4082 XXYZ= 0.2014 YYXZ= 0.4446 ZZXY= -0.0973 N-N= 2.114859597450D+02 E-N=-9.649385018367D+02 KE= 2.322230973044D+02 1|1|UNPC-CHWS-LAP86|FOpt|RB3LYP|6-31G(d)|C6H10|MF2310|04-Mar-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-2.9 983381711,0.225048749,-0.1351078274|C,-1.8811969939,-0.4453710479,0.14 91570151|H,-3.9235937149,-0.2841462851,-0.3917332492|H,-3.0317725925,1 .312902148,-0.1176281729|H,-1.8963476864,-1.5366521138,0.1167228099|C, -0.5595345828,0.1790752999,0.5040087214|H,-0.6684691319,1.2701178626,0 .5613731651|H,-0.2440129616,-0.1590825034,1.50173374|C,0.5595279687,-0 .179078272,-0.5039522123|H,0.6684624773,-1.2701208156,-0.5613170576|H, 0.2440060968,0.1590797268,-1.5016771455|C,1.8811904195,0.4453678597,-0 .1491007841|H,1.8963391955,1.5366487677,-0.116659833|C,2.9983341703,-0 .225051686,0.135154503|H,3.9235901784,0.2841432644,0.391778383|H,3.031 7704087,-1.3129049342,0.1176677043||Version=EM64W-G09RevC.01|State=1-A |HF=-234.6117104|RMSD=4.440e-009|RMSF=1.363e-005|Dipole=-0.0000002,0., -0.0000002|Quadrupole=-0.1053019,1.8402137,-1.7349118,0.063626,0.85557 41,-0.0771734|PG=C01 [X(C6H10)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 3 minutes 50.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:54:04 2013.