Entering Link 1 = C:\G09W\l1.exe PID= 4788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexadiene opt + v ib\anti hexadiene opt C2 6-31G.chk ----------------------------------- # opt b3lyp/6-31g 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=6,11=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=6,11=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; ---------------------- anti hexadiene opt 3 2 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.41538 1.16355 -0.12041 C 1.79195 1.39033 -0.10981 C 2.48952 1.39086 1.09791 C 2.73447 0.18859 1.76256 C -0.52804 -0.03959 -1.99133 C -0.28204 1.16306 -1.32836 H 0.24793 0.21316 0.34177 H 2.23994 0.64507 -0.73334 H 2.84628 2.3386 1.52665 H 3.26958 0.1889 2.68915 H -1.0634 -0.04 -2.91777 H -0.63839 2.11045 -1.75801 H -0.18136 -0.96154 -1.57335 H 2.38718 -0.73361 1.34563 H -0.03266 1.90882 0.50308 H 1.95936 2.34071 -0.57203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,15) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,16) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,15) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,15) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,16) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,16) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,16) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -57.6033 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 57.6033 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -57.6054 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 64.7914 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 179.9979 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 57.6054 estimate D2E/DX2 ! ! D8 D(15,1,2,8) -179.9979 estimate D2E/DX2 ! ! D9 D(15,1,2,16) -64.7914 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 95.18 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -84.8457 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -27.2146 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 152.7597 estimate D2E/DX2 ! ! D14 D(15,1,6,5) -142.4254 estimate D2E/DX2 ! ! D15 D(15,1,6,12) 37.5489 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 73.48 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -106.5013 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -48.9167 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 131.102 estimate D2E/DX2 ! ! D20 D(16,2,3,4) -164.1233 estimate D2E/DX2 ! ! D21 D(16,2,3,9) 15.8954 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0036 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 179.9849 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! ! D28 D(13,5,6,1) -0.025 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9993 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415381 1.163551 -0.120408 2 6 0 1.791946 1.390327 -0.109813 3 6 0 2.489523 1.390862 1.097915 4 6 0 2.734466 0.188589 1.762564 5 6 0 -0.528043 -0.039587 -1.991330 6 6 0 -0.282044 1.163062 -1.328360 7 1 0 0.247926 0.213157 0.341771 8 1 0 2.239943 0.645068 -0.733343 9 1 0 2.846282 2.338601 1.526646 10 1 0 3.269576 0.188897 2.689147 11 1 0 -1.063399 -0.040002 -2.917771 12 1 0 -0.638393 2.110448 -1.758014 13 1 0 -0.181357 -0.961544 -1.573352 14 1 0 2.387175 -0.733611 1.345627 15 1 0 -0.032659 1.908815 0.503083 16 1 0 1.959361 2.340709 -0.572033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 3.142338 2.416260 1.395427 0.000000 5 C 2.416183 3.311663 4.549212 4.978730 0.000000 6 C 1.394829 2.416183 3.690567 4.427498 1.395138 7 H 1.070000 1.993403 2.642632 2.863937 2.471713 8 H 1.993374 1.070000 1.992989 2.585049 3.116573 9 H 3.162722 2.165375 1.099680 2.165806 5.423837 10 H 4.121891 3.385411 2.141313 1.070000 6.031665 11 H 3.385346 4.252466 5.549447 6.031714 1.070000 12 H 2.165365 3.023523 4.296277 5.240629 2.165471 13 H 2.642569 3.401054 4.450066 4.577463 1.070000 14 H 3.104264 2.642672 2.141313 1.070000 4.485025 15 H 1.070000 1.993403 2.642632 3.493201 3.203712 16 H 1.993374 1.070000 1.992989 3.268447 3.723895 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 2.642494 2.304462 0.000000 9 H 4.395381 3.559902 2.888469 0.000000 10 H 5.450079 3.826374 3.603009 2.480285 0.000000 11 H 2.141053 3.522538 4.019094 6.379358 7.089754 12 H 1.099604 2.965531 3.388525 4.794164 6.224293 13 H 2.141053 2.287335 3.024815 5.446792 5.603691 14 H 4.227564 2.545679 2.498910 3.111597 1.853294 15 H 1.993119 1.726270 2.879327 3.085563 4.317609 16 H 2.642494 2.879327 1.726252 2.278395 4.120953 11 12 13 14 15 11 H 0.000000 12 H 2.479940 0.000000 13 H 1.853294 3.111289 0.000000 14 H 5.528483 5.184142 3.894836 0.000000 15 H 4.069712 2.349496 3.545794 3.680746 0.000000 16 H 4.506368 2.864942 4.060811 3.648546 2.304462 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 0.465894 -0.306093 0.505045 2 6 0 -0.518058 -0.525280 -0.459459 3 6 0 -1.866057 -0.422041 -0.116732 4 6 0 -2.435416 0.832540 0.104790 5 6 0 2.533548 0.732672 -0.190449 6 6 0 1.813943 -0.409395 0.162057 7 1 0 0.313247 0.678825 0.894322 8 1 0 -0.340302 0.167268 -1.255499 9 1 0 -2.480238 -1.329160 -0.020741 10 1 0 -3.469555 0.911848 0.367785 11 1 0 3.567765 0.653481 -0.453175 12 1 0 2.309738 -1.390851 0.169863 13 1 0 2.051233 1.687771 -0.198077 14 1 0 -1.837856 1.715234 0.011657 15 1 0 0.288196 -0.998650 1.301090 16 1 0 -0.365353 -1.510188 -0.848735 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1399146 1.7319875 1.5897873 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4613687984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914433. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.503904105 A.U. after 14 cycles Convg = 0.4864D-08 -V/T = 2.0025 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18393 -10.18335 -10.17288 -10.17173 -10.15807 Alpha occ. eigenvalues -- -10.15750 -0.85317 -0.77923 -0.70882 -0.64695 Alpha occ. eigenvalues -- -0.56932 -0.54744 -0.50202 -0.48050 -0.44107 Alpha occ. eigenvalues -- -0.42531 -0.40152 -0.38025 -0.37076 -0.33993 Alpha occ. eigenvalues -- -0.31811 -0.24773 -0.23505 Alpha virt. eigenvalues -- -0.00102 0.01578 0.10481 0.11001 0.12040 Alpha virt. eigenvalues -- 0.15914 0.16592 0.16988 0.19622 0.20406 Alpha virt. eigenvalues -- 0.21026 0.21935 0.30257 0.31692 0.32328 Alpha virt. eigenvalues -- 0.35703 0.37774 0.51886 0.52672 0.54147 Alpha virt. eigenvalues -- 0.58740 0.59650 0.61098 0.61727 0.64878 Alpha virt. eigenvalues -- 0.66616 0.67144 0.68809 0.69280 0.78393 Alpha virt. eigenvalues -- 0.80864 0.81718 0.83822 0.85343 0.87819 Alpha virt. eigenvalues -- 0.89963 0.91046 0.94625 0.96546 0.97660 Alpha virt. eigenvalues -- 0.99483 0.99742 1.02932 1.05848 1.13097 Alpha virt. eigenvalues -- 1.22008 1.30880 1.31922 1.42313 1.51389 Alpha virt. eigenvalues -- 1.68168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.174293 0.323086 -0.051377 -0.011411 -0.046326 0.334674 2 C 0.323086 5.192707 0.329855 -0.058252 -0.008633 -0.054850 3 C -0.051377 0.329855 4.919540 0.632302 0.000151 0.010660 4 C -0.011411 -0.058252 0.632302 5.023796 -0.000044 0.000470 5 C -0.046326 -0.008633 0.000151 -0.000044 5.012111 0.635811 6 C 0.334674 -0.054850 0.010660 0.000470 0.635811 4.909591 7 H 0.390890 -0.056150 -0.007453 0.008552 -0.012813 -0.054960 8 H -0.056007 0.386578 -0.050574 -0.015144 0.006367 -0.002782 9 H 0.001949 -0.052096 0.375300 -0.038975 0.000000 -0.000225 10 H 0.000198 0.005313 -0.025342 0.365609 0.000000 0.000003 11 H 0.005286 0.000016 0.000005 0.000000 0.364567 -0.027148 12 H -0.054920 -0.000340 -0.000187 0.000003 -0.037349 0.371505 13 H -0.010551 -0.000129 -0.000066 -0.000017 0.378230 -0.045111 14 H -0.000274 -0.008506 -0.047406 0.379274 -0.000002 -0.000142 15 H 0.373872 -0.064903 -0.002026 0.000050 0.005468 -0.043621 16 H -0.060884 0.373866 -0.039466 0.008135 -0.000129 -0.003471 7 8 9 10 11 12 1 C 0.390890 -0.056007 0.001949 0.000198 0.005286 -0.054920 2 C -0.056150 0.386578 -0.052096 0.005313 0.000016 -0.000340 3 C -0.007453 -0.050574 0.375300 -0.025342 0.000005 -0.000187 4 C 0.008552 -0.015144 -0.038975 0.365609 0.000000 0.000003 5 C -0.012813 0.006367 0.000000 0.000000 0.364567 -0.037349 6 C -0.054960 -0.002782 -0.000225 0.000003 -0.027148 0.371505 7 H 0.606743 -0.009996 -0.000297 -0.000274 0.000465 0.006348 8 H -0.009996 0.602276 0.005795 0.000189 -0.000221 -0.000416 9 H -0.000297 0.005795 0.592388 -0.005334 0.000000 0.000000 10 H -0.000274 0.000189 -0.005334 0.578124 0.000000 0.000000 11 H 0.000465 -0.000221 0.000000 0.000000 0.581425 -0.005083 12 H 0.006348 -0.000416 0.000000 0.000000 -0.005083 0.596120 13 H 0.006557 0.000860 0.000001 0.000000 -0.039620 0.004753 14 H 0.002514 0.003658 0.004684 -0.039285 0.000000 0.000001 15 H -0.034445 0.011309 0.001954 0.000003 -0.000364 -0.007471 16 H 0.010892 -0.035309 -0.010722 -0.000324 0.000023 0.003610 13 14 15 16 1 C -0.010551 -0.000274 0.373872 -0.060884 2 C -0.000129 -0.008506 -0.064903 0.373866 3 C -0.000066 -0.047406 -0.002026 -0.039466 4 C -0.000017 0.379274 0.000050 0.008135 5 C 0.378230 -0.000002 0.005468 -0.000129 6 C -0.045111 -0.000142 -0.043621 -0.003471 7 H 0.006557 0.002514 -0.034445 0.010892 8 H 0.000860 0.003658 0.011309 -0.035309 9 H 0.000001 0.004684 0.001954 -0.010722 10 H 0.000000 -0.039285 0.000003 -0.000324 11 H -0.039620 0.000000 -0.000364 0.000023 12 H 0.004753 0.000001 -0.007471 0.003610 13 H 0.583888 0.000071 0.000297 0.000059 14 H 0.000071 0.584701 0.000166 0.000234 15 H 0.000297 0.000166 0.637924 -0.010003 16 H 0.000059 0.000234 -0.010003 0.637851 Mulliken atomic charges: 1 1 C -0.312498 2 C -0.307562 3 C -0.043916 4 C -0.294349 5 C -0.297410 6 C -0.030404 7 H 0.143428 8 H 0.153417 9 H 0.125577 10 H 0.121120 11 H 0.120650 12 H 0.123427 13 H 0.120779 14 H 0.120310 15 H 0.131792 16 H 0.125638 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037279 2 C -0.028506 3 C 0.081662 4 C -0.052919 5 C -0.055980 6 C 0.093023 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 787.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0150 Y= -0.3982 Z= 0.0041 Tot= 0.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4350 YY= -35.4676 ZZ= -41.1474 XY= 0.0515 XZ= -0.8108 YZ= -0.4333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0850 YY= 2.8824 ZZ= -2.7974 XY= 0.0515 XZ= -0.8108 YZ= -0.4333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4566 YYY= -0.6060 ZZZ= 0.0465 XYY= -0.1315 XXY= -2.6506 XXZ= -0.0740 XZZ= 0.0866 YZZ= -0.9309 YYZ= 0.1607 XYZ= -1.5571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.4057 YYYY= -155.0510 ZZZZ= -84.8085 XXXY= -1.4083 XXXZ= -21.2272 YYYX= 0.6390 YYYZ= -0.6548 ZZZX= 1.0835 ZZZY= -0.9812 XXYY= -159.8335 XXZZ= -170.2320 YYZZ= -41.9204 XXYZ= -0.7492 YYXZ= -0.4915 ZZXY= 0.1250 N-N= 2.214613687984D+02 E-N=-9.861045166782D+02 KE= 2.339166218749D+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 -0.063959684 -0.010757566 0.070641387 2 6 0.062600295 0.029016419 -0.073246772 3 6 0.044978221 -0.053815331 0.105228164 4 6 -0.004433725 0.065893098 -0.020412244 5 6 0.004366536 0.065826382 0.020200863 6 6 -0.043333021 -0.051521542 -0.101273466 7 1 -0.007145361 -0.015893594 0.015698599 8 1 0.011085769 -0.010195512 -0.019351188 9 1 -0.002308254 -0.007797256 0.000189724 10 1 0.004599304 -0.004698238 0.009698432 11 1 -0.004729299 -0.004637149 -0.009869622 12 1 0.002800217 -0.006573964 -0.000237538 13 1 0.001772505 -0.011282532 0.003026181 14 1 -0.001679439 -0.011689318 -0.002721822 15 1 -0.013168248 0.011149135 0.020870413 16 1 0.008554183 0.016976966 -0.018441109 ------------------------------------------------------------------- Cartesian Forces: Max 0.105228164 RMS 0.036202609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.125444871 RMS 0.025889210 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 --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02157 0.02159 0.04808 Eigenvalues --- 0.04808 0.06527 0.06527 0.11021 0.11023 Eigenvalues --- 0.13792 0.13793 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22146 0.22146 0.33718 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46387 0.46432 0.46436 Eigenvalues --- 0.46488 0.46508 RFO step: Lambda=-8.80410645D-02 EMin= 2.14924761D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.09296429 RMS(Int)= 0.00108688 Iteration 2 RMS(Cart)= 0.00246941 RMS(Int)= 0.00007978 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00007977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.12544 0.00000 0.16262 0.16262 2.79909 R2 2.63584 0.09591 0.00000 0.12421 0.12421 2.76005 R3 2.02201 0.02202 0.00000 0.03425 0.03425 2.05625 R4 2.02201 0.02544 0.00000 0.03957 0.03957 2.06158 R5 2.63562 0.10024 0.00000 0.12976 0.12976 2.76539 R6 2.02201 0.02302 0.00000 0.03581 0.03581 2.05781 R7 2.02201 0.02438 0.00000 0.03793 0.03793 2.05994 R8 2.63697 -0.04932 0.00000 -0.06399 -0.06399 2.57299 R9 2.07809 -0.00739 0.00000 -0.01245 -0.01245 2.06564 R10 2.02201 0.01070 0.00000 0.01664 0.01664 2.03865 R11 2.02201 0.01168 0.00000 0.01817 0.01817 2.04017 R12 2.63643 -0.04961 0.00000 -0.06431 -0.06431 2.57212 R13 2.02201 0.01091 0.00000 0.01698 0.01698 2.03898 R14 2.02201 0.01148 0.00000 0.01786 0.01786 2.03986 R15 2.07795 -0.00648 0.00000 -0.01091 -0.01091 2.06704 A1 2.09437 -0.02114 0.00000 -0.04726 -0.04703 2.04734 A2 1.87078 0.00787 0.00000 0.02020 0.02036 1.89115 A3 1.87078 0.00650 0.00000 0.01487 0.01497 1.88575 A4 1.87078 0.00718 0.00000 0.01812 0.01832 1.88910 A5 1.87078 0.00747 0.00000 0.01798 0.01805 1.88884 A6 1.87699 -0.00753 0.00000 -0.02432 -0.02453 1.85246 A7 2.09455 -0.02047 0.00000 -0.04548 -0.04524 2.04930 A8 1.87074 0.00663 0.00000 0.01582 0.01597 1.88671 A9 1.87074 0.00686 0.00000 0.01662 0.01677 1.88751 A10 1.87074 0.00760 0.00000 0.01932 0.01943 1.89017 A11 1.87074 0.00745 0.00000 0.01890 0.01903 1.88977 A12 1.87696 -0.00781 0.00000 -0.02597 -0.02616 1.85079 A13 2.09429 0.02047 0.00000 0.04758 0.04757 2.14187 A14 2.09462 -0.00699 0.00000 -0.01442 -0.01442 2.08020 A15 2.09427 -0.01348 0.00000 -0.03316 -0.03316 2.06111 A16 2.09440 0.00436 0.00000 0.01260 0.01260 2.10699 A17 2.09440 0.00090 0.00000 0.00260 0.00260 2.09699 A18 2.09440 -0.00527 0.00000 -0.01520 -0.01520 2.07919 A19 2.09440 0.00459 0.00000 0.01325 0.01325 2.10764 A20 2.09440 0.00032 0.00000 0.00091 0.00091 2.09531 A21 2.09440 -0.00491 0.00000 -0.01416 -0.01417 2.08023 A22 2.09440 0.02091 0.00000 0.04861 0.04861 2.14300 A23 2.09453 -0.00800 0.00000 -0.01720 -0.01720 2.07733 A24 2.09426 -0.01292 0.00000 -0.03141 -0.03141 2.06285 D1 3.14159 -0.00036 0.00000 -0.00219 -0.00216 3.13943 D2 -1.00537 0.00086 0.00000 0.00483 0.00482 -1.00054 D3 1.00537 -0.00158 0.00000 -0.00935 -0.00927 0.99610 D4 -1.00540 0.00089 0.00000 0.00575 0.00567 -0.99973 D5 1.13082 0.00211 0.00000 0.01277 0.01265 1.14348 D6 3.14156 -0.00033 0.00000 -0.00141 -0.00144 3.14012 D7 1.00540 -0.00081 0.00000 -0.00523 -0.00519 1.00021 D8 -3.14156 0.00041 0.00000 0.00179 0.00179 -3.13976 D9 -1.13082 -0.00203 0.00000 -0.01239 -0.01230 -1.14312 D10 1.66120 0.00133 0.00000 0.00766 0.00766 1.66886 D11 -1.48084 0.00191 0.00000 0.01143 0.01144 -1.46939 D12 -0.47498 -0.00025 0.00000 -0.00129 -0.00122 -0.47620 D13 2.66616 0.00033 0.00000 0.00248 0.00257 2.66873 D14 -2.48579 0.00130 0.00000 0.00919 0.00911 -2.47669 D15 0.65535 0.00188 0.00000 0.01297 0.01289 0.66824 D16 1.28247 0.00060 0.00000 0.00411 0.00410 1.28657 D17 -1.85880 0.00102 0.00000 0.00680 0.00680 -1.85199 D18 -0.85376 -0.00015 0.00000 -0.00121 -0.00112 -0.85488 D19 2.28816 0.00027 0.00000 0.00148 0.00159 2.28975 D20 -2.86449 0.00154 0.00000 0.01015 0.01005 -2.85444 D21 0.27743 0.00195 0.00000 0.01285 0.01276 0.29018 D22 -3.14153 0.00056 0.00000 0.00364 0.00364 -3.13789 D23 0.00006 0.00114 0.00000 0.00745 0.00744 0.00751 D24 -0.00026 0.00015 0.00000 0.00095 0.00096 0.00070 D25 3.14133 0.00073 0.00000 0.00476 0.00477 -3.13709 D26 3.14116 0.00063 0.00000 0.00412 0.00411 -3.13792 D27 0.00001 0.00005 0.00000 0.00034 0.00035 0.00036 D28 -0.00044 0.00124 0.00000 0.00810 0.00809 0.00765 D29 -3.14158 0.00066 0.00000 0.00432 0.00433 -3.13725 Item Value Threshold Converged? Maximum Force 0.125445 0.000450 NO RMS Force 0.025889 0.000300 NO Maximum Displacement 0.211928 0.001800 NO RMS Displacement 0.091464 0.001200 NO Predicted change in Energy=-4.449833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373199 1.127376 -0.098864 2 6 0 1.833348 1.374294 -0.130436 3 6 0 2.544669 1.373529 1.148432 4 6 0 2.807121 0.232799 1.843928 5 6 0 -0.601458 -0.005954 -2.074815 6 6 0 -0.334746 1.131435 -1.376372 7 1 0 0.198246 0.168269 0.384369 8 1 0 2.289316 0.624962 -0.775727 9 1 0 2.880644 2.323521 1.572088 10 1 0 3.331332 0.270002 2.786075 11 1 0 -1.124171 0.035337 -3.017827 12 1 0 -0.664857 2.085620 -1.797116 13 1 0 -0.292858 -0.964291 -1.685500 14 1 0 2.493988 -0.724076 1.454181 15 1 0 -0.082884 1.879647 0.546294 16 1 0 2.004799 2.334874 -0.616382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481216 0.000000 3 C 2.516271 1.463380 0.000000 4 C 3.240168 2.479790 1.361566 0.000000 5 C 2.477655 3.407928 4.710669 5.199227 0.000000 6 C 1.460558 2.512363 3.837222 4.587941 1.361107 7 H 1.088122 2.095967 2.746297 2.990102 2.591807 8 H 2.093339 1.088947 2.080371 2.698983 3.231449 9 H 3.241932 2.212792 1.093091 2.109603 5.554403 10 H 4.220014 3.459690 2.125673 1.078806 6.258693 11 H 3.457602 4.344738 5.710416 6.255454 1.078983 12 H 2.209038 3.086233 4.414111 5.361416 2.110881 13 H 2.708527 3.522493 4.641996 4.847655 1.079449 14 H 3.215210 2.711201 2.120377 1.079613 4.748821 15 H 1.090940 2.094108 2.742765 3.570447 3.270262 16 H 2.094754 1.090071 2.080916 3.334002 3.794612 6 7 8 9 10 6 C 0.000000 7 H 2.076530 0.000000 8 H 2.739158 2.434536 0.000000 9 H 4.522523 3.640199 2.957534 0.000000 10 H 5.613213 3.949022 3.728033 2.427720 0.000000 11 H 2.125793 3.652587 4.126325 6.507046 7.320646 12 H 1.093831 3.029860 3.450202 4.896806 6.345993 13 H 2.118816 2.410027 3.165602 5.611836 5.886698 14 H 4.410974 2.685370 2.614247 3.074289 1.860989 15 H 2.078437 1.741857 2.991539 3.167298 4.389128 16 H 2.738489 2.993211 1.740730 2.357251 4.195248 11 12 13 14 15 11 H 0.000000 12 H 2.429972 0.000000 13 H 1.861567 3.074540 0.000000 14 H 5.802296 5.333257 4.204974 0.000000 15 H 4.145927 2.423362 3.621184 3.774110 0.000000 16 H 4.565661 2.929731 4.160137 3.726086 2.432584 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 0.482379 -0.257210 0.554860 2 6 0 -0.530886 -0.525862 -0.491620 3 6 0 -1.939224 -0.406907 -0.112260 4 6 0 -2.547430 0.793970 0.092292 5 6 0 2.641851 0.686029 -0.210488 6 6 0 1.887184 -0.379351 0.174291 7 1 0 0.319837 0.747692 0.939257 8 1 0 -0.343228 0.148937 -1.325429 9 1 0 -2.534863 -1.314260 0.017255 10 1 0 -3.587427 0.844027 0.374646 11 1 0 3.676545 0.557771 -0.488269 12 1 0 2.358473 -1.366246 0.194086 13 1 0 2.208248 1.674206 -0.237055 14 1 0 -1.991490 1.711251 -0.030557 15 1 0 0.294714 -0.934943 1.388892 16 1 0 -0.364055 -1.532453 -0.875279 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3379217 1.5927962 1.4907824 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1489175770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914447. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546199593 A.U. after 13 cycles Convg = 0.3498D-08 -V/T = 2.0048 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 -0.027502533 -0.002888847 0.032609099 2 6 0.026652785 0.014060207 -0.033166075 3 6 0.015233024 -0.023872267 0.043457601 4 6 -0.003800462 0.029092077 -0.013067723 5 6 0.003763776 0.028872748 0.012843799 6 6 -0.014978262 -0.021471925 -0.042234136 7 1 -0.001343515 -0.005892212 0.005427711 8 1 0.002726915 -0.003957305 -0.006749132 9 1 -0.002330418 -0.001123599 -0.001611606 10 1 0.001674877 -0.003386144 0.004121454 11 1 -0.001680883 -0.003356142 -0.004090195 12 1 0.002679615 -0.000826104 0.001553056 13 1 -0.000320048 -0.006443281 -0.000631063 14 1 0.000327145 -0.006565866 0.000822816 15 1 -0.003627675 0.002989940 0.007151192 16 1 0.002525662 0.004768720 -0.006436798 ------------------------------------------------------------------- Cartesian Forces: Max 0.043457601 RMS 0.015469083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044176799 RMS 0.009587637 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.23D-02 DEPred=-4.45D-02 R= 9.50D-01 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0727D-01 Trust test= 9.50D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02150 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02158 0.02159 0.04966 Eigenvalues --- 0.04978 0.06533 0.06582 0.10704 0.10718 Eigenvalues --- 0.13600 0.13611 0.15851 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.21573 0.22000 Eigenvalues --- 0.22034 0.22307 0.33722 0.33741 0.37152 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37629 0.45911 0.46414 0.46459 Eigenvalues --- 0.46498 0.50040 RFO step: Lambda=-3.64810807D-03 EMin= 2.14928513D-02 Quartic linear search produced a step of 0.75465. Iteration 1 RMS(Cart)= 0.08088072 RMS(Int)= 0.00267768 Iteration 2 RMS(Cart)= 0.00413820 RMS(Int)= 0.00032391 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00032387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79909 0.04418 0.12272 -0.00632 0.11640 2.91549 R2 2.76005 0.03357 0.09373 -0.00561 0.08813 2.84818 R3 2.05625 0.00782 0.02584 0.00000 0.02584 2.08210 R4 2.06158 0.00781 0.02986 -0.00574 0.02412 2.08570 R5 2.76539 0.03487 0.09793 -0.00668 0.09124 2.85663 R6 2.05781 0.00786 0.02702 -0.00147 0.02555 2.08337 R7 2.05994 0.00747 0.02862 -0.00556 0.02306 2.08299 R8 2.57299 -0.02054 -0.04829 -0.00940 -0.05769 2.51530 R9 2.06564 -0.00232 -0.00940 0.00140 -0.00800 2.05765 R10 2.03865 0.00430 0.01256 0.00231 0.01487 2.05352 R11 2.04017 0.00543 0.01371 0.00596 0.01967 2.05984 R12 2.57212 -0.02045 -0.04853 -0.00866 -0.05719 2.51492 R13 2.03898 0.00426 0.01281 0.00179 0.01460 2.05358 R14 2.03986 0.00540 0.01348 0.00618 0.01965 2.05951 R15 2.06704 -0.00213 -0.00823 0.00072 -0.00751 2.05953 A1 2.04734 -0.01298 -0.03549 -0.04928 -0.08417 1.96317 A2 1.89115 0.00382 0.01536 0.00579 0.02180 1.91295 A3 1.88575 0.00326 0.01129 0.00259 0.01435 1.90010 A4 1.88910 0.00475 0.01382 0.02272 0.03662 1.92572 A5 1.88884 0.00491 0.01362 0.02252 0.03581 1.92465 A6 1.85246 -0.00311 -0.01851 -0.00045 -0.01987 1.83259 A7 2.04930 -0.01276 -0.03414 -0.04876 -0.08225 1.96706 A8 1.88671 0.00328 0.01205 0.00287 0.01554 1.90226 A9 1.88751 0.00364 0.01265 0.00688 0.02015 1.90766 A10 1.89017 0.00500 0.01466 0.02399 0.03847 1.92864 A11 1.88977 0.00473 0.01436 0.02158 0.03589 1.92566 A12 1.85079 -0.00326 -0.01974 -0.00297 -0.02359 1.82721 A13 2.14187 0.00774 0.03590 0.00859 0.04446 2.18633 A14 2.08020 -0.00554 -0.01088 -0.03272 -0.04363 2.03657 A15 2.06111 -0.00220 -0.02502 0.02410 -0.00095 2.06016 A16 2.10699 0.00229 0.00951 0.01040 0.01989 2.12688 A17 2.09699 0.00270 0.00196 0.02599 0.02792 2.12491 A18 2.07919 -0.00499 -0.01147 -0.03642 -0.04792 2.03128 A19 2.10764 0.00242 0.01000 0.01109 0.02105 2.12869 A20 2.09531 0.00240 0.00069 0.02469 0.02534 2.12065 A21 2.08023 -0.00482 -0.01069 -0.03583 -0.04656 2.03367 A22 2.14300 0.00773 0.03668 0.00738 0.04401 2.18701 A23 2.07733 -0.00579 -0.01298 -0.03230 -0.04534 2.03199 A24 2.06285 -0.00194 -0.02370 0.02488 0.00112 2.06396 D1 3.13943 -0.00017 -0.00163 -0.00623 -0.00781 3.13163 D2 -1.00054 0.00001 0.00364 -0.00699 -0.00320 -1.00374 D3 0.99610 -0.00028 -0.00700 -0.00551 -0.01238 0.98371 D4 -0.99973 -0.00008 0.00428 -0.00686 -0.00269 -1.00243 D5 1.14348 0.00010 0.00955 -0.00763 0.00191 1.14539 D6 3.14012 -0.00019 -0.00109 -0.00614 -0.00727 3.13285 D7 1.00021 -0.00010 -0.00392 -0.00310 -0.00713 0.99308 D8 -3.13976 0.00008 0.00135 -0.00386 -0.00252 3.14090 D9 -1.14312 -0.00021 -0.00928 -0.00238 -0.01171 -1.15483 D10 1.66886 0.00087 0.00578 0.03987 0.04576 1.71462 D11 -1.46939 0.00120 0.00864 0.05679 0.06535 -1.40404 D12 -0.47620 0.00124 -0.00092 0.04910 0.04886 -0.42735 D13 2.66873 0.00157 0.00194 0.06603 0.06845 2.73718 D14 -2.47669 -0.00007 0.00687 0.02640 0.03277 -2.44392 D15 0.66824 0.00026 0.00973 0.04333 0.05236 0.72060 D16 1.28657 0.00049 0.00309 0.03165 0.03475 1.32132 D17 -1.85199 0.00073 0.00513 0.04358 0.04860 -1.80339 D18 -0.85488 0.00121 -0.00085 0.04332 0.04317 -0.81171 D19 2.28975 0.00144 0.00120 0.05525 0.05702 2.34677 D20 -2.85444 0.00003 0.00759 0.02335 0.03041 -2.82403 D21 0.29018 0.00026 0.00963 0.03528 0.04426 0.33444 D22 -3.13789 0.00031 0.00274 0.01523 0.01806 -3.11983 D23 0.00751 0.00055 0.00562 0.02551 0.03122 0.03872 D24 0.00070 0.00007 0.00073 0.00334 0.00397 0.00467 D25 -3.13709 0.00031 0.00360 0.01362 0.01713 -3.11996 D26 -3.13792 0.00034 0.00310 0.01700 0.02024 -3.11768 D27 0.00036 0.00001 0.00027 0.00011 0.00024 0.00060 D28 0.00765 0.00064 0.00610 0.03096 0.03720 0.04485 D29 -3.13725 0.00030 0.00327 0.01407 0.01720 -3.12005 Item Value Threshold Converged? Maximum Force 0.044177 0.000450 NO RMS Force 0.009588 0.000300 NO Maximum Displacement 0.297614 0.001800 NO RMS Displacement 0.080983 0.001200 NO Predicted change in Energy=-7.457160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346353 1.089623 -0.057544 2 6 0 1.861089 1.360166 -0.170005 3 6 0 2.555324 1.358665 1.172813 4 6 0 2.852011 0.272972 1.883385 5 6 0 -0.650340 0.029592 -2.117700 6 6 0 -0.343051 1.105858 -1.397726 7 1 0 0.179680 0.124480 0.447111 8 1 0 2.311282 0.607737 -0.838300 9 1 0 2.815711 2.330231 1.589797 10 1 0 3.335632 0.337389 2.854376 11 1 0 -1.129476 0.105511 -3.090120 12 1 0 -0.585027 2.086613 -1.806820 13 1 0 -0.450349 -0.977037 -1.750998 14 1 0 2.636692 -0.730093 1.515084 15 1 0 -0.102083 1.843461 0.612380 16 1 0 2.022238 2.322174 -0.683404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542811 0.000000 3 C 2.542777 1.511663 0.000000 4 C 3.272988 2.525931 1.331039 0.000000 5 C 2.522163 3.445463 4.782279 5.323005 0.000000 6 C 1.507192 2.535784 3.882288 4.654869 1.330841 7 H 1.101798 2.175979 2.773723 3.037480 2.697443 8 H 2.168580 1.102470 2.160561 2.795000 3.277548 9 H 3.217230 2.224686 1.088860 2.078419 5.572430 10 H 4.240392 3.516707 2.116492 1.086675 6.379988 11 H 3.513269 4.364024 5.772412 6.373071 1.086708 12 H 2.218428 3.031562 4.389753 5.359117 2.081405 13 H 2.788118 3.647575 4.799818 5.067233 1.089848 14 H 3.321171 2.794686 2.118178 1.090022 4.957703 15 H 1.103705 2.167890 2.758791 3.578905 3.323258 16 H 2.172434 1.102273 2.158257 3.387648 3.802079 6 7 8 9 10 6 C 0.000000 7 H 2.154014 0.000000 8 H 2.758000 2.535655 0.000000 9 H 4.516875 3.622115 3.019451 0.000000 10 H 5.674823 3.974957 3.841645 2.416794 0.000000 11 H 2.117393 3.771771 4.142673 6.512718 7.438278 12 H 1.089859 3.084631 3.393186 4.812626 6.337042 13 H 2.115364 2.538102 3.312270 5.724166 6.104985 14 H 4.553465 2.812075 2.726554 3.066465 1.849794 15 H 2.154682 1.749742 3.075031 3.115415 4.371805 16 H 2.753955 3.082684 1.745517 2.407718 4.263832 11 12 13 14 15 11 H 0.000000 12 H 2.422406 0.000000 13 H 1.851046 3.067117 0.000000 14 H 6.007508 5.417412 4.500899 0.000000 15 H 4.217169 2.478889 3.696222 3.865093 0.000000 16 H 4.543035 2.848750 4.258900 3.811461 2.533962 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 0.472514 -0.193973 0.608697 2 6 0 -0.519872 -0.538161 -0.521334 3 6 0 -1.962881 -0.395696 -0.094068 4 6 0 -2.609771 0.757903 0.055613 5 6 0 2.704725 0.637626 -0.220145 6 6 0 1.909355 -0.350905 0.181512 7 1 0 0.288215 0.833096 0.962423 8 1 0 -0.309573 0.104977 -1.391730 9 1 0 -2.502625 -1.316743 0.120329 10 1 0 -3.644468 0.796745 0.385394 11 1 0 3.728594 0.459323 -0.537691 12 1 0 2.309287 -1.364712 0.187920 13 1 0 2.365949 1.673448 -0.228709 14 1 0 -2.134258 1.714469 -0.161219 15 1 0 0.259738 -0.838373 1.479122 16 1 0 -0.325283 -1.562999 -0.877492 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4320876 1.5298049 1.4509654 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4814423195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914447. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555890506 A.U. after 12 cycles Convg = 0.9892D-08 -V/T = 2.0058 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 -0.008966564 -0.001221821 0.004886480 2 6 0.008272040 0.000990009 -0.005541669 3 6 0.000745748 0.008460093 -0.002247155 4 6 0.002556024 -0.009268289 0.002698103 5 6 -0.002934225 -0.009131780 -0.002827232 6 6 -0.000390699 0.007556917 0.002626457 7 1 0.002607301 0.000814195 -0.002968362 8 1 -0.002319232 -0.000719500 0.003037040 9 1 -0.001518201 0.002000066 -0.000019419 10 1 -0.000482709 -0.000503661 -0.000393507 11 1 0.000489500 -0.000565028 0.000353660 12 1 0.001705763 0.001920042 0.000304323 13 1 -0.000126285 0.000624493 -0.001246029 14 1 0.000252477 0.000615185 0.001137095 15 1 0.001112874 -0.000500185 -0.002620807 16 1 -0.001003811 -0.001070736 0.002821022 ------------------------------------------------------------------- Cartesian Forces: Max 0.009268289 RMS 0.003578889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009941690 RMS 0.002200743 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.69D-03 DEPred=-7.46D-03 R= 1.30D+00 SS= 1.41D+00 RLast= 3.30D-01 DXNew= 8.4853D-01 9.9102D-01 Trust test= 1.30D+00 RLast= 3.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02060 0.02150 0.02151 0.02153 0.02154 Eigenvalues --- 0.02155 0.02156 0.02156 0.02158 0.05306 Eigenvalues --- 0.05334 0.06593 0.06642 0.10037 0.10086 Eigenvalues --- 0.13200 0.13221 0.15193 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16065 0.21524 0.21893 Eigenvalues --- 0.22009 0.22185 0.33721 0.33755 0.36982 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37898 0.40446 0.46411 0.46484 Eigenvalues --- 0.46504 0.50465 RFO step: Lambda=-1.15550504D-03 EMin= 2.06011590D-02 Quartic linear search produced a step of -0.03004. Iteration 1 RMS(Cart)= 0.02399942 RMS(Int)= 0.00027642 Iteration 2 RMS(Cart)= 0.00031330 RMS(Int)= 0.00002719 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91549 0.00637 -0.00350 0.02317 0.01967 2.93516 R2 2.84818 0.00128 -0.00265 0.01019 0.00754 2.85573 R3 2.08210 -0.00247 -0.00078 -0.00421 -0.00499 2.07711 R4 2.08570 -0.00238 -0.00072 -0.00397 -0.00469 2.08101 R5 2.85663 0.00175 -0.00274 0.01147 0.00873 2.86536 R6 2.08337 -0.00230 -0.00077 -0.00376 -0.00452 2.07884 R7 2.08299 -0.00239 -0.00069 -0.00409 -0.00478 2.07821 R8 2.51530 0.00982 0.00173 0.01589 0.01762 2.53292 R9 2.05765 0.00141 0.00024 0.00332 0.00356 2.06121 R10 2.05352 -0.00060 -0.00045 -0.00037 -0.00082 2.05270 R11 2.05984 -0.00100 -0.00059 -0.00112 -0.00172 2.05813 R12 2.51492 0.00994 0.00172 0.01614 0.01785 2.53278 R13 2.05358 -0.00057 -0.00044 -0.00031 -0.00075 2.05283 R14 2.05951 -0.00102 -0.00059 -0.00118 -0.00177 2.05774 R15 2.05953 0.00123 0.00023 0.00287 0.00310 2.06263 A1 1.96317 0.00198 0.00253 0.00016 0.00267 1.96583 A2 1.91295 -0.00158 -0.00065 -0.00863 -0.00930 1.90365 A3 1.90010 -0.00085 -0.00043 -0.00466 -0.00511 1.89499 A4 1.92572 -0.00027 -0.00110 0.00198 0.00088 1.92660 A5 1.92465 -0.00105 -0.00108 -0.00467 -0.00574 1.91891 A6 1.83259 0.00171 0.00060 0.01676 0.01738 1.84998 A7 1.96706 0.00250 0.00247 0.00236 0.00481 1.97187 A8 1.90226 -0.00138 -0.00047 -0.00568 -0.00615 1.89610 A9 1.90766 -0.00123 -0.00061 -0.00773 -0.00836 1.89930 A10 1.92864 -0.00055 -0.00116 0.00163 0.00049 1.92914 A11 1.92566 -0.00133 -0.00108 -0.00786 -0.00895 1.91672 A12 1.82721 0.00191 0.00071 0.01826 0.01900 1.84621 A13 2.18633 -0.00169 -0.00134 -0.00391 -0.00525 2.18108 A14 2.03657 -0.00071 0.00131 -0.00828 -0.00697 2.02960 A15 2.06016 0.00240 0.00003 0.01205 0.01207 2.07223 A16 2.12688 0.00011 -0.00060 0.00206 0.00142 2.12830 A17 2.12491 0.00078 -0.00084 0.00626 0.00537 2.13028 A18 2.03128 -0.00088 0.00144 -0.00806 -0.00667 2.02460 A19 2.12869 0.00015 -0.00063 0.00245 0.00172 2.13042 A20 2.12065 0.00081 -0.00076 0.00633 0.00548 2.12612 A21 2.03367 -0.00095 0.00140 -0.00834 -0.00703 2.02664 A22 2.18701 -0.00116 -0.00132 -0.00160 -0.00294 2.18407 A23 2.03199 -0.00124 0.00136 -0.01117 -0.00982 2.02218 A24 2.06396 0.00239 -0.00003 0.01258 0.01254 2.07650 D1 3.13163 -0.00061 0.00023 -0.01291 -0.01267 3.11896 D2 -1.00374 -0.00060 0.00010 -0.01331 -0.01322 -1.01696 D3 0.98371 0.00027 0.00037 0.00119 0.00155 0.98527 D4 -1.00243 -0.00072 0.00008 -0.01652 -0.01643 -1.01886 D5 1.14539 -0.00072 -0.00006 -0.01692 -0.01698 1.12841 D6 3.13285 0.00016 0.00022 -0.00243 -0.00221 3.13064 D7 0.99308 0.00001 0.00021 -0.00376 -0.00354 0.98954 D8 3.14090 0.00001 0.00008 -0.00416 -0.00409 3.13681 D9 -1.15483 0.00088 0.00035 0.01033 0.01068 -1.14415 D10 1.71462 0.00045 -0.00137 0.02550 0.02414 1.73877 D11 -1.40404 0.00064 -0.00196 0.03525 0.03326 -1.37078 D12 -0.42735 0.00128 -0.00147 0.03510 0.03364 -0.39371 D13 2.73718 0.00148 -0.00206 0.04484 0.04275 2.77993 D14 -2.44392 -0.00003 -0.00098 0.01628 0.01534 -2.42858 D15 0.72060 0.00016 -0.00157 0.02603 0.02445 0.74506 D16 1.32132 0.00073 -0.00104 0.03022 0.02919 1.35051 D17 -1.80339 0.00092 -0.00146 0.03930 0.03782 -1.76557 D18 -0.81171 0.00115 -0.00130 0.03470 0.03340 -0.77830 D19 2.34677 0.00134 -0.00171 0.04378 0.04203 2.38880 D20 -2.82403 -0.00007 -0.00091 0.01614 0.01526 -2.80877 D21 0.33444 0.00012 -0.00133 0.02521 0.02389 0.35833 D22 -3.11983 0.00032 -0.00054 0.01402 0.01350 -3.10633 D23 0.03872 -0.00014 -0.00094 -0.00475 -0.00567 0.03306 D24 0.00467 0.00010 -0.00012 0.00465 0.00451 0.00918 D25 -3.11996 -0.00036 -0.00051 -0.01412 -0.01466 -3.13462 D26 -3.11768 0.00035 -0.00061 0.01557 0.01499 -3.10269 D27 0.00060 0.00011 -0.00001 0.00538 0.00534 0.00594 D28 0.04485 -0.00027 -0.00112 -0.01002 -0.01111 0.03374 D29 -3.12005 -0.00051 -0.00052 -0.02022 -0.02076 -3.14081 Item Value Threshold Converged? Maximum Force 0.009942 0.000450 NO RMS Force 0.002201 0.000300 NO Maximum Displacement 0.092929 0.001800 NO RMS Displacement 0.024050 0.001200 NO Predicted change in Energy=-6.042736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340106 1.086822 -0.062065 2 6 0 1.866303 1.356045 -0.165676 3 6 0 2.558691 1.365292 1.183258 4 6 0 2.879778 0.272205 1.889405 5 6 0 -0.678959 0.026783 -2.123459 6 6 0 -0.347254 1.110295 -1.407675 7 1 0 0.178970 0.118970 0.433358 8 1 0 2.313465 0.596275 -0.823675 9 1 0 2.783516 2.346132 1.604129 10 1 0 3.347532 0.336855 2.867642 11 1 0 -1.141226 0.102441 -3.103590 12 1 0 -0.552961 2.099742 -1.820042 13 1 0 -0.495559 -0.981906 -1.756535 14 1 0 2.685868 -0.733243 1.518403 15 1 0 -0.105625 1.844931 0.600722 16 1 0 2.023040 2.319703 -0.671872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553221 0.000000 3 C 2.559394 1.516282 0.000000 4 C 3.304811 2.534798 1.340365 0.000000 5 C 2.532098 3.475372 4.817506 5.369164 0.000000 6 C 1.511185 2.550056 3.901599 4.689016 1.340289 7 H 1.099157 2.176302 2.789039 3.072119 2.698491 8 H 2.171367 1.100076 2.163169 2.790436 3.311852 9 H 3.214392 2.225705 1.090746 2.095668 5.591335 10 H 4.265003 3.526160 2.125347 1.086242 6.420270 11 H 3.523382 4.387265 5.801831 6.413057 1.086311 12 H 2.216767 3.023714 4.386525 5.374345 2.098832 13 H 2.801642 3.684460 4.845634 5.124312 1.088910 14 H 3.363498 2.805875 2.128931 1.089114 5.016260 15 H 1.101223 2.171377 2.769113 3.612036 3.324986 16 H 2.173506 1.099744 2.153911 3.389158 3.829541 6 7 8 9 10 6 C 0.000000 7 H 2.156163 0.000000 8 H 2.772129 2.522701 0.000000 9 H 4.516633 3.621410 3.029386 0.000000 10 H 5.703331 4.001624 3.842189 2.439626 0.000000 11 H 2.126568 3.775340 4.168546 6.526896 7.473922 12 H 1.091497 3.088202 3.386673 4.787246 6.347912 13 H 2.126266 2.542154 3.354326 5.755192 6.155607 14 H 4.600043 2.861490 2.718756 3.082116 1.844819 15 H 2.152146 1.757255 3.072466 3.099220 4.397444 16 H 2.760863 3.076581 1.754307 2.399834 4.267801 11 12 13 14 15 11 H 0.000000 12 H 2.445969 0.000000 13 H 1.845875 3.082837 0.000000 14 H 6.058699 5.446194 4.572584 0.000000 15 H 4.222638 2.474901 3.701313 3.909163 0.000000 16 H 4.565313 2.828861 4.291906 3.815380 2.525098 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 0.481593 -0.195442 0.607035 2 6 0 -0.527988 -0.530247 -0.524843 3 6 0 -1.973602 -0.399893 -0.086303 4 6 0 -2.633193 0.758847 0.050960 5 6 0 2.728480 0.641358 -0.207080 6 6 0 1.919289 -0.358026 0.170831 7 1 0 0.301386 0.830797 0.957044 8 1 0 -0.324450 0.126938 -1.383241 9 1 0 -2.491582 -1.329551 0.152780 10 1 0 -3.661129 0.797145 0.399962 11 1 0 3.745208 0.463461 -0.545738 12 1 0 2.295363 -1.382302 0.142646 13 1 0 2.401571 1.679983 -0.196496 14 1 0 -2.170821 1.717878 -0.178476 15 1 0 0.273746 -0.850447 1.467535 16 1 0 -0.336771 -1.553481 -0.879619 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4280693 1.5092130 1.4309325 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5741590609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914447. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556615628 A.U. after 11 cycles Convg = 0.5783D-08 -V/T = 2.0062 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 -0.004540144 -0.000567262 0.001777832 2 6 0.004212824 0.000664499 -0.002028909 3 6 0.000164215 -0.000671859 0.000726297 4 6 -0.000265997 0.000545920 -0.001447652 5 6 0.000583470 0.000698497 0.001421243 6 6 -0.000009571 -0.000871381 -0.000690241 7 1 0.001332804 0.000265983 -0.001592640 8 1 -0.001375807 -0.000472482 0.001814715 9 1 -0.001107351 -0.000076570 0.000347482 10 1 0.000161726 0.000209024 -0.000294178 11 1 -0.000248589 0.000220707 0.000372884 12 1 0.000869117 -0.000039353 -0.000270400 13 1 -0.000231791 0.000622506 0.000143327 14 1 0.000164502 0.000647535 -0.000160356 15 1 0.000356083 -0.000515772 -0.000933605 16 1 -0.000065491 -0.000659991 0.000814202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004540144 RMS 0.001204493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002306563 RMS 0.000709334 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 Update second derivatives using D2CorX and points 2 3 4 DE= -7.25D-04 DEPred=-6.04D-04 R= 1.20D+00 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.4270D+00 3.8758D-01 Trust test= 1.20D+00 RLast= 1.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01271 0.02146 0.02150 0.02152 0.02153 Eigenvalues --- 0.02155 0.02156 0.02158 0.02290 0.05325 Eigenvalues --- 0.05362 0.06146 0.06623 0.09957 0.10075 Eigenvalues --- 0.13178 0.13220 0.15795 0.15944 0.15998 Eigenvalues --- 0.16000 0.16000 0.16066 0.21233 0.21917 Eigenvalues --- 0.21987 0.22178 0.33722 0.33814 0.36139 Eigenvalues --- 0.37114 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37259 0.41510 0.46405 0.46490 Eigenvalues --- 0.46571 0.65289 RFO step: Lambda=-5.58823835D-04 EMin= 1.27125837D-02 Quartic linear search produced a step of 0.30176. Iteration 1 RMS(Cart)= 0.04382015 RMS(Int)= 0.00096909 Iteration 2 RMS(Cart)= 0.00147554 RMS(Int)= 0.00002717 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93516 0.00191 0.00594 0.01396 0.01989 2.95506 R2 2.85573 -0.00130 0.00228 0.00154 0.00382 2.85955 R3 2.07711 -0.00115 -0.00151 -0.00373 -0.00524 2.07187 R4 2.08101 -0.00106 -0.00142 -0.00338 -0.00480 2.07621 R5 2.86536 -0.00114 0.00263 0.00235 0.00499 2.87034 R6 2.07884 -0.00132 -0.00137 -0.00426 -0.00563 2.07321 R7 2.07821 -0.00096 -0.00144 -0.00309 -0.00453 2.07368 R8 2.53292 -0.00213 0.00532 -0.00551 -0.00019 2.53273 R9 2.06121 -0.00016 0.00108 -0.00042 0.00066 2.06187 R10 2.05270 -0.00018 -0.00025 -0.00016 -0.00040 2.05230 R11 2.05813 -0.00057 -0.00052 -0.00152 -0.00204 2.05609 R12 2.53278 -0.00231 0.00539 -0.00594 -0.00055 2.53223 R13 2.05283 -0.00022 -0.00023 -0.00026 -0.00049 2.05234 R14 2.05774 -0.00057 -0.00054 -0.00151 -0.00205 2.05569 R15 2.06263 -0.00010 0.00093 -0.00021 0.00072 2.06335 A1 1.96583 -0.00002 0.00080 -0.00488 -0.00410 1.96173 A2 1.90365 -0.00034 -0.00281 -0.00454 -0.00734 1.89631 A3 1.89499 -0.00019 -0.00154 -0.00299 -0.00455 1.89044 A4 1.92660 0.00006 0.00027 0.00161 0.00184 1.92844 A5 1.91891 -0.00011 -0.00173 -0.00158 -0.00336 1.91555 A6 1.84998 0.00063 0.00525 0.01339 0.01864 1.86862 A7 1.97187 0.00000 0.00145 -0.00451 -0.00310 1.96877 A8 1.89610 -0.00027 -0.00186 -0.00334 -0.00519 1.89091 A9 1.89930 -0.00022 -0.00252 -0.00375 -0.00631 1.89299 A10 1.92914 -0.00001 0.00015 0.00092 0.00105 1.93019 A11 1.91672 -0.00014 -0.00270 -0.00269 -0.00544 1.91127 A12 1.84621 0.00068 0.00573 0.01456 0.02031 1.86652 A13 2.18108 -0.00092 -0.00158 -0.00445 -0.00604 2.17504 A14 2.02960 0.00032 -0.00210 -0.00104 -0.00315 2.02645 A15 2.07223 0.00061 0.00364 0.00550 0.00914 2.08137 A16 2.12830 -0.00009 0.00043 0.00031 0.00068 2.12898 A17 2.13028 -0.00029 0.00162 -0.00057 0.00100 2.13128 A18 2.02460 0.00037 -0.00201 0.00030 -0.00177 2.02284 A19 2.13042 -0.00015 0.00052 -0.00006 0.00037 2.13078 A20 2.12612 -0.00020 0.00165 0.00010 0.00166 2.12778 A21 2.02664 0.00034 -0.00212 0.00008 -0.00213 2.02450 A22 2.18407 -0.00080 -0.00089 -0.00329 -0.00418 2.17989 A23 2.02218 0.00027 -0.00296 -0.00183 -0.00479 2.01738 A24 2.07650 0.00053 0.00378 0.00523 0.00901 2.08551 D1 3.11896 -0.00020 -0.00382 -0.01080 -0.01462 3.10434 D2 -1.01696 -0.00041 -0.00399 -0.01510 -0.01909 -1.03605 D3 0.98527 0.00014 0.00047 -0.00166 -0.00120 0.98406 D4 -1.01886 -0.00037 -0.00496 -0.01533 -0.02027 -1.03913 D5 1.12841 -0.00058 -0.00512 -0.01963 -0.02473 1.10367 D6 3.13064 -0.00004 -0.00067 -0.00618 -0.00685 3.12379 D7 0.98954 0.00009 -0.00107 -0.00350 -0.00457 0.98497 D8 3.13681 -0.00012 -0.00123 -0.00780 -0.00904 3.12777 D9 -1.14415 0.00042 0.00322 0.00565 0.00885 -1.13530 D10 1.73877 0.00064 0.00729 0.04468 0.05196 1.79073 D11 -1.37078 0.00053 0.01004 0.04039 0.05041 -1.32037 D12 -0.39371 0.00104 0.01015 0.05279 0.06295 -0.33076 D13 2.77993 0.00093 0.01290 0.04849 0.06139 2.84132 D14 -2.42858 0.00031 0.00463 0.03644 0.04108 -2.38750 D15 0.74506 0.00020 0.00738 0.03215 0.03953 0.78458 D16 1.35051 0.00076 0.00881 0.05051 0.05931 1.40982 D17 -1.76557 0.00072 0.01141 0.04990 0.06129 -1.70428 D18 -0.77830 0.00111 0.01008 0.05734 0.06743 -0.71087 D19 2.38880 0.00107 0.01268 0.05674 0.06941 2.45821 D20 -2.80877 0.00037 0.00461 0.04066 0.04528 -2.76348 D21 0.35833 0.00033 0.00721 0.04005 0.04726 0.40560 D22 -3.10633 -0.00026 0.00407 -0.01281 -0.00872 -3.11505 D23 0.03306 0.00017 -0.00171 0.01020 0.00850 0.04156 D24 0.00918 -0.00022 0.00136 -0.01228 -0.01093 -0.00175 D25 -3.13462 0.00021 -0.00442 0.01073 0.00629 -3.12833 D26 -3.10269 -0.00039 0.00452 -0.02017 -0.01564 -3.11833 D27 0.00594 -0.00028 0.00161 -0.01588 -0.01427 -0.00833 D28 0.03374 0.00018 -0.00335 0.01004 0.00669 0.04044 D29 -3.14081 0.00028 -0.00627 0.01433 0.00806 -3.13275 Item Value Threshold Converged? Maximum Force 0.002307 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.173569 0.001800 NO RMS Displacement 0.043962 0.001200 NO Predicted change in Energy=-3.241942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334854 1.080130 -0.071071 2 6 0 1.872900 1.348762 -0.158030 3 6 0 2.544745 1.369725 1.204065 4 6 0 2.908650 0.277629 1.890513 5 6 0 -0.706544 0.030242 -2.125043 6 6 0 -0.333751 1.112364 -1.428172 7 1 0 0.175310 0.109136 0.412431 8 1 0 2.322120 0.579216 -0.798046 9 1 0 2.708914 2.354900 1.643346 10 1 0 3.365253 0.341907 2.873793 11 1 0 -1.164905 0.105972 -3.106716 12 1 0 -0.484695 2.105516 -1.856034 13 1 0 -0.581995 -0.976968 -1.733406 14 1 0 2.777717 -0.726307 1.492024 15 1 0 -0.112421 1.842558 0.581430 16 1 0 2.029533 2.312560 -0.658755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563748 0.000000 3 C 2.567772 1.518920 0.000000 4 C 3.334103 2.533107 1.340265 0.000000 5 C 2.530925 3.501595 4.842320 5.408838 0.000000 6 C 1.513207 2.557040 3.909046 4.714193 1.339998 7 H 1.096385 2.178053 2.798213 3.111956 2.687502 8 H 2.174542 1.097097 2.164004 2.768270 3.351880 9 H 3.193810 2.226249 1.091095 2.101438 5.591971 10 H 4.289582 3.526021 2.125473 1.086029 6.454846 11 H 3.523266 4.412203 5.825926 6.449466 1.086053 12 H 2.215664 3.002357 4.368421 5.375181 2.104363 13 H 2.799219 3.730596 4.890012 5.185693 1.087826 14 H 3.416732 2.801300 2.128508 1.088037 5.078938 15 H 1.098685 2.175347 2.769797 3.645487 3.310962 16 H 2.176279 1.097345 2.150461 3.378248 3.852933 6 7 8 9 10 6 C 0.000000 7 H 2.157181 0.000000 8 H 2.781179 2.508989 0.000000 9 H 4.498435 3.602466 3.043527 0.000000 10 H 5.725656 4.035868 3.824505 2.448861 0.000000 11 H 2.126300 3.765711 4.208712 6.528953 7.506296 12 H 1.091879 3.093068 3.365582 4.744153 6.348518 13 H 2.126054 2.521458 3.424981 5.773550 6.208582 14 H 4.646448 2.938708 2.675140 3.085687 1.842706 15 H 2.149574 1.765249 3.070175 3.057791 4.427313 16 H 2.759997 3.072566 1.763375 2.400629 4.259873 11 12 13 14 15 11 H 0.000000 12 H 2.454601 0.000000 13 H 1.843508 3.086457 0.000000 14 H 6.114357 5.465532 4.664107 0.000000 15 H 4.210211 2.479710 3.678138 3.972549 0.000000 16 H 4.589769 2.792433 4.335430 3.797412 2.519311 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 0.492967 -0.193091 0.602295 2 6 0 -0.538323 -0.519033 -0.527091 3 6 0 -1.979028 -0.400490 -0.060792 4 6 0 -2.654306 0.752830 0.040019 5 6 0 2.748543 0.639692 -0.187912 6 6 0 1.924545 -0.363945 0.142746 7 1 0 0.320929 0.832778 0.948783 8 1 0 -0.349525 0.154865 -1.371981 9 1 0 -2.467701 -1.331658 0.230092 10 1 0 -3.677514 0.790533 0.402070 11 1 0 3.763139 0.463277 -0.532851 12 1 0 2.272926 -1.395334 0.058674 13 1 0 2.445284 1.681600 -0.111579 14 1 0 -2.216753 1.706373 -0.248301 15 1 0 0.294366 -0.858512 1.453696 16 1 0 -0.351545 -1.539699 -0.884190 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5628914 1.4933554 1.4162025 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1913013452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914447. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557091776 A.U. after 11 cycles Convg = 0.9585D-08 -V/T = 2.0062 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 0.000843154 0.001085742 -0.002201783 2 6 -0.000707867 0.000535323 0.002453606 3 6 -0.001377062 -0.001659978 -0.001626285 4 6 0.001173725 0.001658544 -0.000905398 5 6 -0.001045580 0.001598817 0.000951942 6 6 0.001391787 -0.001312272 0.001482520 7 1 0.000115925 -0.000343964 -0.000188524 8 1 -0.000272565 -0.000472961 0.000387774 9 1 -0.000968319 -0.000701306 0.000657121 10 1 -0.000160695 0.000298443 0.000132134 11 1 0.000189191 0.000328692 -0.000126884 12 1 0.000500042 -0.000678778 -0.000624435 13 1 0.000413874 0.000131258 0.000407939 14 1 -0.000363025 0.000155212 -0.000499149 15 1 -0.000477426 -0.000403448 0.000745724 16 1 0.000744841 -0.000219326 -0.001046300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453606 RMS 0.000951722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002769519 RMS 0.000747731 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 2 3 4 5 DE= -4.76D-04 DEPred=-3.24D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 2.04D-01 DXNew= 1.4270D+00 6.1208D-01 Trust test= 1.47D+00 RLast= 2.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00419 0.02146 0.02151 0.02152 0.02153 Eigenvalues --- 0.02156 0.02157 0.02176 0.02473 0.05413 Eigenvalues --- 0.05433 0.06659 0.07005 0.09994 0.10033 Eigenvalues --- 0.13156 0.13276 0.15870 0.15962 0.15998 Eigenvalues --- 0.16000 0.16000 0.16797 0.21738 0.21986 Eigenvalues --- 0.22140 0.22435 0.33722 0.33872 0.37074 Eigenvalues --- 0.37191 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37236 0.38263 0.45198 0.46397 0.46485 Eigenvalues --- 0.48131 0.75874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.79119930D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97852 -0.97852 Iteration 1 RMS(Cart)= 0.09156492 RMS(Int)= 0.00435618 Iteration 2 RMS(Cart)= 0.00624695 RMS(Int)= 0.00005559 Iteration 3 RMS(Cart)= 0.00001907 RMS(Int)= 0.00005480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95506 -0.00193 0.01947 0.00876 0.02822 2.98328 R2 2.85955 -0.00252 0.00374 -0.00155 0.00219 2.86174 R3 2.07187 0.00021 -0.00513 -0.00086 -0.00599 2.06588 R4 2.07621 0.00036 -0.00469 0.00004 -0.00465 2.07156 R5 2.87034 -0.00277 0.00488 -0.00169 0.00319 2.87354 R6 2.07321 -0.00001 -0.00551 -0.00157 -0.00708 2.06613 R7 2.07368 0.00039 -0.00444 0.00009 -0.00434 2.06934 R8 2.53273 -0.00220 -0.00018 0.00087 0.00069 2.53342 R9 2.06187 -0.00051 0.00065 -0.00081 -0.00016 2.06171 R10 2.05230 0.00007 -0.00039 0.00040 0.00000 2.05230 R11 2.05609 0.00008 -0.00199 0.00014 -0.00185 2.05424 R12 2.53223 -0.00218 -0.00054 0.00116 0.00062 2.53285 R13 2.05234 0.00006 -0.00048 0.00039 -0.00009 2.05226 R14 2.05569 0.00007 -0.00200 0.00005 -0.00195 2.05374 R15 2.06335 -0.00044 0.00071 -0.00071 -0.00001 2.06334 A1 1.96173 -0.00039 -0.00402 -0.00350 -0.00761 1.95412 A2 1.89631 0.00034 -0.00719 -0.00093 -0.00813 1.88817 A3 1.89044 0.00006 -0.00445 -0.00143 -0.00593 1.88450 A4 1.92844 -0.00006 0.00180 -0.00032 0.00137 1.92981 A5 1.91555 0.00029 -0.00328 0.00166 -0.00173 1.91382 A6 1.86862 -0.00023 0.01824 0.00490 0.02314 1.89176 A7 1.96877 -0.00085 -0.00303 -0.00609 -0.00923 1.95954 A8 1.89091 0.00044 -0.00508 0.00010 -0.00500 1.88591 A9 1.89299 0.00016 -0.00618 -0.00197 -0.00823 1.88476 A10 1.93019 0.00002 0.00103 -0.00097 -0.00002 1.93017 A11 1.91127 0.00055 -0.00533 0.00358 -0.00190 1.90937 A12 1.86652 -0.00029 0.01988 0.00594 0.02584 1.89236 A13 2.17504 0.00013 -0.00591 -0.00012 -0.00603 2.16901 A14 2.02645 0.00037 -0.00308 -0.00140 -0.00449 2.02197 A15 2.08137 -0.00050 0.00894 0.00139 0.01032 2.09169 A16 2.12898 0.00001 0.00067 0.00192 0.00251 2.13148 A17 2.13128 -0.00065 0.00097 -0.00293 -0.00203 2.12925 A18 2.02284 0.00063 -0.00173 0.00142 -0.00039 2.02245 A19 2.13078 -0.00007 0.00036 0.00124 0.00144 2.13223 A20 2.12778 -0.00053 0.00162 -0.00163 -0.00017 2.12761 A21 2.02450 0.00061 -0.00209 0.00106 -0.00119 2.02331 A22 2.17989 0.00008 -0.00409 0.00088 -0.00321 2.17668 A23 2.01738 0.00055 -0.00469 -0.00123 -0.00591 2.01147 A24 2.08551 -0.00062 0.00882 0.00031 0.00912 2.09464 D1 3.10434 0.00016 -0.01431 -0.00831 -0.02260 3.08173 D2 -1.03605 -0.00007 -0.01868 -0.01352 -0.03218 -1.06823 D3 0.98406 -0.00009 -0.00118 -0.00751 -0.00874 0.97533 D4 -1.03913 0.00006 -0.01983 -0.01170 -0.03148 -1.07060 D5 1.10367 -0.00017 -0.02420 -0.01691 -0.04105 1.06262 D6 3.12379 -0.00019 -0.00670 -0.01090 -0.01761 3.10618 D7 0.98497 0.00001 -0.00447 -0.00717 -0.01166 0.97332 D8 3.12777 -0.00022 -0.00884 -0.01238 -0.02123 3.10654 D9 -1.13530 -0.00024 0.00866 -0.00637 0.00221 -1.13309 D10 1.79073 0.00058 0.05085 0.05959 0.11042 1.90114 D11 -1.32037 0.00052 0.04933 0.06117 0.11048 -1.20989 D12 -0.33076 0.00046 0.06160 0.06343 0.12505 -0.20571 D13 2.84132 0.00040 0.06008 0.06501 0.12511 2.96644 D14 -2.38750 0.00060 0.04020 0.05660 0.09679 -2.29071 D15 0.78458 0.00054 0.03868 0.05818 0.09686 0.88144 D16 1.40982 0.00075 0.05804 0.07795 0.13599 1.54581 D17 -1.70428 0.00075 0.05998 0.08342 0.14337 -1.56091 D18 -0.71087 0.00077 0.06598 0.08278 0.14879 -0.56208 D19 2.45821 0.00076 0.06792 0.08825 0.15617 2.61438 D20 -2.76348 0.00078 0.04431 0.07391 0.11825 -2.64523 D21 0.40560 0.00077 0.04625 0.07939 0.12563 0.53123 D22 -3.11505 0.00015 -0.00854 0.02339 0.01488 -3.10018 D23 0.04156 -0.00010 0.00832 -0.01108 -0.00274 0.03882 D24 -0.00175 0.00016 -0.01070 0.01771 0.00699 0.00524 D25 -3.12833 -0.00008 0.00616 -0.01676 -0.01063 -3.13895 D26 -3.11833 0.00014 -0.01530 0.02446 0.00915 -3.10917 D27 -0.00833 0.00022 -0.01396 0.02280 0.00883 0.00050 D28 0.04044 -0.00022 0.00655 -0.02394 -0.01739 0.02304 D29 -3.13275 -0.00013 0.00789 -0.02560 -0.01772 3.13272 Item Value Threshold Converged? Maximum Force 0.002770 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.371214 0.001800 NO RMS Displacement 0.092076 0.001200 NO Predicted change in Energy=-4.484077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326710 1.068697 -0.086713 2 6 0 1.882392 1.330942 -0.144355 3 6 0 2.511820 1.370716 1.239297 4 6 0 2.981597 0.294594 1.886258 5 6 0 -0.776823 0.044785 -2.120284 6 6 0 -0.306480 1.113158 -1.461630 7 1 0 0.162082 0.094230 0.380657 8 1 0 2.336641 0.542810 -0.750920 9 1 0 2.538658 2.348886 1.721755 10 1 0 3.390590 0.357341 2.890375 11 1 0 -1.196950 0.120029 -3.118904 12 1 0 -0.338663 2.099957 -1.927873 13 1 0 -0.752528 -0.952423 -1.688882 14 1 0 2.974155 -0.695719 1.438020 15 1 0 -0.122715 1.838582 0.551252 16 1 0 2.045202 2.290758 -0.645725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578684 0.000000 3 C 2.573757 1.520609 0.000000 4 C 3.397099 2.530940 1.340630 0.000000 5 C 2.530137 3.553860 4.884675 5.499137 0.000000 6 C 1.514365 2.563943 3.912053 4.763387 1.340324 7 H 1.093217 2.182787 2.808549 3.202600 2.671833 8 H 2.181181 1.093350 2.162656 2.726223 3.437564 9 H 3.130839 2.224694 1.091010 2.107931 5.573380 10 H 4.330871 3.525924 2.127258 1.086031 6.524701 11 H 3.523591 4.449337 5.857739 6.522452 1.086007 12 H 2.212710 2.950493 4.322963 5.369456 2.110151 13 H 2.795823 3.813414 4.962578 5.317929 1.086794 14 H 3.528023 2.793423 2.126829 1.087057 5.222999 15 H 1.096222 2.182206 2.762803 3.715224 3.283697 16 H 2.181546 1.095046 2.148840 3.357446 3.896479 6 7 8 9 10 6 C 0.000000 7 H 2.156799 0.000000 8 H 2.795799 2.492066 0.000000 9 H 4.444747 3.539792 3.068688 0.000000 10 H 5.760168 4.097703 3.795292 2.461242 0.000000 11 H 2.127393 3.754272 4.274618 6.508038 7.563946 12 H 1.091875 3.098870 3.311673 4.654109 6.337156 13 H 2.125377 2.492988 3.557872 5.776071 6.312725 14 H 4.737359 3.106411 2.594579 3.088654 1.841654 15 H 2.147487 1.775661 3.069708 2.951846 4.473129 16 H 2.753698 3.069908 1.775197 2.419057 4.248784 11 12 13 14 15 11 H 0.000000 12 H 2.464817 0.000000 13 H 1.841909 3.089567 0.000000 14 H 6.231302 5.488152 4.871507 0.000000 15 H 4.192547 2.502201 3.633810 4.098737 0.000000 16 H 4.619549 2.713508 4.408366 3.758190 2.517356 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 0.513817 -0.189233 0.590967 2 6 0 -0.556247 -0.494044 -0.528986 3 6 0 -1.980987 -0.396998 -0.006538 4 6 0 -2.703940 0.731879 0.009702 5 6 0 2.792209 0.631816 -0.141426 6 6 0 1.929888 -0.368929 0.085247 7 1 0 0.358270 0.834373 0.941905 8 1 0 -0.398595 0.211430 -1.349271 9 1 0 -2.400965 -1.316651 0.403535 10 1 0 -3.706310 0.769801 0.425970 11 1 0 3.790115 0.457652 -0.532912 12 1 0 2.222400 -1.399871 -0.124007 13 1 0 2.530543 1.669468 0.048130 14 1 0 -2.321093 1.666882 -0.391410 15 1 0 0.331658 -0.873246 1.428014 16 1 0 -0.374464 -1.506781 -0.903745 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9112469 1.4615592 1.3901179 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5841455029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914454. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557696506 A.U. after 12 cycles Convg = 0.2866D-08 -V/T = 2.0062 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 0.008052034 0.003023116 -0.006743044 2 6 -0.007538866 0.000046255 0.007962420 3 6 -0.002124599 -0.003285821 -0.004209460 4 6 0.000051851 0.002967941 0.000243354 5 6 0.000794925 0.002720496 -0.000435853 6 6 0.001778484 -0.002508430 0.003275641 7 1 -0.001363940 -0.000941360 0.001593670 8 1 0.001123955 -0.000568663 -0.001497111 9 1 -0.000534073 -0.000983391 0.000999771 10 1 0.000236577 0.000497968 0.000000616 11 1 -0.000351467 0.000554671 0.000039363 12 1 -0.000398182 -0.000953026 -0.000918480 13 1 -0.000043684 -0.000285412 0.001017608 14 1 -0.000054216 -0.000277996 -0.000964723 15 1 -0.001436964 -0.000257680 0.002502887 16 1 0.001808164 0.000251332 -0.002866659 ------------------------------------------------------------------- Cartesian Forces: Max 0.008052034 RMS 0.002685135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007123625 RMS 0.001451882 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.05D-04 DEPred=-4.48D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 4.46D-01 DXNew= 1.4270D+00 1.3381D+00 Trust test= 1.35D+00 RLast= 4.46D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.02146 0.02151 0.02151 0.02153 Eigenvalues --- 0.02157 0.02163 0.02186 0.02793 0.05511 Eigenvalues --- 0.05525 0.06713 0.07525 0.09875 0.10005 Eigenvalues --- 0.13081 0.13199 0.15846 0.15990 0.16000 Eigenvalues --- 0.16000 0.16012 0.16772 0.21768 0.22007 Eigenvalues --- 0.22163 0.22686 0.33723 0.33895 0.37069 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37253 0.38804 0.45879 0.46403 0.46479 Eigenvalues --- 0.50907 0.75888 RFO step: Lambda=-6.39641403D-04 EMin= 2.10696867D-03 Quartic linear search produced a step of 0.40037. Iteration 1 RMS(Cart)= 0.09222873 RMS(Int)= 0.00423229 Iteration 2 RMS(Cart)= 0.00643079 RMS(Int)= 0.00003891 Iteration 3 RMS(Cart)= 0.00001709 RMS(Int)= 0.00003798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98328 -0.00712 0.01130 -0.00200 0.00930 2.99258 R2 2.86174 -0.00347 0.00088 -0.00451 -0.00363 2.85811 R3 2.06588 0.00173 -0.00240 0.00119 -0.00121 2.06467 R4 2.07156 0.00186 -0.00186 0.00199 0.00013 2.07169 R5 2.87354 -0.00462 0.00128 -0.00660 -0.00533 2.86821 R6 2.06613 0.00171 -0.00283 0.00119 -0.00165 2.06449 R7 2.06934 0.00180 -0.00174 0.00185 0.00011 2.06945 R8 2.53342 -0.00283 0.00028 0.00109 0.00136 2.53478 R9 2.06171 -0.00045 -0.00006 0.00037 0.00030 2.06201 R10 2.05230 0.00012 0.00000 -0.00023 -0.00023 2.05207 R11 2.05424 0.00065 -0.00074 0.00046 -0.00028 2.05396 R12 2.53285 -0.00283 0.00025 0.00104 0.00129 2.53414 R13 2.05226 0.00014 -0.00003 -0.00016 -0.00020 2.05206 R14 2.05374 0.00067 -0.00078 0.00047 -0.00031 2.05344 R15 2.06334 -0.00046 0.00000 0.00013 0.00013 2.06347 A1 1.95412 -0.00044 -0.00305 0.00085 -0.00222 1.95189 A2 1.88817 0.00090 -0.00326 0.00109 -0.00218 1.88600 A3 1.88450 0.00033 -0.00237 0.00023 -0.00216 1.88235 A4 1.92981 -0.00018 0.00055 -0.00094 -0.00043 1.92938 A5 1.91382 0.00057 -0.00069 0.00258 0.00186 1.91568 A6 1.89176 -0.00120 0.00927 -0.00398 0.00529 1.89704 A7 1.95954 -0.00121 -0.00370 -0.00225 -0.00599 1.95355 A8 1.88591 0.00102 -0.00200 0.00249 0.00047 1.88638 A9 1.88476 0.00055 -0.00329 -0.00013 -0.00344 1.88132 A10 1.93017 0.00002 -0.00001 -0.00135 -0.00140 1.92877 A11 1.90937 0.00095 -0.00076 0.00404 0.00322 1.91259 A12 1.89236 -0.00134 0.01034 -0.00287 0.00748 1.89984 A13 2.16901 0.00125 -0.00242 0.00219 -0.00023 2.16878 A14 2.02197 0.00036 -0.00180 -0.00038 -0.00218 2.01978 A15 2.09169 -0.00161 0.00413 -0.00171 0.00242 2.09410 A16 2.13148 -0.00012 0.00100 0.00005 0.00097 2.13246 A17 2.12925 -0.00068 -0.00081 -0.00234 -0.00323 2.12602 A18 2.02245 0.00080 -0.00016 0.00234 0.00211 2.02456 A19 2.13223 -0.00017 0.00058 -0.00030 0.00014 2.13236 A20 2.12761 -0.00065 -0.00007 -0.00171 -0.00193 2.12568 A21 2.02331 0.00083 -0.00048 0.00230 0.00168 2.02499 A22 2.17668 0.00080 -0.00129 0.00149 0.00019 2.17687 A23 2.01147 0.00093 -0.00237 0.00161 -0.00076 2.01071 A24 2.09464 -0.00172 0.00365 -0.00288 0.00077 2.09540 D1 3.08173 0.00045 -0.00905 -0.00520 -0.01425 3.06749 D2 -1.06823 0.00040 -0.01288 -0.00664 -0.01951 -1.08774 D3 0.97533 -0.00035 -0.00350 -0.00876 -0.01228 0.96305 D4 -1.07060 0.00056 -0.01260 -0.00510 -0.01768 -1.08828 D5 1.06262 0.00051 -0.01643 -0.00653 -0.02294 1.03968 D6 3.10618 -0.00024 -0.00705 -0.00866 -0.01571 3.09046 D7 0.97332 -0.00021 -0.00467 -0.00909 -0.01376 0.95956 D8 3.10654 -0.00026 -0.00850 -0.01052 -0.01902 3.08752 D9 -1.13309 -0.00101 0.00089 -0.01265 -0.01179 -1.14488 D10 1.90114 0.00046 0.04421 0.05525 0.09946 2.00060 D11 -1.20989 0.00025 0.04423 0.04658 0.09081 -1.11909 D12 -0.20571 -0.00027 0.05007 0.05395 0.10402 -0.10169 D13 2.96644 -0.00048 0.05009 0.04527 0.09537 3.06181 D14 -2.29071 0.00097 0.03875 0.05782 0.09657 -2.19414 D15 0.88144 0.00076 0.03878 0.04914 0.08792 0.96935 D16 1.54581 0.00081 0.05444 0.08344 0.13790 1.68371 D17 -1.56091 0.00068 0.05740 0.08024 0.13764 -1.42327 D18 -0.56208 0.00032 0.05957 0.08274 0.14232 -0.41976 D19 2.61438 0.00018 0.06252 0.07955 0.14207 2.75645 D20 -2.64523 0.00137 0.04734 0.08457 0.13191 -2.51333 D21 0.53123 0.00123 0.05030 0.08137 0.13165 0.66288 D22 -3.10018 -0.00036 0.00596 -0.01705 -0.01109 -3.11126 D23 0.03882 0.00016 -0.00110 0.01160 0.01051 0.04933 D24 0.00524 -0.00018 0.00280 -0.01370 -0.01091 -0.00567 D25 -3.13895 0.00034 -0.00425 0.01494 0.01068 -3.12827 D26 -3.10917 -0.00050 0.00367 -0.02737 -0.02371 -3.13288 D27 0.00050 -0.00023 0.00354 -0.01823 -0.01469 -0.01419 D28 0.02304 0.00021 -0.00696 0.01192 0.00495 0.02800 D29 3.13272 0.00048 -0.00709 0.02106 0.01397 -3.13650 Item Value Threshold Converged? Maximum Force 0.007124 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.382129 0.001800 NO RMS Displacement 0.092973 0.001200 NO Predicted change in Energy=-4.283236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323031 1.057276 -0.106445 2 6 0 1.886615 1.307498 -0.126528 3 6 0 2.470340 1.359806 1.273550 4 6 0 3.047963 0.318073 1.890287 5 6 0 -0.833386 0.065036 -2.125024 6 6 0 -0.272680 1.108043 -1.495704 7 1 0 0.141846 0.082731 0.353073 8 1 0 2.350938 0.505534 -0.705120 9 1 0 2.367831 2.313305 1.794114 10 1 0 3.430332 0.385779 2.904390 11 1 0 -1.242161 0.146336 -3.127759 12 1 0 -0.203755 2.076117 -1.996127 13 1 0 -0.920838 -0.909363 -1.652088 14 1 0 3.176369 -0.641253 1.395739 15 1 0 -0.133225 1.831864 0.521008 16 1 0 2.066465 2.260560 -0.635038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583607 0.000000 3 C 2.570379 1.517791 0.000000 4 C 3.458124 2.528880 1.341350 0.000000 5 C 2.529130 3.596680 4.913384 5.590315 0.000000 6 C 1.512444 2.564563 3.905933 4.807875 1.341007 7 H 1.092576 2.185015 2.810708 3.296047 2.663148 8 H 2.185232 1.092479 2.158511 2.693904 3.514269 9 H 3.061199 2.220828 1.091171 2.110161 5.537341 10 H 4.378511 3.524073 2.128368 1.085908 6.601301 11 H 3.522496 4.488311 5.884446 6.604199 1.085903 12 H 2.210529 2.907891 4.284236 5.363638 2.111279 13 H 2.793544 3.888907 5.020814 5.459524 1.086632 14 H 3.644598 2.788976 2.125475 1.086909 5.382634 15 H 1.096291 2.184952 2.750947 3.779742 3.257820 16 H 2.183315 1.095106 2.148764 3.333746 3.930587 6 7 8 9 10 6 C 0.000000 7 H 2.154315 0.000000 8 H 2.805604 2.485683 0.000000 9 H 4.387237 3.465121 3.084556 0.000000 10 H 5.796101 4.173152 3.769349 2.465152 0.000000 11 H 2.127999 3.746427 4.348398 6.477085 7.633895 12 H 1.091944 3.100286 3.264949 4.586419 6.330790 13 H 2.124734 2.476736 3.688252 5.751281 6.432073 14 H 4.828707 3.289321 2.531810 3.088988 1.842640 15 H 2.147205 1.778576 3.071417 2.847431 4.524446 16 H 2.746022 3.069766 1.779312 2.448343 4.231134 11 12 13 14 15 11 H 0.000000 12 H 2.466361 0.000000 13 H 1.842649 3.089606 0.000000 14 H 6.372263 5.505824 5.113534 0.000000 15 H 4.169442 2.529942 3.585667 4.223135 0.000000 16 H 4.650872 2.653391 4.472894 3.711666 2.521678 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 0.533309 -0.186060 0.575397 2 6 0 -0.571330 -0.464939 -0.524517 3 6 0 -1.974537 -0.386281 0.048644 4 6 0 -2.756337 0.701821 -0.014955 5 6 0 2.832628 0.618169 -0.104933 6 6 0 1.931283 -0.365947 0.026945 7 1 0 0.394313 0.832921 0.944286 8 1 0 -0.443761 0.266192 -1.326192 9 1 0 -2.325560 -1.280467 0.566204 10 1 0 -3.745908 0.729854 0.431317 11 1 0 3.824060 0.443530 -0.512054 12 1 0 2.178793 -1.380608 -0.291712 13 1 0 2.617968 1.636683 0.207031 14 1 0 -2.441615 1.603962 -0.533088 15 1 0 0.367175 -0.885179 1.403338 16 1 0 -0.395558 -1.467465 -0.928623 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3867724 1.4309962 1.3686600 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2060643796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558304093 A.U. after 12 cycles Convg = 0.2609D-08 -V/T = 2.0063 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 0.011421683 0.003160685 -0.007146528 2 6 -0.010718441 -0.000401843 0.008780755 3 6 -0.001076764 -0.004072799 -0.003918600 4 6 0.000410462 0.004098858 -0.000558257 5 6 0.000096007 0.003778588 0.000552333 6 6 0.000614392 -0.003183352 0.002559671 7 1 -0.001904180 -0.000924240 0.002122080 8 1 0.001551843 -0.000488276 -0.002036596 9 1 -0.000392740 -0.001031344 0.001012584 10 1 -0.000226780 0.000361388 0.000239102 11 1 0.000329052 0.000365716 -0.000287896 12 1 -0.000604684 -0.000900585 -0.000902286 13 1 0.000445574 -0.000521398 0.000643366 14 1 -0.000413544 -0.000488541 -0.000634955 15 1 -0.001674111 -0.000137487 0.002524935 16 1 0.002142230 0.000384628 -0.002949706 ------------------------------------------------------------------- Cartesian Forces: Max 0.011421683 RMS 0.003261556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008868276 RMS 0.001626040 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.08D-04 DEPred=-4.28D-04 R= 1.42D+00 SS= 1.41D+00 RLast= 4.15D-01 DXNew= 2.2504D+00 1.2462D+00 Trust test= 1.42D+00 RLast= 4.15D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.02149 0.02151 0.02152 0.02153 Eigenvalues --- 0.02157 0.02159 0.02169 0.03342 0.05545 Eigenvalues --- 0.05582 0.06731 0.07067 0.09825 0.09904 Eigenvalues --- 0.13051 0.13105 0.15724 0.15995 0.16000 Eigenvalues --- 0.16000 0.16039 0.16268 0.21776 0.22009 Eigenvalues --- 0.22153 0.22539 0.33723 0.33909 0.37033 Eigenvalues --- 0.37229 0.37230 0.37230 0.37232 0.37236 Eigenvalues --- 0.37248 0.38319 0.42799 0.46411 0.46424 Eigenvalues --- 0.47166 0.65293 RFO step: Lambda=-8.87415632D-04 EMin= 1.29169832D-03 Quartic linear search produced a step of 1.02130. Iteration 1 RMS(Cart)= 0.12654614 RMS(Int)= 0.00887747 Iteration 2 RMS(Cart)= 0.01405172 RMS(Int)= 0.00007481 Iteration 3 RMS(Cart)= 0.00012899 RMS(Int)= 0.00003007 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99258 -0.00887 0.00950 -0.01966 -0.01016 2.98242 R2 2.85811 -0.00272 -0.00371 -0.00686 -0.01057 2.84754 R3 2.06467 0.00203 -0.00124 0.00431 0.00307 2.06774 R4 2.07169 0.00204 0.00013 0.00454 0.00467 2.07636 R5 2.86821 -0.00426 -0.00544 -0.01170 -0.01714 2.85107 R6 2.06449 0.00209 -0.00168 0.00478 0.00310 2.06759 R7 2.06945 0.00206 0.00011 0.00471 0.00483 2.07428 R8 2.53478 -0.00363 0.00139 -0.00452 -0.00313 2.53165 R9 2.06201 -0.00038 0.00031 0.00040 0.00071 2.06273 R10 2.05207 0.00017 -0.00024 -0.00025 -0.00048 2.05159 R11 2.05396 0.00067 -0.00029 0.00088 0.00059 2.05455 R12 2.53414 -0.00361 0.00132 -0.00458 -0.00327 2.53087 R13 2.05206 0.00017 -0.00020 -0.00023 -0.00043 2.05163 R14 2.05344 0.00071 -0.00031 0.00107 0.00076 2.05420 R15 2.06347 -0.00042 0.00013 -0.00006 0.00007 2.06355 A1 1.95189 -0.00002 -0.00227 0.00776 0.00547 1.95736 A2 1.88600 0.00092 -0.00222 0.00633 0.00409 1.89009 A3 1.88235 0.00037 -0.00220 0.00286 0.00065 1.88300 A4 1.92938 -0.00023 -0.00044 -0.00108 -0.00156 1.92783 A5 1.91568 0.00032 0.00190 0.00056 0.00243 1.91811 A6 1.89704 -0.00137 0.00540 -0.01702 -0.01162 1.88543 A7 1.95355 -0.00065 -0.00612 0.00466 -0.00147 1.95207 A8 1.88638 0.00096 0.00048 0.00637 0.00684 1.89322 A9 1.88132 0.00057 -0.00352 0.00343 -0.00009 1.88123 A10 1.92877 -0.00006 -0.00143 -0.00156 -0.00299 1.92578 A11 1.91259 0.00066 0.00329 0.00312 0.00640 1.91899 A12 1.89984 -0.00151 0.00764 -0.01656 -0.00891 1.89092 A13 2.16878 0.00162 -0.00023 0.00677 0.00653 2.17532 A14 2.01978 0.00024 -0.00223 0.00137 -0.00086 2.01893 A15 2.09410 -0.00185 0.00247 -0.00807 -0.00560 2.08850 A16 2.13246 -0.00022 0.00100 -0.00203 -0.00110 2.13136 A17 2.12602 -0.00043 -0.00330 -0.00138 -0.00474 2.12128 A18 2.02456 0.00065 0.00216 0.00381 0.00590 2.03046 A19 2.13236 -0.00024 0.00014 -0.00210 -0.00208 2.13028 A20 2.12568 -0.00043 -0.00197 -0.00121 -0.00329 2.12239 A21 2.02499 0.00067 0.00171 0.00385 0.00544 2.03043 A22 2.17687 0.00099 0.00020 0.00351 0.00368 2.18055 A23 2.01071 0.00089 -0.00078 0.00550 0.00469 2.01540 A24 2.09540 -0.00188 0.00078 -0.00898 -0.00822 2.08718 D1 3.06749 0.00034 -0.01455 -0.00192 -0.01647 3.05102 D2 -1.08774 0.00050 -0.01992 0.00341 -0.01652 -1.10425 D3 0.96305 -0.00046 -0.01254 -0.01089 -0.02344 0.93961 D4 -1.08828 0.00065 -0.01806 0.00591 -0.01213 -1.10042 D5 1.03968 0.00082 -0.02343 0.01124 -0.01218 1.02750 D6 3.09046 -0.00014 -0.01605 -0.00306 -0.01910 3.07136 D7 0.95956 -0.00028 -0.01405 -0.00926 -0.02331 0.93625 D8 3.08752 -0.00012 -0.01943 -0.00392 -0.02335 3.06416 D9 -1.14488 -0.00108 -0.01204 -0.01822 -0.03028 -1.17516 D10 2.00060 0.00023 0.10158 0.03056 0.13214 2.13274 D11 -1.11909 0.00017 0.09274 0.02909 0.12181 -0.99727 D12 -0.10169 -0.00076 0.10624 0.01807 0.12432 0.02263 D13 3.06181 -0.00082 0.09740 0.01660 0.11400 -3.10738 D14 -2.19414 0.00088 0.09862 0.03950 0.13814 -2.05601 D15 0.96935 0.00082 0.08979 0.03803 0.12781 1.09716 D16 1.68371 0.00070 0.14083 0.07375 0.21459 1.89830 D17 -1.42327 0.00063 0.14058 0.07138 0.21196 -1.21131 D18 -0.41976 -0.00004 0.14535 0.06360 0.20895 -0.21082 D19 2.75645 -0.00011 0.14509 0.06123 0.20632 2.96277 D20 -2.51333 0.00144 0.13472 0.08308 0.21780 -2.29553 D21 0.66288 0.00137 0.13446 0.08072 0.21517 0.87805 D22 -3.11126 0.00010 -0.01132 0.00663 -0.00468 -3.11595 D23 0.04933 -0.00031 0.01073 -0.01989 -0.00916 0.04017 D24 -0.00567 0.00021 -0.01114 0.00929 -0.00186 -0.00753 D25 -3.12827 -0.00019 0.01091 -0.01724 -0.00633 -3.13460 D26 -3.13288 0.00022 -0.02422 0.01402 -0.01017 3.14013 D27 -0.01419 0.00032 -0.01501 0.01573 0.00071 -0.01348 D28 0.02800 -0.00031 0.00506 -0.02027 -0.01519 0.01281 D29 -3.13650 -0.00021 0.01427 -0.01856 -0.00431 -3.14081 Item Value Threshold Converged? Maximum Force 0.008868 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.530740 0.001800 NO RMS Displacement 0.133598 0.001200 NO Predicted change in Energy=-8.110264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321573 1.037456 -0.133995 2 6 0 1.883884 1.258379 -0.099571 3 6 0 2.410519 1.324655 1.312698 4 6 0 3.151100 0.371969 1.894684 5 6 0 -0.916873 0.111581 -2.130157 6 6 0 -0.229600 1.095144 -1.535239 7 1 0 0.101562 0.068324 0.323883 8 1 0 2.361920 0.439626 -0.645671 9 1 0 2.125888 2.211112 1.882487 10 1 0 3.489506 0.451647 2.923166 11 1 0 -1.294427 0.203936 -3.143869 12 1 0 -0.026465 2.018181 -2.082198 13 1 0 -1.138124 -0.820369 -1.616195 14 1 0 3.457224 -0.520171 1.353917 15 1 0 -0.143406 1.818543 0.483238 16 1 0 2.101405 2.197328 -0.624850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578229 0.000000 3 C 2.557166 1.508722 0.000000 4 C 3.544663 2.523611 1.339693 0.000000 5 C 2.525007 3.644539 4.939265 5.728486 0.000000 6 C 1.506852 2.560195 3.890199 4.869957 1.339279 7 H 1.094201 2.184540 2.808452 3.443732 2.657329 8 H 2.186831 1.094121 2.149616 2.660975 3.614111 9 H 2.949444 2.212424 1.091549 2.105624 5.455982 10 H 4.441306 3.516501 2.126020 1.085653 6.713262 11 H 3.516470 4.525623 5.902850 6.721456 1.085674 12 H 2.208720 2.856141 4.236177 5.350002 2.104815 13 H 2.789112 3.969115 5.076653 5.669690 1.087033 14 H 3.804260 2.784110 2.121479 1.087223 5.627665 15 H 1.098763 2.182511 2.730286 3.865038 3.215868 16 H 2.180377 1.097660 2.147371 3.283572 3.965640 6 7 8 9 10 6 C 0.000000 7 H 2.149503 0.000000 8 H 2.817270 2.487391 0.000000 9 H 4.298204 3.334468 3.096039 0.000000 10 H 5.841507 4.287349 3.742752 2.457272 0.000000 11 H 2.125042 3.740653 4.434571 6.402466 7.730219 12 H 1.091982 3.099606 3.203097 4.515371 6.314250 13 H 2.121594 2.467894 3.844452 5.664311 6.605965 14 H 4.954708 3.559180 2.473712 3.084112 1.846080 15 H 2.145923 1.774449 3.074493 2.694754 4.584724 16 H 2.734448 3.071176 1.777026 2.507494 4.190780 11 12 13 14 15 11 H 0.000000 12 H 2.454864 0.000000 13 H 1.845920 3.083879 0.000000 14 H 6.582751 5.512369 5.479864 0.000000 15 H 4.133730 2.575849 3.515813 4.380890 0.000000 16 H 4.674479 2.585303 4.536939 3.624716 2.531899 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 0.559172 -0.177885 0.548810 2 6 0 -0.587909 -0.408897 -0.510267 3 6 0 -1.956007 -0.357455 0.123692 4 6 0 -2.838654 0.635371 -0.049542 5 6 0 2.889588 0.582847 -0.056259 6 6 0 1.930232 -0.351649 -0.051694 7 1 0 0.447467 0.829139 0.961969 8 1 0 -0.500373 0.355267 -1.288400 9 1 0 -2.201364 -1.188738 0.787204 10 1 0 -3.804600 0.641942 0.445983 11 1 0 3.863640 0.406522 -0.502151 12 1 0 2.118896 -1.320306 -0.519170 13 1 0 2.737422 1.557692 0.399993 14 1 0 -2.628614 1.474635 -0.708006 15 1 0 0.414539 -0.898488 1.365567 16 1 0 -0.425541 -1.391659 -0.971432 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3941730 1.3874353 1.3437555 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0518844776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559245466 A.U. after 13 cycles Convg = 0.8091D-08 -V/T = 2.0061 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 0.010897237 0.001975782 -0.003051382 2 6 -0.010589082 -0.000802389 0.004100274 3 6 0.000308859 -0.002018135 -0.001003432 4 6 -0.000010934 0.002302589 -0.000411805 5 6 0.000312714 0.001747547 0.000245345 6 6 -0.000470371 -0.001333238 0.000296296 7 1 -0.001738213 -0.000362518 0.001565890 8 1 0.001182745 -0.000010174 -0.001623241 9 1 -0.000075070 -0.000501941 0.000433334 10 1 0.000000640 0.000033590 0.000232031 11 1 0.000153438 -0.000053269 -0.000295938 12 1 -0.000555244 -0.000234418 -0.000184762 13 1 0.000096482 -0.000490837 0.000073277 14 1 -0.000093989 -0.000496265 0.000000733 15 1 -0.001071640 0.000007314 0.001312104 16 1 0.001652429 0.000236361 -0.001688722 ------------------------------------------------------------------- Cartesian Forces: Max 0.010897237 RMS 0.002488154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007727120 RMS 0.001117736 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.41D-04 DEPred=-8.11D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 6.10D-01 DXNew= 2.2504D+00 1.8313D+00 Trust test= 1.16D+00 RLast= 6.10D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.02044 0.02150 0.02151 0.02152 Eigenvalues --- 0.02153 0.02158 0.02165 0.03331 0.05498 Eigenvalues --- 0.05543 0.05709 0.06714 0.09685 0.09863 Eigenvalues --- 0.13078 0.13097 0.15450 0.15939 0.16000 Eigenvalues --- 0.16000 0.16001 0.16162 0.21499 0.21888 Eigenvalues --- 0.22032 0.22400 0.33635 0.33744 0.33941 Eigenvalues --- 0.37100 0.37229 0.37230 0.37230 0.37233 Eigenvalues --- 0.37240 0.37282 0.39535 0.46412 0.46506 Eigenvalues --- 0.47588 0.63288 RFO step: Lambda=-4.53107489D-04 EMin= 1.89538486D-03 Quartic linear search produced a step of 0.40962. Iteration 1 RMS(Cart)= 0.03915469 RMS(Int)= 0.00071892 Iteration 2 RMS(Cart)= 0.00111076 RMS(Int)= 0.00003209 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00003208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98242 -0.00773 -0.00416 -0.02740 -0.03157 2.95085 R2 2.84754 0.00003 -0.00433 -0.00167 -0.00600 2.84154 R3 2.06774 0.00133 0.00126 0.00438 0.00564 2.07338 R4 2.07636 0.00119 0.00191 0.00371 0.00562 2.08198 R5 2.85107 -0.00068 -0.00702 -0.00337 -0.01039 2.84068 R6 2.06759 0.00133 0.00127 0.00456 0.00583 2.07342 R7 2.07428 0.00134 0.00198 0.00417 0.00614 2.08042 R8 2.53165 -0.00145 -0.00128 -0.00135 -0.00263 2.52902 R9 2.06273 -0.00016 0.00029 -0.00020 0.00009 2.06282 R10 2.05159 0.00022 -0.00020 0.00035 0.00016 2.05174 R11 2.05455 0.00038 0.00024 0.00099 0.00123 2.05578 R12 2.53087 -0.00118 -0.00134 -0.00057 -0.00191 2.52896 R13 2.05163 0.00022 -0.00018 0.00038 0.00020 2.05183 R14 2.05420 0.00044 0.00031 0.00119 0.00150 2.05569 R15 2.06355 -0.00021 0.00003 -0.00042 -0.00039 2.06316 A1 1.95736 0.00013 0.00224 0.00639 0.00855 1.96592 A2 1.89009 0.00071 0.00168 0.00928 0.01093 1.90102 A3 1.88300 0.00030 0.00027 0.00443 0.00468 1.88767 A4 1.92783 -0.00022 -0.00064 -0.00194 -0.00269 1.92513 A5 1.91811 0.00001 0.00100 -0.00036 0.00057 1.91868 A6 1.88543 -0.00095 -0.00476 -0.01854 -0.02330 1.86212 A7 1.95207 0.00030 -0.00060 0.00873 0.00806 1.96013 A8 1.89322 0.00041 0.00280 0.00547 0.00825 1.90148 A9 1.88123 0.00039 -0.00004 0.00615 0.00608 1.88731 A10 1.92578 -0.00008 -0.00123 -0.00006 -0.00137 1.92442 A11 1.91899 -0.00003 0.00262 -0.00001 0.00253 1.92152 A12 1.89092 -0.00103 -0.00365 -0.02109 -0.02473 1.86619 A13 2.17532 0.00133 0.00268 0.00701 0.00966 2.18498 A14 2.01893 -0.00017 -0.00035 0.00141 0.00103 2.01996 A15 2.08850 -0.00115 -0.00229 -0.00810 -0.01042 2.07808 A16 2.13136 -0.00015 -0.00045 -0.00186 -0.00231 2.12905 A17 2.12128 0.00020 -0.00194 0.00187 -0.00007 2.12121 A18 2.03046 -0.00005 0.00242 -0.00003 0.00238 2.03284 A19 2.13028 -0.00008 -0.00085 -0.00109 -0.00195 2.12834 A20 2.12239 0.00011 -0.00135 0.00076 -0.00059 2.12180 A21 2.03043 -0.00002 0.00223 0.00032 0.00255 2.03298 A22 2.18055 0.00080 0.00151 0.00371 0.00521 2.18576 A23 2.01540 0.00012 0.00192 0.00283 0.00474 2.02014 A24 2.08718 -0.00092 -0.00337 -0.00652 -0.00990 2.07728 D1 3.05102 0.00008 -0.00675 0.00765 0.00089 3.05190 D2 -1.10425 0.00045 -0.00677 0.01691 0.01015 -1.09410 D3 0.93961 -0.00033 -0.00960 -0.00177 -0.01141 0.92820 D4 -1.10042 0.00037 -0.00497 0.01573 0.01080 -1.08962 D5 1.02750 0.00075 -0.00499 0.02499 0.02006 1.04757 D6 3.07136 -0.00004 -0.00782 0.00631 -0.00150 3.06986 D7 0.93625 -0.00021 -0.00955 0.00115 -0.00843 0.92782 D8 3.06416 0.00016 -0.00957 0.01040 0.00084 3.06501 D9 -1.17516 -0.00063 -0.01240 -0.00827 -0.02072 -1.19588 D10 2.13274 -0.00005 0.05413 -0.03253 0.02160 2.15435 D11 -0.99727 -0.00007 0.04990 -0.03520 0.01466 -0.98261 D12 0.02263 -0.00089 0.05093 -0.04734 0.00363 0.02626 D13 -3.10738 -0.00091 0.04670 -0.05001 -0.00331 -3.11069 D14 -2.05601 0.00042 0.05658 -0.02301 0.03357 -2.02244 D15 1.09716 0.00040 0.05235 -0.02569 0.02664 1.12380 D16 1.89830 0.00039 0.08790 -0.01142 0.07648 1.97478 D17 -1.21131 0.00025 0.08682 -0.02276 0.06404 -1.14727 D18 -0.21082 -0.00028 0.08559 -0.02418 0.06144 -0.14937 D19 2.96277 -0.00042 0.08451 -0.03551 0.04900 3.01176 D20 -2.29553 0.00106 0.08921 0.00195 0.09118 -2.20435 D21 0.87805 0.00092 0.08814 -0.00939 0.07873 0.95679 D22 -3.11595 -0.00003 -0.00192 -0.01375 -0.01564 -3.13159 D23 0.04017 -0.00035 -0.00375 -0.01201 -0.01574 0.02443 D24 -0.00753 0.00013 -0.00076 -0.00182 -0.00261 -0.01014 D25 -3.13460 -0.00018 -0.00259 -0.00008 -0.00270 -3.13730 D26 3.14013 0.00021 -0.00417 -0.00161 -0.00575 3.13438 D27 -0.01348 0.00024 0.00029 0.00123 0.00149 -0.01199 D28 0.01281 -0.00024 -0.00622 -0.00033 -0.00653 0.00628 D29 -3.14081 -0.00021 -0.00176 0.00250 0.00071 -3.14010 Item Value Threshold Converged? Maximum Force 0.007727 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.150573 0.001800 NO RMS Displacement 0.039251 0.001200 NO Predicted change in Energy=-3.387876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323923 1.036088 -0.142431 2 6 0 1.871567 1.236480 -0.087654 3 6 0 2.388781 1.302756 1.322230 4 6 0 3.183180 0.391268 1.895964 5 6 0 -0.932561 0.127015 -2.134607 6 6 0 -0.217693 1.091993 -1.544064 7 1 0 0.072797 0.075602 0.324702 8 1 0 2.356447 0.416523 -0.632098 9 1 0 2.060856 2.163925 1.907413 10 1 0 3.519391 0.486897 2.923892 11 1 0 -1.303708 0.226706 -3.150101 12 1 0 0.008271 2.001689 -2.103860 13 1 0 -1.182666 -0.795450 -1.615118 14 1 0 3.536904 -0.480110 1.349109 15 1 0 -0.145726 1.819797 0.473245 16 1 0 2.115923 2.166165 -0.624293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561525 0.000000 3 C 2.545581 1.503222 0.000000 4 C 3.570182 2.523777 1.338301 0.000000 5 C 2.524664 3.644730 4.935929 5.766685 0.000000 6 C 1.503678 2.550885 3.879918 4.887816 1.338268 7 H 1.097183 2.180195 2.804417 3.498999 2.657365 8 H 2.180548 1.097204 2.146125 2.659928 3.627523 9 H 2.913901 2.208230 1.091598 2.098108 5.426553 10 H 4.462619 3.513774 2.123494 1.085735 6.748170 11 H 3.514308 4.525549 5.898652 6.754407 1.085780 12 H 2.208896 2.850000 4.230062 5.354632 2.097739 13 H 2.791621 3.973692 5.077964 5.726833 1.087825 14 H 3.853154 2.790038 2.120735 1.087874 5.699209 15 H 1.101738 2.173555 2.722468 3.891843 3.207103 16 H 2.172678 1.100911 2.146829 3.262052 3.966413 6 7 8 9 10 6 C 0.000000 7 H 2.147026 0.000000 8 H 2.813208 2.499351 0.000000 9 H 4.272414 3.289142 3.096757 0.000000 10 H 5.856156 4.336354 3.741986 2.443967 0.000000 11 H 2.123089 3.740569 4.446696 6.375858 7.760372 12 H 1.091777 3.100304 3.192611 4.508851 6.316712 13 H 2.121006 2.469377 3.867885 5.629083 6.660058 14 H 4.993891 3.654896 2.474390 3.079179 1.848067 15 H 2.145789 1.764096 3.074384 2.654105 4.606016 16 H 2.728660 3.073339 1.766114 2.532305 4.168846 11 12 13 14 15 11 H 0.000000 12 H 2.442636 0.000000 13 H 1.848142 3.079153 0.000000 14 H 6.646352 5.525718 5.582152 0.000000 15 H 4.124015 2.588101 3.503716 4.429275 0.000000 16 H 4.672803 2.580382 4.542421 3.593921 2.537640 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 0.564348 -0.189641 0.535954 2 6 0 -0.586405 -0.377480 -0.502720 3 6 0 -1.945369 -0.343562 0.138952 4 6 0 -2.865106 0.609579 -0.052511 5 6 0 2.901447 0.573084 -0.038632 6 6 0 1.928525 -0.345010 -0.077178 7 1 0 0.466233 0.799423 1.000643 8 1 0 -0.507564 0.405550 -1.267249 9 1 0 -2.166643 -1.164054 0.824091 10 1 0 -3.829272 0.586895 0.446177 11 1 0 3.871575 0.401587 -0.495093 12 1 0 2.112094 -1.289933 -0.592347 13 1 0 2.763958 1.527836 0.464268 14 1 0 -2.688506 1.443038 -0.728994 15 1 0 0.426678 -0.931515 1.338760 16 1 0 -0.433191 -1.340649 -1.013442 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8204777 1.3770300 1.3392691 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2619203298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914753. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559628713 A.U. after 11 cycles Convg = 0.6318D-08 -V/T = 2.0060 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 0.003590310 0.000191719 0.001414634 2 6 -0.003740648 -0.001065101 -0.001613744 3 6 0.001052994 0.000358881 0.001889855 4 6 0.000593953 0.000389029 -0.000753381 5 6 -0.000175477 0.000081959 0.000574063 6 6 -0.001095503 0.000105971 -0.001678796 7 1 -0.000332295 0.000166844 0.000136309 8 1 0.000002486 0.000090775 -0.000151928 9 1 -0.000421975 0.000030270 0.000003338 10 1 -0.000119829 -0.000305089 0.000167332 11 1 0.000136975 -0.000311261 -0.000164533 12 1 0.000075123 0.000316695 0.000305370 13 1 0.000048510 -0.000138991 -0.000370157 14 1 0.000033875 -0.000159161 0.000360426 15 1 -0.000158880 0.000197099 -0.000335859 16 1 0.000510381 0.000050361 0.000217070 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740648 RMS 0.000963755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002149058 RMS 0.000461013 Search for a local minimum. Step number 9 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 8 9 DE= -3.83D-04 DEPred=-3.39D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 3.0798D+00 5.8665D-01 Trust test= 1.13D+00 RLast= 1.96D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.01785 0.02151 0.02151 0.02153 Eigenvalues --- 0.02154 0.02164 0.02180 0.03395 0.05364 Eigenvalues --- 0.05417 0.05637 0.06660 0.09567 0.09985 Eigenvalues --- 0.13152 0.13236 0.15765 0.15924 0.16000 Eigenvalues --- 0.16000 0.16004 0.16294 0.21668 0.21797 Eigenvalues --- 0.22034 0.22242 0.32620 0.33724 0.33970 Eigenvalues --- 0.37094 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37240 0.37268 0.39239 0.46381 0.46519 Eigenvalues --- 0.46730 0.64274 RFO step: Lambda=-8.06995483D-05 EMin= 1.92035694D-03 Quartic linear search produced a step of 0.21025. Iteration 1 RMS(Cart)= 0.02041567 RMS(Int)= 0.00020191 Iteration 2 RMS(Cart)= 0.00027135 RMS(Int)= 0.00001172 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95085 -0.00215 -0.00664 -0.00371 -0.01035 2.94051 R2 2.84154 0.00161 -0.00126 0.00343 0.00217 2.84371 R3 2.07338 -0.00001 0.00118 -0.00028 0.00091 2.07428 R4 2.08198 0.00002 0.00118 0.00000 0.00119 2.08317 R5 2.84068 0.00197 -0.00219 0.00425 0.00206 2.84274 R6 2.07342 0.00001 0.00123 -0.00031 0.00092 2.07433 R7 2.08042 0.00005 0.00129 0.00008 0.00137 2.08179 R8 2.52902 0.00025 -0.00055 -0.00014 -0.00069 2.52833 R9 2.06282 0.00015 0.00002 0.00043 0.00045 2.06327 R10 2.05174 0.00009 0.00003 0.00027 0.00030 2.05204 R11 2.05578 -0.00004 0.00026 -0.00019 0.00007 2.05585 R12 2.52896 0.00024 -0.00040 -0.00026 -0.00066 2.52830 R13 2.05183 0.00008 0.00004 0.00022 0.00026 2.05209 R14 2.05569 -0.00007 0.00031 -0.00029 0.00002 2.05571 R15 2.06316 0.00012 -0.00008 0.00034 0.00026 2.06342 A1 1.96592 0.00020 0.00180 0.00029 0.00207 1.96798 A2 1.90102 0.00005 0.00230 0.00121 0.00350 1.90452 A3 1.88767 0.00019 0.00098 0.00171 0.00269 1.89036 A4 1.92513 -0.00009 -0.00057 -0.00049 -0.00109 1.92404 A5 1.91868 -0.00034 0.00012 -0.00329 -0.00319 1.91549 A6 1.86212 -0.00001 -0.00490 0.00067 -0.00424 1.85788 A7 1.96013 0.00063 0.00169 0.00241 0.00408 1.96421 A8 1.90148 -0.00008 0.00174 0.00140 0.00313 1.90460 A9 1.88731 0.00009 0.00128 0.00085 0.00213 1.88944 A10 1.92442 -0.00012 -0.00029 0.00017 -0.00016 1.92426 A11 1.92152 -0.00053 0.00053 -0.00461 -0.00410 1.91742 A12 1.86619 -0.00002 -0.00520 -0.00028 -0.00549 1.86070 A13 2.18498 0.00000 0.00203 -0.00035 0.00167 2.18665 A14 2.01996 -0.00024 0.00022 -0.00174 -0.00153 2.01843 A15 2.07808 0.00024 -0.00219 0.00206 -0.00014 2.07795 A16 2.12905 0.00001 -0.00049 0.00024 -0.00027 2.12878 A17 2.12121 0.00036 -0.00001 0.00202 0.00198 2.12319 A18 2.03284 -0.00037 0.00050 -0.00211 -0.00163 2.03121 A19 2.12834 0.00007 -0.00041 0.00054 0.00011 2.12844 A20 2.12180 0.00030 -0.00012 0.00172 0.00157 2.12337 A21 2.03298 -0.00037 0.00054 -0.00212 -0.00161 2.03137 A22 2.18576 0.00003 0.00109 -0.00008 0.00101 2.18677 A23 2.02014 -0.00042 0.00100 -0.00288 -0.00188 2.01825 A24 2.07728 0.00039 -0.00208 0.00295 0.00086 2.07815 D1 3.05190 -0.00015 0.00019 -0.00177 -0.00159 3.05031 D2 -1.09410 0.00006 0.00214 0.00104 0.00318 -1.09092 D3 0.92820 0.00004 -0.00240 0.00190 -0.00051 0.92769 D4 -1.08962 -0.00009 0.00227 -0.00134 0.00094 -1.08868 D5 1.04757 0.00012 0.00422 0.00147 0.00571 1.05327 D6 3.06986 0.00011 -0.00032 0.00233 0.00202 3.07188 D7 0.92782 0.00002 -0.00177 0.00101 -0.00077 0.92705 D8 3.06501 0.00023 0.00018 0.00381 0.00399 3.06900 D9 -1.19588 0.00022 -0.00436 0.00468 0.00031 -1.19557 D10 2.15435 -0.00023 0.00454 -0.00008 0.00446 2.15881 D11 -0.98261 -0.00012 0.00308 0.00358 0.00665 -0.97595 D12 0.02626 -0.00037 0.00076 -0.00148 -0.00070 0.02556 D13 -3.11069 -0.00026 -0.00069 0.00218 0.00149 -3.10920 D14 -2.02244 -0.00009 0.00706 -0.00002 0.00704 -2.01540 D15 1.12380 0.00001 0.00560 0.00364 0.00923 1.13302 D16 1.97478 0.00021 0.01608 0.02559 0.04167 2.01645 D17 -1.14727 0.00026 0.01346 0.02767 0.04113 -1.10614 D18 -0.14937 -0.00003 0.01292 0.02202 0.03495 -0.11442 D19 3.01176 0.00001 0.01030 0.02410 0.03441 3.04617 D20 -2.20435 0.00038 0.01917 0.02508 0.04424 -2.16011 D21 0.95679 0.00042 0.01655 0.02716 0.04370 1.00049 D22 -3.13159 0.00029 -0.00329 0.01147 0.00819 -3.12340 D23 0.02443 -0.00012 -0.00331 -0.00155 -0.00485 0.01958 D24 -0.01014 0.00024 -0.00055 0.00929 0.00874 -0.00140 D25 -3.13730 -0.00017 -0.00057 -0.00373 -0.00431 3.14157 D26 3.13438 0.00032 -0.00121 0.00953 0.00833 -3.14048 D27 -0.01199 0.00021 0.00031 0.00575 0.00606 -0.00593 D28 0.00628 -0.00015 -0.00137 -0.00343 -0.00480 0.00148 D29 -3.14010 -0.00026 0.00015 -0.00721 -0.00706 3.13603 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.084964 0.001800 NO RMS Displacement 0.020405 0.001200 NO Predicted change in Energy=-5.510197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321432 1.037329 -0.144085 2 6 0 1.865070 1.223700 -0.082929 3 6 0 2.382069 1.293300 1.328038 4 6 0 3.204090 0.402701 1.894769 5 6 0 -0.941943 0.134714 -2.136596 6 6 0 -0.216397 1.092661 -1.548428 7 1 0 0.055642 0.082173 0.326973 8 1 0 2.348472 0.400354 -0.624541 9 1 0 2.028378 2.140011 1.919721 10 1 0 3.531442 0.497213 2.925823 11 1 0 -1.302489 0.231311 -3.156347 12 1 0 0.025384 1.996308 -2.111665 13 1 0 -1.202712 -0.784517 -1.616594 14 1 0 3.581865 -0.456379 1.344485 15 1 0 -0.147182 1.827156 0.465658 16 1 0 2.122563 2.149308 -0.621952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556050 0.000000 3 C 2.545367 1.504313 0.000000 4 C 3.587394 2.525530 1.337935 0.000000 5 C 2.526050 3.644552 4.939136 5.789067 0.000000 6 C 1.504825 2.548993 3.881538 4.902181 1.337916 7 H 1.097663 2.178332 2.807352 3.531776 2.658403 8 H 2.178409 1.097689 2.147335 2.660641 3.630937 9 H 2.896354 2.208370 1.091835 2.097895 5.412737 10 H 4.474397 3.515277 2.123142 1.085894 6.765402 11 H 3.515751 4.523734 5.900297 6.771440 1.085918 12 H 2.208768 2.845547 4.228444 5.356796 2.098065 13 H 2.794714 3.974463 5.083192 5.758391 1.087837 14 H 3.882966 2.794201 2.121594 1.087909 5.738654 15 H 1.102366 2.171235 2.725034 3.911835 3.204329 16 H 2.170006 1.101635 2.145356 3.248726 3.967862 6 7 8 9 10 6 C 0.000000 7 H 2.147608 0.000000 8 H 2.812723 2.502736 0.000000 9 H 4.261926 3.265460 3.098731 0.000000 10 H 5.866838 4.359756 3.743513 2.443405 0.000000 11 H 2.122952 3.741695 4.446137 6.364297 7.773699 12 H 1.091913 3.100288 3.186745 4.503855 6.317913 13 H 2.121618 2.472258 3.872854 5.612338 6.684954 14 H 5.019488 3.709395 2.476350 3.079847 1.847299 15 H 2.144950 1.762196 3.074506 2.635382 4.620978 16 H 2.728661 3.073380 1.763485 2.543435 4.159456 11 12 13 14 15 11 H 0.000000 12 H 2.443323 0.000000 13 H 1.847349 3.079985 0.000000 14 H 6.677374 5.532558 5.636297 0.000000 15 H 4.123151 2.588626 3.502964 4.460119 0.000000 16 H 4.672564 2.576977 4.544678 3.575757 2.537404 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 0.568089 -0.201967 0.531216 2 6 0 -0.584908 -0.354515 -0.502524 3 6 0 -1.943718 -0.339071 0.142731 4 6 0 -2.880605 0.596273 -0.050775 5 6 0 2.908342 0.568803 -0.025611 6 6 0 1.930732 -0.342202 -0.091711 7 1 0 0.477073 0.771417 1.030318 8 1 0 -0.508784 0.448290 -1.247260 9 1 0 -2.148539 -1.160003 0.832820 10 1 0 -3.839812 0.562987 0.457143 11 1 0 3.873542 0.411234 -0.497606 12 1 0 2.105956 -1.269516 -0.640944 13 1 0 2.777687 1.509013 0.505730 14 1 0 -2.721272 1.432222 -0.728527 15 1 0 0.435495 -0.967404 1.313352 16 1 0 -0.438941 -1.302163 -1.044978 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0069339 1.3696478 1.3349944 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2057268785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914753. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559699802 A.U. after 11 cycles Convg = 0.3031D-08 -V/T = 2.0060 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 0.000848611 -0.000109205 0.001653531 2 6 -0.000890279 -0.000387323 -0.001861655 3 6 0.000339609 0.000396046 0.001454977 4 6 0.000208995 -0.000364185 -0.000201577 5 6 0.000219771 -0.000539872 0.000000507 6 6 -0.000415941 0.000351947 -0.001193798 7 1 -0.000080741 0.000188189 -0.000097801 8 1 -0.000144156 0.000038612 0.000172744 9 1 -0.000324023 -0.000023962 -0.000081128 10 1 0.000221288 0.000012002 -0.000047256 11 1 -0.000118777 -0.000081281 0.000019991 12 1 -0.000074248 0.000243849 0.000271047 13 1 -0.000088406 0.000043827 -0.000143343 14 1 0.000022080 -0.000007039 0.000190031 15 1 0.000166017 0.000187845 -0.000439972 16 1 0.000110198 0.000050548 0.000303701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861655 RMS 0.000528351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001396051 RMS 0.000275115 Search for a local minimum. Step number 10 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 8 9 10 DE= -7.11D-05 DEPred=-5.51D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 3.0798D+00 3.0900D-01 Trust test= 1.29D+00 RLast= 1.03D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.01156 0.02150 0.02151 0.02153 Eigenvalues --- 0.02157 0.02163 0.02241 0.03627 0.05375 Eigenvalues --- 0.05436 0.06489 0.06653 0.09373 0.10030 Eigenvalues --- 0.13178 0.13240 0.15620 0.15994 0.16000 Eigenvalues --- 0.16000 0.16040 0.16192 0.21708 0.21950 Eigenvalues --- 0.22017 0.22355 0.32901 0.33724 0.33959 Eigenvalues --- 0.37087 0.37229 0.37230 0.37231 0.37232 Eigenvalues --- 0.37245 0.37253 0.38723 0.43023 0.46423 Eigenvalues --- 0.46524 0.64229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.16878421D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44293 -0.44293 Iteration 1 RMS(Cart)= 0.01209020 RMS(Int)= 0.00005837 Iteration 2 RMS(Cart)= 0.00009154 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94051 -0.00049 -0.00458 -0.00302 -0.00760 2.93291 R2 2.84371 0.00115 0.00096 0.00250 0.00347 2.84717 R3 2.07428 -0.00019 0.00040 -0.00017 0.00024 2.07452 R4 2.08317 -0.00018 0.00053 -0.00018 0.00035 2.08352 R5 2.84274 0.00140 0.00091 0.00295 0.00387 2.84661 R6 2.07433 -0.00018 0.00041 -0.00017 0.00024 2.07457 R7 2.08179 -0.00008 0.00061 0.00020 0.00081 2.08260 R8 2.52833 0.00049 -0.00031 0.00054 0.00023 2.52856 R9 2.06327 0.00004 0.00020 -0.00009 0.00011 2.06338 R10 2.05204 0.00002 0.00013 0.00014 0.00027 2.05231 R11 2.05585 -0.00008 0.00003 -0.00012 -0.00009 2.05576 R12 2.52830 0.00046 -0.00029 0.00048 0.00019 2.52848 R13 2.05209 0.00001 0.00012 0.00011 0.00022 2.05231 R14 2.05571 -0.00009 0.00001 -0.00011 -0.00010 2.05562 R15 2.06342 0.00005 0.00011 -0.00005 0.00006 2.06348 A1 1.96798 0.00001 0.00092 -0.00034 0.00057 1.96856 A2 1.90452 0.00001 0.00155 0.00122 0.00277 1.90729 A3 1.89036 0.00006 0.00119 0.00086 0.00205 1.89241 A4 1.92404 -0.00005 -0.00048 -0.00085 -0.00134 1.92270 A5 1.91549 -0.00014 -0.00141 -0.00138 -0.00279 1.91270 A6 1.85788 0.00011 -0.00188 0.00059 -0.00130 1.85658 A7 1.96421 0.00019 0.00181 0.00058 0.00238 1.96659 A8 1.90460 -0.00001 0.00138 0.00112 0.00250 1.90710 A9 1.88944 0.00002 0.00094 0.00097 0.00192 1.89136 A10 1.92426 -0.00010 -0.00007 -0.00108 -0.00116 1.92309 A11 1.91742 -0.00021 -0.00182 -0.00148 -0.00330 1.91413 A12 1.86070 0.00011 -0.00243 -0.00010 -0.00254 1.85816 A13 2.18665 -0.00018 0.00074 -0.00043 0.00031 2.18696 A14 2.01843 -0.00014 -0.00068 -0.00088 -0.00156 2.01687 A15 2.07795 0.00033 -0.00006 0.00137 0.00131 2.07926 A16 2.12878 0.00004 -0.00012 0.00023 0.00010 2.12888 A17 2.12319 0.00015 0.00088 0.00075 0.00162 2.12481 A18 2.03121 -0.00019 -0.00072 -0.00099 -0.00173 2.02949 A19 2.12844 0.00007 0.00005 0.00044 0.00048 2.12892 A20 2.12337 0.00012 0.00070 0.00048 0.00116 2.12453 A21 2.03137 -0.00019 -0.00071 -0.00092 -0.00164 2.02973 A22 2.18677 -0.00015 0.00045 -0.00052 -0.00007 2.18670 A23 2.01825 -0.00020 -0.00083 -0.00093 -0.00177 2.01648 A24 2.07815 0.00035 0.00038 0.00146 0.00184 2.07998 D1 3.05031 0.00000 -0.00070 0.00365 0.00294 3.05325 D2 -1.09092 -0.00001 0.00141 0.00346 0.00487 -1.08605 D3 0.92769 0.00012 -0.00022 0.00446 0.00423 0.93193 D4 -1.08868 -0.00005 0.00042 0.00320 0.00361 -1.08507 D5 1.05327 -0.00006 0.00253 0.00301 0.00554 1.05882 D6 3.07188 0.00007 0.00089 0.00402 0.00491 3.07679 D7 0.92705 0.00013 -0.00034 0.00501 0.00466 0.93171 D8 3.06900 0.00011 0.00177 0.00482 0.00659 3.07560 D9 -1.19557 0.00025 0.00014 0.00582 0.00596 -1.18961 D10 2.15881 -0.00017 0.00198 -0.01146 -0.00949 2.14932 D11 -0.97595 -0.00017 0.00295 -0.01196 -0.00901 -0.98497 D12 0.02556 -0.00016 -0.00031 -0.01217 -0.01248 0.01308 D13 -3.10920 -0.00016 0.00066 -0.01267 -0.01201 -3.12121 D14 -2.01540 -0.00019 0.00312 -0.01157 -0.00845 -2.02386 D15 1.13302 -0.00019 0.00409 -0.01206 -0.00798 1.12504 D16 2.01645 0.00016 0.01846 0.00793 0.02638 2.04283 D17 -1.10614 0.00011 0.01822 0.00413 0.02235 -1.08380 D18 -0.11442 0.00011 0.01548 0.00687 0.02235 -0.09207 D19 3.04617 0.00007 0.01524 0.00307 0.01831 3.06448 D20 -2.16011 0.00017 0.01960 0.00852 0.02811 -2.13200 D21 1.00049 0.00012 0.01936 0.00472 0.02407 1.02455 D22 -3.12340 -0.00019 0.00363 -0.01316 -0.00954 -3.13293 D23 0.01958 -0.00006 -0.00215 -0.00509 -0.00724 0.01233 D24 -0.00140 -0.00015 0.00387 -0.00927 -0.00539 -0.00679 D25 3.14157 -0.00001 -0.00191 -0.00119 -0.00310 3.13847 D26 -3.14048 -0.00006 0.00369 -0.00364 0.00005 -3.14043 D27 -0.00593 -0.00006 0.00268 -0.00314 -0.00046 -0.00639 D28 0.00148 0.00004 -0.00212 0.00165 -0.00048 0.00100 D29 3.13603 0.00003 -0.00313 0.00215 -0.00098 3.13505 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.037409 0.001800 NO RMS Displacement 0.012073 0.001200 NO Predicted change in Energy=-2.564721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317802 1.042777 -0.143835 2 6 0 1.858750 1.216373 -0.079579 3 6 0 2.376975 1.285644 1.333135 4 6 0 3.214479 0.405388 1.893612 5 6 0 -0.940639 0.135227 -2.139373 6 6 0 -0.217197 1.094987 -1.551341 7 1 0 0.039888 0.093124 0.331621 8 1 0 2.339242 0.389870 -0.619228 9 1 0 2.012093 2.125346 1.928109 10 1 0 3.548261 0.503774 2.922390 11 1 0 -1.298957 0.228983 -3.160298 12 1 0 0.026722 1.998193 -2.114426 13 1 0 -1.202257 -0.783676 -1.619325 14 1 0 3.601661 -0.448009 1.341121 15 1 0 -0.148154 1.840038 0.458558 16 1 0 2.127017 2.139303 -0.618814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552027 0.000000 3 C 2.545706 1.506359 0.000000 4 C 3.598360 2.527683 1.338057 0.000000 5 C 2.527744 3.639808 4.938454 5.796806 0.000000 6 C 1.506659 2.547621 3.884106 4.911176 1.338016 7 H 1.097787 2.176932 2.808400 3.551810 2.658762 8 H 2.176811 1.097816 2.148384 2.660948 3.623989 9 H 2.887132 2.209198 1.091894 2.098851 5.405886 10 H 4.486438 3.517679 2.123432 1.086036 6.775507 11 H 3.517843 4.520717 5.900843 6.778217 1.086035 12 H 2.209247 2.847485 4.232858 5.363132 2.099298 13 H 2.797066 3.967465 5.080355 5.767335 1.087785 14 H 3.900163 2.797551 2.122609 1.087862 5.752085 15 H 1.102550 2.169381 2.729197 3.927455 3.206814 16 H 2.168233 1.102063 2.145068 3.240574 3.967232 6 7 8 9 10 6 C 0.000000 7 H 2.148341 0.000000 8 H 2.810943 2.505834 0.000000 9 H 4.258867 3.250891 3.099649 0.000000 10 H 5.877285 4.380571 3.744030 2.444975 0.000000 11 H 2.123419 3.742254 4.440655 6.360120 7.782681 12 H 1.091944 3.100420 3.189054 4.505547 6.324874 13 H 2.122343 2.473437 3.862592 5.601673 6.697173 14 H 5.032976 3.741409 2.477642 3.081142 1.846390 15 H 2.144659 1.761585 3.074370 2.628241 4.638918 16 H 2.730484 3.073481 1.762258 2.549553 4.151508 11 12 13 14 15 11 H 0.000000 12 H 2.445685 0.000000 13 H 1.846464 3.081284 0.000000 14 H 6.688583 5.541199 5.652834 0.000000 15 H 4.125041 2.583764 3.508932 4.480535 0.000000 16 H 4.673945 2.582248 4.541904 3.565123 2.535093 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 0.570319 -0.221286 0.527889 2 6 0 -0.582297 -0.334999 -0.505229 3 6 0 -1.943098 -0.337498 0.140783 4 6 0 -2.888159 0.591690 -0.043246 5 6 0 2.908539 0.571277 -0.014384 6 6 0 1.933353 -0.340567 -0.102929 7 1 0 0.483686 0.732734 1.064058 8 1 0 -0.506252 0.490310 -1.225146 9 1 0 -2.140938 -1.169820 0.819260 10 1 0 -3.850437 0.540364 0.457615 11 1 0 3.873197 0.430051 -0.492883 12 1 0 2.107826 -1.252404 -0.677781 13 1 0 2.777566 1.496688 0.542157 14 1 0 -2.735239 1.439947 -0.706962 15 1 0 0.441503 -1.014745 1.282506 16 1 0 -0.442853 -1.264828 -1.080135 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0572945 1.3666738 1.3329532 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1471262305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914753. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559732493 A.U. after 11 cycles Convg = 0.6524D-08 -V/T = 2.0060 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 -0.001161137 -0.000264819 0.000886832 2 6 0.001070793 -0.000120915 -0.001024578 3 6 0.000076956 0.000206822 0.000567681 4 6 0.000196763 -0.000180354 -0.000082689 5 6 0.000246794 -0.000394432 -0.000135925 6 6 -0.000079633 0.000184587 -0.000416456 7 1 0.000087351 0.000146834 -0.000159145 8 1 -0.000223471 -0.000025596 0.000258850 9 1 -0.000119766 -0.000011459 -0.000055986 10 1 -0.000036872 -0.000028938 -0.000023273 11 1 -0.000040369 0.000014248 0.000052463 12 1 -0.000166102 0.000135754 0.000136849 13 1 -0.000052272 0.000096825 0.000029807 14 1 0.000008235 0.000096586 -0.000011814 15 1 0.000287970 0.000145468 -0.000389277 16 1 -0.000095240 -0.000000612 0.000366661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161137 RMS 0.000353469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000866287 RMS 0.000166348 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -3.27D-05 DEPred=-2.56D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 6.76D-02 DXNew= 3.0798D+00 2.0286D-01 Trust test= 1.27D+00 RLast= 6.76D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00729 0.02150 0.02152 0.02154 Eigenvalues --- 0.02156 0.02162 0.02382 0.03747 0.05370 Eigenvalues --- 0.05426 0.06463 0.06649 0.09640 0.10066 Eigenvalues --- 0.13193 0.13253 0.15363 0.15980 0.15998 Eigenvalues --- 0.16000 0.16034 0.16204 0.21542 0.21881 Eigenvalues --- 0.21998 0.22649 0.33722 0.33942 0.36010 Eigenvalues --- 0.37119 0.37224 0.37230 0.37230 0.37234 Eigenvalues --- 0.37241 0.37368 0.40140 0.42190 0.46420 Eigenvalues --- 0.46535 0.63056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.02958576D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38613 -0.36020 -0.02593 Iteration 1 RMS(Cart)= 0.00849908 RMS(Int)= 0.00002579 Iteration 2 RMS(Cart)= 0.00003933 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93291 0.00087 -0.00320 0.00189 -0.00131 2.93159 R2 2.84717 0.00034 0.00139 0.00124 0.00264 2.84981 R3 2.07452 -0.00022 0.00011 -0.00059 -0.00047 2.07404 R4 2.08352 -0.00023 0.00016 -0.00063 -0.00047 2.08305 R5 2.84661 0.00041 0.00155 0.00151 0.00305 2.84966 R6 2.07457 -0.00020 0.00012 -0.00056 -0.00045 2.07412 R7 2.08260 -0.00020 0.00035 -0.00055 -0.00020 2.08239 R8 2.52856 0.00013 0.00007 -0.00002 0.00005 2.52862 R9 2.06338 0.00000 0.00005 -0.00006 0.00000 2.06338 R10 2.05231 -0.00004 0.00011 -0.00004 0.00007 2.05239 R11 2.05576 -0.00007 -0.00003 -0.00015 -0.00018 2.05558 R12 2.52848 0.00014 0.00006 0.00003 0.00008 2.52857 R13 2.05231 -0.00004 0.00009 -0.00004 0.00005 2.05236 R14 2.05562 -0.00006 -0.00004 -0.00012 -0.00016 2.05546 R15 2.06348 0.00001 0.00003 -0.00003 0.00000 2.06347 A1 1.96856 0.00001 0.00028 -0.00060 -0.00032 1.96823 A2 1.90729 -0.00007 0.00116 -0.00048 0.00068 1.90797 A3 1.89241 -0.00004 0.00086 -0.00022 0.00064 1.89305 A4 1.92270 -0.00002 -0.00055 -0.00037 -0.00092 1.92178 A5 1.91270 -0.00004 -0.00116 -0.00064 -0.00180 1.91090 A6 1.85658 0.00017 -0.00061 0.00250 0.00188 1.85846 A7 1.96659 0.00006 0.00103 -0.00014 0.00089 1.96748 A8 1.90710 -0.00004 0.00104 -0.00009 0.00095 1.90805 A9 1.89136 -0.00003 0.00080 -0.00006 0.00073 1.89209 A10 1.92309 -0.00007 -0.00045 -0.00067 -0.00112 1.92197 A11 1.91413 -0.00009 -0.00138 -0.00134 -0.00272 1.91140 A12 1.85816 0.00018 -0.00112 0.00246 0.00133 1.85949 A13 2.18696 -0.00026 0.00016 -0.00127 -0.00111 2.18586 A14 2.01687 0.00002 -0.00064 -0.00018 -0.00082 2.01605 A15 2.07926 0.00024 0.00050 0.00144 0.00194 2.08120 A16 2.12888 0.00003 0.00003 0.00029 0.00032 2.12920 A17 2.12481 -0.00005 0.00068 -0.00022 0.00046 2.12527 A18 2.02949 0.00002 -0.00071 -0.00006 -0.00077 2.02872 A19 2.12892 0.00003 0.00019 0.00030 0.00048 2.12941 A20 2.12453 -0.00005 0.00049 -0.00022 0.00026 2.12479 A21 2.02973 0.00002 -0.00068 -0.00007 -0.00075 2.02898 A22 2.18670 -0.00020 0.00000 -0.00093 -0.00094 2.18576 A23 2.01648 0.00003 -0.00073 -0.00021 -0.00094 2.01554 A24 2.07998 0.00018 0.00073 0.00114 0.00187 2.08186 D1 3.05325 0.00004 0.00109 0.00285 0.00394 3.05720 D2 -1.08605 -0.00003 0.00196 0.00184 0.00380 -1.08225 D3 0.93193 0.00014 0.00162 0.00467 0.00629 0.93822 D4 -1.08507 -0.00002 0.00142 0.00161 0.00303 -1.08203 D5 1.05882 -0.00010 0.00229 0.00060 0.00289 1.06171 D6 3.07679 0.00007 0.00195 0.00344 0.00538 3.08217 D7 0.93171 0.00011 0.00178 0.00421 0.00599 0.93770 D8 3.07560 0.00004 0.00265 0.00319 0.00584 3.08144 D9 -1.18961 0.00021 0.00231 0.00603 0.00834 -1.18128 D10 2.14932 -0.00014 -0.00355 -0.00853 -0.01208 2.13724 D11 -0.98497 -0.00015 -0.00331 -0.00819 -0.01150 -0.99646 D12 0.01308 -0.00004 -0.00484 -0.00723 -0.01206 0.00102 D13 -3.12121 -0.00005 -0.00460 -0.00688 -0.01148 -3.13269 D14 -2.02386 -0.00021 -0.00308 -0.00967 -0.01275 -2.03661 D15 1.12504 -0.00022 -0.00284 -0.00933 -0.01217 1.11287 D16 2.04283 0.00008 0.01127 0.00458 0.01585 2.05868 D17 -1.08380 0.00008 0.00969 0.00493 0.01463 -1.06917 D18 -0.09207 0.00014 0.00954 0.00528 0.01482 -0.07725 D19 3.06448 0.00014 0.00796 0.00563 0.01360 3.07808 D20 -2.13200 0.00002 0.01200 0.00347 0.01547 -2.11653 D21 1.02455 0.00002 0.01043 0.00382 0.01425 1.03880 D22 -3.13293 0.00003 -0.00347 0.00492 0.00145 -3.13149 D23 0.01233 0.00005 -0.00292 0.00195 -0.00097 0.01136 D24 -0.00679 0.00003 -0.00186 0.00454 0.00269 -0.00411 D25 3.13847 0.00005 -0.00131 0.00158 0.00027 3.13874 D26 -3.14043 -0.00005 0.00023 -0.00008 0.00016 -3.14027 D27 -0.00639 -0.00005 -0.00002 -0.00044 -0.00046 -0.00684 D28 0.00100 0.00008 -0.00031 0.00305 0.00274 0.00374 D29 3.13505 0.00009 -0.00056 0.00268 0.00212 3.13717 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.025358 0.001800 NO RMS Displacement 0.008494 0.001200 NO Predicted change in Energy=-1.242189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314120 1.049182 -0.143075 2 6 0 1.855386 1.213147 -0.077936 3 6 0 2.374790 1.281406 1.336117 4 6 0 3.220371 0.405405 1.891176 5 6 0 -0.936561 0.132817 -2.140332 6 6 0 -0.218938 1.097393 -1.552953 7 1 0 0.028984 0.103807 0.336037 8 1 0 2.331935 0.383370 -0.615572 9 1 0 2.003664 2.116559 1.933620 10 1 0 3.554027 0.500602 2.920336 11 1 0 -1.293930 0.222333 -3.162001 12 1 0 0.022670 2.001307 -2.115894 13 1 0 -1.196478 -0.785420 -1.618433 14 1 0 3.613283 -0.442687 1.334763 15 1 0 -0.147993 1.853457 0.452465 16 1 0 2.130356 2.134664 -0.615989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551331 0.000000 3 C 2.547214 1.507974 0.000000 4 C 3.605402 2.528445 1.338086 0.000000 5 C 2.528431 3.635321 4.936598 5.797193 0.000000 6 C 1.508055 2.547919 3.886902 4.916270 1.338060 7 H 1.097536 2.176638 2.808862 3.562916 2.658105 8 H 2.176726 1.097579 2.148812 2.659621 3.615348 9 H 2.882103 2.210090 1.091891 2.100054 5.401597 10 H 4.492485 3.518911 2.123677 1.086076 6.775766 11 H 3.519008 4.517893 5.900357 6.778424 1.086063 12 H 2.209864 2.851897 4.238762 5.369245 2.100472 13 H 2.797204 3.959958 5.074947 5.765758 1.087701 14 H 3.910775 2.797804 2.122820 1.087766 5.754005 15 H 1.102304 2.169067 2.733591 3.938606 3.210146 16 H 2.168094 1.101955 2.144416 3.234864 3.966989 6 7 8 9 10 6 C 0.000000 7 H 2.148711 0.000000 8 H 2.809887 2.507449 0.000000 9 H 4.258503 3.240803 3.100014 0.000000 10 H 5.882324 4.388847 3.742980 2.447152 0.000000 11 H 2.123764 3.741713 4.433637 6.358268 7.782991 12 H 1.091943 3.100405 3.193962 4.509565 6.331367 13 H 2.122464 2.472333 3.849870 5.592805 6.694891 14 H 5.039511 3.760760 2.475486 3.082085 1.845900 15 H 2.144380 1.762428 3.074395 2.625390 4.650329 16 H 2.733682 3.073516 1.762857 2.552819 4.147601 11 12 13 14 15 11 H 0.000000 12 H 2.447964 0.000000 13 H 1.845987 3.082148 0.000000 14 H 6.689087 5.547310 5.654435 0.000000 15 H 4.127723 2.578265 3.514485 4.494211 0.000000 16 H 4.675994 2.590335 4.538679 3.556297 2.532103 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 0.572232 -0.238624 0.525948 2 6 0 -0.580768 -0.321734 -0.508612 3 6 0 -1.943238 -0.337576 0.137462 4 6 0 -2.891101 0.590724 -0.036577 5 6 0 2.905994 0.575836 -0.006195 6 6 0 1.935760 -0.339705 -0.110294 7 1 0 0.487411 0.699301 1.089586 8 1 0 -0.503754 0.521652 -1.206788 9 1 0 -2.137568 -1.179817 0.804615 10 1 0 -3.853321 0.531456 0.463603 11 1 0 3.870754 0.449577 -0.488720 12 1 0 2.112287 -1.239989 -0.702465 13 1 0 2.771927 1.488734 0.569770 14 1 0 -2.740397 1.447748 -0.689289 15 1 0 0.445700 -1.054756 1.256011 16 1 0 -0.446308 -1.237425 -1.106721 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0350754 1.3659450 1.3322758 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0976369776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559747907 A.U. after 10 cycles Convg = 0.9983D-08 -V/T = 2.0061 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 -0.001492676 -0.000171797 0.000005080 2 6 0.001584346 0.000174053 -0.000043264 3 6 -0.000261665 -0.000044073 -0.000233814 4 6 0.000010983 -0.000135121 0.000149215 5 6 0.000115592 -0.000165191 -0.000189620 6 6 0.000228610 0.000030737 0.000265181 7 1 0.000051293 0.000071347 -0.000028896 8 1 -0.000166068 -0.000042980 0.000112574 9 1 -0.000043631 -0.000080327 0.000034704 10 1 0.000035794 0.000091187 -0.000061700 11 1 0.000016644 0.000057057 0.000038539 12 1 -0.000187761 0.000020462 0.000012078 13 1 0.000032281 0.000040622 0.000086906 14 1 -0.000033084 0.000068729 -0.000097607 15 1 0.000244763 0.000095534 -0.000159617 16 1 -0.000135422 -0.000010238 0.000110241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584346 RMS 0.000336370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000993961 RMS 0.000151814 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -1.54D-05 DEPred=-1.24D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 5.01D-02 DXNew= 3.0798D+00 1.5027D-01 Trust test= 1.24D+00 RLast= 5.01D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00415 0.02150 0.02153 0.02155 Eigenvalues --- 0.02163 0.02175 0.02507 0.03818 0.05350 Eigenvalues --- 0.05389 0.05514 0.06634 0.09918 0.10069 Eigenvalues --- 0.13194 0.13331 0.15721 0.15928 0.16000 Eigenvalues --- 0.16001 0.16014 0.16470 0.21442 0.21832 Eigenvalues --- 0.22009 0.22870 0.33098 0.33726 0.33980 Eigenvalues --- 0.37098 0.37229 0.37230 0.37230 0.37234 Eigenvalues --- 0.37243 0.37291 0.39517 0.46419 0.46534 Eigenvalues --- 0.50586 0.65363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.59893052D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75525 -0.60441 -0.38570 0.23486 Iteration 1 RMS(Cart)= 0.01079042 RMS(Int)= 0.00003582 Iteration 2 RMS(Cart)= 0.00006292 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93159 0.00099 0.00029 0.00100 0.00129 2.93289 R2 2.84981 -0.00028 0.00201 -0.00054 0.00146 2.85127 R3 2.07404 -0.00009 -0.00054 -0.00003 -0.00057 2.07348 R4 2.08305 -0.00012 -0.00058 -0.00013 -0.00071 2.08235 R5 2.84966 -0.00031 0.00240 -0.00055 0.00186 2.85152 R6 2.07412 -0.00009 -0.00052 -0.00004 -0.00056 2.07357 R7 2.08239 -0.00010 -0.00035 -0.00008 -0.00044 2.08196 R8 2.52862 -0.00001 0.00024 -0.00013 0.00011 2.52872 R9 2.06338 -0.00003 -0.00009 0.00000 -0.00009 2.06328 R10 2.05239 -0.00004 0.00003 -0.00007 -0.00004 2.05235 R11 2.05558 -0.00001 -0.00017 0.00003 -0.00014 2.05544 R12 2.52857 -0.00001 0.00025 -0.00015 0.00010 2.52866 R13 2.05236 -0.00004 0.00001 -0.00006 -0.00005 2.05231 R14 2.05546 0.00000 -0.00014 0.00005 -0.00009 2.05537 R15 2.06347 -0.00003 -0.00005 -0.00005 -0.00010 2.06337 A1 1.96823 -0.00006 -0.00064 -0.00021 -0.00085 1.96738 A2 1.90797 -0.00005 0.00011 -0.00037 -0.00026 1.90771 A3 1.89305 -0.00007 0.00016 -0.00031 -0.00016 1.89289 A4 1.92178 0.00002 -0.00064 0.00002 -0.00061 1.92116 A5 1.91090 0.00008 -0.00103 0.00045 -0.00058 1.91032 A6 1.85846 0.00008 0.00222 0.00045 0.00267 1.86114 A7 1.96748 -0.00016 0.00007 -0.00052 -0.00044 1.96704 A8 1.90805 0.00000 0.00036 -0.00042 -0.00005 1.90799 A9 1.89209 -0.00004 0.00034 -0.00025 0.00009 1.89218 A10 1.92197 0.00003 -0.00099 0.00013 -0.00085 1.92112 A11 1.91140 0.00012 -0.00159 0.00071 -0.00088 1.91052 A12 1.85949 0.00008 0.00191 0.00039 0.00231 1.86180 A13 2.18586 -0.00012 -0.00118 -0.00021 -0.00139 2.18446 A14 2.01605 0.00009 -0.00050 0.00048 -0.00002 2.01603 A15 2.08120 0.00003 0.00170 -0.00026 0.00143 2.08263 A16 2.12920 0.00002 0.00032 0.00003 0.00035 2.12955 A17 2.12527 -0.00013 0.00012 -0.00053 -0.00041 2.12486 A18 2.02872 0.00011 -0.00046 0.00050 0.00005 2.02876 A19 2.12941 -0.00001 0.00041 -0.00008 0.00034 2.12975 A20 2.12479 -0.00010 0.00000 -0.00040 -0.00039 2.12440 A21 2.02898 0.00011 -0.00044 0.00048 0.00005 2.02903 A22 2.18576 -0.00011 -0.00096 -0.00027 -0.00122 2.18454 A23 2.01554 0.00013 -0.00053 0.00060 0.00006 2.01561 A24 2.08186 -0.00002 0.00149 -0.00034 0.00115 2.08301 D1 3.05720 0.00010 0.00380 0.00338 0.00718 3.06437 D2 -1.08225 0.00001 0.00286 0.00288 0.00574 -1.07651 D3 0.93822 0.00008 0.00551 0.00299 0.00850 0.94672 D4 -1.08203 0.00005 0.00262 0.00300 0.00562 -1.07642 D5 1.06171 -0.00004 0.00168 0.00250 0.00418 1.06588 D6 3.08217 0.00003 0.00433 0.00261 0.00694 3.08912 D7 0.93770 0.00008 0.00541 0.00316 0.00857 0.94627 D8 3.08144 0.00000 0.00447 0.00266 0.00713 3.08857 D9 -1.18128 0.00007 0.00712 0.00277 0.00990 -1.17138 D10 2.13724 -0.00011 -0.01160 -0.00824 -0.01985 2.11739 D11 -0.99646 -0.00011 -0.01161 -0.00688 -0.01848 -1.01495 D12 0.00102 -0.00002 -0.01083 -0.00764 -0.01847 -0.01746 D13 -3.13269 -0.00002 -0.01083 -0.00628 -0.01711 3.13339 D14 -2.03661 -0.00018 -0.01256 -0.00847 -0.02102 -2.05763 D15 1.11287 -0.00018 -0.01256 -0.00710 -0.01966 1.09322 D16 2.05868 0.00004 0.00616 0.00375 0.00991 2.06859 D17 -1.06917 0.00003 0.00476 0.00373 0.00849 -1.06069 D18 -0.07725 0.00015 0.00635 0.00455 0.01090 -0.06635 D19 3.07808 0.00013 0.00495 0.00454 0.00948 3.08756 D20 -2.11653 -0.00003 0.00553 0.00358 0.00912 -2.10741 D21 1.03880 -0.00005 0.00413 0.00357 0.00770 1.04650 D22 -3.13149 -0.00009 -0.00227 -0.00176 -0.00403 -3.13552 D23 0.01136 0.00003 -0.00069 0.00014 -0.00055 0.01081 D24 -0.00411 -0.00008 -0.00083 -0.00174 -0.00257 -0.00668 D25 3.13874 0.00004 0.00075 0.00016 0.00091 3.13965 D26 -3.14027 -0.00003 -0.00183 0.00386 0.00203 -3.13824 D27 -0.00684 -0.00002 -0.00184 0.00245 0.00061 -0.00623 D28 0.00374 0.00002 0.00312 -0.00195 0.00118 0.00492 D29 3.13717 0.00002 0.00311 -0.00336 -0.00024 3.13693 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.034624 0.001800 NO RMS Displacement 0.010788 0.001200 NO Predicted change in Energy=-8.913364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309302 1.059155 -0.141259 2 6 0 1.852357 1.212850 -0.077125 3 6 0 2.372880 1.277551 1.337733 4 6 0 3.221183 0.400813 1.887584 5 6 0 -0.927962 0.127577 -2.139764 6 6 0 -0.222431 1.101269 -1.552659 7 1 0 0.018024 0.118651 0.343033 8 1 0 2.322818 0.379327 -0.613724 9 1 0 2.001072 2.110406 1.937925 10 1 0 3.559193 0.493777 2.915505 11 1 0 -1.283912 0.210669 -3.162441 12 1 0 0.010703 2.007271 -2.115714 13 1 0 -1.178155 -0.792518 -1.616489 14 1 0 3.614467 -0.443973 1.326567 15 1 0 -0.146909 1.871478 0.447175 16 1 0 2.133055 2.133040 -0.614019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552016 0.000000 3 C 2.548228 1.508958 0.000000 4 C 3.609524 2.528471 1.338142 0.000000 5 C 2.528375 3.628012 4.930617 5.788747 0.000000 6 C 1.508829 2.548411 3.888583 4.917762 1.338111 7 H 1.097237 2.176829 2.806747 3.567279 2.656924 8 H 2.177071 1.097284 2.148837 2.657830 3.599965 9 H 2.879274 2.210916 1.091841 2.100931 5.397999 10 H 4.497249 3.519402 2.123913 1.086055 6.769373 11 H 3.519347 4.512176 5.895925 6.770139 1.086036 12 H 2.210556 2.859832 4.247195 5.377200 2.101171 13 H 2.795984 3.946536 5.061864 5.749499 1.087652 14 H 3.916379 2.796506 2.122572 1.087692 5.742455 15 H 1.101930 2.169273 2.737732 3.947363 3.216128 16 H 2.168595 1.101724 2.144461 3.231508 3.964795 6 7 8 9 10 6 C 0.000000 7 H 2.148721 0.000000 8 H 2.807329 2.509066 0.000000 9 H 4.259871 3.231602 3.100172 0.000000 10 H 5.885084 4.392974 3.741280 2.448856 0.000000 11 H 2.123984 3.740568 4.419606 6.357190 7.776712 12 H 1.091889 3.100383 3.201883 4.517100 6.340001 13 H 2.122242 2.469980 3.825647 5.582859 6.681018 14 H 5.039792 3.770715 2.472025 3.082475 1.845847 15 H 2.144355 1.763647 3.074341 2.625499 4.661106 16 H 2.737500 3.073608 1.763950 2.555454 4.144707 11 12 13 14 15 11 H 0.000000 12 H 2.449376 0.000000 13 H 1.845951 3.082438 0.000000 14 H 6.676367 5.553828 5.634918 0.000000 15 H 4.132843 2.571318 3.524067 4.503620 0.000000 16 H 4.676070 2.602937 4.530778 3.549852 2.528394 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 0.573773 -0.260261 0.524380 2 6 0 -0.578923 -0.310501 -0.513658 3 6 0 -1.942758 -0.338491 0.131420 4 6 0 -2.889612 0.593636 -0.027425 5 6 0 2.899052 0.584065 0.002008 6 6 0 1.937991 -0.339592 -0.115293 7 1 0 0.488519 0.659314 1.116867 8 1 0 -0.498613 0.551888 -1.187356 9 1 0 -2.137861 -1.193543 0.781756 10 1 0 -3.854060 0.524765 0.467158 11 1 0 3.864067 0.476083 -0.484368 12 1 0 2.121471 -1.228726 -0.721922 13 1 0 2.756244 1.486071 0.592752 14 1 0 -2.736642 1.462077 -0.664202 15 1 0 0.448081 -1.100479 1.226153 16 1 0 -0.448347 -1.210582 -1.135429 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9382809 1.3681943 1.3335057 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0878650038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559759372 A.U. after 11 cycles Convg = 0.3399D-08 -V/T = 2.0061 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 -0.001148728 -0.000025184 -0.000743072 2 6 0.001211471 0.000211978 0.000811193 3 6 -0.000349260 -0.000182331 -0.000766439 4 6 0.000073204 0.000105210 0.000150331 5 6 0.000180466 -0.000043923 -0.000226012 6 6 0.000332380 -0.000095067 0.000691524 7 1 -0.000021474 0.000006237 0.000116190 8 1 -0.000065763 -0.000036349 -0.000067659 9 1 0.000022172 -0.000081860 0.000082809 10 1 -0.000062249 0.000034525 -0.000004131 11 1 -0.000000007 0.000074197 0.000021654 12 1 -0.000177124 -0.000023772 -0.000053133 13 1 -0.000016216 0.000021977 0.000101512 14 1 -0.000049546 0.000007992 -0.000094904 15 1 0.000127182 0.000041281 0.000066653 16 1 -0.000056507 -0.000014910 -0.000086518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211471 RMS 0.000343022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000738505 RMS 0.000161265 Search for a local minimum. Step number 13 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 8 9 10 11 12 13 DE= -1.15D-05 DEPred=-8.91D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 5.71D-02 DXNew= 3.0798D+00 1.7121D-01 Trust test= 1.29D+00 RLast= 5.71D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00252 0.02147 0.02152 0.02155 Eigenvalues --- 0.02164 0.02211 0.02658 0.03861 0.05081 Eigenvalues --- 0.05387 0.05599 0.06637 0.09734 0.10065 Eigenvalues --- 0.13188 0.13324 0.15867 0.15953 0.16000 Eigenvalues --- 0.16011 0.16017 0.16711 0.21503 0.21846 Eigenvalues --- 0.22032 0.22799 0.31496 0.33723 0.33984 Eigenvalues --- 0.37093 0.37230 0.37230 0.37233 0.37235 Eigenvalues --- 0.37243 0.37276 0.39293 0.46416 0.46539 Eigenvalues --- 0.53840 0.69169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.03052226D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58709 -0.38028 -0.36066 0.14537 0.00848 Iteration 1 RMS(Cart)= 0.01025372 RMS(Int)= 0.00003301 Iteration 2 RMS(Cart)= 0.00005724 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93289 0.00074 0.00175 0.00010 0.00184 2.93473 R2 2.85127 -0.00062 0.00085 -0.00091 -0.00005 2.85122 R3 2.07348 0.00005 -0.00047 0.00023 -0.00024 2.07324 R4 2.08235 0.00002 -0.00057 0.00012 -0.00045 2.08190 R5 2.85152 -0.00073 0.00111 -0.00104 0.00007 2.85159 R6 2.07357 0.00004 -0.00046 0.00020 -0.00027 2.07330 R7 2.08196 0.00001 -0.00043 0.00020 -0.00024 2.08172 R8 2.52872 -0.00010 0.00004 0.00008 0.00012 2.52884 R9 2.06328 -0.00003 -0.00008 0.00001 -0.00007 2.06321 R10 2.05235 -0.00002 -0.00005 -0.00002 -0.00007 2.05228 R11 2.05544 0.00003 -0.00011 0.00007 -0.00004 2.05540 R12 2.52866 -0.00008 0.00005 0.00010 0.00015 2.52881 R13 2.05231 -0.00002 -0.00006 -0.00001 -0.00006 2.05225 R14 2.05537 0.00004 -0.00007 0.00008 0.00000 2.05537 R15 2.06337 -0.00003 -0.00007 -0.00002 -0.00010 2.06328 A1 1.96738 -0.00008 -0.00067 -0.00008 -0.00075 1.96663 A2 1.90771 -0.00002 -0.00047 -0.00006 -0.00052 1.90719 A3 1.89289 -0.00006 -0.00030 -0.00026 -0.00056 1.89232 A4 1.92116 0.00005 -0.00033 0.00024 -0.00010 1.92107 A5 1.91032 0.00013 -0.00026 0.00081 0.00055 1.91087 A6 1.86114 -0.00002 0.00220 -0.00069 0.00151 1.86265 A7 1.96704 -0.00016 -0.00048 -0.00001 -0.00048 1.96656 A8 1.90799 -0.00001 -0.00025 -0.00029 -0.00053 1.90746 A9 1.89218 -0.00003 -0.00011 -0.00006 -0.00017 1.89202 A10 1.92112 0.00007 -0.00055 0.00034 -0.00021 1.92091 A11 1.91052 0.00015 -0.00054 0.00080 0.00027 1.91079 A12 1.86180 -0.00002 0.00207 -0.00085 0.00122 1.86302 A13 2.18446 0.00005 -0.00111 0.00042 -0.00069 2.18377 A14 2.01603 0.00008 0.00007 0.00029 0.00036 2.01639 A15 2.08263 -0.00013 0.00104 -0.00071 0.00033 2.08296 A16 2.12955 -0.00001 0.00026 -0.00009 0.00017 2.12972 A17 2.12486 -0.00010 -0.00041 -0.00019 -0.00060 2.12426 A18 2.02876 0.00011 0.00015 0.00029 0.00044 2.02920 A19 2.12975 -0.00003 0.00023 -0.00014 0.00008 2.12983 A20 2.12440 -0.00007 -0.00037 -0.00009 -0.00045 2.12395 A21 2.02903 0.00010 0.00014 0.00022 0.00036 2.02939 A22 2.18454 0.00004 -0.00091 0.00030 -0.00061 2.18392 A23 2.01561 0.00012 0.00013 0.00042 0.00055 2.01615 A24 2.08301 -0.00016 0.00077 -0.00071 0.00006 2.08307 D1 3.06437 0.00008 0.00459 0.00294 0.00753 3.07190 D2 -1.07651 0.00006 0.00338 0.00316 0.00654 -1.06997 D3 0.94672 0.00001 0.00565 0.00197 0.00761 0.95434 D4 -1.07642 0.00008 0.00336 0.00315 0.00651 -1.06991 D5 1.06588 0.00005 0.00215 0.00337 0.00552 1.07141 D6 3.08912 0.00001 0.00442 0.00218 0.00659 3.09571 D7 0.94627 0.00001 0.00556 0.00215 0.00771 0.95398 D8 3.08857 -0.00001 0.00435 0.00238 0.00672 3.09530 D9 -1.17138 -0.00006 0.00661 0.00118 0.00780 -1.16358 D10 2.11739 -0.00006 -0.01273 -0.00706 -0.01979 2.09760 D11 -1.01495 -0.00007 -0.01190 -0.00695 -0.01885 -1.03380 D12 -0.01746 -0.00002 -0.01141 -0.00711 -0.01852 -0.03598 D13 3.13339 -0.00003 -0.01058 -0.00699 -0.01758 3.11581 D14 -2.05763 -0.00010 -0.01374 -0.00689 -0.02062 -2.07825 D15 1.09322 -0.00011 -0.01291 -0.00677 -0.01968 1.07354 D16 2.06859 0.00001 0.00468 0.00281 0.00749 2.07608 D17 -1.06069 0.00002 0.00422 0.00303 0.00725 -1.05344 D18 -0.06635 0.00008 0.00573 0.00294 0.00867 -0.05768 D19 3.08756 0.00009 0.00527 0.00316 0.00843 3.09599 D20 -2.10741 -0.00003 0.00385 0.00329 0.00715 -2.10026 D21 1.04650 -0.00002 0.00339 0.00351 0.00691 1.05341 D22 -3.13552 0.00003 -0.00067 0.00118 0.00052 -3.13500 D23 0.01081 0.00000 0.00063 -0.00222 -0.00159 0.00923 D24 -0.00668 0.00002 -0.00020 0.00097 0.00077 -0.00591 D25 3.13965 -0.00001 0.00110 -0.00244 -0.00133 3.13832 D26 -3.13824 -0.00004 0.00115 -0.00146 -0.00031 -3.13855 D27 -0.00623 -0.00003 0.00029 -0.00157 -0.00129 -0.00752 D28 0.00492 0.00005 0.00137 0.00265 0.00402 0.00894 D29 3.13693 0.00006 0.00051 0.00254 0.00305 3.13997 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.034074 0.001800 NO RMS Displacement 0.010253 0.001200 NO Predicted change in Energy=-6.072284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305256 1.068786 -0.139661 2 6 0 1.850199 1.213631 -0.076766 3 6 0 2.371664 1.274484 1.337955 4 6 0 3.221526 0.396556 1.883641 5 6 0 -0.918148 0.121674 -2.138946 6 6 0 -0.225395 1.104470 -1.551616 7 1 0 0.009022 0.132934 0.350317 8 1 0 2.314794 0.377051 -0.613431 9 1 0 1.999651 2.104935 1.941272 10 1 0 3.560289 0.485634 2.911621 11 1 0 -1.274517 0.199893 -3.161826 12 1 0 -0.002396 2.012710 -2.115073 13 1 0 -1.160124 -0.799604 -1.613887 14 1 0 3.613595 -0.446342 1.318987 15 1 0 -0.145243 1.888075 0.443041 16 1 0 2.135512 2.132458 -0.613300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552992 0.000000 3 C 2.548667 1.508995 0.000000 4 C 3.612516 2.528111 1.338206 0.000000 5 C 2.528019 3.620594 4.923482 5.778726 0.000000 6 C 1.508800 2.548565 3.888861 4.917661 1.338190 7 H 1.097110 2.177208 2.803683 3.569420 2.656351 8 H 2.177429 1.097143 2.148610 2.656673 3.583899 9 H 2.876606 2.211162 1.091803 2.101156 5.393984 10 H 4.499515 3.519211 2.124038 1.086019 6.759963 11 H 3.519110 4.506563 5.890451 6.760904 1.086002 12 H 2.210858 2.867983 4.254943 5.384732 2.101235 13 H 2.794918 3.934196 5.048638 5.732570 1.087655 14 H 3.920252 2.795211 2.122262 1.087672 5.728581 15 H 1.101692 2.169530 2.740837 3.954123 3.222454 16 H 2.169233 1.101597 2.144595 3.229164 3.961779 6 7 8 9 10 6 C 0.000000 7 H 2.148530 0.000000 8 H 2.803906 2.510973 0.000000 9 H 4.260519 3.222193 3.100227 0.000000 10 H 5.885137 4.392741 3.740192 2.449348 0.000000 11 H 2.124075 3.739934 4.405549 6.355389 7.768124 12 H 1.091838 3.100295 3.209311 4.524448 6.347624 13 H 2.122050 2.468730 3.802695 5.573122 6.664410 14 H 5.038177 3.777146 2.469636 3.082380 1.846050 15 H 2.144555 1.764345 3.074266 2.625318 4.668158 16 H 2.740635 3.073860 1.764538 2.558331 4.143318 11 12 13 14 15 11 H 0.000000 12 H 2.449549 0.000000 13 H 1.846129 3.082309 0.000000 14 H 6.662503 5.560135 5.613817 0.000000 15 H 4.137667 2.565129 3.533349 4.510615 0.000000 16 H 4.675264 2.615399 4.523205 3.545233 2.525357 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 0.575073 -0.279762 0.522814 2 6 0 -0.577318 -0.301914 -0.517997 3 6 0 -1.941730 -0.339180 0.125475 4 6 0 -2.887276 0.596567 -0.019830 5 6 0 2.891380 0.592474 0.008222 6 6 0 1.939468 -0.339485 -0.118542 7 1 0 0.488368 0.623169 1.139944 8 1 0 -0.492978 0.575817 -1.170836 9 1 0 -2.138411 -1.204285 0.761828 10 1 0 -3.852227 0.521577 0.472799 11 1 0 3.857291 0.499245 -0.479347 12 1 0 2.131113 -1.219783 -0.735354 13 1 0 2.740752 1.484750 0.611668 14 1 0 -2.731346 1.475180 -0.641727 15 1 0 0.449304 -1.139726 1.199844 16 1 0 -0.449442 -1.188148 -1.159676 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8363080 1.3712074 1.3353339 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1058761328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559765853 A.U. after 11 cycles Convg = 0.4791D-08 -V/T = 2.0061 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 -0.000661281 0.000034701 -0.000918477 2 6 0.000747276 0.000178485 0.001021366 3 6 -0.000274856 -0.000221408 -0.000799701 4 6 -0.000115770 0.000089582 0.000148911 5 6 -0.000027188 0.000163857 -0.000063170 6 6 0.000264284 -0.000150823 0.000692185 7 1 -0.000044954 -0.000026042 0.000160521 8 1 -0.000002997 -0.000021659 -0.000145487 9 1 0.000050925 -0.000043806 0.000082449 10 1 -0.000014796 0.000050027 -0.000002877 11 1 0.000068307 0.000021710 -0.000024446 12 1 -0.000082787 -0.000046419 -0.000081123 13 1 0.000048880 -0.000039881 0.000032789 14 1 0.000018548 0.000016482 -0.000076161 15 1 0.000028851 0.000007330 0.000149778 16 1 -0.000002444 -0.000012138 -0.000176557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021366 RMS 0.000305442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000737510 RMS 0.000144526 Search for a local minimum. Step number 14 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 8 9 10 11 12 13 14 DE= -6.48D-06 DEPred=-6.07D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 5.52D-02 DXNew= 3.0798D+00 1.6565D-01 Trust test= 1.07D+00 RLast= 5.52D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00208 0.02145 0.02152 0.02155 Eigenvalues --- 0.02164 0.02337 0.02804 0.03900 0.05202 Eigenvalues --- 0.05396 0.05782 0.06638 0.09307 0.10061 Eigenvalues --- 0.13186 0.13290 0.15766 0.15985 0.16000 Eigenvalues --- 0.16009 0.16100 0.16429 0.21396 0.21897 Eigenvalues --- 0.22055 0.22771 0.29943 0.33723 0.33985 Eigenvalues --- 0.37084 0.37230 0.37231 0.37233 0.37235 Eigenvalues --- 0.37241 0.37264 0.39040 0.46410 0.46544 Eigenvalues --- 0.48695 0.66150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.38909963D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54146 -0.22924 -0.79513 0.48756 -0.00465 Iteration 1 RMS(Cart)= 0.00715220 RMS(Int)= 0.00001587 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93473 0.00043 0.00200 0.00010 0.00210 2.93683 R2 2.85122 -0.00063 -0.00083 -0.00066 -0.00149 2.84973 R3 2.07324 0.00011 -0.00008 0.00019 0.00011 2.07335 R4 2.08190 0.00007 -0.00024 0.00013 -0.00010 2.08179 R5 2.85159 -0.00074 -0.00084 -0.00085 -0.00169 2.84990 R6 2.07330 0.00009 -0.00010 0.00016 0.00006 2.07336 R7 2.08172 0.00008 -0.00016 0.00020 0.00003 2.08175 R8 2.52884 -0.00014 0.00007 -0.00010 -0.00003 2.52881 R9 2.06321 -0.00001 -0.00007 0.00008 0.00001 2.06322 R10 2.05228 -0.00001 -0.00008 0.00000 -0.00008 2.05220 R11 2.05540 0.00004 0.00002 0.00002 0.00005 2.05545 R12 2.52881 -0.00013 0.00007 -0.00005 0.00002 2.52883 R13 2.05225 0.00000 -0.00008 0.00002 -0.00006 2.05219 R14 2.05537 0.00004 0.00005 0.00003 0.00008 2.05545 R15 2.06328 -0.00002 -0.00008 0.00005 -0.00003 2.06324 A1 1.96663 -0.00006 -0.00052 0.00008 -0.00043 1.96620 A2 1.90719 -0.00001 -0.00068 -0.00003 -0.00071 1.90648 A3 1.89232 -0.00004 -0.00065 -0.00015 -0.00080 1.89152 A4 1.92107 0.00006 0.00019 0.00037 0.00056 1.92162 A5 1.91087 0.00010 0.00097 0.00030 0.00127 1.91215 A6 1.86265 -0.00006 0.00074 -0.00061 0.00012 1.86277 A7 1.96656 -0.00012 -0.00082 0.00033 -0.00048 1.96607 A8 1.90746 -0.00001 -0.00075 -0.00006 -0.00082 1.90664 A9 1.89202 -0.00002 -0.00041 -0.00008 -0.00049 1.89153 A10 1.92091 0.00008 0.00016 0.00041 0.00056 1.92147 A11 1.91079 0.00014 0.00117 0.00013 0.00130 1.91209 A12 1.86302 -0.00007 0.00073 -0.00079 -0.00006 1.86295 A13 2.18377 0.00013 -0.00027 0.00047 0.00020 2.18398 A14 2.01639 0.00004 0.00058 -0.00006 0.00052 2.01691 A15 2.08296 -0.00017 -0.00031 -0.00041 -0.00072 2.08224 A16 2.12972 -0.00002 0.00005 -0.00013 -0.00009 2.12963 A17 2.12426 -0.00005 -0.00066 0.00013 -0.00053 2.12373 A18 2.02920 0.00007 0.00062 0.00000 0.00061 2.02981 A19 2.12983 -0.00004 -0.00008 -0.00012 -0.00020 2.12963 A20 2.12395 -0.00002 -0.00049 0.00022 -0.00027 2.12368 A21 2.02939 0.00006 0.00056 -0.00009 0.00048 2.02987 A22 2.18392 0.00011 -0.00026 0.00043 0.00016 2.18409 A23 2.01615 0.00007 0.00076 0.00000 0.00076 2.01691 A24 2.08307 -0.00018 -0.00050 -0.00043 -0.00093 2.08213 D1 3.07190 0.00004 0.00442 0.00076 0.00518 3.07708 D2 -1.06997 0.00006 0.00352 0.00146 0.00498 -1.06499 D3 0.95434 -0.00004 0.00376 0.00044 0.00420 0.95853 D4 -1.06991 0.00007 0.00383 0.00126 0.00509 -1.06482 D5 1.07141 0.00009 0.00292 0.00197 0.00489 1.07630 D6 3.09571 -0.00001 0.00316 0.00094 0.00410 3.09982 D7 0.95398 -0.00003 0.00398 0.00043 0.00441 0.95839 D8 3.09530 -0.00001 0.00308 0.00114 0.00421 3.09951 D9 -1.16358 -0.00011 0.00331 0.00011 0.00342 -1.16016 D10 2.09760 -0.00003 -0.01112 -0.00245 -0.01357 2.08403 D11 -1.03380 -0.00002 -0.01047 -0.00164 -0.01211 -1.04590 D12 -0.03598 -0.00002 -0.01003 -0.00273 -0.01276 -0.04874 D13 3.11581 -0.00001 -0.00937 -0.00193 -0.01130 3.10451 D14 -2.07825 -0.00004 -0.01161 -0.00238 -0.01399 -2.09224 D15 1.07354 -0.00003 -0.01095 -0.00157 -0.01253 1.06101 D16 2.07608 0.00000 -0.00038 0.00604 0.00566 2.08174 D17 -1.05344 0.00000 -0.00038 0.00569 0.00530 -1.04813 D18 -0.05768 0.00004 0.00105 0.00560 0.00664 -0.05104 D19 3.09599 0.00004 0.00104 0.00524 0.00628 3.10227 D20 -2.10026 -0.00001 -0.00062 0.00624 0.00562 -2.09464 D21 1.05341 -0.00001 -0.00062 0.00589 0.00526 1.05867 D22 -3.13500 -0.00002 -0.00172 0.00058 -0.00114 -3.13614 D23 0.00923 0.00004 -0.00059 0.00285 0.00225 0.01148 D24 -0.00591 -0.00002 -0.00171 0.00095 -0.00076 -0.00667 D25 3.13832 0.00004 -0.00058 0.00322 0.00263 3.14095 D26 -3.13855 0.00005 0.00039 0.00227 0.00266 -3.13589 D27 -0.00752 0.00004 -0.00029 0.00144 0.00115 -0.00637 D28 0.00894 -0.00003 0.00122 -0.00027 0.00095 0.00989 D29 3.13997 -0.00004 0.00054 -0.00110 -0.00055 3.13942 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.023387 0.001800 NO RMS Displacement 0.007151 0.001200 NO Predicted change in Energy=-3.012467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302010 1.075460 -0.138469 2 6 0 1.848717 1.213603 -0.076365 3 6 0 2.370256 1.271634 1.337496 4 6 0 3.221081 0.393380 1.881115 5 6 0 -0.912179 0.118522 -2.137940 6 6 0 -0.227741 1.106793 -1.550022 7 1 0 0.002271 0.143110 0.356164 8 1 0 2.308533 0.374702 -0.613586 9 1 0 1.998243 2.100370 1.943181 10 1 0 3.560704 0.481239 2.908871 11 1 0 -1.266255 0.193212 -3.161846 12 1 0 -0.010905 2.015875 -2.114489 13 1 0 -1.147748 -0.804309 -1.612601 14 1 0 3.615182 -0.446588 1.313468 15 1 0 -0.143808 1.899429 0.441121 16 1 0 2.137324 2.130911 -0.613771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554105 0.000000 3 C 2.548450 1.508103 0.000000 4 C 3.614544 2.527425 1.338191 0.000000 5 C 2.527423 3.615500 4.917591 5.771671 0.000000 6 C 1.508011 2.548480 3.887740 4.916912 1.338201 7 H 1.097171 2.177705 2.800702 3.570553 2.656572 8 H 2.177827 1.097174 2.148259 2.656430 3.572432 9 H 2.874181 2.210719 1.091810 2.100714 5.390160 10 H 4.500941 3.518365 2.123937 1.085977 6.753410 11 H 3.518327 4.501604 5.884836 6.753348 1.085971 12 H 2.210644 2.873288 4.259111 5.389163 2.100664 13 H 2.794351 3.925658 5.038747 5.720767 1.087699 14 H 3.924520 2.794328 2.121958 1.087697 5.720888 15 H 1.101637 2.169863 2.741921 3.957808 3.227008 16 H 2.169854 1.101614 2.144774 3.227692 3.958822 6 7 8 9 10 6 C 0.000000 7 H 2.148286 0.000000 8 H 2.800992 2.512547 0.000000 9 H 4.259656 3.214560 3.100204 0.000000 10 H 5.884331 4.392390 3.739918 2.448555 0.000000 11 H 2.123940 3.740062 4.393823 6.352598 7.761192 12 H 1.091820 3.100250 3.213402 4.528631 6.351822 13 H 2.121942 2.469045 3.786024 5.565789 6.653260 14 H 5.037918 3.783820 2.468883 3.081886 1.846387 15 H 2.144754 1.764431 3.074277 2.623918 4.671666 16 H 2.742065 3.074180 1.764535 2.560914 4.142033 11 12 13 14 15 11 H 0.000000 12 H 2.448461 0.000000 13 H 1.846416 3.081840 0.000000 14 H 6.653285 5.564451 5.601370 0.000000 15 H 4.141551 2.561712 3.540603 4.516059 0.000000 16 H 4.672443 2.623029 4.517176 3.541442 2.523875 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 0.576185 -0.293283 0.521419 2 6 0 -0.576416 -0.295462 -0.521054 3 6 0 -1.940223 -0.339251 0.121198 4 6 0 -2.885536 0.598232 -0.013951 5 6 0 2.886072 0.597703 0.013055 6 6 0 1.939999 -0.339263 -0.120449 7 1 0 0.487915 0.597423 1.155954 8 1 0 -0.488597 0.592809 -1.159062 9 1 0 -2.138058 -1.211189 0.747804 10 1 0 -3.850917 0.517424 0.476818 11 1 0 3.851367 0.515276 -0.477603 12 1 0 2.137333 -1.212543 -0.745359 13 1 0 2.730122 1.483907 0.624130 14 1 0 -2.729530 1.482444 -0.627885 15 1 0 0.449448 -1.166409 1.181110 16 1 0 -0.449571 -1.171201 -1.177214 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7727895 1.3735314 1.3369262 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1404596630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914746. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559769932 A.U. after 10 cycles Convg = 0.4301D-08 -V/T = 2.0061 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 -0.000149454 0.000041301 -0.000514291 2 6 0.000168115 0.000062264 0.000575799 3 6 -0.000116596 -0.000106094 -0.000386724 4 6 0.000047182 0.000149154 0.000002681 5 6 0.000041158 0.000088268 -0.000012121 6 6 0.000107334 -0.000092327 0.000327135 7 1 -0.000034303 -0.000017819 0.000096242 8 1 0.000019773 -0.000001232 -0.000108578 9 1 -0.000005424 -0.000031727 0.000053849 10 1 -0.000028848 -0.000005679 0.000021011 11 1 0.000007636 0.000008715 -0.000015155 12 1 -0.000016943 -0.000013153 -0.000037744 13 1 -0.000001703 -0.000019483 -0.000005461 14 1 -0.000044776 -0.000054803 0.000018375 15 1 -0.000017715 -0.000006454 0.000108974 16 1 0.000024564 -0.000000930 -0.000123995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575799 RMS 0.000148057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000336473 RMS 0.000067785 Search for a local minimum. Step number 15 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 8 9 10 11 12 13 14 15 DE= -4.08D-06 DEPred=-3.01D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 3.75D-02 DXNew= 3.0798D+00 1.1244D-01 Trust test= 1.35D+00 RLast= 3.75D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00213 0.02147 0.02153 0.02156 Eigenvalues --- 0.02163 0.02502 0.02983 0.03938 0.05378 Eigenvalues --- 0.05417 0.05995 0.06627 0.08008 0.10044 Eigenvalues --- 0.13183 0.13279 0.15337 0.15980 0.15992 Eigenvalues --- 0.16000 0.16045 0.16265 0.20833 0.21926 Eigenvalues --- 0.21988 0.22475 0.28356 0.33722 0.33978 Eigenvalues --- 0.36550 0.37134 0.37230 0.37231 0.37234 Eigenvalues --- 0.37236 0.37246 0.37438 0.40524 0.46426 Eigenvalues --- 0.46553 0.63431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.75678197D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21062 0.11832 -0.66049 0.23013 0.10142 Iteration 1 RMS(Cart)= 0.00118389 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93683 0.00008 0.00075 -0.00012 0.00063 2.93746 R2 2.84973 -0.00030 -0.00108 -0.00011 -0.00119 2.84854 R3 2.07335 0.00007 0.00018 0.00005 0.00023 2.07358 R4 2.08179 0.00006 0.00011 0.00006 0.00017 2.08196 R5 2.84990 -0.00034 -0.00126 -0.00010 -0.00136 2.84855 R6 2.07336 0.00006 0.00015 0.00006 0.00021 2.07357 R7 2.08175 0.00007 0.00009 0.00012 0.00021 2.08196 R8 2.52881 -0.00006 -0.00001 -0.00005 -0.00006 2.52876 R9 2.06322 0.00001 0.00001 0.00005 0.00006 2.06328 R10 2.05220 0.00001 -0.00003 0.00002 -0.00001 2.05219 R11 2.05545 0.00002 0.00006 0.00000 0.00006 2.05551 R12 2.52883 -0.00007 0.00001 -0.00009 -0.00007 2.52876 R13 2.05219 0.00001 -0.00002 0.00002 0.00000 2.05219 R14 2.05545 0.00002 0.00007 -0.00001 0.00006 2.05551 R15 2.06324 0.00000 0.00000 0.00004 0.00003 2.06328 A1 1.96620 -0.00003 -0.00002 -0.00002 -0.00005 1.96615 A2 1.90648 0.00000 -0.00031 0.00005 -0.00025 1.90622 A3 1.89152 -0.00001 -0.00037 0.00000 -0.00036 1.89115 A4 1.92162 0.00004 0.00038 0.00020 0.00058 1.92220 A5 1.91215 0.00005 0.00082 -0.00002 0.00080 1.91295 A6 1.86277 -0.00005 -0.00055 -0.00022 -0.00077 1.86200 A7 1.96607 -0.00003 -0.00020 0.00017 -0.00004 1.96604 A8 1.90664 -0.00001 -0.00043 0.00002 -0.00041 1.90623 A9 1.89153 -0.00001 -0.00026 -0.00006 -0.00032 1.89121 A10 1.92147 0.00005 0.00045 0.00026 0.00071 1.92218 A11 1.91209 0.00005 0.00093 -0.00005 0.00088 1.91297 A12 1.86295 -0.00005 -0.00051 -0.00038 -0.00089 1.86206 A13 2.18398 0.00010 0.00039 0.00022 0.00061 2.18459 A14 2.01691 0.00000 0.00032 -0.00012 0.00020 2.01710 A15 2.08224 -0.00010 -0.00071 -0.00010 -0.00081 2.08143 A16 2.12963 -0.00002 -0.00011 -0.00006 -0.00017 2.12946 A17 2.12373 0.00001 -0.00022 0.00024 0.00002 2.12375 A18 2.02981 0.00000 0.00034 -0.00017 0.00016 2.02998 A19 2.12963 -0.00002 -0.00018 -0.00003 -0.00021 2.12942 A20 2.12368 0.00002 -0.00010 0.00021 0.00011 2.12379 A21 2.02987 0.00000 0.00028 -0.00018 0.00010 2.02997 A22 2.18409 0.00009 0.00033 0.00017 0.00051 2.18459 A23 2.01691 0.00000 0.00041 -0.00016 0.00025 2.01716 A24 2.08213 -0.00009 -0.00075 -0.00002 -0.00077 2.08137 D1 3.07708 0.00000 0.00079 -0.00016 0.00063 3.07771 D2 -1.06499 0.00003 0.00091 0.00030 0.00121 -1.06377 D3 0.95853 -0.00004 -0.00007 -0.00017 -0.00024 0.95829 D4 -1.06482 0.00003 0.00104 0.00011 0.00116 -1.06367 D5 1.07630 0.00006 0.00117 0.00057 0.00174 1.07804 D6 3.09982 -0.00001 0.00019 0.00010 0.00029 3.10010 D7 0.95839 -0.00003 0.00002 -0.00011 -0.00010 0.95829 D8 3.09951 0.00000 0.00014 0.00035 0.00049 3.10000 D9 -1.16016 -0.00007 -0.00084 -0.00013 -0.00097 -1.16112 D10 2.08403 0.00000 -0.00156 -0.00074 -0.00230 2.08173 D11 -1.04590 0.00000 -0.00146 -0.00051 -0.00196 -1.04787 D12 -0.04874 -0.00001 -0.00143 -0.00093 -0.00236 -0.05110 D13 3.10451 -0.00001 -0.00133 -0.00070 -0.00202 3.10249 D14 -2.09224 0.00000 -0.00147 -0.00077 -0.00224 -2.09448 D15 1.06101 0.00000 -0.00136 -0.00054 -0.00190 1.05912 D16 2.08174 -0.00001 -0.00123 0.00237 0.00113 2.08287 D17 -1.04813 0.00000 -0.00080 0.00222 0.00143 -1.04671 D18 -0.05104 -0.00001 -0.00087 0.00204 0.00117 -0.04986 D19 3.10227 0.00000 -0.00043 0.00189 0.00147 3.10374 D20 -2.09464 0.00000 -0.00106 0.00237 0.00132 -2.09332 D21 1.05867 0.00001 -0.00062 0.00223 0.00161 1.06029 D22 -3.13614 0.00003 0.00112 -0.00073 0.00039 -3.13575 D23 0.01148 -0.00005 0.00023 -0.00201 -0.00177 0.00971 D24 -0.00667 0.00002 0.00067 -0.00058 0.00009 -0.00657 D25 3.14095 -0.00006 -0.00021 -0.00186 -0.00207 3.13889 D26 -3.13589 0.00000 -0.00023 0.00046 0.00023 -3.13566 D27 -0.00637 0.00000 -0.00034 0.00022 -0.00011 -0.00648 D28 0.00989 0.00000 0.00086 -0.00061 0.00025 0.01014 D29 3.13942 0.00000 0.00075 -0.00085 -0.00009 3.13933 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.003706 0.001800 NO RMS Displacement 0.001184 0.001200 YES Predicted change in Energy=-8.415423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301518 1.076267 -0.138246 2 6 0 1.848656 1.213448 -0.076371 3 6 0 2.370150 1.271145 1.336756 4 6 0 3.221394 0.393483 1.880605 5 6 0 -0.911070 0.118240 -2.137824 6 6 0 -0.228067 1.107030 -1.549200 7 1 0 0.001396 0.144544 0.357609 8 1 0 2.307483 0.374317 -0.614305 9 1 0 1.997773 2.099289 1.943080 10 1 0 3.560393 0.481604 2.908538 11 1 0 -1.264774 0.193196 -3.161841 12 1 0 -0.012431 2.016299 -2.113860 13 1 0 -1.145787 -0.805189 -1.613089 14 1 0 3.614865 -0.447255 1.313602 15 1 0 -0.143348 1.900682 0.441612 16 1 0 2.137533 2.130241 -0.614739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554439 0.000000 3 C 2.548106 1.507386 0.000000 4 C 3.614917 2.527153 1.338162 0.000000 5 C 2.527153 3.614576 4.916127 5.770683 0.000000 6 C 1.507381 2.548201 3.886696 4.916450 1.338162 7 H 1.097294 2.177903 2.799813 3.570696 2.657155 8 H 2.177903 1.097286 2.148224 2.657098 3.570122 9 H 2.873285 2.210233 1.091841 2.100220 5.388850 10 H 4.500754 3.517858 2.123806 1.085971 6.752169 11 H 3.517843 4.500499 5.883199 6.752190 1.085972 12 H 2.210266 2.873948 4.258955 5.389517 2.100180 13 H 2.794590 3.924676 5.037317 5.719701 1.087731 14 H 3.925207 2.794540 2.121969 1.087728 5.719809 15 H 1.101726 2.169948 2.741400 3.957756 3.228001 16 H 2.169990 1.101726 2.144875 3.227665 3.957514 6 7 8 9 10 6 C 0.000000 7 H 2.148244 0.000000 8 H 2.799984 2.513056 0.000000 9 H 4.258516 3.212517 3.100269 0.000000 10 H 5.883453 4.391732 3.740550 2.447611 0.000000 11 H 2.123786 3.740600 4.391329 6.351191 7.759828 12 H 1.091838 3.100293 3.213529 4.528417 6.351759 13 H 2.121997 2.470157 3.783369 5.564557 6.651999 14 H 5.037813 3.784350 2.470031 3.081577 1.846501 15 H 2.144852 1.764094 3.074300 2.622641 4.670889 16 H 2.741577 3.074335 1.764129 2.561822 4.141982 11 12 13 14 15 11 H 0.000000 12 H 2.447516 0.000000 13 H 1.846500 3.081568 0.000000 14 H 6.652116 5.565417 5.599772 0.000000 15 H 4.142219 2.561433 3.542374 4.516341 0.000000 16 H 4.670714 2.623488 4.515932 3.541821 2.524083 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 0.576404 -0.295190 0.521254 2 6 0 -0.576328 -0.294220 -0.521574 3 6 0 -1.939552 -0.339127 0.120154 4 6 0 -2.885420 0.598021 -0.013139 5 6 0 2.885201 0.598268 0.013625 6 6 0 1.939693 -0.339139 -0.120391 7 1 0 0.487480 0.593463 1.158781 8 1 0 -0.487373 0.595575 -1.157489 9 1 0 -2.137468 -1.211874 0.745661 10 1 0 -3.850474 0.515778 0.478024 11 1 0 3.850287 0.516726 -0.477594 12 1 0 2.138049 -1.211358 -0.746489 13 1 0 2.729051 1.483840 0.625621 14 1 0 -2.729458 1.484248 -0.624227 15 1 0 0.448858 -1.170096 1.178575 16 1 0 -0.448937 -1.167986 -1.180440 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7683669 1.3740157 1.3373545 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1600879146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914746. SCF Done: E(RB3LYP) = -234.559770969 A.U. after 8 cycles Convg = 0.5713D-08 -V/T = 2.0061 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 0.000014309 0.000004417 -0.000086948 2 6 -0.000029947 -0.000014627 0.000097792 3 6 -0.000005126 0.000006721 -0.000042494 4 6 -0.000022223 -0.000005031 0.000000655 5 6 -0.000000263 0.000006554 0.000004461 6 6 0.000008856 0.000000543 0.000040352 7 1 -0.000006054 -0.000001487 0.000006404 8 1 0.000010727 0.000003300 -0.000015197 9 1 0.000006622 0.000011588 -0.000000033 10 1 -0.000006344 -0.000008396 0.000011214 11 1 0.000007087 -0.000008390 -0.000011547 12 1 0.000007556 0.000007582 0.000000515 13 1 -0.000003601 -0.000002099 -0.000015671 14 1 0.000018243 0.000004664 0.000011813 15 1 -0.000012801 -0.000003609 0.000016511 16 1 0.000012961 -0.000001731 -0.000017827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097792 RMS 0.000023067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034339 RMS 0.000010866 Search for a local minimum. Step number 16 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 8 9 10 11 12 13 14 15 16 DE= -1.04D-06 DEPred=-8.42D-07 R= 1.23D+00 SS= 1.41D+00 RLast= 8.00D-03 DXNew= 3.0798D+00 2.3990D-02 Trust test= 1.23D+00 RLast= 8.00D-03 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00213 0.02128 0.02149 0.02156 Eigenvalues --- 0.02164 0.02635 0.03149 0.04002 0.05156 Eigenvalues --- 0.05395 0.05518 0.06643 0.07690 0.10039 Eigenvalues --- 0.13184 0.13327 0.15353 0.15893 0.15994 Eigenvalues --- 0.16000 0.16017 0.16437 0.20382 0.21728 Eigenvalues --- 0.21982 0.22332 0.27770 0.33716 0.33750 Eigenvalues --- 0.34720 0.37108 0.37230 0.37231 0.37234 Eigenvalues --- 0.37236 0.37247 0.37286 0.40036 0.46428 Eigenvalues --- 0.46558 0.63716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.46039064D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89509 0.18538 -0.10889 -0.06724 0.09565 Iteration 1 RMS(Cart)= 0.00088846 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93746 0.00000 -0.00007 0.00004 -0.00004 2.93743 R2 2.84854 -0.00003 -0.00013 -0.00002 -0.00016 2.84838 R3 2.07358 0.00001 0.00005 -0.00001 0.00004 2.07362 R4 2.08196 0.00001 0.00005 0.00001 0.00006 2.08202 R5 2.84855 -0.00003 -0.00017 0.00000 -0.00017 2.84838 R6 2.07357 0.00001 0.00004 0.00000 0.00005 2.07362 R7 2.08196 0.00001 0.00003 0.00002 0.00005 2.08201 R8 2.52876 0.00001 -0.00001 0.00002 0.00001 2.52877 R9 2.06328 0.00000 0.00001 0.00001 0.00001 2.06329 R10 2.05219 0.00001 0.00000 0.00001 0.00001 2.05220 R11 2.05551 0.00000 0.00001 -0.00001 0.00001 2.05551 R12 2.52876 0.00001 0.00000 0.00001 0.00001 2.52877 R13 2.05219 0.00001 0.00000 0.00001 0.00001 2.05220 R14 2.05551 0.00000 0.00001 -0.00001 0.00000 2.05551 R15 2.06328 0.00001 0.00001 0.00001 0.00002 2.06329 A1 1.96615 0.00001 0.00007 0.00002 0.00009 1.96624 A2 1.90622 0.00000 0.00001 0.00001 0.00002 1.90624 A3 1.89115 0.00000 0.00000 0.00000 0.00000 1.89116 A4 1.92220 0.00000 0.00005 0.00005 0.00010 1.92230 A5 1.91295 0.00000 0.00006 -0.00006 0.00000 1.91295 A6 1.86200 -0.00001 -0.00021 -0.00002 -0.00023 1.86177 A7 1.96604 0.00003 0.00002 0.00012 0.00014 1.96617 A8 1.90623 -0.00001 0.00000 0.00001 0.00001 1.90624 A9 1.89121 0.00000 -0.00001 -0.00004 -0.00005 1.89116 A10 1.92218 0.00000 0.00006 0.00007 0.00013 1.92231 A11 1.91297 -0.00001 0.00009 -0.00009 0.00000 1.91298 A12 1.86206 -0.00001 -0.00017 -0.00009 -0.00026 1.86181 A13 2.18459 0.00002 0.00010 0.00005 0.00015 2.18474 A14 2.01710 -0.00001 0.00001 -0.00005 -0.00003 2.01707 A15 2.08143 -0.00001 -0.00012 0.00000 -0.00012 2.08131 A16 2.12946 0.00000 -0.00003 -0.00001 -0.00004 2.12942 A17 2.12375 0.00002 0.00001 0.00010 0.00011 2.12386 A18 2.02998 -0.00001 0.00002 -0.00009 -0.00008 2.02990 A19 2.12942 0.00000 -0.00003 0.00002 -0.00001 2.12941 A20 2.12379 0.00001 0.00002 0.00006 0.00008 2.12387 A21 2.02997 -0.00001 0.00001 -0.00008 -0.00007 2.02990 A22 2.18459 0.00002 0.00009 0.00004 0.00014 2.18473 A23 2.01716 -0.00002 0.00001 -0.00008 -0.00007 2.01709 A24 2.08137 0.00000 -0.00011 0.00004 -0.00007 2.08130 D1 3.07771 -0.00001 -0.00055 -0.00027 -0.00082 3.07689 D2 -1.06377 0.00000 -0.00046 -0.00009 -0.00056 -1.06433 D3 0.95829 -0.00001 -0.00067 -0.00021 -0.00088 0.95741 D4 -1.06367 0.00000 -0.00043 -0.00019 -0.00062 -1.06428 D5 1.07804 0.00001 -0.00035 -0.00001 -0.00035 1.07769 D6 3.10010 0.00000 -0.00055 -0.00013 -0.00068 3.09943 D7 0.95829 -0.00001 -0.00067 -0.00021 -0.00088 0.95741 D8 3.10000 0.00000 -0.00059 -0.00003 -0.00062 3.09938 D9 -1.16112 -0.00001 -0.00079 -0.00015 -0.00094 -1.16207 D10 2.08173 0.00000 0.00161 -0.00026 0.00135 2.08308 D11 -1.04787 0.00000 0.00153 -0.00028 0.00126 -1.04661 D12 -0.05110 0.00000 0.00151 -0.00032 0.00119 -0.04991 D13 3.10249 0.00000 0.00144 -0.00034 0.00110 3.10359 D14 -2.09448 0.00001 0.00171 -0.00029 0.00142 -2.09306 D15 1.05912 0.00001 0.00163 -0.00031 0.00132 1.06044 D16 2.08287 0.00000 -0.00082 0.00018 -0.00064 2.08224 D17 -1.04671 0.00000 -0.00074 0.00008 -0.00066 -1.04737 D18 -0.04986 -0.00001 -0.00088 0.00004 -0.00084 -0.05070 D19 3.10374 -0.00001 -0.00079 -0.00007 -0.00086 3.10288 D20 -2.09332 0.00001 -0.00076 0.00016 -0.00061 -2.09392 D21 1.06029 0.00000 -0.00068 0.00005 -0.00063 1.05966 D22 -3.13575 0.00000 0.00024 -0.00002 0.00021 -3.13553 D23 0.00971 0.00001 0.00046 0.00002 0.00048 0.01019 D24 -0.00657 0.00001 0.00015 0.00008 0.00024 -0.00633 D25 3.13889 0.00002 0.00038 0.00013 0.00051 3.13939 D26 -3.13566 0.00001 0.00000 0.00004 0.00005 -3.13562 D27 -0.00648 0.00001 0.00008 0.00006 0.00014 -0.00634 D28 0.01014 0.00000 -0.00018 0.00011 -0.00006 0.01008 D29 3.13933 0.00000 -0.00010 0.00013 0.00003 3.13936 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002850 0.001800 NO RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-6.529857D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301765 1.075398 -0.138353 2 6 0 1.848823 1.213209 -0.076372 3 6 0 2.370334 1.271399 1.336632 4 6 0 3.221414 0.393898 1.881006 5 6 0 -0.911806 0.118754 -2.138022 6 6 0 -0.227911 1.106798 -1.549171 7 1 0 0.001999 0.143323 0.357102 8 1 0 2.308049 0.374290 -0.614350 9 1 0 1.998132 2.099904 1.942583 10 1 0 3.560197 0.482445 2.908982 11 1 0 -1.265455 0.194280 -3.162024 12 1 0 -0.011619 2.016044 -2.113636 13 1 0 -1.147295 -0.804659 -1.613609 14 1 0 3.615197 -0.446993 1.314442 15 1 0 -0.143481 1.899242 0.442085 16 1 0 2.137342 2.130012 -0.614967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554421 0.000000 3 C 2.548132 1.507296 0.000000 4 C 3.614776 2.527174 1.338166 0.000000 5 C 2.527172 3.615149 4.916732 5.771638 0.000000 6 C 1.507298 2.548192 3.886622 4.916521 1.338166 7 H 1.097314 2.177915 2.800187 3.570672 2.657309 8 H 2.177912 1.097312 2.148258 2.657333 3.571322 9 H 2.873599 2.210136 1.091848 2.100158 5.389252 10 H 4.500581 3.517834 2.123795 1.085978 6.753024 11 H 3.517831 4.500910 5.883626 6.753073 1.085980 12 H 2.210151 2.873366 4.258233 5.388972 2.100153 13 H 2.794775 3.925762 5.038616 5.721407 1.087730 14 H 3.925191 2.794765 2.122038 1.087731 5.721305 15 H 1.101759 2.169958 2.741108 3.957155 3.227602 16 H 2.169958 1.101751 2.144817 3.227876 3.957545 6 7 8 9 10 6 C 0.000000 7 H 2.148260 0.000000 8 H 2.800277 2.512952 0.000000 9 H 4.258389 3.213488 3.100273 0.000000 10 H 5.883426 4.391795 3.740781 2.447478 0.000000 11 H 2.123790 3.740760 4.392377 6.351332 7.760611 12 H 1.091848 3.100293 3.213110 4.527587 6.351101 13 H 2.122048 2.470476 3.785214 5.565672 6.653642 14 H 5.038256 3.784200 2.470502 3.081582 1.846467 15 H 2.144807 1.763984 3.074335 2.622645 4.670131 16 H 2.741190 3.074336 1.764001 2.561513 4.142126 11 12 13 14 15 11 H 0.000000 12 H 2.447457 0.000000 13 H 1.846465 3.081583 0.000000 14 H 6.653626 5.565255 5.602030 0.000000 15 H 4.141899 2.561785 3.541836 4.515915 0.000000 16 H 4.670502 2.622409 4.516461 3.542263 2.524434 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 0.576348 -0.293685 0.521432 2 6 0 -0.576464 -0.294616 -0.521280 3 6 0 -1.939620 -0.339128 0.120409 4 6 0 -2.885703 0.597710 -0.013566 5 6 0 2.885873 0.597550 0.013109 6 6 0 1.939554 -0.339161 -0.120089 7 1 0 0.487530 0.596172 1.157329 8 1 0 -0.487748 0.594193 -1.158649 9 1 0 -2.137442 -1.211407 0.746610 10 1 0 -3.850642 0.515693 0.477877 11 1 0 3.850862 0.514773 -0.478109 12 1 0 2.137244 -1.212106 -0.745403 13 1 0 2.730561 1.483828 0.624293 14 1 0 -2.730238 1.483324 -0.625674 15 1 0 0.448671 -1.167231 1.180589 16 1 0 -0.448723 -1.169259 -1.178955 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7778995 1.3737244 1.3371778 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1583781952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4914746. SCF Done: E(RB3LYP) = -234.559771049 A.U. after 7 cycles Convg = 0.7517D-08 -V/T = 2.0061 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 -0.000000927 -0.000002066 -0.000002844 2 6 -0.000004223 -0.000006745 0.000004364 3 6 0.000000559 0.000008039 0.000007233 4 6 -0.000002889 -0.000000415 -0.000003690 5 6 0.000005906 -0.000000639 -0.000000414 6 6 -0.000000321 0.000004877 -0.000005690 7 1 -0.000000489 -0.000000268 -0.000007654 8 1 0.000001820 -0.000001311 0.000006004 9 1 -0.000007488 0.000001315 0.000001251 10 1 -0.000003814 -0.000002575 0.000005755 11 1 0.000003818 -0.000001918 -0.000005224 12 1 0.000006037 0.000004512 0.000000977 13 1 0.000002945 -0.000000161 -0.000009026 14 1 -0.000002417 -0.000001947 0.000010490 15 1 -0.000001637 -0.000000578 0.000000509 16 1 0.000003119 -0.000000122 -0.000002042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010490 RMS 0.000004259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008117 RMS 0.000002824 Search for a local minimum. Step number 17 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 8 9 10 11 12 13 14 15 16 17 DE= -8.04D-08 DEPred=-6.53D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.31D-03 DXMaxT set to 1.83D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00207 0.01831 0.02149 0.02158 Eigenvalues --- 0.02168 0.02884 0.03445 0.04076 0.04995 Eigenvalues --- 0.05398 0.05573 0.06635 0.07696 0.10042 Eigenvalues --- 0.13186 0.13310 0.15582 0.15750 0.15990 Eigenvalues --- 0.16000 0.16014 0.16282 0.20651 0.21409 Eigenvalues --- 0.21956 0.22065 0.27444 0.33692 0.33723 Eigenvalues --- 0.35127 0.37128 0.37223 0.37230 0.37231 Eigenvalues --- 0.37237 0.37244 0.37270 0.40209 0.46436 Eigenvalues --- 0.46552 0.63844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.00459728D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10719 -0.09518 -0.03062 0.01545 0.00317 Iteration 1 RMS(Cart)= 0.00031984 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93743 0.00000 -0.00004 0.00004 0.00000 2.93742 R2 2.84838 0.00000 0.00000 -0.00001 -0.00001 2.84837 R3 2.07362 0.00000 0.00001 -0.00001 0.00000 2.07362 R4 2.08202 0.00000 0.00001 0.00000 0.00001 2.08204 R5 2.84838 0.00000 0.00000 0.00000 -0.00001 2.84837 R6 2.07362 0.00000 0.00001 0.00000 0.00000 2.07362 R7 2.08201 0.00000 0.00001 0.00001 0.00001 2.08202 R8 2.52877 0.00000 0.00000 0.00000 0.00000 2.52877 R9 2.06329 0.00000 0.00000 0.00000 0.00001 2.06330 R10 2.05220 0.00000 0.00000 0.00000 0.00001 2.05221 R11 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R12 2.52877 0.00000 0.00000 0.00000 0.00000 2.52877 R13 2.05220 0.00000 0.00000 0.00000 0.00000 2.05221 R14 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R15 2.06329 0.00000 0.00000 0.00000 0.00001 2.06330 A1 1.96624 0.00000 0.00002 0.00000 0.00002 1.96626 A2 1.90624 0.00000 0.00001 0.00000 0.00001 1.90625 A3 1.89116 0.00000 0.00001 -0.00001 0.00001 1.89116 A4 1.92230 0.00000 0.00001 0.00001 0.00002 1.92232 A5 1.91295 0.00000 -0.00002 -0.00002 -0.00003 1.91292 A6 1.86177 0.00000 -0.00004 0.00002 -0.00002 1.86174 A7 1.96617 0.00001 0.00002 0.00002 0.00005 1.96622 A8 1.90624 0.00000 0.00001 0.00000 0.00002 1.90626 A9 1.89116 0.00000 0.00000 -0.00002 -0.00002 1.89115 A10 1.92231 0.00000 0.00001 0.00001 0.00002 1.92233 A11 1.91298 0.00000 -0.00001 -0.00002 -0.00004 1.91294 A12 1.86181 0.00000 -0.00004 0.00001 -0.00004 1.86177 A13 2.18474 0.00000 0.00002 -0.00001 0.00002 2.18476 A14 2.01707 0.00000 -0.00001 -0.00001 -0.00002 2.01705 A15 2.08131 0.00000 -0.00001 0.00002 0.00001 2.08132 A16 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A17 2.12386 0.00001 0.00002 0.00002 0.00004 2.12390 A18 2.02990 -0.00001 -0.00002 -0.00002 -0.00004 2.02986 A19 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A20 2.12387 0.00000 0.00002 0.00001 0.00002 2.12390 A21 2.02990 0.00000 -0.00002 -0.00002 -0.00003 2.02986 A22 2.18473 0.00000 0.00002 0.00000 0.00002 2.18475 A23 2.01709 -0.00001 -0.00002 -0.00002 -0.00004 2.01705 A24 2.08130 0.00000 0.00000 0.00002 0.00002 2.08133 D1 3.07689 -0.00001 -0.00020 -0.00020 -0.00040 3.07649 D2 -1.06433 0.00000 -0.00016 -0.00017 -0.00033 -1.06466 D3 0.95741 0.00000 -0.00020 -0.00017 -0.00037 0.95704 D4 -1.06428 -0.00001 -0.00017 -0.00018 -0.00035 -1.06464 D5 1.07769 0.00000 -0.00013 -0.00016 -0.00028 1.07740 D6 3.09943 0.00000 -0.00017 -0.00016 -0.00033 3.09910 D7 0.95741 0.00000 -0.00020 -0.00017 -0.00037 0.95703 D8 3.09938 0.00000 -0.00016 -0.00014 -0.00030 3.09907 D9 -1.16207 0.00000 -0.00020 -0.00015 -0.00035 -1.16241 D10 2.08308 0.00000 0.00043 -0.00009 0.00035 2.08342 D11 -1.04661 0.00000 0.00040 -0.00009 0.00030 -1.04630 D12 -0.04991 0.00000 0.00040 -0.00009 0.00031 -0.04960 D13 3.10359 0.00000 0.00036 -0.00010 0.00026 3.10386 D14 -2.09306 0.00000 0.00045 -0.00011 0.00034 -2.09272 D15 1.06044 0.00000 0.00041 -0.00012 0.00030 1.06074 D16 2.08224 0.00000 -0.00018 0.00009 -0.00010 2.08214 D17 -1.04737 0.00000 -0.00018 0.00007 -0.00011 -1.04748 D18 -0.05070 0.00000 -0.00023 0.00006 -0.00016 -0.05087 D19 3.10288 0.00000 -0.00022 0.00004 -0.00018 3.10270 D20 -2.09392 0.00000 -0.00018 0.00007 -0.00011 -2.09403 D21 1.05966 0.00000 -0.00017 0.00005 -0.00012 1.05953 D22 -3.13553 0.00000 0.00005 -0.00007 -0.00002 -3.13555 D23 0.01019 0.00000 -0.00001 -0.00005 -0.00005 0.01014 D24 -0.00633 0.00000 0.00004 -0.00005 -0.00001 -0.00634 D25 3.13939 0.00000 -0.00002 -0.00003 -0.00004 3.13935 D26 -3.13562 0.00000 -0.00004 -0.00003 -0.00008 -3.13569 D27 -0.00634 0.00000 0.00000 -0.00003 -0.00003 -0.00637 D28 0.01008 0.00000 -0.00003 -0.00007 -0.00011 0.00997 D29 3.13936 0.00000 0.00000 -0.00007 -0.00006 3.13930 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-6.506826D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5544 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5073 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0973 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5073 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1018 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3382 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0918 -DE/DX = 0.0 ! ! R10 R(4,10) 1.086 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0877 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3382 -DE/DX = 0.0 ! ! R13 R(5,11) 1.086 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0877 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6572 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2196 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.3553 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.1398 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.6041 -DE/DX = 0.0 ! ! A6 A(7,1,15) 106.6714 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6534 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2196 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.3557 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.14 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.6055 -DE/DX = 0.0 ! ! A12 A(8,2,16) 106.6736 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.1763 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5697 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.2505 -DE/DX = 0.0 ! ! A16 A(3,4,10) 122.0068 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.6881 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3047 -DE/DX = 0.0 ! ! A19 A(6,5,11) 122.0061 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.689 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3045 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.1759 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5707 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.2499 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.2927 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -60.9814 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 54.8558 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.979 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 61.7468 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 177.5841 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 54.8554 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 177.5812 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -66.5816 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 119.3516 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -59.9662 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -2.8595 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 177.8228 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -119.9236 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) 60.7587 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 119.3033 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -60.0099 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -2.9051 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 177.7817 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -119.9729 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) 60.7139 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.6528 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 0.584 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.3629 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 179.8739 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.6577 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.3631 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 0.5774 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 179.8721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301765 1.075398 -0.138353 2 6 0 1.848823 1.213209 -0.076372 3 6 0 2.370334 1.271399 1.336632 4 6 0 3.221414 0.393898 1.881006 5 6 0 -0.911806 0.118754 -2.138022 6 6 0 -0.227911 1.106798 -1.549171 7 1 0 0.001999 0.143323 0.357102 8 1 0 2.308049 0.374290 -0.614350 9 1 0 1.998132 2.099904 1.942583 10 1 0 3.560197 0.482445 2.908982 11 1 0 -1.265455 0.194280 -3.162024 12 1 0 -0.011619 2.016044 -2.113636 13 1 0 -1.147295 -0.804659 -1.613609 14 1 0 3.615197 -0.446993 1.314442 15 1 0 -0.143481 1.899242 0.442085 16 1 0 2.137342 2.130012 -0.614967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554421 0.000000 3 C 2.548132 1.507296 0.000000 4 C 3.614776 2.527174 1.338166 0.000000 5 C 2.527172 3.615149 4.916732 5.771638 0.000000 6 C 1.507298 2.548192 3.886622 4.916521 1.338166 7 H 1.097314 2.177915 2.800187 3.570672 2.657309 8 H 2.177912 1.097312 2.148258 2.657333 3.571322 9 H 2.873599 2.210136 1.091848 2.100158 5.389252 10 H 4.500581 3.517834 2.123795 1.085978 6.753024 11 H 3.517831 4.500910 5.883626 6.753073 1.085980 12 H 2.210151 2.873366 4.258233 5.388972 2.100153 13 H 2.794775 3.925762 5.038616 5.721407 1.087730 14 H 3.925191 2.794765 2.122038 1.087731 5.721305 15 H 1.101759 2.169958 2.741108 3.957155 3.227602 16 H 2.169958 1.101751 2.144817 3.227876 3.957545 6 7 8 9 10 6 C 0.000000 7 H 2.148260 0.000000 8 H 2.800277 2.512952 0.000000 9 H 4.258389 3.213488 3.100273 0.000000 10 H 5.883426 4.391795 3.740781 2.447478 0.000000 11 H 2.123790 3.740760 4.392377 6.351332 7.760611 12 H 1.091848 3.100293 3.213110 4.527587 6.351101 13 H 2.122048 2.470476 3.785214 5.565672 6.653642 14 H 5.038256 3.784200 2.470502 3.081582 1.846467 15 H 2.144807 1.763984 3.074335 2.622645 4.670131 16 H 2.741190 3.074336 1.764001 2.561513 4.142126 11 12 13 14 15 11 H 0.000000 12 H 2.447457 0.000000 13 H 1.846465 3.081583 0.000000 14 H 6.653626 5.565255 5.602030 0.000000 15 H 4.141899 2.561785 3.541836 4.515915 0.000000 16 H 4.670502 2.622409 4.516461 3.542263 2.524434 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 0.576348 -0.293685 0.521432 2 6 0 -0.576464 -0.294616 -0.521280 3 6 0 -1.939620 -0.339128 0.120409 4 6 0 -2.885703 0.597710 -0.013566 5 6 0 2.885873 0.597550 0.013109 6 6 0 1.939554 -0.339161 -0.120089 7 1 0 0.487530 0.596172 1.157329 8 1 0 -0.487748 0.594193 -1.158649 9 1 0 -2.137442 -1.211407 0.746610 10 1 0 -3.850642 0.515693 0.477877 11 1 0 3.850862 0.514773 -0.478109 12 1 0 2.137244 -1.212106 -0.745403 13 1 0 2.730561 1.483828 0.624293 14 1 0 -2.730238 1.483324 -0.625674 15 1 0 0.448671 -1.167231 1.180589 16 1 0 -0.448723 -1.169259 -1.178955 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7778995 1.3737244 1.3371778 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18536 -10.18534 -10.18329 -10.18318 -10.17227 Alpha occ. eigenvalues -- -10.17227 -0.81131 -0.77171 -0.71278 -0.63314 Alpha occ. eigenvalues -- -0.55652 -0.55168 -0.47895 -0.45701 -0.43155 Alpha occ. eigenvalues -- -0.43059 -0.39203 -0.36717 -0.36077 -0.33999 Alpha occ. eigenvalues -- -0.32965 -0.26098 -0.24651 Alpha virt. eigenvalues -- 0.01799 0.02683 0.10640 0.12392 0.12871 Alpha virt. eigenvalues -- 0.12953 0.15170 0.17303 0.17958 0.18198 Alpha virt. eigenvalues -- 0.19879 0.20354 0.24321 0.29890 0.30941 Alpha virt. eigenvalues -- 0.37568 0.37833 0.52224 0.52362 0.54243 Alpha virt. eigenvalues -- 0.56030 0.56317 0.59315 0.62441 0.63806 Alpha virt. eigenvalues -- 0.66217 0.67320 0.70593 0.71212 0.72060 Alpha virt. eigenvalues -- 0.73591 0.76342 0.83392 0.86769 0.88243 Alpha virt. eigenvalues -- 0.89790 0.92236 0.93354 0.95872 0.96263 Alpha virt. eigenvalues -- 0.98815 0.98830 1.00113 1.04401 1.15859 Alpha virt. eigenvalues -- 1.19820 1.25755 1.33823 1.35306 1.41280 Alpha virt. eigenvalues -- 1.62306 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143087 0.301563 -0.042746 -0.000914 -0.038730 0.343547 2 C 0.301563 5.143072 0.343559 -0.038736 -0.000907 -0.042727 3 C -0.042746 0.343559 4.862502 0.650930 -0.000047 0.005006 4 C -0.000914 -0.038736 0.650930 4.995670 0.000001 -0.000047 5 C -0.038730 -0.000907 -0.000047 0.000001 4.995691 0.650920 6 C 0.343547 -0.042727 0.005006 -0.000047 0.650920 4.862500 7 H 0.373950 -0.039938 0.001348 0.001454 -0.004807 -0.044099 8 H -0.039936 0.373953 -0.044099 -0.004809 0.001451 0.001347 9 H -0.002148 -0.054028 0.369626 -0.044947 -0.000001 0.000020 10 H -0.000110 0.004826 -0.026640 0.366252 0.000000 0.000002 11 H 0.004827 -0.000110 0.000002 0.000000 0.366250 -0.026639 12 H -0.054032 -0.002151 0.000021 -0.000001 -0.044948 0.369626 13 H -0.011227 0.000188 -0.000006 -0.000001 0.374983 -0.039976 14 H 0.000188 -0.011227 -0.039979 0.374984 -0.000001 -0.000006 15 H 0.368547 -0.049280 -0.002436 0.000143 0.000671 -0.037979 16 H -0.049277 0.368543 -0.037969 0.000679 0.000143 -0.002437 7 8 9 10 11 12 1 C 0.373950 -0.039936 -0.002148 -0.000110 0.004827 -0.054032 2 C -0.039938 0.373953 -0.054028 0.004826 -0.000110 -0.002151 3 C 0.001348 -0.044099 0.369626 -0.026640 0.000002 0.000021 4 C 0.001454 -0.004809 -0.044947 0.366252 0.000000 -0.000001 5 C -0.004807 0.001451 -0.000001 0.000000 0.366250 -0.044948 6 C -0.044099 0.001347 0.000020 0.000002 -0.026639 0.369626 7 H 0.598823 -0.005297 -0.000229 -0.000046 0.000119 0.004911 8 H -0.005297 0.598827 0.004912 0.000119 -0.000046 -0.000229 9 H -0.000229 0.004912 0.610347 -0.007463 0.000000 0.000002 10 H -0.000046 0.000119 -0.007463 0.581599 0.000000 0.000000 11 H 0.000119 -0.000046 0.000000 0.000000 0.581603 -0.007463 12 H 0.004911 -0.000229 0.000002 0.000000 -0.007463 0.610352 13 H 0.005937 0.000076 0.000000 0.000000 -0.041562 0.005567 14 H 0.000076 0.005937 0.005567 -0.041562 0.000000 0.000000 15 H -0.036399 0.005698 0.004365 0.000009 -0.000214 -0.001984 16 H 0.005697 -0.036401 -0.001990 -0.000214 0.000009 0.004367 13 14 15 16 1 C -0.011227 0.000188 0.368547 -0.049277 2 C 0.000188 -0.011227 -0.049280 0.368543 3 C -0.000006 -0.039979 -0.002436 -0.037969 4 C -0.000001 0.374984 0.000143 0.000679 5 C 0.374983 -0.000001 0.000671 0.000143 6 C -0.039976 -0.000006 -0.037979 -0.002437 7 H 0.005937 0.000076 -0.036399 0.005697 8 H 0.000076 0.005937 0.005698 -0.036401 9 H 0.000000 0.005567 0.004365 -0.001990 10 H 0.000000 -0.041562 0.000009 -0.000214 11 H -0.041562 0.000000 -0.000214 0.000009 12 H 0.005567 0.000000 -0.001984 0.004367 13 H 0.583760 0.000000 0.000191 0.000016 14 H 0.000000 0.583760 0.000016 0.000191 15 H 0.000191 0.000016 0.616295 -0.004232 16 H 0.000016 0.000191 -0.004232 0.616299 Mulliken atomic charges: 1 1 C -0.296588 2 C -0.296601 3 C -0.039071 4 C -0.300659 5 C -0.300670 6 C -0.039058 7 H 0.138498 8 H 0.138496 9 H 0.115967 10 H 0.123227 11 H 0.123225 12 H 0.115962 13 H 0.122055 14 H 0.122055 15 H 0.136588 16 H 0.136575 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021502 2 C -0.021530 3 C 0.076895 4 C -0.055376 5 C -0.055391 6 C 0.076905 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 917.3532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2738 Z= 0.0002 Tot= 0.2738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7241 YY= -37.0157 ZZ= -39.4077 XY= -0.0009 XZ= -1.4295 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3416 YY= 1.3668 ZZ= -1.0252 XY= -0.0009 XZ= -1.4295 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= -0.4578 ZZZ= 0.0010 XYY= 0.0038 XXY= 3.7635 XXZ= 0.0004 XZZ= -0.0054 YZZ= -0.6939 YYZ= -0.0004 XYZ= 4.6902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.7717 YYYY= -121.4044 ZZZZ= -95.8751 XXXY= -0.0223 XXXZ= -34.5079 YYYX= 0.0044 YYYZ= 0.0022 ZZZX= -0.4785 ZZZY= -0.0067 XXYY= -192.1901 XXZZ= -199.7966 YYZZ= -34.1648 XXYZ= -0.0028 YYXZ= 2.5013 ZZXY= -0.0030 N-N= 2.111583781952D+02 E-N=-9.650607311812D+02 KE= 2.331484235191D+02 1|1|UNPC-CHWS-LAP72|FOpt|RB3LYP|6-31G|C6H10|ECM10|30-Nov-2012|0||# opt b3lyp/6-31g geom=connectivity||anti hexadiene opt 3 2||0,1|C,0.301764 553,1.0753975269,-0.1383531617|C,1.8488229045,1.2132087983,-0.07637214 88|C,2.3703344147,1.2713989686,1.3366318203|C,3.2214139639,0.393898282 2,1.8810062452|C,-0.9118060788,0.1187538858,-2.1380222971|C,-0.2279107 126,1.1067975743,-1.5491708537|H,0.0019994758,0.1433226094,0.357102186 4|H,2.308048802,0.374290132,-0.6143495294|H,1.9981323358,2.0999040478, 1.9425829821|H,3.5601970421,0.4824453837,2.9089822178|H,-1.265454959,0 .1942801839,-3.1620243638|H,-0.0116189083,2.0160438395,-2.1136358764|H ,-1.1472950597,-0.8046593886,-1.6136087344|H,3.615197091,-0.4469930396 ,1.3144417448|H,-0.1434813369,1.899242128,0.4420851201|H,2.1373419223, 2.1300118477,-0.6149669613||Version=EM64W-G09RevC.01|State=1-A|HF=-234 .559771|RMSD=7.517e-009|RMSF=4.259e-006|Dipole=-0.0096307,0.1072424,0. 0025934|Quadrupole=-1.5436421,0.9941283,0.5495138,-0.236341,0.2736092, 0.0354773|PG=C01 [X(C6H10)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 6 minutes 34.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 13:48:23 2012.