Entering Link 1 = C:\G09W\l1.exe PID= 5884. 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 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\anti hexadiene op t C2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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 -------------------- 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-07 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: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.630553653 A.U. after 12 cycles Convg = 0.3624D-08 -V/T = 1.9993 ********************************************************************** 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 -- -11.17795 -11.17738 -11.16621 -11.16488 -11.14184 Alpha occ. eigenvalues -- -11.14120 -1.14524 -1.05555 -0.96650 -0.88188 Alpha occ. eigenvalues -- -0.77331 -0.74619 -0.68357 -0.65670 -0.60769 Alpha occ. eigenvalues -- -0.59123 -0.55672 -0.53296 -0.52170 -0.48304 Alpha occ. eigenvalues -- -0.45391 -0.35069 -0.33407 Alpha virt. eigenvalues -- 0.15543 0.17676 0.27425 0.27944 0.28843 Alpha virt. eigenvalues -- 0.33331 0.34862 0.35279 0.37558 0.38667 Alpha virt. eigenvalues -- 0.39477 0.40608 0.51822 0.53505 0.53973 Alpha virt. eigenvalues -- 0.57087 0.59111 0.88712 0.91039 0.92278 Alpha virt. eigenvalues -- 0.94397 0.97011 1.02313 1.02888 1.04739 Alpha virt. eigenvalues -- 1.07036 1.09292 1.10004 1.10797 1.20907 Alpha virt. eigenvalues -- 1.23306 1.24623 1.27317 1.30624 1.33389 Alpha virt. eigenvalues -- 1.35344 1.35954 1.38239 1.38584 1.40583 Alpha virt. eigenvalues -- 1.46232 1.47333 1.62430 1.62949 1.72809 Alpha virt. eigenvalues -- 1.76441 1.91226 1.99123 2.18314 2.26552 Alpha virt. eigenvalues -- 2.60196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.678601 0.153500 -0.097595 -0.000437 -0.113714 0.219727 2 C 0.153500 5.702127 0.219055 -0.121040 0.000915 -0.102726 3 C -0.097595 0.219055 5.344003 0.549291 -0.000068 0.007509 4 C -0.000437 -0.121040 0.549291 5.226449 -0.000005 0.000012 5 C -0.113714 0.000915 -0.000068 -0.000005 5.212744 0.553867 6 C 0.219727 -0.102726 0.007509 0.000012 0.553867 5.346010 7 H 0.409449 -0.065822 -0.003532 0.004263 -0.003909 -0.061395 8 H -0.066204 0.401689 -0.058191 -0.005345 0.003464 -0.000818 9 H 0.002267 -0.043488 0.404601 -0.030402 0.000000 -0.000073 10 H -0.000006 0.002922 -0.045637 0.391571 0.000000 0.000001 11 H 0.003192 -0.000077 0.000001 0.000000 0.390773 -0.047169 12 H -0.043937 0.001375 -0.000086 0.000000 -0.029195 0.399899 13 H -0.000027 0.000142 -0.000006 -0.000001 0.398773 -0.054532 14 H 0.000240 0.000086 -0.054417 0.399026 0.000003 -0.000011 15 H 0.397167 -0.070267 -0.000106 0.000906 0.003471 -0.059038 16 H -0.066229 0.399711 -0.056300 0.004945 0.000343 -0.000933 7 8 9 10 11 12 1 C 0.409449 -0.066204 0.002267 -0.000006 0.003192 -0.043937 2 C -0.065822 0.401689 -0.043488 0.002922 -0.000077 0.001375 3 C -0.003532 -0.058191 0.404601 -0.045637 0.000001 -0.000086 4 C 0.004263 -0.005345 -0.030402 0.391571 0.000000 0.000000 5 C -0.003909 0.003464 0.000000 0.000000 0.390773 -0.029195 6 C -0.061395 -0.000818 -0.000073 0.000001 -0.047169 0.399899 7 H 0.497529 -0.002715 -0.000017 -0.000031 0.000195 0.002819 8 H -0.002715 0.493373 0.002491 0.000057 -0.000032 0.000028 9 H -0.000017 0.002491 0.442892 -0.001117 0.000000 0.000001 10 H -0.000031 0.000057 -0.001117 0.459967 0.000000 0.000000 11 H 0.000195 -0.000032 0.000000 0.000000 0.462475 -0.000923 12 H 0.002819 0.000028 0.000001 0.000000 -0.000923 0.447842 13 H 0.002274 0.000357 0.000000 0.000000 -0.019455 0.001613 14 H 0.001013 0.001330 0.001585 -0.019525 0.000000 0.000000 15 H -0.018814 0.006210 0.000403 -0.000005 -0.000085 -0.003039 16 H 0.005921 -0.018849 -0.004838 -0.000075 0.000002 0.001148 13 14 15 16 1 C -0.000027 0.000240 0.397167 -0.066229 2 C 0.000142 0.000086 -0.070267 0.399711 3 C -0.000006 -0.054417 -0.000106 -0.056300 4 C -0.000001 0.399026 0.000906 0.004945 5 C 0.398773 0.000003 0.003471 0.000343 6 C -0.054532 -0.000011 -0.059038 -0.000933 7 H 0.002274 0.001013 -0.018814 0.005921 8 H 0.000357 0.001330 0.006210 -0.018849 9 H 0.000000 0.001585 0.000403 -0.004838 10 H 0.000000 -0.019525 -0.000005 -0.000075 11 H -0.019455 0.000000 -0.000085 0.000002 12 H 0.001613 0.000000 -0.003039 0.001148 13 H 0.464777 0.000026 0.000062 0.000008 14 H 0.000026 0.465645 0.000034 0.000035 15 H 0.000062 0.000034 0.522007 -0.002731 16 H 0.000008 0.000035 -0.002731 0.519999 Mulliken atomic charges: 1 1 C -0.475994 2 C -0.478101 3 C -0.208523 4 C -0.419232 5 C -0.417461 6 C -0.200332 7 H 0.232771 8 H 0.243155 9 H 0.225695 10 H 0.211879 11 H 0.211103 12 H 0.222454 13 H 0.205988 14 H 0.204928 15 H 0.223824 16 H 0.217844 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019398 2 C -0.017101 3 C 0.017172 4 C -0.002425 5 C -0.000370 6 C 0.022122 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 789.2744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0043 Y= -0.3546 Z= 0.0023 Tot= 0.3546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7887 YY= -35.6339 ZZ= -42.7498 XY= 0.0725 XZ= -1.1926 YZ= -0.4958 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2688 YY= 3.4235 ZZ= -3.6923 XY= 0.0725 XZ= -1.1926 YZ= -0.4958 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3580 YYY= -0.3382 ZZZ= 0.0506 XYY= -0.1595 XXY= -2.4188 XXZ= -0.1230 XZZ= 0.1455 YZZ= -0.9466 YYZ= 0.1723 XYZ= -1.9485 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -805.6160 YYYY= -150.2900 ZZZZ= -86.4760 XXXY= -1.2081 XXXZ= -27.4842 YYYX= 0.6123 YYYZ= -0.6272 ZZZX= 0.3870 ZZZY= -1.3875 XXYY= -158.0758 XXZZ= -176.2549 YYZZ= -41.8655 XXYZ= -1.0298 YYXZ= -0.9804 ZZXY= 0.1730 N-N= 2.214613687984D+02 E-N=-9.813484465624D+02 KE= 2.317854696048D+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 -0.069189583 -0.013263594 0.089403605 2 6 0.067893892 0.030402538 -0.091762175 3 6 0.049091547 -0.070805584 0.125380201 4 6 -0.007868754 0.083191366 -0.029700700 5 6 0.008306865 0.083131288 0.029575304 6 6 -0.047782906 -0.066989494 -0.121624233 7 1 -0.006368976 -0.008496098 0.012731174 8 1 0.008354132 -0.004288995 -0.015197605 9 1 -0.005667124 -0.017024370 -0.004083996 10 1 0.000079092 -0.004701667 0.001533998 11 1 -0.000206475 -0.004585816 -0.001628330 12 1 0.006160103 -0.015714790 0.003974136 13 1 -0.001323200 -0.003205529 -0.000694212 14 1 0.001410195 -0.003658258 0.000919245 15 1 -0.010397671 0.005628234 0.016722687 16 1 0.007508865 0.010380769 -0.015549101 ------------------------------------------------------------------- Cartesian Forces: Max 0.125380201 RMS 0.043174094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.122794785 RMS 0.027786512 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=-9.96763625D-02 EMin= 2.14924761D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.08048065 RMS(Int)= 0.00118297 Iteration 2 RMS(Cart)= 0.00304953 RMS(Int)= 0.00011674 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00011673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.12279 0.00000 0.14738 0.14738 2.78386 R2 2.63584 0.09571 0.00000 0.11476 0.11476 2.75061 R3 2.02201 0.01404 0.00000 0.02014 0.02014 2.04215 R4 2.02201 0.01802 0.00000 0.02584 0.02584 2.04785 R5 2.63562 0.09996 0.00000 0.11982 0.11982 2.75544 R6 2.02201 0.01534 0.00000 0.02200 0.02200 2.04401 R7 2.02201 0.01711 0.00000 0.02454 0.02454 2.04655 R8 2.63697 -0.07857 0.00000 -0.09438 -0.09438 2.54259 R9 2.07809 -0.01810 0.00000 -0.02805 -0.02805 2.05004 R10 2.02201 0.00137 0.00000 0.00196 0.00196 2.02397 R11 2.02201 0.00234 0.00000 0.00335 0.00335 2.02536 R12 2.63643 -0.07909 0.00000 -0.09492 -0.09492 2.54151 R13 2.02201 0.00151 0.00000 0.00217 0.00217 2.02418 R14 2.02201 0.00206 0.00000 0.00296 0.00296 2.02496 R15 2.07795 -0.01709 0.00000 -0.02648 -0.02648 2.05148 A1 2.09437 -0.03033 0.00000 -0.06279 -0.06246 2.03191 A2 1.87078 0.01061 0.00000 0.02406 0.02425 1.89503 A3 1.87078 0.00937 0.00000 0.01969 0.01979 1.89057 A4 1.87078 0.00998 0.00000 0.02207 0.02232 1.89310 A5 1.87078 0.01010 0.00000 0.02148 0.02159 1.89238 A6 1.87699 -0.00894 0.00000 -0.02371 -0.02409 1.85290 A7 2.09455 -0.02871 0.00000 -0.05914 -0.05883 2.03572 A8 1.87074 0.00944 0.00000 0.02073 0.02092 1.89166 A9 1.87074 0.00902 0.00000 0.01920 0.01936 1.89010 A10 1.87074 0.00997 0.00000 0.02236 0.02254 1.89328 A11 1.87074 0.01000 0.00000 0.02210 0.02223 1.89297 A12 1.87696 -0.00906 0.00000 -0.02490 -0.02523 1.85173 A13 2.09429 0.02103 0.00000 0.04453 0.04453 2.13882 A14 2.09462 -0.00730 0.00000 -0.01389 -0.01389 2.08073 A15 2.09427 -0.01373 0.00000 -0.03064 -0.03064 2.06363 A16 2.09440 0.00432 0.00000 0.01127 0.01127 2.10566 A17 2.09440 0.00095 0.00000 0.00249 0.00248 2.09688 A18 2.09440 -0.00528 0.00000 -0.01376 -0.01376 2.08064 A19 2.09440 0.00445 0.00000 0.01160 0.01159 2.10599 A20 2.09440 0.00046 0.00000 0.00119 0.00118 2.09558 A21 2.09440 -0.00490 0.00000 -0.01278 -0.01279 2.08161 A22 2.09440 0.02114 0.00000 0.04477 0.04477 2.13916 A23 2.09453 -0.00813 0.00000 -0.01603 -0.01604 2.07850 A24 2.09426 -0.01301 0.00000 -0.02873 -0.02873 2.06552 D1 3.14159 -0.00050 0.00000 -0.00257 -0.00252 3.13907 D2 -1.00537 0.00040 0.00000 0.00293 0.00288 -1.00249 D3 1.00537 -0.00106 0.00000 -0.00636 -0.00625 0.99911 D4 -1.00540 0.00025 0.00000 0.00278 0.00267 -1.00273 D5 1.13082 0.00116 0.00000 0.00828 0.00807 1.13890 D6 3.14156 -0.00031 0.00000 -0.00101 -0.00106 3.14049 D7 1.00540 -0.00034 0.00000 -0.00327 -0.00317 1.00223 D8 -3.14156 0.00057 0.00000 0.00223 0.00223 -3.13932 D9 -1.13082 -0.00090 0.00000 -0.00706 -0.00690 -1.13773 D10 1.66120 0.00123 0.00000 0.00612 0.00612 1.66732 D11 -1.48084 0.00179 0.00000 0.00922 0.00922 -1.47161 D12 -0.47498 0.00018 0.00000 -0.00020 -0.00008 -0.47507 D13 2.66616 0.00073 0.00000 0.00290 0.00302 2.66918 D14 -2.48579 0.00072 0.00000 0.00595 0.00582 -2.47997 D15 0.65535 0.00127 0.00000 0.00904 0.00893 0.66428 D16 1.28247 0.00099 0.00000 0.00524 0.00524 1.28771 D17 -1.85880 0.00120 0.00000 0.00645 0.00645 -1.85235 D18 -0.85376 0.00034 0.00000 0.00054 0.00068 -0.85308 D19 2.28816 0.00056 0.00000 0.00175 0.00189 2.29005 D20 -2.86449 0.00107 0.00000 0.00762 0.00748 -2.85701 D21 0.27743 0.00129 0.00000 0.00883 0.00870 0.28612 D22 -3.14153 0.00031 0.00000 0.00171 0.00171 -3.13982 D23 0.00006 0.00109 0.00000 0.00609 0.00609 0.00615 D24 -0.00026 0.00009 0.00000 0.00051 0.00051 0.00025 D25 3.14133 0.00087 0.00000 0.00488 0.00489 -3.13697 D26 3.14116 0.00044 0.00000 0.00244 0.00243 -3.13959 D27 0.00001 -0.00012 0.00000 -0.00066 -0.00065 -0.00064 D28 -0.00044 0.00125 0.00000 0.00697 0.00697 0.00653 D29 -3.14158 0.00069 0.00000 0.00388 0.00388 -3.13770 Item Value Threshold Converged? Maximum Force 0.122795 0.000450 NO RMS Force 0.027787 0.000300 NO Maximum Displacement 0.176015 0.001800 NO RMS Displacement 0.078696 0.001200 NO Predicted change in Energy=-4.916294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376403 1.123636 -0.090324 2 6 0 1.828187 1.369122 -0.137619 3 6 0 2.533303 1.368156 1.138672 4 6 0 2.788577 0.238623 1.823736 5 6 0 -0.581382 0.002850 -2.055340 6 6 0 -0.323240 1.128864 -1.366696 7 1 0 0.203722 0.171516 0.390790 8 1 0 2.279403 0.624236 -0.779104 9 1 0 2.867202 2.310474 1.559881 10 1 0 3.307766 0.273417 2.759873 11 1 0 -1.097173 0.042239 -2.993300 12 1 0 -0.649902 2.075592 -1.785639 13 1 0 -0.274500 -0.947032 -1.665724 14 1 0 2.476183 -0.709562 1.433794 15 1 0 -0.074893 1.871803 0.550715 16 1 0 1.996029 2.323409 -0.621385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473153 0.000000 3 C 2.494482 1.458118 0.000000 4 C 3.203975 2.459124 1.345483 0.000000 5 C 2.456583 3.369032 4.665515 5.143874 0.000000 6 C 1.455560 2.489376 3.807095 4.544754 1.344907 7 H 1.080658 2.086232 2.723642 2.956233 2.574565 8 H 2.084521 1.081644 2.072618 2.680061 3.193586 9 H 3.214940 2.201636 1.084836 2.090064 5.503424 10 H 4.176049 3.432956 2.103934 1.071037 6.195559 11 H 3.430469 4.298054 5.657880 6.192048 1.071150 12 H 2.198548 3.058757 4.380051 5.312737 2.091338 13 H 2.682019 3.481518 4.594398 4.792134 1.071565 14 H 3.176890 2.685176 2.099351 1.071774 4.693643 15 H 1.083675 2.085235 2.720669 3.533740 3.246697 16 H 2.084387 1.082988 2.073396 3.309544 3.752901 6 7 8 9 10 6 C 0.000000 7 H 2.069532 0.000000 8 H 2.715449 2.425295 0.000000 9 H 4.487758 3.610546 2.942746 0.000000 10 H 5.562784 3.906153 3.702021 2.404928 0.000000 11 H 2.103703 3.627824 4.079541 6.449234 7.249547 12 H 1.085594 3.015132 3.420581 4.859803 6.290679 13 H 2.097889 2.389371 3.126883 5.557532 5.823061 14 H 4.365699 2.651082 2.591265 3.047854 1.848314 15 H 2.071256 1.730369 2.977843 3.141141 4.344835 16 H 2.713196 2.977835 1.729845 2.348836 4.166056 11 12 13 14 15 11 H 0.000000 12 H 2.406870 0.000000 13 H 1.848758 3.048206 0.000000 14 H 5.738749 5.281499 4.150863 0.000000 15 H 4.117330 2.414687 3.591417 3.735138 0.000000 16 H 4.516372 2.901353 4.116033 3.695027 2.422083 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 0.474152 -0.252080 0.558659 2 6 0 -0.521542 -0.522382 -0.492869 3 6 0 -1.923856 -0.403211 -0.111530 4 6 0 -2.520646 0.785714 0.090019 5 6 0 2.613325 0.679007 -0.210638 6 6 0 1.872438 -0.375579 0.173693 7 1 0 0.310739 0.746095 0.939137 8 1 0 -0.333409 0.147387 -1.321101 9 1 0 -2.515667 -1.303108 0.018141 10 1 0 -3.552813 0.837775 0.371164 11 1 0 3.639828 0.552914 -0.489482 12 1 0 2.340709 -1.354792 0.193139 13 1 0 2.179972 1.658694 -0.236544 14 1 0 -1.965784 1.694281 -0.033808 15 1 0 0.286190 -0.925155 1.386905 16 1 0 -0.352991 -1.522908 -0.871551 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4714949 1.6231915 1.5205055 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9001440520 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.677237657 A.U. after 11 cycles Convg = 0.8002D-08 -V/T = 2.0007 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 -0.032487355 -0.004284473 0.045031530 2 6 0.031571413 0.015452814 -0.045664055 3 6 0.019154191 -0.029458302 0.055717871 4 6 -0.005226375 0.035887745 -0.017385958 5 6 0.005417292 0.035557660 0.017070159 6 6 -0.019014747 -0.026631617 -0.054246634 7 1 -0.000719629 -0.002968026 0.003601161 8 1 0.001211515 -0.001756998 -0.004423262 9 1 -0.003884386 -0.004950710 -0.003826484 10 1 -0.000056261 -0.003946217 0.001166684 11 1 0.000063984 -0.003933558 -0.001181370 12 1 0.004249425 -0.004643921 0.003863108 13 1 -0.001575577 -0.003650166 -0.002389336 14 1 0.001611396 -0.003786811 0.002474324 15 1 -0.001985975 0.001027243 0.004795966 16 1 0.001671089 0.002085338 -0.004603703 ------------------------------------------------------------------- Cartesian Forces: Max 0.055717871 RMS 0.019508307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047503309 RMS 0.011099721 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= -4.67D-02 DEPred=-4.92D-02 R= 9.50D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0388D-01 Trust test= 9.50D-01 RLast= 3.01D-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 0.05031 Eigenvalues --- 0.05051 0.06544 0.06580 0.10585 0.10612 Eigenvalues --- 0.13525 0.13544 0.15823 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.21824 0.22000 Eigenvalues --- 0.22019 0.22483 0.33722 0.33794 0.37202 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.46380 0.46432 0.46468 Eigenvalues --- 0.46499 0.50459 RFO step: Lambda=-3.62995212D-03 EMin= 2.14926808D-02 Quartic linear search produced a step of 0.76052. Iteration 1 RMS(Cart)= 0.07007754 RMS(Int)= 0.00233421 Iteration 2 RMS(Cart)= 0.00397912 RMS(Int)= 0.00034747 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00034745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78386 0.04750 0.11209 -0.00144 0.11065 2.89450 R2 2.75061 0.03755 0.08728 0.00084 0.08812 2.83873 R3 2.04215 0.00433 0.01532 -0.00500 0.01031 2.05246 R4 2.04785 0.00437 0.01965 -0.01198 0.00768 2.05553 R5 2.75544 0.03900 0.09113 0.00006 0.09119 2.84663 R6 2.04401 0.00434 0.01673 -0.00732 0.00942 2.05343 R7 2.04655 0.00415 0.01867 -0.01138 0.00729 2.05384 R8 2.54259 -0.03133 -0.07178 -0.00261 -0.07438 2.46821 R9 2.05004 -0.00698 -0.02133 -0.00033 -0.02167 2.02838 R10 2.02397 0.00086 0.00149 0.00158 0.00308 2.02704 R11 2.02536 0.00198 0.00255 0.00506 0.00761 2.03297 R12 2.54151 -0.03108 -0.07219 -0.00090 -0.07309 2.46841 R13 2.02418 0.00086 0.00165 0.00129 0.00295 2.02713 R14 2.02496 0.00192 0.00225 0.00525 0.00750 2.03247 R15 2.05148 -0.00682 -0.02013 -0.00149 -0.02163 2.02985 A1 2.03191 -0.01626 -0.04750 -0.04500 -0.09211 1.93981 A2 1.89503 0.00479 0.01844 0.00066 0.01961 1.91464 A3 1.89057 0.00407 0.01505 -0.00370 0.01163 1.90220 A4 1.89310 0.00569 0.01697 0.01686 0.03367 1.92677 A5 1.89238 0.00586 0.01642 0.01784 0.03360 1.92598 A6 1.85290 -0.00327 -0.01832 0.01890 -0.00059 1.85231 A7 2.03572 -0.01556 -0.04474 -0.04368 -0.08799 1.94773 A8 1.89166 0.00422 0.01591 -0.00068 0.01581 1.90747 A9 1.89010 0.00417 0.01472 -0.00083 0.01422 1.90433 A10 1.89328 0.00580 0.01714 0.01930 0.03619 1.92947 A11 1.89297 0.00556 0.01691 0.01452 0.03093 1.92391 A12 1.85173 -0.00335 -0.01919 0.01668 -0.00359 1.84814 A13 2.13882 0.00795 0.03387 0.00146 0.03533 2.17415 A14 2.08073 -0.00611 -0.01056 -0.03607 -0.04664 2.03409 A15 2.06363 -0.00184 -0.02330 0.03460 0.01129 2.07492 A16 2.10566 0.00249 0.00857 0.01014 0.01870 2.12436 A17 2.09688 0.00315 0.00189 0.03015 0.03204 2.12891 A18 2.08064 -0.00564 -0.01046 -0.04030 -0.05078 2.02986 A19 2.10599 0.00258 0.00882 0.01065 0.01946 2.12545 A20 2.09558 0.00295 0.00090 0.02993 0.03082 2.12640 A21 2.08161 -0.00553 -0.00972 -0.04058 -0.05031 2.03130 A22 2.13916 0.00818 0.03405 0.00288 0.03688 2.17604 A23 2.07850 -0.00659 -0.01220 -0.03776 -0.05001 2.02849 A24 2.06552 -0.00159 -0.02185 0.03484 0.01293 2.07845 D1 3.13907 -0.00029 -0.00192 -0.00792 -0.00967 3.12940 D2 -1.00249 -0.00032 0.00219 -0.01414 -0.01180 -1.01428 D3 0.99911 0.00007 -0.00476 0.00465 -0.00002 0.99909 D4 -1.00273 -0.00055 0.00203 -0.01733 -0.01532 -1.01805 D5 1.13890 -0.00059 0.00614 -0.02355 -0.01745 1.12145 D6 3.14049 -0.00019 -0.00081 -0.00476 -0.00567 3.13483 D7 1.00223 0.00022 -0.00241 0.00331 0.00085 1.00308 D8 -3.13932 0.00019 0.00170 -0.00291 -0.00128 -3.14060 D9 -1.13773 0.00059 -0.00525 0.01589 0.01050 -1.12722 D10 1.66732 0.00082 0.00465 0.02654 0.03135 1.69867 D11 -1.47161 0.00122 0.00701 0.04365 0.05056 -1.42105 D12 -0.47507 0.00153 -0.00006 0.04434 0.04504 -0.43003 D13 2.66918 0.00194 0.00230 0.06145 0.06426 2.73344 D14 -2.47997 -0.00065 0.00443 0.00398 0.00787 -2.47210 D15 0.66428 -0.00025 0.00679 0.02109 0.02708 0.69136 D16 1.28771 0.00076 0.00398 0.03275 0.03671 1.32441 D17 -1.85235 0.00091 0.00491 0.03856 0.04335 -1.80899 D18 -0.85308 0.00164 0.00052 0.04940 0.05064 -0.80244 D19 2.29005 0.00178 0.00144 0.05520 0.05729 2.34734 D20 -2.85701 -0.00035 0.00569 0.01211 0.01723 -2.83978 D21 0.28612 -0.00020 0.00661 0.01791 0.02388 0.31000 D22 -3.13982 0.00029 0.00130 0.01409 0.01545 -3.12437 D23 0.00615 0.00057 0.00463 0.01744 0.02213 0.02828 D24 0.00025 0.00014 0.00039 0.00828 0.00861 0.00886 D25 -3.13697 0.00042 0.00372 0.01164 0.01529 -3.12168 D26 -3.13959 0.00044 0.00185 0.02190 0.02394 -3.11566 D27 -0.00064 0.00003 -0.00050 0.00481 0.00412 0.00348 D28 0.00653 0.00070 0.00530 0.02312 0.02861 0.03514 D29 -3.13770 0.00029 0.00295 0.00603 0.00880 -3.12890 Item Value Threshold Converged? Maximum Force 0.047503 0.000450 NO RMS Force 0.011100 0.000300 NO Maximum Displacement 0.236708 0.001800 NO RMS Displacement 0.069866 0.001200 NO Predicted change in Energy=-1.029188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348663 1.087859 -0.042058 2 6 0 1.851263 1.350347 -0.181402 3 6 0 2.540330 1.352291 1.158128 4 6 0 2.821154 0.279776 1.848633 5 6 0 -0.613778 0.041213 -2.085068 6 6 0 -0.330863 1.104890 -1.381661 7 1 0 0.187859 0.133997 0.451840 8 1 0 2.287913 0.599102 -0.833877 9 1 0 2.804718 2.311767 1.560160 10 1 0 3.300106 0.335330 2.806823 11 1 0 -1.079913 0.108772 -3.048841 12 1 0 -0.574585 2.073046 -1.777979 13 1 0 -0.399760 -0.949788 -1.726053 14 1 0 2.594964 -0.707217 1.485271 15 1 0 -0.083455 1.842887 0.610920 16 1 0 2.001069 2.303071 -0.682509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531706 0.000000 3 C 2.512722 1.506372 0.000000 4 C 3.215731 2.491557 1.306120 0.000000 5 C 2.489107 3.378492 4.710164 5.227779 0.000000 6 C 1.502192 2.502508 3.841286 4.588118 1.306228 7 H 1.086115 2.155786 2.741752 2.984380 2.662167 8 H 2.150942 1.086626 2.144549 2.753575 3.208821 9 H 3.177618 2.206001 1.073370 2.052431 5.489009 10 H 4.170544 3.472592 2.080785 1.072665 6.271810 11 H 3.469897 4.284333 5.687801 6.263611 1.072709 12 H 2.199181 2.992672 4.340841 5.281967 2.055282 13 H 2.747360 3.569829 4.718283 4.966337 1.075536 14 H 3.255902 2.750356 2.086044 1.075801 4.858343 15 H 1.087738 2.147907 2.724770 3.523068 3.285670 16 H 2.148805 1.086845 2.140730 3.342595 3.731032 6 7 8 9 10 6 C 0.000000 7 H 2.138558 0.000000 8 H 2.722844 2.505916 0.000000 9 H 4.465728 3.580364 2.988598 0.000000 10 H 5.596388 3.908013 3.787982 2.388699 0.000000 11 H 2.081542 3.723258 4.060633 6.417665 7.316058 12 H 1.074148 3.051773 3.355254 4.756032 6.249263 13 H 2.084479 2.502619 3.227790 5.630774 5.990619 14 H 4.479229 2.751322 2.679402 3.027188 1.825002 15 H 2.139212 1.737591 3.042668 3.076109 4.306183 16 H 2.713367 3.046204 1.734561 2.382328 4.211287 11 12 13 14 15 11 H 0.000000 12 H 2.393495 0.000000 13 H 1.825630 3.028330 0.000000 14 H 5.893108 5.331481 4.397706 0.000000 15 H 4.170604 2.449697 3.655206 3.800191 0.000000 16 H 4.461718 2.808373 4.175411 3.756835 2.495990 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 0.459879 -0.193892 0.615817 2 6 0 -0.503993 -0.526744 -0.527111 3 6 0 -1.941402 -0.391261 -0.097394 4 6 0 -2.564383 0.746140 0.058051 5 6 0 2.654791 0.631420 -0.218975 6 6 0 1.889522 -0.348557 0.181326 7 1 0 0.277853 0.818237 0.965256 8 1 0 -0.295872 0.122927 -1.372906 9 1 0 -2.472019 -1.303843 0.096934 10 1 0 -3.586202 0.789845 0.381446 11 1 0 3.664080 0.464447 -0.541711 12 1 0 2.282889 -1.348044 0.190414 13 1 0 2.310185 1.650128 -0.235033 14 1 0 -2.086321 1.689306 -0.140047 15 1 0 0.248007 -0.847421 1.459133 16 1 0 -0.309081 -1.538213 -0.873768 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6041486 1.5770304 1.4974031 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2600821423 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.688892126 A.U. after 11 cycles Convg = 0.6909D-08 -V/T = 2.0012 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 -0.010153353 -0.001813210 0.007065820 2 6 0.009442432 0.001469185 -0.007687878 3 6 0.001666628 0.011608657 -0.002967799 4 6 0.003608463 -0.012310701 0.005827624 5 6 -0.003342627 -0.011802605 -0.006092960 6 6 -0.001405102 0.010181808 0.003367036 7 1 0.002087679 0.000097148 -0.002267660 8 1 -0.001742439 -0.001098359 0.002303587 9 1 -0.001256246 0.002460487 0.000858168 10 1 -0.000018828 -0.000613578 0.000689018 11 1 -0.000020984 -0.000624060 -0.000699268 12 1 0.001153646 0.002490375 -0.000433324 13 1 -0.000176907 0.000043255 -0.000470745 14 1 0.000131486 0.000023793 0.000469123 15 1 0.000401425 0.000107164 -0.001848149 16 1 -0.000375273 -0.000219360 0.001887410 ------------------------------------------------------------------- Cartesian Forces: Max 0.012310701 RMS 0.004566403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015086408 RMS 0.003232433 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= -1.17D-02 DEPred=-1.03D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 3.19D-01 DXNew= 8.4853D-01 9.5615D-01 Trust test= 1.13D+00 RLast= 3.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02097 0.02150 0.02150 0.02153 0.02153 Eigenvalues --- 0.02154 0.02155 0.02156 0.02158 0.05445 Eigenvalues --- 0.05493 0.06639 0.06644 0.09835 0.09902 Eigenvalues --- 0.13051 0.13094 0.15359 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16063 0.21886 0.21969 Eigenvalues --- 0.22038 0.22399 0.33722 0.33890 0.36786 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.37363 0.39049 0.46412 0.46465 Eigenvalues --- 0.46499 0.57278 RFO step: Lambda=-1.93125127D-03 EMin= 2.09697957D-02 Quartic linear search produced a step of -0.00671. Iteration 1 RMS(Cart)= 0.03234145 RMS(Int)= 0.00035757 Iteration 2 RMS(Cart)= 0.00041327 RMS(Int)= 0.00001854 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89450 0.01134 -0.00074 0.03472 0.03398 2.92848 R2 2.83873 0.00558 -0.00059 0.02024 0.01965 2.85839 R3 2.05246 -0.00143 -0.00007 -0.00256 -0.00263 2.04983 R4 2.05553 -0.00119 -0.00005 -0.00193 -0.00198 2.05355 R5 2.84663 0.00623 -0.00061 0.02194 0.02132 2.86795 R6 2.05343 -0.00132 -0.00006 -0.00229 -0.00235 2.05108 R7 2.05384 -0.00111 -0.00005 -0.00178 -0.00183 2.05201 R8 2.46821 0.01509 0.00050 0.02495 0.02545 2.49365 R9 2.02838 0.00221 0.00015 0.00434 0.00449 2.03287 R10 2.02704 0.00058 -0.00002 0.00175 0.00173 2.02878 R11 2.03297 -0.00021 -0.00005 -0.00001 -0.00007 2.03290 R12 2.46841 0.01476 0.00049 0.02428 0.02477 2.49319 R13 2.02713 0.00060 -0.00002 0.00181 0.00179 2.02892 R14 2.03247 -0.00023 -0.00005 -0.00010 -0.00015 2.03232 R15 2.02985 0.00214 0.00015 0.00419 0.00434 2.03418 A1 1.93981 0.00254 0.00062 0.00178 0.00239 1.94219 A2 1.91464 -0.00153 -0.00013 -0.00702 -0.00715 1.90749 A3 1.90220 -0.00084 -0.00008 -0.00383 -0.00392 1.89828 A4 1.92677 -0.00048 -0.00023 0.00158 0.00136 1.92813 A5 1.92598 -0.00134 -0.00023 -0.00647 -0.00670 1.91928 A6 1.85231 0.00157 0.00000 0.01435 0.01437 1.86667 A7 1.94773 0.00302 0.00059 0.00425 0.00483 1.95256 A8 1.90747 -0.00136 -0.00011 -0.00467 -0.00478 1.90270 A9 1.90433 -0.00118 -0.00010 -0.00638 -0.00648 1.89785 A10 1.92947 -0.00078 -0.00024 0.00057 0.00034 1.92980 A11 1.92391 -0.00149 -0.00021 -0.00820 -0.00841 1.91550 A12 1.84814 0.00168 0.00002 0.01481 0.01485 1.86298 A13 2.17415 -0.00103 -0.00024 -0.00115 -0.00142 2.17273 A14 2.03409 -0.00039 0.00031 -0.00631 -0.00602 2.02806 A15 2.07492 0.00142 -0.00008 0.00737 0.00726 2.08218 A16 2.12436 0.00060 -0.00013 0.00514 0.00500 2.12936 A17 2.12891 0.00014 -0.00021 0.00278 0.00254 2.13146 A18 2.02986 -0.00074 0.00034 -0.00781 -0.00749 2.02237 A19 2.12545 0.00061 -0.00013 0.00526 0.00511 2.13056 A20 2.12640 0.00015 -0.00021 0.00270 0.00248 2.12888 A21 2.03130 -0.00076 0.00034 -0.00788 -0.00756 2.02374 A22 2.17604 -0.00044 -0.00025 0.00154 0.00126 2.17730 A23 2.02849 -0.00097 0.00034 -0.00971 -0.00940 2.01909 A24 2.07845 0.00141 -0.00009 0.00791 0.00779 2.08624 D1 3.12940 -0.00062 0.00006 -0.01317 -0.01310 3.11630 D2 -1.01428 -0.00054 0.00008 -0.01285 -0.01277 -1.02706 D3 0.99909 0.00008 0.00000 -0.00126 -0.00126 0.99783 D4 -1.01805 -0.00058 0.00010 -0.01479 -0.01469 -1.03274 D5 1.12145 -0.00049 0.00012 -0.01447 -0.01436 1.10709 D6 3.13483 0.00012 0.00004 -0.00288 -0.00285 3.13198 D7 1.00308 -0.00002 -0.00001 -0.00365 -0.00366 0.99943 D8 -3.14060 0.00006 0.00001 -0.00333 -0.00333 3.13926 D9 -1.12722 0.00068 -0.00007 0.00826 0.00818 -1.11904 D10 1.69867 0.00037 -0.00021 0.02131 0.02112 1.71979 D11 -1.42105 0.00067 -0.00034 0.03554 0.03518 -1.38587 D12 -0.43003 0.00091 -0.00030 0.02792 0.02764 -0.40239 D13 2.73344 0.00121 -0.00043 0.04216 0.04170 2.77514 D14 -2.47210 0.00010 -0.00005 0.01328 0.01326 -2.45884 D15 0.69136 0.00040 -0.00018 0.02752 0.02732 0.71868 D16 1.32441 0.00072 -0.00025 0.03089 0.03066 1.35508 D17 -1.80899 0.00104 -0.00029 0.04488 0.04457 -1.76442 D18 -0.80244 0.00092 -0.00034 0.03353 0.03320 -0.76924 D19 2.34734 0.00124 -0.00038 0.04752 0.04711 2.39445 D20 -2.83978 0.00023 -0.00012 0.02001 0.01992 -2.81986 D21 0.31000 0.00055 -0.00016 0.03400 0.03382 0.34382 D22 -3.12437 0.00042 -0.00010 0.01860 0.01853 -3.10585 D23 0.02828 0.00009 -0.00015 0.00527 0.00515 0.03343 D24 0.00886 0.00009 -0.00006 0.00425 0.00416 0.01302 D25 -3.12168 -0.00025 -0.00010 -0.00908 -0.00921 -3.13089 D26 -3.11566 0.00039 -0.00016 0.01754 0.01742 -3.09823 D27 0.00348 0.00005 -0.00003 0.00272 0.00266 0.00614 D28 0.03514 0.00013 -0.00019 0.00716 0.00701 0.04215 D29 -3.12890 -0.00021 -0.00006 -0.00766 -0.00775 -3.13666 Item Value Threshold Converged? Maximum Force 0.015086 0.000450 NO RMS Force 0.003232 0.000300 NO Maximum Displacement 0.132155 0.001800 NO RMS Displacement 0.032390 0.001200 NO Predicted change in Energy=-9.859673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338208 1.084404 -0.045846 2 6 0 1.859904 1.346359 -0.177546 3 6 0 2.550371 1.359779 1.173881 4 6 0 2.859682 0.279482 1.865683 5 6 0 -0.649421 0.038016 -2.103332 6 6 0 -0.341960 1.108875 -1.396663 7 1 0 0.180020 0.128235 0.441331 8 1 0 2.294988 0.587877 -0.820556 9 1 0 2.774648 2.329071 1.583028 10 1 0 3.319778 0.336327 2.834011 11 1 0 -1.097572 0.106558 -3.076575 12 1 0 -0.548106 2.086366 -1.797595 13 1 0 -0.464990 -0.956949 -1.739134 14 1 0 2.664898 -0.711798 1.495957 15 1 0 -0.092673 1.844412 0.600395 16 1 0 2.007910 2.300328 -0.674709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549685 0.000000 3 C 2.541108 1.517656 0.000000 4 C 3.264916 2.512483 1.319585 0.000000 5 C 2.510695 3.423029 4.767164 5.303319 0.000000 6 C 1.512592 2.528014 3.877658 4.645569 1.319338 7 H 1.084723 2.165374 2.769819 3.038461 2.677951 8 H 2.162337 1.085383 2.153795 2.762222 3.258436 9 H 3.184128 2.214069 1.075746 2.070734 5.528330 10 H 4.212239 3.495836 2.096538 1.073582 6.341994 11 H 3.493275 4.322978 5.739724 6.333694 1.073657 12 H 2.204111 2.995110 4.354097 5.319536 2.073518 13 H 2.771187 3.626144 4.790124 5.057362 1.075458 14 H 3.319184 2.772118 2.099590 1.075767 4.949930 15 H 1.086691 2.160047 2.747624 3.573004 3.298966 16 H 2.159130 1.085879 2.143871 3.356029 3.770998 6 7 8 9 10 6 C 0.000000 7 H 2.147636 0.000000 8 H 2.748970 2.505339 0.000000 9 H 4.481148 3.588767 3.006501 0.000000 10 H 5.648341 3.953012 3.803857 2.415192 0.000000 11 H 2.097067 3.742777 4.102530 6.453337 7.382466 12 H 1.076444 3.062227 3.359056 4.746390 6.282909 13 H 2.097630 2.519542 3.293592 5.685943 6.075416 14 H 4.552285 2.827103 2.681832 3.044094 1.821489 15 H 2.142756 1.744971 3.049411 3.069526 4.348354 16 H 2.731788 3.050363 1.742461 2.384553 4.229588 11 12 13 14 15 11 H 0.000000 12 H 2.420194 0.000000 13 H 1.822075 3.045011 0.000000 14 H 5.977787 5.385221 4.508005 0.000000 15 H 4.189280 2.452819 3.668738 3.865286 0.000000 16 H 4.497288 2.799977 4.225882 3.770454 2.499239 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 0.471601 -0.194278 0.617980 2 6 0 -0.513925 -0.519300 -0.532942 3 6 0 -1.960401 -0.396381 -0.090363 4 6 0 -2.603251 0.747040 0.053288 5 6 0 2.692376 0.634822 -0.209270 6 6 0 1.908120 -0.355069 0.172451 7 1 0 0.293638 0.817132 0.967270 8 1 0 -0.313085 0.143838 -1.368385 9 1 0 -2.468247 -1.317697 0.134358 10 1 0 -3.618379 0.789365 0.400131 11 1 0 3.694961 0.467078 -0.554849 12 1 0 2.277888 -1.365649 0.145407 13 1 0 2.365035 1.659138 -0.193952 14 1 0 -2.142759 1.693849 -0.167562 15 1 0 0.265427 -0.858689 1.452814 16 1 0 -0.321594 -1.529368 -0.882093 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5590094 1.5397193 1.4628305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5425565973 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.689862674 A.U. after 10 cycles Convg = 0.7638D-08 -V/T = 2.0019 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 -0.004246015 -0.000795106 0.001927217 2 6 0.003917922 0.000468973 -0.002058234 3 6 0.000432676 -0.002576227 0.001918057 4 6 -0.000739621 0.002109258 -0.002546389 5 6 0.000801912 0.002086915 0.002501222 6 6 -0.000131742 -0.002434583 -0.001869714 7 1 0.001266148 0.000035452 -0.001439273 8 1 -0.001307870 -0.000687523 0.001652708 9 1 -0.001122525 0.000035128 0.000717735 10 1 0.000322311 0.000677641 -0.000383457 11 1 -0.000337068 0.000689472 0.000433968 12 1 0.000682812 0.000052375 -0.000606652 13 1 0.000198064 0.000596872 0.000475871 14 1 -0.000133609 0.000638564 -0.000557713 15 1 0.000272320 -0.000357797 -0.000818873 16 1 0.000124288 -0.000539412 0.000653526 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246015 RMS 0.001447092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004761817 RMS 0.001031180 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -9.71D-04 DEPred=-9.86D-04 R= 9.84D-01 SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4270D+00 4.1452D-01 Trust test= 9.84D-01 RLast= 1.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01568 0.02149 0.02151 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.02158 0.02218 0.05458 Eigenvalues --- 0.05516 0.06316 0.06663 0.09780 0.09899 Eigenvalues --- 0.13024 0.13095 0.15896 0.15996 0.16000 Eigenvalues --- 0.16000 0.16039 0.16136 0.21915 0.21975 Eigenvalues --- 0.22154 0.22451 0.33722 0.33765 0.35408 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37245 0.41158 0.46411 0.46498 Eigenvalues --- 0.47159 0.72151 RFO step: Lambda=-5.24196091D-04 EMin= 1.56816021D-02 Quartic linear search produced a step of 0.01578. Iteration 1 RMS(Cart)= 0.03079289 RMS(Int)= 0.00050006 Iteration 2 RMS(Cart)= 0.00081500 RMS(Int)= 0.00001486 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92848 0.00154 0.00054 0.01522 0.01576 2.94424 R2 2.85839 -0.00136 0.00031 0.00433 0.00464 2.86303 R3 2.04983 -0.00086 -0.00004 -0.00290 -0.00294 2.04689 R4 2.05355 -0.00085 -0.00003 -0.00276 -0.00279 2.05076 R5 2.86795 -0.00132 0.00034 0.00496 0.00530 2.87326 R6 2.05108 -0.00102 -0.00004 -0.00330 -0.00334 2.04774 R7 2.05201 -0.00076 -0.00003 -0.00248 -0.00251 2.04951 R8 2.49365 -0.00476 0.00040 -0.00545 -0.00505 2.48861 R9 2.03287 0.00007 0.00007 0.00095 0.00102 2.03389 R10 2.02878 -0.00017 0.00003 0.00007 0.00009 2.02887 R11 2.03290 -0.00037 0.00000 -0.00087 -0.00087 2.03204 R12 2.49319 -0.00472 0.00039 -0.00549 -0.00510 2.48809 R13 2.02892 -0.00021 0.00003 -0.00002 0.00001 2.02892 R14 2.03232 -0.00036 0.00000 -0.00085 -0.00085 2.03147 R15 2.03418 0.00014 0.00007 0.00113 0.00120 2.03538 A1 1.94219 -0.00023 0.00004 -0.00436 -0.00434 1.93785 A2 1.90749 -0.00031 -0.00011 -0.00490 -0.00501 1.90248 A3 1.89828 -0.00009 -0.00006 -0.00229 -0.00237 1.89592 A4 1.92813 0.00012 0.00002 0.00126 0.00126 1.92939 A5 1.91928 -0.00005 -0.00011 -0.00215 -0.00227 1.91701 A6 1.86667 0.00059 0.00023 0.01303 0.01326 1.87994 A7 1.95256 -0.00050 0.00008 -0.00502 -0.00497 1.94759 A8 1.90270 -0.00017 -0.00008 -0.00349 -0.00357 1.89913 A9 1.89785 0.00002 -0.00010 -0.00216 -0.00228 1.89557 A10 1.92980 0.00013 0.00001 0.00058 0.00057 1.93037 A11 1.91550 -0.00001 -0.00013 -0.00270 -0.00286 1.91264 A12 1.86298 0.00057 0.00023 0.01361 0.01385 1.87684 A13 2.17273 -0.00143 -0.00002 -0.00635 -0.00637 2.16636 A14 2.02806 0.00083 -0.00010 0.00131 0.00121 2.02928 A15 2.08218 0.00060 0.00011 0.00502 0.00513 2.08732 A16 2.12936 -0.00042 0.00008 -0.00093 -0.00089 2.12846 A17 2.13146 -0.00057 0.00004 -0.00216 -0.00217 2.12929 A18 2.02237 0.00099 -0.00012 0.00312 0.00296 2.02532 A19 2.13056 -0.00049 0.00008 -0.00130 -0.00126 2.12930 A20 2.12888 -0.00047 0.00004 -0.00158 -0.00158 2.12730 A21 2.02374 0.00096 -0.00012 0.00290 0.00275 2.02649 A22 2.17730 -0.00132 0.00002 -0.00503 -0.00501 2.17229 A23 2.01909 0.00086 -0.00015 0.00069 0.00054 2.01963 A24 2.08624 0.00046 0.00012 0.00444 0.00456 2.09081 D1 3.11630 -0.00014 -0.00021 -0.00874 -0.00895 3.10735 D2 -1.02706 -0.00043 -0.00020 -0.01378 -0.01397 -1.04103 D3 0.99783 0.00017 -0.00002 -0.00066 -0.00069 0.99714 D4 -1.03274 -0.00035 -0.00023 -0.01337 -0.01359 -1.04633 D5 1.10709 -0.00063 -0.00023 -0.01840 -0.01862 1.08848 D6 3.13198 -0.00003 -0.00004 -0.00529 -0.00533 3.12665 D7 0.99943 0.00013 -0.00006 -0.00178 -0.00185 0.99758 D8 3.13926 -0.00015 -0.00005 -0.00682 -0.00687 3.13239 D9 -1.11904 0.00045 0.00013 0.00630 0.00641 -1.11263 D10 1.71979 0.00056 0.00033 0.03479 0.03512 1.75491 D11 -1.38587 0.00041 0.00056 0.03143 0.03198 -1.35389 D12 -0.40239 0.00103 0.00044 0.04310 0.04354 -0.35885 D13 2.77514 0.00087 0.00066 0.03974 0.04040 2.81554 D14 -2.45884 0.00026 0.00021 0.02764 0.02785 -2.43099 D15 0.71868 0.00011 0.00043 0.02428 0.02471 0.74340 D16 1.35508 0.00074 0.00048 0.04560 0.04607 1.40115 D17 -1.76442 0.00068 0.00070 0.04647 0.04717 -1.71725 D18 -0.76924 0.00121 0.00052 0.05311 0.05364 -0.71560 D19 2.39445 0.00115 0.00074 0.05399 0.05473 2.44918 D20 -2.81986 0.00043 0.00031 0.03773 0.03805 -2.78181 D21 0.34382 0.00037 0.00053 0.03861 0.03914 0.38297 D22 -3.10585 -0.00041 0.00029 -0.01426 -0.01397 -3.11981 D23 0.03343 0.00006 0.00008 0.00458 0.00467 0.03810 D24 0.01302 -0.00035 0.00007 -0.01521 -0.01515 -0.00213 D25 -3.13089 0.00012 -0.00015 0.00363 0.00348 -3.12741 D26 -3.09823 -0.00049 0.00027 -0.01803 -0.01775 -3.11599 D27 0.00614 -0.00033 0.00004 -0.01463 -0.01459 -0.00844 D28 0.04215 -0.00007 0.00011 -0.00112 -0.00101 0.04114 D29 -3.13666 0.00009 -0.00012 0.00228 0.00216 -3.13450 Item Value Threshold Converged? Maximum Force 0.004762 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.115952 0.001800 NO RMS Displacement 0.030852 0.001200 NO Predicted change in Energy=-2.673240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333648 1.081751 -0.051605 2 6 0 1.865106 1.341398 -0.172686 3 6 0 2.538465 1.362340 1.190381 4 6 0 2.877204 0.282451 1.863698 5 6 0 -0.665711 0.040152 -2.101689 6 6 0 -0.332038 1.111077 -1.412256 7 1 0 0.175180 0.123846 0.428554 8 1 0 2.300968 0.574075 -0.801543 9 1 0 2.719123 2.333560 1.617568 10 1 0 3.334040 0.337681 2.833717 11 1 0 -1.115708 0.106946 -3.074205 12 1 0 -0.503170 2.089909 -1.827825 13 1 0 -0.515943 -0.952381 -1.716861 14 1 0 2.726257 -0.706163 1.468548 15 1 0 -0.098195 1.846228 0.586184 16 1 0 2.016460 2.294474 -0.667653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558025 0.000000 3 C 2.546071 1.520461 0.000000 4 C 3.282826 2.508500 1.316913 0.000000 5 C 2.507288 3.437925 4.780445 5.323087 0.000000 6 C 1.515048 2.533185 3.882866 4.660229 1.316638 7 H 1.083165 2.167896 2.774773 3.063613 2.667627 8 H 2.165754 1.083615 2.155349 2.742372 3.282779 9 H 3.169172 2.217823 1.076287 2.071864 5.527178 10 H 4.228602 3.493375 2.093661 1.073632 6.359619 11 H 3.490987 4.339117 5.754623 6.352719 1.073660 12 H 2.207172 2.984709 4.346317 5.321765 2.074350 13 H 2.762711 3.649013 4.810343 5.085141 1.075009 14 H 3.351429 2.761836 2.095554 1.075308 4.980865 15 H 1.085213 2.164552 2.747941 3.595892 3.287651 16 H 2.163809 1.084552 2.143281 3.346170 3.785825 6 7 8 9 10 6 C 0.000000 7 H 2.149530 0.000000 8 H 2.755733 2.496962 0.000000 9 H 4.470334 3.573267 3.020387 0.000000 10 H 5.662734 3.976044 3.786586 2.416749 0.000000 11 H 2.093917 3.733095 4.129997 6.455731 7.399800 12 H 1.077078 3.068683 3.348760 4.723692 6.286848 13 H 2.093911 2.497743 3.332096 5.690472 6.098720 14 H 4.577615 2.877237 2.640681 3.043382 1.822827 15 H 2.142170 1.751052 3.049613 3.039494 4.371196 16 H 2.733187 3.050182 1.748898 2.391128 4.221924 11 12 13 14 15 11 H 0.000000 12 H 2.420910 0.000000 13 H 1.823259 3.044340 0.000000 14 H 6.004868 5.395673 4.551847 0.000000 15 H 4.178382 2.459843 3.648389 3.907786 0.000000 16 H 4.515224 2.781436 4.249232 3.751131 2.498959 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 0.479594 -0.196147 0.615204 2 6 0 -0.521128 -0.510074 -0.536945 3 6 0 -1.964023 -0.396134 -0.071250 4 6 0 -2.614349 0.742868 0.047122 5 6 0 2.702180 0.635411 -0.194187 6 6 0 1.912328 -0.359957 0.150650 7 1 0 0.307092 0.813724 0.966844 8 1 0 -0.331180 0.169246 -1.359542 9 1 0 -2.454007 -1.317742 0.191332 10 1 0 -3.628009 0.784516 0.398468 11 1 0 3.705370 0.472090 -0.540138 12 1 0 2.268065 -1.374219 0.081234 13 1 0 2.384114 1.660414 -0.132164 14 1 0 -2.166893 1.684535 -0.216192 15 1 0 0.280649 -0.871747 1.440839 16 1 0 -0.332811 -1.516617 -0.894242 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6470007 1.5308920 1.4544752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3571211290 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.690254963 A.U. after 11 cycles Convg = 0.1378D-08 -V/T = 2.0019 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 0.000329720 0.001192393 -0.002009705 2 6 -0.000216255 0.000689374 0.002216966 3 6 -0.001483697 -0.000612640 -0.001815892 4 6 0.001741587 0.000330928 -0.000793877 5 6 -0.001423741 0.000211421 0.000630400 6 6 0.001472169 -0.000280920 0.001772458 7 1 0.000407994 -0.000198424 -0.000503766 8 1 -0.000530330 -0.000565225 0.000661487 9 1 -0.001114250 -0.000429413 0.000423536 10 1 -0.000432317 0.000269326 0.000015665 11 1 0.000401713 0.000290839 0.000009860 12 1 0.000544555 -0.000479221 -0.000288897 13 1 0.000307273 0.000218329 0.000180443 14 1 -0.000316787 0.000226186 -0.000244843 15 1 -0.000227091 -0.000443397 0.000374883 16 1 0.000539456 -0.000419556 -0.000628717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216966 RMS 0.000846145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002879347 RMS 0.000642492 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.92D-04 DEPred=-2.67D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 1.4270D+00 4.5786D-01 Trust test= 1.47D+00 RLast= 1.53D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.02149 0.02152 0.02153 0.02153 Eigenvalues --- 0.02156 0.02157 0.02169 0.02562 0.05528 Eigenvalues --- 0.05576 0.06689 0.07130 0.09796 0.09842 Eigenvalues --- 0.13019 0.13185 0.15821 0.15959 0.15999 Eigenvalues --- 0.16000 0.16003 0.16117 0.21939 0.21958 Eigenvalues --- 0.22114 0.23091 0.33722 0.33988 0.37187 Eigenvalues --- 0.37221 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.38363 0.45507 0.46408 0.46494 Eigenvalues --- 0.53579 0.70938 RFO step: Lambda=-6.11000781D-04 EMin= 4.66364918D-03 Quartic linear search produced a step of 0.96728. Iteration 1 RMS(Cart)= 0.07783605 RMS(Int)= 0.00335088 Iteration 2 RMS(Cart)= 0.00474450 RMS(Int)= 0.00004529 Iteration 3 RMS(Cart)= 0.00001171 RMS(Int)= 0.00004491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94424 -0.00185 0.01524 0.01036 0.02561 2.96985 R2 2.86303 -0.00264 0.00449 -0.00037 0.00412 2.86715 R3 2.04689 -0.00011 -0.00285 -0.00156 -0.00441 2.04247 R4 2.05076 0.00000 -0.00270 -0.00074 -0.00344 2.04732 R5 2.87326 -0.00288 0.00513 -0.00050 0.00463 2.87788 R6 2.04774 -0.00020 -0.00323 -0.00197 -0.00520 2.04254 R7 2.04951 -0.00001 -0.00243 -0.00068 -0.00311 2.04640 R8 2.48861 -0.00095 -0.00488 0.00184 -0.00305 2.48556 R9 2.03389 -0.00041 0.00099 -0.00116 -0.00017 2.03371 R10 2.02887 -0.00016 0.00009 -0.00010 -0.00001 2.02886 R11 2.03204 -0.00007 -0.00084 -0.00041 -0.00125 2.03078 R12 2.48809 -0.00083 -0.00493 0.00205 -0.00289 2.48520 R13 2.02892 -0.00016 0.00001 -0.00011 -0.00011 2.02882 R14 2.03147 -0.00009 -0.00082 -0.00055 -0.00137 2.03010 R15 2.03538 -0.00041 0.00116 -0.00118 -0.00002 2.03536 A1 1.93785 -0.00002 -0.00420 -0.00241 -0.00668 1.93117 A2 1.90248 0.00004 -0.00485 -0.00304 -0.00791 1.89457 A3 1.89592 -0.00006 -0.00229 -0.00124 -0.00355 1.89237 A4 1.92939 -0.00013 0.00122 -0.00142 -0.00030 1.92909 A5 1.91701 0.00017 -0.00220 0.00155 -0.00071 1.91630 A6 1.87994 0.00001 0.01283 0.00682 0.01965 1.89959 A7 1.94759 -0.00065 -0.00481 -0.00715 -0.01205 1.93553 A8 1.89913 0.00025 -0.00345 -0.00093 -0.00444 1.89469 A9 1.89557 0.00005 -0.00221 -0.00136 -0.00360 1.89196 A10 1.93037 0.00000 0.00055 -0.00160 -0.00116 1.92922 A11 1.91264 0.00044 -0.00276 0.00391 0.00106 1.91370 A12 1.87684 -0.00007 0.01340 0.00766 0.02107 1.89791 A13 2.16636 -0.00011 -0.00616 -0.00134 -0.00750 2.15886 A14 2.02928 0.00012 0.00117 -0.00137 -0.00020 2.02907 A15 2.08732 -0.00001 0.00497 0.00258 0.00754 2.09486 A16 2.12846 -0.00010 -0.00087 0.00099 0.00001 2.12847 A17 2.12929 -0.00037 -0.00210 -0.00319 -0.00541 2.12389 A18 2.02532 0.00048 0.00286 0.00274 0.00548 2.03081 A19 2.12930 -0.00017 -0.00122 0.00015 -0.00117 2.12813 A20 2.12730 -0.00027 -0.00153 -0.00203 -0.00367 2.12363 A21 2.02649 0.00045 0.00266 0.00237 0.00492 2.03140 A22 2.17229 -0.00009 -0.00484 0.00000 -0.00485 2.16745 A23 2.01963 0.00026 0.00052 -0.00108 -0.00056 2.01907 A24 2.09081 -0.00016 0.00441 0.00108 0.00549 2.09629 D1 3.10735 0.00017 -0.00866 -0.00577 -0.01444 3.09291 D2 -1.04103 -0.00009 -0.01352 -0.01309 -0.02659 -1.06762 D3 0.99714 0.00000 -0.00067 -0.00523 -0.00594 0.99120 D4 -1.04633 0.00001 -0.01315 -0.01114 -0.02426 -1.07059 D5 1.08848 -0.00024 -0.01801 -0.01846 -0.03641 1.05207 D6 3.12665 -0.00016 -0.00516 -0.01060 -0.01576 3.11089 D7 0.99758 0.00002 -0.00178 -0.00538 -0.00718 0.99040 D8 3.13239 -0.00024 -0.00665 -0.01270 -0.01933 3.11306 D9 -1.11263 -0.00016 0.00620 -0.00484 0.00132 -1.11131 D10 1.75491 0.00048 0.03397 0.05363 0.08759 1.84250 D11 -1.35389 0.00043 0.03094 0.05360 0.08453 -1.26936 D12 -0.35885 0.00053 0.04211 0.06005 0.10216 -0.25669 D13 2.81554 0.00048 0.03908 0.06001 0.09910 2.91463 D14 -2.43099 0.00050 0.02694 0.05155 0.07848 -2.35251 D15 0.74340 0.00045 0.02391 0.05151 0.07542 0.81881 D16 1.40115 0.00075 0.04457 0.07979 0.12437 1.52552 D17 -1.71725 0.00076 0.04563 0.08595 0.13157 -1.58568 D18 -0.71560 0.00088 0.05188 0.08695 0.13884 -0.57676 D19 2.44918 0.00089 0.05294 0.09311 0.14604 2.59522 D20 -2.78181 0.00069 0.03680 0.07609 0.11290 -2.66892 D21 0.38297 0.00070 0.03786 0.08225 0.12010 0.50307 D22 -3.11981 0.00034 -0.01351 0.03270 0.01920 -3.10061 D23 0.03810 -0.00015 0.00451 -0.00861 -0.00408 0.03402 D24 -0.00213 0.00033 -0.01465 0.02629 0.01163 0.00950 D25 -3.12741 -0.00016 0.00337 -0.01501 -0.01165 -3.13906 D26 -3.11599 0.00027 -0.01717 0.02621 0.00903 -3.10695 D27 -0.00844 0.00034 -0.01411 0.02621 0.01211 0.00367 D28 0.04114 -0.00020 -0.00098 -0.01336 -0.01435 0.02679 D29 -3.13450 -0.00014 0.00209 -0.01336 -0.01127 3.13741 Item Value Threshold Converged? Maximum Force 0.002879 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.316296 0.001800 NO RMS Displacement 0.078057 0.001200 NO Predicted change in Energy=-4.616106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326341 1.078783 -0.064160 2 6 0 1.874781 1.328737 -0.162676 3 6 0 2.508718 1.362670 1.221602 4 6 0 2.938895 0.292354 1.853573 5 6 0 -0.721146 0.048378 -2.092652 6 6 0 -0.309982 1.114152 -1.441051 7 1 0 0.162122 0.118902 0.404729 8 1 0 2.312771 0.542412 -0.761115 9 1 0 2.568994 2.327696 1.694134 10 1 0 3.347963 0.343854 2.844879 11 1 0 -1.138483 0.112187 -3.079761 12 1 0 -0.389398 2.088247 -1.893715 13 1 0 -0.650352 -0.935361 -1.666821 14 1 0 2.893634 -0.683712 1.406240 15 1 0 -0.106225 1.851546 0.559909 16 1 0 2.037053 2.276496 -0.660785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571575 0.000000 3 C 2.548832 1.522909 0.000000 4 C 3.334908 2.504334 1.315301 0.000000 5 C 2.504744 3.478932 4.810786 5.387775 0.000000 6 C 1.517230 2.540370 3.885428 4.699479 1.315110 7 H 1.080831 2.172291 2.778624 3.136830 2.649915 8 H 2.172405 1.080866 2.154619 2.700214 3.349882 9 H 3.111410 2.219818 1.076195 2.074817 5.509997 10 H 4.258266 3.490794 2.092211 1.073627 6.405011 11 H 3.489107 4.366823 5.776461 6.402754 1.073604 12 H 2.208749 2.949553 4.316334 5.323997 2.076222 13 H 2.753039 3.710106 4.858359 5.175244 1.074285 14 H 3.443756 2.747637 2.090438 1.074645 5.083782 15 H 1.083393 2.172521 2.741307 3.657514 3.265827 16 H 2.171868 1.082909 2.144977 3.327482 3.823926 6 7 8 9 10 6 C 0.000000 7 H 2.149491 0.000000 8 H 2.769121 2.482708 0.000000 9 H 4.426124 3.512032 3.046496 0.000000 10 H 5.687101 4.019268 3.756892 2.422114 0.000000 11 H 2.091822 3.719313 4.179996 6.437697 7.435269 12 H 1.077067 3.076580 3.312719 4.656403 6.282122 13 H 2.089816 2.462296 3.432814 5.683990 6.162657 14 H 4.647853 3.018007 2.556992 3.042508 1.825374 15 H 2.142221 1.760156 3.051308 2.944483 4.407453 16 H 2.732843 3.050556 1.758731 2.414794 4.212276 11 12 13 14 15 11 H 0.000000 12 H 2.423354 0.000000 13 H 1.825385 3.043318 0.000000 14 H 6.084047 5.417727 4.697538 0.000000 15 H 4.163908 2.481227 3.608498 4.017831 0.000000 16 H 4.540892 2.728226 4.307003 3.710681 2.502862 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 0.497086 -0.203762 0.605622 2 6 0 -0.536491 -0.487177 -0.543832 3 6 0 -1.965224 -0.392842 -0.025110 4 6 0 -2.651502 0.728196 0.022988 5 6 0 2.732690 0.635554 -0.150264 6 6 0 1.918117 -0.366268 0.099411 7 1 0 0.337607 0.800675 0.971503 8 1 0 -0.373206 0.228285 -1.337383 9 1 0 -2.400209 -1.306678 0.340795 10 1 0 -3.644704 0.769413 0.428606 11 1 0 3.721835 0.480172 -0.537659 12 1 0 2.236506 -1.379307 -0.080735 13 1 0 2.439957 1.655646 0.016488 14 1 0 -2.244270 1.655293 -0.336896 15 1 0 0.312634 -0.903259 1.412110 16 1 0 -0.354209 -1.482442 -0.929724 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8847523 1.5070492 1.4340950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9013373682 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.690845056 A.U. after 12 cycles Convg = 0.4527D-08 -V/T = 2.0019 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 0.007131990 0.003427555 -0.007179743 2 6 -0.006637885 0.000495629 0.008073195 3 6 -0.002687403 -0.000069476 -0.005836706 4 6 0.000666999 -0.000215332 0.001459268 5 6 -0.000120087 -0.000334882 -0.001627624 6 6 0.002263555 0.000412793 0.005130690 7 1 -0.000780537 -0.000558829 0.001156487 8 1 0.000538295 -0.000528954 -0.001093440 9 1 -0.000980451 -0.000508787 0.000383689 10 1 0.000330819 -0.000100300 -0.000306969 11 1 -0.000324790 -0.000112409 0.000261069 12 1 0.000210620 -0.000577951 -0.000215625 13 1 -0.000457811 -0.000337978 0.000092278 14 1 0.000485950 -0.000321301 -0.000103522 15 1 -0.000983715 -0.000474141 0.001840186 16 1 0.001344451 -0.000195636 -0.002033234 ------------------------------------------------------------------- Cartesian Forces: Max 0.008073195 RMS 0.002579615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007100753 RMS 0.001316802 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 4 5 6 DE= -5.90D-04 DEPred=-4.62D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 3.93D-01 DXNew= 1.4270D+00 1.1789D+00 Trust test= 1.28D+00 RLast= 3.93D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.02150 0.02151 0.02153 0.02155 Eigenvalues --- 0.02156 0.02167 0.02196 0.02986 0.05636 Eigenvalues --- 0.05666 0.06737 0.07808 0.09696 0.09825 Eigenvalues --- 0.12948 0.13110 0.15761 0.15992 0.16000 Eigenvalues --- 0.16000 0.16032 0.16168 0.21962 0.21996 Eigenvalues --- 0.22187 0.23818 0.33722 0.34015 0.37192 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37240 0.38975 0.45960 0.46412 0.46499 Eigenvalues --- 0.61089 0.83181 RFO step: Lambda=-6.93210650D-04 EMin= 2.06167668D-03 Quartic linear search produced a step of 0.49731. Iteration 1 RMS(Cart)= 0.10434816 RMS(Int)= 0.00568225 Iteration 2 RMS(Cart)= 0.00865760 RMS(Int)= 0.00010377 Iteration 3 RMS(Cart)= 0.00002988 RMS(Int)= 0.00010270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96985 -0.00710 0.01273 0.00117 0.01390 2.98375 R2 2.86715 -0.00399 0.00205 -0.00479 -0.00273 2.86441 R3 2.04247 0.00112 -0.00219 0.00007 -0.00212 2.04035 R4 2.04732 0.00111 -0.00171 0.00051 -0.00120 2.04611 R5 2.87788 -0.00494 0.00230 -0.00647 -0.00417 2.87371 R6 2.04254 0.00121 -0.00258 -0.00002 -0.00260 2.03994 R7 2.04640 0.00097 -0.00154 0.00034 -0.00120 2.04520 R8 2.48556 0.00151 -0.00152 0.00121 -0.00030 2.48525 R9 2.03371 -0.00034 -0.00009 0.00039 0.00031 2.03402 R10 2.02886 -0.00016 0.00000 -0.00036 -0.00037 2.02849 R11 2.03078 0.00031 -0.00062 -0.00016 -0.00078 2.03000 R12 2.48520 0.00155 -0.00144 0.00117 -0.00027 2.48493 R13 2.02882 -0.00012 -0.00005 -0.00031 -0.00037 2.02845 R14 2.03010 0.00032 -0.00068 -0.00015 -0.00083 2.02928 R15 2.03536 -0.00045 -0.00001 0.00022 0.00021 2.03557 A1 1.93117 0.00020 -0.00332 0.00051 -0.00284 1.92833 A2 1.89457 0.00040 -0.00394 -0.00226 -0.00621 1.88835 A3 1.89237 0.00010 -0.00177 -0.00028 -0.00204 1.89032 A4 1.92909 -0.00019 -0.00015 -0.00028 -0.00049 1.92860 A5 1.91630 0.00032 -0.00035 0.00163 0.00126 1.91756 A6 1.89959 -0.00084 0.00977 0.00063 0.01041 1.91000 A7 1.93553 -0.00043 -0.00600 -0.00414 -0.01021 1.92533 A8 1.89469 0.00053 -0.00221 -0.00030 -0.00256 1.89213 A9 1.89196 0.00022 -0.00179 -0.00008 -0.00189 1.89008 A10 1.92922 0.00000 -0.00058 -0.00033 -0.00100 1.92822 A11 1.91370 0.00057 0.00053 0.00298 0.00345 1.91715 A12 1.89791 -0.00091 0.01048 0.00195 0.01243 1.91034 A13 2.15886 0.00152 -0.00373 0.00106 -0.00268 2.15618 A14 2.02907 -0.00067 -0.00010 -0.00155 -0.00165 2.02742 A15 2.09486 -0.00085 0.00375 0.00055 0.00429 2.09915 A16 2.12847 0.00004 0.00000 -0.00036 -0.00072 2.12775 A17 2.12389 0.00023 -0.00269 -0.00145 -0.00450 2.11938 A18 2.03081 -0.00026 0.00273 0.00215 0.00452 2.03533 A19 2.12813 0.00004 -0.00058 -0.00083 -0.00173 2.12640 A20 2.12363 0.00023 -0.00182 -0.00073 -0.00286 2.12077 A21 2.03140 -0.00026 0.00244 0.00192 0.00405 2.03545 A22 2.16745 0.00122 -0.00241 0.00117 -0.00126 2.16619 A23 2.01907 -0.00029 -0.00028 0.00012 -0.00017 2.01890 A24 2.09629 -0.00093 0.00273 -0.00109 0.00162 2.09792 D1 3.09291 0.00029 -0.00718 -0.00708 -0.01428 3.07863 D2 -1.06762 0.00037 -0.01322 -0.01028 -0.02349 -1.09111 D3 0.99120 -0.00029 -0.00295 -0.00817 -0.01115 0.98005 D4 -1.07059 0.00044 -0.01206 -0.00857 -0.02062 -1.09120 D5 1.05207 0.00051 -0.01810 -0.01177 -0.02983 1.02224 D6 3.11089 -0.00015 -0.00784 -0.00966 -0.01749 3.09340 D7 0.99040 -0.00029 -0.00357 -0.00922 -0.01281 0.97759 D8 3.11306 -0.00021 -0.00961 -0.01243 -0.02203 3.09103 D9 -1.11131 -0.00087 0.00066 -0.01031 -0.00969 -1.12099 D10 1.84250 0.00037 0.04356 0.06088 0.10444 1.94694 D11 -1.26936 0.00027 0.04204 0.05329 0.09533 -1.17403 D12 -0.25669 -0.00014 0.05081 0.06356 0.11437 -0.14232 D13 2.91463 -0.00024 0.04928 0.05597 0.10526 3.01989 D14 -2.35251 0.00082 0.03903 0.06190 0.10092 -2.25159 D15 0.81881 0.00073 0.03750 0.05431 0.09181 0.91063 D16 1.52552 0.00080 0.06185 0.09901 0.16088 1.68639 D17 -1.58568 0.00072 0.06543 0.09693 0.16238 -1.42330 D18 -0.57676 0.00042 0.06904 0.10233 0.17137 -0.40539 D19 2.59522 0.00033 0.07263 0.10025 0.17288 2.76810 D20 -2.66892 0.00117 0.05614 0.09821 0.15435 -2.51457 D21 0.50307 0.00109 0.05973 0.09614 0.15585 0.65892 D22 -3.10061 -0.00040 0.00955 -0.03558 -0.02602 -3.12664 D23 0.03402 0.00033 -0.00203 0.02508 0.02305 0.05706 D24 0.00950 -0.00030 0.00578 -0.03347 -0.02769 -0.01819 D25 -3.13906 0.00043 -0.00580 0.02719 0.02138 -3.11768 D26 -3.10695 -0.00039 0.00449 -0.03959 -0.03510 3.14113 D27 0.00367 -0.00028 0.00602 -0.03166 -0.02563 -0.02196 D28 0.02679 0.00031 -0.00714 0.01728 0.01013 0.03692 D29 3.13741 0.00042 -0.00561 0.02521 0.01960 -3.12617 Item Value Threshold Converged? Maximum Force 0.007101 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.441124 0.001800 NO RMS Displacement 0.105240 0.001200 NO Predicted change in Energy=-4.953123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320212 1.071155 -0.086350 2 6 0 1.881039 1.302766 -0.142991 3 6 0 2.459093 1.349907 1.262770 4 6 0 3.009516 0.313931 1.857226 5 6 0 -0.780417 0.066884 -2.096948 6 6 0 -0.273045 1.111801 -1.480621 7 1 0 0.138253 0.111696 0.374188 8 1 0 2.325083 0.496599 -0.707100 9 1 0 2.370514 2.289080 1.781088 10 1 0 3.397605 0.373080 2.856300 11 1 0 -1.192000 0.137492 -3.085798 12 1 0 -0.242713 2.069394 -1.972975 13 1 0 -0.833959 -0.894202 -1.620930 14 1 0 3.127066 -0.625746 1.350114 15 1 0 -0.117606 1.851972 0.522751 16 1 0 2.067043 2.241534 -0.648395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578933 0.000000 3 C 2.544138 1.520702 0.000000 4 C 3.403415 2.500426 1.315140 0.000000 5 C 2.502490 3.525436 4.840277 5.482712 0.000000 6 C 1.515783 2.542793 3.879106 4.749003 1.314967 7 H 1.079707 2.173344 2.776516 3.237971 2.636755 8 H 2.175994 1.079490 2.150926 2.660373 3.429354 9 H 3.028927 2.216864 1.076357 2.077339 5.468610 10 H 4.314723 3.487124 2.091491 1.073433 6.487241 11 H 3.486431 4.411524 5.806072 6.489789 1.073410 12 H 2.207424 2.906351 4.276384 5.322508 2.077148 13 H 2.747668 3.792384 4.918937 5.322542 1.073846 14 H 3.580689 2.738815 2.087349 1.074232 5.256464 15 H 1.082757 2.177021 2.727466 3.731660 3.238624 16 H 2.176488 1.082274 2.145053 3.298795 3.864640 6 7 8 9 10 6 C 0.000000 7 H 2.147019 0.000000 8 H 2.779761 2.469728 0.000000 9 H 4.360405 3.421017 3.066942 0.000000 10 H 5.729595 4.105189 3.723356 2.425295 0.000000 11 H 2.090539 3.706985 4.261107 6.403703 7.511891 12 H 1.077180 3.080080 3.266450 4.579324 6.281026 13 H 2.087669 2.436703 3.570568 5.654702 6.289493 14 H 4.753198 3.229436 2.476887 3.042092 1.827413 15 H 2.141381 1.765247 3.052261 2.822271 4.470937 16 H 2.728536 3.049938 1.764888 2.448825 4.188604 11 12 13 14 15 11 H 0.000000 12 H 2.423173 0.000000 13 H 1.827136 3.042435 0.000000 14 H 6.238124 5.446294 4.958719 0.000000 15 H 4.137075 2.508301 3.556684 4.165515 0.000000 16 H 4.581407 2.668168 4.381150 3.652258 2.509190 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 0.519762 -0.210411 0.587927 2 6 0 -0.554107 -0.450357 -0.544443 3 6 0 -1.957905 -0.382097 0.036269 4 6 0 -2.707173 0.698152 0.000868 5 6 0 2.774041 0.626336 -0.105279 6 6 0 1.921161 -0.365156 0.031391 7 1 0 0.377260 0.784529 0.982331 8 1 0 -0.422675 0.304854 -1.304496 9 1 0 -2.315228 -1.274669 0.520191 10 1 0 -3.690279 0.721172 0.431253 11 1 0 3.759100 0.474925 -0.503955 12 1 0 2.193183 -1.360451 -0.277977 13 1 0 2.530130 1.623819 0.208855 14 1 0 -2.378171 1.592076 -0.495751 15 1 0 0.353587 -0.936637 1.373640 16 1 0 -0.381573 -1.428419 -0.974492 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3623468 1.4735560 1.4098064 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4835087602 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.691357426 A.U. after 12 cycles Convg = 0.7039D-08 -V/T = 2.0019 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 0.012285862 0.003874290 -0.009265660 2 6 -0.011688301 0.000277043 0.010710358 3 6 -0.002575650 -0.000671504 -0.006612739 4 6 0.004012928 0.001423991 0.000335401 5 6 -0.003155098 0.000886258 -0.000462049 6 6 0.001984382 0.000172624 0.005268755 7 1 -0.001690512 -0.000651527 0.002105269 8 1 0.001329430 -0.000415138 -0.002075267 9 1 -0.000823713 -0.000599757 0.000278923 10 1 -0.000932539 -0.000806140 0.000368650 11 1 0.000977034 -0.000767992 -0.000462056 12 1 -0.000011667 -0.000584790 -0.000092188 13 1 0.000416902 -0.000926647 -0.000642004 14 1 -0.000501287 -0.000975031 0.000770468 15 1 -0.001507120 -0.000314152 0.002218022 16 1 0.001879348 0.000078471 -0.002443883 ------------------------------------------------------------------- Cartesian Forces: Max 0.012285862 RMS 0.003690724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009488534 RMS 0.001666822 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= -5.12D-04 DEPred=-4.95D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 4.81D-01 DXNew= 1.9826D+00 1.4425D+00 Trust test= 1.03D+00 RLast= 4.81D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.02151 0.02153 0.02156 0.02156 Eigenvalues --- 0.02163 0.02170 0.02213 0.04317 0.05699 Eigenvalues --- 0.05745 0.06769 0.07804 0.09609 0.09844 Eigenvalues --- 0.12900 0.13047 0.15723 0.15994 0.16000 Eigenvalues --- 0.16001 0.16052 0.16178 0.21981 0.22018 Eigenvalues --- 0.22582 0.23992 0.33722 0.33994 0.37188 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37238 Eigenvalues --- 0.37244 0.39078 0.46123 0.46413 0.46523 Eigenvalues --- 0.51913 0.77668 RFO step: Lambda=-7.18517655D-04 EMin= 1.70098092D-03 Quartic linear search produced a step of 0.18842. Iteration 1 RMS(Cart)= 0.06964964 RMS(Int)= 0.00241833 Iteration 2 RMS(Cart)= 0.00338931 RMS(Int)= 0.00004673 Iteration 3 RMS(Cart)= 0.00000585 RMS(Int)= 0.00004658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98375 -0.00949 0.00262 -0.00782 -0.00520 2.97855 R2 2.86441 -0.00344 -0.00052 -0.00606 -0.00658 2.85784 R3 2.04035 0.00176 -0.00040 0.00186 0.00146 2.04181 R4 2.04611 0.00163 -0.00023 0.00178 0.00155 2.04767 R5 2.87371 -0.00485 -0.00079 -0.00915 -0.00993 2.86378 R6 2.03994 0.00194 -0.00049 0.00202 0.00153 2.04147 R7 2.04520 0.00153 -0.00023 0.00177 0.00154 2.04674 R8 2.48525 0.00203 -0.00006 -0.00097 -0.00103 2.48422 R9 2.03402 -0.00032 0.00006 0.00090 0.00096 2.03498 R10 2.02849 -0.00004 -0.00007 -0.00023 -0.00030 2.02819 R11 2.03000 0.00043 -0.00015 -0.00001 -0.00016 2.02985 R12 2.48493 0.00206 -0.00005 -0.00108 -0.00113 2.48379 R13 2.02845 0.00000 -0.00007 -0.00021 -0.00028 2.02818 R14 2.02928 0.00052 -0.00016 0.00031 0.00015 2.02943 R15 2.03557 -0.00048 0.00004 0.00060 0.00064 2.03621 A1 1.92833 0.00097 -0.00054 0.00618 0.00563 1.93397 A2 1.88835 0.00049 -0.00117 0.00041 -0.00076 1.88759 A3 1.89032 0.00013 -0.00039 0.00093 0.00055 1.89087 A4 1.92860 -0.00037 -0.00009 0.00014 0.00003 1.92863 A5 1.91756 -0.00003 0.00024 -0.00129 -0.00106 1.91649 A6 1.91000 -0.00120 0.00196 -0.00644 -0.00448 1.90551 A7 1.92533 0.00074 -0.00192 0.00367 0.00174 1.92706 A8 1.89213 0.00041 -0.00048 0.00065 0.00016 1.89228 A9 1.89008 0.00018 -0.00036 0.00151 0.00115 1.89123 A10 1.92822 -0.00026 -0.00019 -0.00033 -0.00052 1.92769 A11 1.91715 0.00013 0.00065 -0.00025 0.00039 1.91753 A12 1.91034 -0.00121 0.00234 -0.00527 -0.00293 1.90741 A13 2.15618 0.00270 -0.00050 0.00559 0.00508 2.16126 A14 2.02742 -0.00127 -0.00031 -0.00306 -0.00337 2.02404 A15 2.09915 -0.00142 0.00081 -0.00262 -0.00181 2.09734 A16 2.12775 0.00017 -0.00014 -0.00057 -0.00087 2.12688 A17 2.11938 0.00076 -0.00085 0.00182 0.00081 2.12019 A18 2.03533 -0.00086 0.00085 0.00001 0.00070 2.03603 A19 2.12640 0.00026 -0.00033 -0.00047 -0.00094 2.12546 A20 2.12077 0.00062 -0.00054 0.00151 0.00082 2.12159 A21 2.03545 -0.00082 0.00076 0.00002 0.00064 2.03609 A22 2.16619 0.00192 -0.00024 0.00303 0.00279 2.16898 A23 2.01890 -0.00065 -0.00003 0.00022 0.00018 2.01908 A24 2.09792 -0.00128 0.00031 -0.00325 -0.00295 2.09497 D1 3.07863 0.00021 -0.00269 -0.00704 -0.00973 3.06890 D2 -1.09111 0.00061 -0.00443 -0.00479 -0.00922 -1.10033 D3 0.98005 -0.00051 -0.00210 -0.00987 -0.01197 0.96808 D4 -1.09120 0.00066 -0.00388 -0.00285 -0.00673 -1.09794 D5 1.02224 0.00105 -0.00562 -0.00060 -0.00621 1.01602 D6 3.09340 -0.00006 -0.00330 -0.00568 -0.00897 3.08443 D7 0.97759 -0.00042 -0.00241 -0.00977 -0.01219 0.96540 D8 3.09103 -0.00003 -0.00415 -0.00752 -0.01167 3.07936 D9 -1.12099 -0.00114 -0.00182 -0.01259 -0.01442 -1.13542 D10 1.94694 0.00009 0.01968 0.04721 0.06689 2.01383 D11 -1.17403 0.00024 0.01796 0.04785 0.06582 -1.10821 D12 -0.14232 -0.00091 0.02155 0.04263 0.06418 -0.07814 D13 3.01989 -0.00076 0.01983 0.04328 0.06311 3.08300 D14 -2.25159 0.00084 0.01902 0.05142 0.07043 -2.18116 D15 0.91063 0.00099 0.01730 0.05206 0.06936 0.97999 D16 1.68639 0.00054 0.03031 0.08885 0.11917 1.80556 D17 -1.42330 0.00064 0.03059 0.09217 0.12276 -1.30054 D18 -0.40539 -0.00028 0.03229 0.08590 0.11819 -0.28720 D19 2.76810 -0.00018 0.03257 0.08921 0.12179 2.88988 D20 -2.51457 0.00131 0.02908 0.09284 0.12192 -2.39265 D21 0.65892 0.00141 0.02936 0.09615 0.12552 0.78444 D22 -3.12664 0.00108 -0.00490 0.01397 0.00907 -3.11757 D23 0.05706 -0.00082 0.00434 -0.02299 -0.01864 0.03842 D24 -0.01819 0.00099 -0.00522 0.01053 0.00531 -0.01288 D25 -3.11768 -0.00091 0.00403 -0.02643 -0.02240 -3.14008 D26 3.14113 0.00113 -0.00661 0.01240 0.00579 -3.13626 D27 -0.02196 0.00099 -0.00483 0.01178 0.00695 -0.01502 D28 0.03692 -0.00065 0.00191 -0.02264 -0.02074 0.01619 D29 -3.12617 -0.00079 0.00369 -0.02327 -0.01958 3.13743 Item Value Threshold Converged? Maximum Force 0.009489 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.285157 0.001800 NO RMS Displacement 0.069933 0.001200 NO Predicted change in Energy=-4.105628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318009 1.064166 -0.101515 2 6 0 1.879477 1.277345 -0.128248 3 6 0 2.429578 1.332941 1.282735 4 6 0 3.072855 0.340750 1.857115 5 6 0 -0.830150 0.089507 -2.097793 6 6 0 -0.254356 1.109009 -1.500602 7 1 0 0.116700 0.107814 0.359247 8 1 0 2.326245 0.460120 -0.675594 9 1 0 2.236469 2.240830 1.828706 10 1 0 3.430486 0.406550 2.866910 11 1 0 -1.218949 0.164696 -3.095329 12 1 0 -0.150036 2.048417 -2.017974 13 1 0 -0.943573 -0.858760 -1.606625 14 1 0 3.277965 -0.573487 1.331857 15 1 0 -0.123029 1.849431 0.500970 16 1 0 2.087995 2.208014 -0.641531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576180 0.000000 3 C 2.539117 1.515445 0.000000 4 C 3.456695 2.498605 1.314595 0.000000 5 C 2.500671 3.554173 4.857975 5.562182 0.000000 6 C 1.512302 2.542624 3.873063 4.789031 1.314367 7 H 1.080480 2.170907 2.775459 3.322156 2.633231 8 H 2.174270 1.080299 2.146520 2.643160 3.481785 9 H 2.964925 2.210298 1.076866 2.076211 5.426761 10 H 4.351037 3.483516 2.090365 1.073273 6.549947 11 H 3.483419 4.431907 5.817559 6.555706 1.073264 12 H 2.204684 2.878288 4.249823 5.321604 2.075152 13 H 2.748561 3.836424 4.952787 5.437648 1.073927 14 H 3.673935 2.741031 2.087256 1.074149 5.392464 15 H 1.083579 2.175598 2.719140 3.785357 3.217285 16 H 2.175513 1.083090 2.141315 3.271063 3.889002 6 7 8 9 10 6 C 0.000000 7 H 2.144554 0.000000 8 H 2.785892 2.465179 0.000000 9 H 4.309237 3.347012 3.074168 0.000000 10 H 5.757315 4.166389 3.711004 2.422422 0.000000 11 H 2.089335 3.704226 4.302417 6.363676 7.564657 12 H 1.077518 3.080304 3.233672 4.530935 6.275186 13 H 2.087672 2.433741 3.646638 5.614412 6.383253 14 H 4.830208 3.376942 2.450301 3.041703 1.827600 15 H 2.138168 1.763743 3.051791 2.735563 4.506335 16 H 2.726247 3.049328 1.764385 2.474913 4.166139 11 12 13 14 15 11 H 0.000000 12 H 2.419024 0.000000 13 H 1.827439 3.041478 0.000000 14 H 6.353513 5.463235 5.151450 0.000000 15 H 4.119799 2.526935 3.528391 4.257660 0.000000 16 H 4.596972 2.632270 4.418926 3.612068 2.514462 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 0.535562 -0.214422 0.571927 2 6 0 -0.563775 -0.415424 -0.539558 3 6 0 -1.949183 -0.369852 0.072931 4 6 0 -2.755272 0.664743 -0.016480 5 6 0 2.806385 0.611785 -0.071577 6 6 0 1.922930 -0.359575 -0.012193 7 1 0 0.405991 0.769366 0.999489 8 1 0 -0.451023 0.366378 -1.276524 9 1 0 -2.245649 -1.240005 0.633806 10 1 0 -3.722621 0.671095 0.448396 11 1 0 3.779550 0.465345 -0.499832 12 1 0 2.161976 -1.331161 -0.412096 13 1 0 2.592704 1.590341 0.315836 14 1 0 -2.481537 1.542746 -0.571436 15 1 0 0.381696 -0.960528 1.342508 16 1 0 -0.400974 -1.377111 -1.010448 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8552678 1.4474680 1.3930329 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3283615346 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.691933734 A.U. after 12 cycles Convg = 0.6593D-08 -V/T = 2.0019 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 0.011849289 0.003035731 -0.006436768 2 6 -0.011422256 0.000044527 0.007665739 3 6 -0.002210640 0.000020889 -0.004832590 4 6 0.002060666 0.000298279 0.001324981 5 6 -0.001383149 -0.000346444 -0.001479429 6 6 0.001762864 0.000970646 0.003759927 7 1 -0.001815868 -0.000361741 0.001801694 8 1 0.001354972 -0.000074691 -0.001841728 9 1 -0.000105575 -0.000461504 -0.000118025 10 1 -0.000184274 -0.000699319 0.000193731 11 1 0.000283866 -0.000732724 -0.000273014 12 1 -0.000468869 -0.000420894 0.000366521 13 1 -0.000448293 -0.000612567 -0.000344855 14 1 0.000395620 -0.000625591 0.000448798 15 1 -0.001297112 -0.000155034 0.001823931 16 1 0.001628759 0.000120439 -0.002058914 ------------------------------------------------------------------- Cartesian Forces: Max 0.011849289 RMS 0.003110271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008603052 RMS 0.001435031 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= -5.76D-04 DEPred=-4.11D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 3.44D-01 DXNew= 2.4261D+00 1.0328D+00 Trust test= 1.40D+00 RLast= 3.44D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.02079 0.02151 0.02152 0.02154 Eigenvalues --- 0.02157 0.02170 0.02294 0.04883 0.05616 Eigenvalues --- 0.05700 0.06036 0.06762 0.09463 0.09653 Eigenvalues --- 0.12925 0.13066 0.15690 0.15915 0.15997 Eigenvalues --- 0.16000 0.16002 0.16086 0.20960 0.22030 Eigenvalues --- 0.22061 0.23063 0.33352 0.33723 0.35134 Eigenvalues --- 0.37203 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37247 0.37270 0.39592 0.46417 0.46491 Eigenvalues --- 0.47034 0.73985 RFO step: Lambda=-6.25892451D-04 EMin= 1.82541633D-03 Quartic linear search produced a step of 1.03687. Iteration 1 RMS(Cart)= 0.07707796 RMS(Int)= 0.00279195 Iteration 2 RMS(Cart)= 0.00399842 RMS(Int)= 0.00005594 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00005565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97855 -0.00860 -0.00540 -0.02870 -0.03409 2.94445 R2 2.85784 -0.00182 -0.00682 -0.00585 -0.01267 2.84517 R3 2.04181 0.00143 0.00151 0.00401 0.00552 2.04733 R4 2.04767 0.00143 0.00161 0.00398 0.00559 2.05326 R5 2.86378 -0.00285 -0.01030 -0.00866 -0.01896 2.84482 R6 2.04147 0.00155 0.00159 0.00434 0.00593 2.04740 R7 2.04674 0.00139 0.00160 0.00415 0.00575 2.05249 R8 2.48422 0.00275 -0.00107 0.00279 0.00172 2.48594 R9 2.03498 -0.00043 0.00100 -0.00071 0.00029 2.03527 R10 2.02819 0.00008 -0.00031 0.00026 -0.00005 2.02814 R11 2.02985 0.00039 -0.00016 0.00066 0.00050 2.03035 R12 2.48379 0.00294 -0.00118 0.00350 0.00232 2.48611 R13 2.02818 0.00010 -0.00029 0.00025 -0.00004 2.02814 R14 2.02943 0.00043 0.00016 0.00091 0.00107 2.03050 R15 2.03621 -0.00059 0.00066 -0.00123 -0.00057 2.03564 A1 1.93397 0.00047 0.00584 0.00801 0.01375 1.94772 A2 1.88759 0.00072 -0.00079 0.01038 0.00954 1.89713 A3 1.89087 0.00021 0.00057 0.00417 0.00472 1.89559 A4 1.92863 -0.00036 0.00004 -0.00203 -0.00216 1.92647 A5 1.91649 0.00007 -0.00110 -0.00101 -0.00222 1.91427 A6 1.90551 -0.00113 -0.00465 -0.01969 -0.02436 1.88115 A7 1.92706 0.00065 0.00180 0.01227 0.01397 1.94104 A8 1.89228 0.00047 0.00016 0.00615 0.00628 1.89856 A9 1.89123 0.00016 0.00120 0.00422 0.00538 1.89661 A10 1.92769 -0.00027 -0.00054 -0.00095 -0.00161 1.92608 A11 1.91753 0.00010 0.00040 -0.00104 -0.00075 1.91678 A12 1.90741 -0.00112 -0.00303 -0.02081 -0.02386 1.88355 A13 2.16126 0.00243 0.00527 0.01150 0.01674 2.17800 A14 2.02404 -0.00119 -0.00350 -0.00346 -0.00698 2.01706 A15 2.09734 -0.00123 -0.00188 -0.00753 -0.00944 2.08790 A16 2.12688 0.00024 -0.00090 0.00003 -0.00100 2.12588 A17 2.12019 0.00066 0.00084 0.00435 0.00506 2.12525 A18 2.03603 -0.00090 0.00072 -0.00457 -0.00397 2.03205 A19 2.12546 0.00034 -0.00098 0.00115 0.00006 2.12552 A20 2.12159 0.00055 0.00085 0.00313 0.00387 2.12546 A21 2.03609 -0.00089 0.00066 -0.00443 -0.00388 2.03221 A22 2.16898 0.00171 0.00289 0.00625 0.00913 2.17811 A23 2.01908 -0.00077 0.00019 -0.00106 -0.00088 2.01819 A24 2.09497 -0.00094 -0.00306 -0.00507 -0.00814 2.08682 D1 3.06890 0.00022 -0.01009 0.00549 -0.00462 3.06427 D2 -1.10033 0.00059 -0.00955 0.01576 0.00623 -1.09410 D3 0.96808 -0.00039 -0.01241 -0.00327 -0.01573 0.95234 D4 -1.09794 0.00054 -0.00698 0.01458 0.00765 -1.09029 D5 1.01602 0.00091 -0.00644 0.02485 0.01850 1.03452 D6 3.08443 -0.00008 -0.00930 0.00582 -0.00346 3.08097 D7 0.96540 -0.00029 -0.01264 -0.00079 -0.01347 0.95194 D8 3.07936 0.00008 -0.01210 0.00948 -0.00262 3.07675 D9 -1.13542 -0.00091 -0.01496 -0.00955 -0.02458 -1.16000 D10 2.01383 0.00008 0.06936 -0.01015 0.05922 2.07304 D11 -1.10821 0.00006 0.06824 -0.01716 0.05107 -1.05714 D12 -0.07814 -0.00090 0.06655 -0.02701 0.03957 -0.03857 D13 3.08300 -0.00091 0.06543 -0.03402 0.03143 3.11443 D14 -2.18116 0.00068 0.07303 -0.00057 0.07244 -2.10872 D15 0.97999 0.00067 0.07192 -0.00758 0.06429 1.04428 D16 1.80556 0.00049 0.12356 0.01254 0.13610 1.94166 D17 -1.30054 0.00036 0.12729 -0.00391 0.12337 -1.17717 D18 -0.28720 -0.00034 0.12255 -0.00242 0.12015 -0.16705 D19 2.88988 -0.00047 0.12628 -0.01887 0.10742 2.99731 D20 -2.39265 0.00116 0.12642 0.02477 0.15118 -2.24147 D21 0.78444 0.00103 0.13014 0.00833 0.13845 0.92288 D22 -3.11757 0.00035 0.00941 -0.00921 0.00021 -3.11736 D23 0.03842 -0.00011 -0.01933 0.00644 -0.01288 0.02554 D24 -0.01288 0.00049 0.00551 0.00800 0.01350 0.00062 D25 -3.14008 0.00003 -0.02323 0.02364 0.00041 -3.13967 D26 -3.13626 0.00048 0.00601 0.00149 0.00751 -3.12875 D27 -0.01502 0.00050 0.00720 0.00884 0.01603 0.00102 D28 0.01619 0.00007 -0.02150 0.01764 -0.00385 0.01234 D29 3.13743 0.00009 -0.02030 0.02499 0.00468 -3.14108 Item Value Threshold Converged? Maximum Force 0.008603 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.328315 0.001800 NO RMS Displacement 0.077430 0.001200 NO Predicted change in Energy=-5.483449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318498 1.057459 -0.119531 2 6 0 1.865614 1.242011 -0.106677 3 6 0 2.395389 1.301739 1.301171 4 6 0 3.142371 0.375426 1.861988 5 6 0 -0.876251 0.117342 -2.106252 6 6 0 -0.233512 1.103958 -1.519511 7 1 0 0.077708 0.111100 0.349706 8 1 0 2.319546 0.418986 -0.645575 9 1 0 2.106695 2.169497 1.870047 10 1 0 3.476372 0.457033 2.878670 11 1 0 -1.239857 0.198988 -3.112721 12 1 0 -0.064450 2.022146 -2.056859 13 1 0 -1.064787 -0.813389 -1.603528 14 1 0 3.451702 -0.502909 1.326069 15 1 0 -0.129863 1.847198 0.476997 16 1 0 2.110510 2.160757 -0.631667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558138 0.000000 3 C 2.528150 1.505412 0.000000 4 C 3.516510 2.501343 1.315505 0.000000 5 C 2.501661 3.575054 4.870007 5.653571 0.000000 6 C 1.505597 2.534066 3.860892 4.833413 1.315595 7 H 1.083402 2.164221 2.773906 3.427685 2.634731 8 H 2.165309 1.083437 2.138884 2.639472 3.526710 9 H 2.897015 2.196768 1.077018 2.071565 5.377757 10 H 4.395667 3.481814 2.090587 1.073247 6.626475 11 H 3.482044 4.446140 5.823532 6.631952 1.073245 12 H 2.197842 2.852538 4.224472 5.324730 2.071169 13 H 2.759673 3.879753 4.988373 5.578822 1.074494 14 H 3.787013 2.759199 2.091213 1.074415 5.558481 15 H 1.086536 2.165377 2.711768 3.846014 3.197292 16 H 2.165838 1.086132 2.134229 3.235809 3.907773 6 7 8 9 10 6 C 0.000000 7 H 2.139298 0.000000 8 H 2.784072 2.472087 0.000000 9 H 4.254533 3.265766 3.072125 0.000000 10 H 5.790142 4.250441 3.709447 2.413684 0.000000 11 H 2.090459 3.705685 4.336422 6.317460 7.629297 12 H 1.077216 3.076339 3.200826 4.489563 6.272675 13 H 2.091482 2.444401 3.726946 5.569706 6.505858 14 H 4.925459 3.565687 2.453374 3.040841 1.825560 15 H 2.132884 1.753091 3.049518 2.654554 4.550332 16 H 2.720208 3.049012 1.754325 2.501733 4.134093 11 12 13 14 15 11 H 0.000000 12 H 2.412537 0.000000 13 H 1.825712 3.040797 0.000000 14 H 6.496633 5.493945 5.392365 0.000000 15 H 4.103019 2.540731 3.504482 4.367096 0.000000 16 H 4.607508 2.604004 4.457866 3.567442 2.519271 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 0.551072 -0.227435 0.548589 2 6 0 -0.568603 -0.364907 -0.526223 3 6 0 -1.934947 -0.349802 0.105553 4 6 0 -2.812597 0.621101 -0.027225 5 6 0 2.840894 0.592567 -0.036749 6 6 0 1.922350 -0.348962 -0.061043 7 1 0 0.441737 0.730097 1.043501 8 1 0 -0.472530 0.448067 -1.235927 9 1 0 -2.171910 -1.201251 0.721063 10 1 0 -3.766676 0.592132 0.463440 11 1 0 3.800621 0.458041 -0.497925 12 1 0 2.131884 -1.283357 -0.554395 13 1 0 2.670111 1.537456 0.445491 14 1 0 -2.612873 1.485109 -0.633829 15 1 0 0.412351 -1.004589 1.295148 16 1 0 -0.421736 -1.297072 -1.063979 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5625744 1.4191502 1.3757976 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3315592893 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.692509077 A.U. after 12 cycles Convg = 0.9734D-08 -V/T = 2.0017 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 0.003124369 0.000384458 0.001554465 2 6 -0.003154456 -0.000891603 -0.001605626 3 6 -0.000025373 0.000888914 0.001300872 4 6 0.000346987 -0.000385295 0.000275989 5 6 0.000135532 -0.000579370 -0.000437046 6 6 -0.000208883 0.000565430 -0.001147417 7 1 -0.000422909 0.000133020 0.000276905 8 1 0.000195008 0.000157827 -0.000371980 9 1 -0.000254489 -0.000120880 0.000085330 10 1 0.000271297 -0.000090004 -0.000000545 11 1 -0.000311351 -0.000123501 0.000006156 12 1 0.000058231 0.000051704 0.000228294 13 1 -0.000035861 -0.000127854 -0.000152097 14 1 0.000101746 -0.000206274 0.000057568 15 1 -0.000175066 0.000226637 0.000127620 16 1 0.000355219 0.000116789 -0.000198488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003154456 RMS 0.000815096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002215360 RMS 0.000459942 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= -5.75D-04 DEPred=-5.48D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 3.55D-01 DXNew= 2.4261D+00 1.0658D+00 Trust test= 1.05D+00 RLast= 3.55D-01 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.01948 0.02151 0.02152 0.02154 Eigenvalues --- 0.02156 0.02171 0.02323 0.04899 0.05442 Eigenvalues --- 0.05549 0.05925 0.06704 0.09535 0.09816 Eigenvalues --- 0.13032 0.13169 0.15795 0.15834 0.16000 Eigenvalues --- 0.16001 0.16010 0.16083 0.21388 0.22009 Eigenvalues --- 0.22086 0.22934 0.32409 0.33724 0.34476 Eigenvalues --- 0.37196 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37248 0.37252 0.39481 0.46418 0.46503 Eigenvalues --- 0.47745 0.72932 RFO step: Lambda=-5.61470064D-05 EMin= 1.94709227D-03 Quartic linear search produced a step of 0.10027. Iteration 1 RMS(Cart)= 0.00913202 RMS(Int)= 0.00003651 Iteration 2 RMS(Cart)= 0.00005388 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94445 -0.00222 -0.00342 -0.00513 -0.00855 2.93590 R2 2.84517 0.00152 -0.00127 0.00338 0.00211 2.84728 R3 2.04733 0.00010 0.00055 0.00022 0.00077 2.04810 R4 2.05326 0.00031 0.00056 0.00079 0.00135 2.05461 R5 2.84482 0.00177 -0.00190 0.00397 0.00207 2.84688 R6 2.04740 0.00015 0.00059 0.00035 0.00094 2.04834 R7 2.05249 0.00027 0.00058 0.00070 0.00128 2.05377 R8 2.48594 0.00103 0.00017 0.00139 0.00156 2.48750 R9 2.03527 0.00002 0.00003 0.00005 0.00007 2.03534 R10 2.02814 0.00008 0.00000 0.00018 0.00018 2.02832 R11 2.03035 0.00017 0.00005 0.00045 0.00050 2.03085 R12 2.48611 0.00099 0.00023 0.00126 0.00149 2.48761 R13 2.02814 0.00009 0.00000 0.00022 0.00021 2.02835 R14 2.03050 0.00005 0.00011 0.00010 0.00021 2.03071 R15 2.03564 -0.00006 -0.00006 -0.00018 -0.00024 2.03541 A1 1.94772 -0.00059 0.00138 -0.00287 -0.00150 1.94621 A2 1.89713 0.00034 0.00096 0.00228 0.00323 1.90036 A3 1.89559 0.00025 0.00047 0.00168 0.00215 1.89774 A4 1.92647 0.00008 -0.00022 0.00001 -0.00022 1.92625 A5 1.91427 0.00016 -0.00022 0.00051 0.00028 1.91455 A6 1.88115 -0.00023 -0.00244 -0.00152 -0.00397 1.87718 A7 1.94104 -0.00022 0.00140 -0.00074 0.00065 1.94168 A8 1.89856 0.00025 0.00063 0.00244 0.00306 1.90163 A9 1.89661 0.00011 0.00054 0.00047 0.00101 1.89762 A10 1.92608 0.00008 -0.00016 0.00115 0.00097 1.92705 A11 1.91678 0.00002 -0.00008 -0.00066 -0.00075 1.91603 A12 1.88355 -0.00024 -0.00239 -0.00270 -0.00509 1.87846 A13 2.17800 -0.00014 0.00168 -0.00108 0.00060 2.17860 A14 2.01706 0.00005 -0.00070 0.00052 -0.00018 2.01688 A15 2.08790 0.00009 -0.00095 0.00057 -0.00038 2.08752 A16 2.12588 0.00017 -0.00010 0.00096 0.00086 2.12674 A17 2.12525 0.00008 0.00051 0.00042 0.00092 2.12617 A18 2.03205 -0.00025 -0.00040 -0.00138 -0.00178 2.03027 A19 2.12552 0.00018 0.00001 0.00104 0.00105 2.12657 A20 2.12546 0.00010 0.00039 0.00052 0.00091 2.12637 A21 2.03221 -0.00028 -0.00039 -0.00157 -0.00196 2.03025 A22 2.17811 0.00016 0.00092 0.00044 0.00135 2.17947 A23 2.01819 -0.00031 -0.00009 -0.00163 -0.00172 2.01647 A24 2.08682 0.00015 -0.00082 0.00117 0.00035 2.08718 D1 3.06427 0.00004 -0.00046 0.00297 0.00250 3.06677 D2 -1.09410 0.00017 0.00062 0.00555 0.00618 -1.08793 D3 0.95234 0.00008 -0.00158 0.00395 0.00236 0.95470 D4 -1.09029 -0.00001 0.00077 0.00267 0.00344 -1.08685 D5 1.03452 0.00012 0.00185 0.00525 0.00712 1.04164 D6 3.08097 0.00003 -0.00035 0.00365 0.00330 3.08427 D7 0.95194 0.00004 -0.00135 0.00303 0.00168 0.95361 D8 3.07675 0.00017 -0.00026 0.00561 0.00535 3.08210 D9 -1.16000 0.00008 -0.00246 0.00401 0.00154 -1.15846 D10 2.07304 -0.00015 0.00594 -0.00899 -0.00305 2.06999 D11 -1.05714 -0.00011 0.00512 -0.00685 -0.00173 -1.05887 D12 -0.03857 -0.00024 0.00397 -0.00996 -0.00599 -0.04456 D13 3.11443 -0.00020 0.00315 -0.00781 -0.00466 3.10977 D14 -2.10872 -0.00011 0.00726 -0.00841 -0.00115 -2.10987 D15 1.04428 -0.00007 0.00645 -0.00626 0.00018 1.04446 D16 1.94166 0.00021 0.01365 0.00655 0.02019 1.96186 D17 -1.17717 0.00019 0.01237 0.00620 0.01857 -1.15860 D18 -0.16705 -0.00001 0.01205 0.00319 0.01524 -0.15180 D19 2.99731 -0.00003 0.01077 0.00284 0.01361 3.01092 D20 -2.24147 0.00023 0.01516 0.00622 0.02138 -2.22009 D21 0.92288 0.00021 0.01388 0.00587 0.01975 0.94264 D22 -3.11736 -0.00017 0.00002 -0.00615 -0.00612 -3.12348 D23 0.02554 -0.00004 -0.00129 -0.00512 -0.00641 0.01913 D24 0.00062 -0.00015 0.00135 -0.00579 -0.00443 -0.00382 D25 -3.13967 -0.00002 0.00004 -0.00476 -0.00472 3.13879 D26 -3.12875 -0.00018 0.00075 -0.00709 -0.00634 -3.13509 D27 0.00102 -0.00022 0.00161 -0.00933 -0.00772 -0.00671 D28 0.01234 -0.00004 -0.00039 -0.00534 -0.00572 0.00662 D29 -3.14108 -0.00008 0.00047 -0.00758 -0.00711 3.13500 Item Value Threshold Converged? Maximum Force 0.002215 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.029538 0.001800 NO RMS Displacement 0.009127 0.001200 NO Predicted change in Energy=-3.317593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316697 1.061286 -0.118590 2 6 0 1.860291 1.236880 -0.104650 3 6 0 2.390298 1.296941 1.304265 4 6 0 3.150407 0.377870 1.861280 5 6 0 -0.875977 0.118185 -2.108385 6 6 0 -0.231603 1.104601 -1.521329 7 1 0 0.066564 0.119177 0.355231 8 1 0 2.313255 0.413062 -0.644151 9 1 0 2.091435 2.158871 1.876813 10 1 0 3.488520 0.461518 2.876536 11 1 0 -1.241424 0.199841 -3.114307 12 1 0 -0.056481 2.020606 -2.060210 13 1 0 -1.065154 -0.813141 -1.606770 14 1 0 3.467332 -0.497226 1.323968 15 1 0 -0.130432 1.855438 0.474295 16 1 0 2.111959 2.153433 -0.631667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553612 0.000000 3 C 2.525841 1.506505 0.000000 4 C 3.523756 2.503434 1.316330 0.000000 5 C 2.504236 3.571217 4.868696 5.660164 0.000000 6 C 1.506714 2.529920 3.859449 4.838200 1.316384 7 H 1.083809 2.162916 2.772640 3.441686 2.637761 8 H 2.163945 1.083935 2.140912 2.641827 3.521667 9 H 2.887217 2.197656 1.077058 2.072107 5.371381 10 H 4.403517 3.484219 2.091903 1.073341 6.634467 11 H 3.484846 4.444560 5.823814 6.639002 1.073358 12 H 2.197600 2.848238 4.222572 5.325486 2.071979 13 H 2.763634 3.875200 4.986655 5.587203 1.074604 14 H 3.799532 2.762365 2.092708 1.074681 5.569930 15 H 1.087250 2.163509 2.711983 3.856274 3.200643 16 H 2.163099 1.086809 2.135154 3.231994 3.905213 6 7 8 9 10 6 C 0.000000 7 H 2.140430 0.000000 8 H 2.779203 2.476440 0.000000 9 H 4.249160 3.252025 3.074462 0.000000 10 H 5.796041 4.264266 3.711985 2.415015 0.000000 11 H 2.091867 3.708777 4.333921 6.313242 7.637476 12 H 1.077091 3.076512 3.194538 4.486961 6.274492 13 H 2.092807 2.449377 3.720734 5.561678 6.516190 14 H 4.933933 3.589378 2.456423 3.041971 1.824858 15 H 2.134598 1.751452 3.050079 2.644962 4.561863 16 H 2.717320 3.048902 1.752018 2.508570 4.130978 11 12 13 14 15 11 H 0.000000 12 H 2.414621 0.000000 13 H 1.824793 3.041899 0.000000 14 H 6.508193 5.496309 5.406706 0.000000 15 H 4.105285 2.540957 3.510819 4.381882 0.000000 16 H 4.607081 2.600099 4.454821 3.561957 2.517989 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 0.551565 -0.239898 0.546568 2 6 0 -0.565768 -0.352098 -0.527064 3 6 0 -1.933084 -0.348270 0.105383 4 6 0 -2.818410 0.617238 -0.023904 5 6 0 2.841702 0.593821 -0.029090 6 6 0 1.922406 -0.347528 -0.069387 7 1 0 0.444801 0.705053 1.066481 8 1 0 -0.469044 0.472898 -1.223442 9 1 0 -2.164561 -1.204073 0.716998 10 1 0 -3.774525 0.577898 0.462262 11 1 0 3.802467 0.467236 -0.490614 12 1 0 2.129451 -1.271410 -0.582904 13 1 0 2.671536 1.531315 0.467822 14 1 0 -2.623817 1.487982 -0.622968 15 1 0 0.414773 -1.033427 1.277125 16 1 0 -0.421550 -1.273059 -1.085799 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6035246 1.4173097 1.3748014 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3046272715 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.692549338 A.U. after 10 cycles Convg = 0.7378D-08 -V/T = 2.0018 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 0.000936512 -0.000196256 0.001202087 2 6 -0.000933217 -0.000479304 -0.001347073 3 6 0.000740894 0.000035673 0.001294457 4 6 -0.000174066 0.000023905 -0.000219369 5 6 0.000501558 -0.000011961 0.000103881 6 6 -0.000747402 -0.000149731 -0.001141476 7 1 -0.000130288 0.000131034 -0.000032519 8 1 -0.000077243 0.000064985 0.000139394 9 1 -0.000090959 -0.000020407 -0.000039799 10 1 -0.000016588 -0.000013522 0.000024090 11 1 0.000101964 -0.000033993 -0.000050163 12 1 -0.000250229 0.000197926 0.000174742 13 1 -0.000186801 0.000115016 0.000093136 14 1 0.000109207 0.000121916 -0.000061634 15 1 0.000080539 0.000148923 -0.000388822 16 1 0.000136120 0.000065796 0.000249071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347073 RMS 0.000463271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001138995 RMS 0.000222538 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= -4.03D-05 DEPred=-3.32D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 5.22D-02 DXNew= 2.4261D+00 1.5672D-01 Trust test= 1.21D+00 RLast= 5.22D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.01283 0.02150 0.02152 0.02154 Eigenvalues --- 0.02157 0.02176 0.02860 0.04902 0.05486 Eigenvalues --- 0.05569 0.06314 0.06682 0.09314 0.09828 Eigenvalues --- 0.13042 0.13182 0.15608 0.15984 0.16000 Eigenvalues --- 0.16001 0.16030 0.16109 0.21403 0.21911 Eigenvalues --- 0.22088 0.23931 0.33690 0.33777 0.35320 Eigenvalues --- 0.37148 0.37224 0.37230 0.37230 0.37232 Eigenvalues --- 0.37246 0.37326 0.39093 0.41700 0.46424 Eigenvalues --- 0.46513 0.76743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.11972144D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28197 -0.28197 Iteration 1 RMS(Cart)= 0.01225473 RMS(Int)= 0.00007124 Iteration 2 RMS(Cart)= 0.00009592 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93590 -0.00033 -0.00241 -0.00316 -0.00557 2.93033 R2 2.84728 0.00098 0.00060 0.00258 0.00317 2.85045 R3 2.04810 -0.00010 0.00022 -0.00001 0.00021 2.04831 R4 2.05461 -0.00014 0.00038 -0.00003 0.00035 2.05495 R5 2.84688 0.00114 0.00058 0.00274 0.00332 2.85021 R6 2.04834 -0.00015 0.00027 -0.00015 0.00012 2.04846 R7 2.05377 -0.00003 0.00036 0.00030 0.00066 2.05443 R8 2.48750 -0.00025 0.00044 -0.00035 0.00009 2.48759 R9 2.03534 -0.00001 0.00002 -0.00005 -0.00003 2.03532 R10 2.02832 0.00002 0.00005 0.00008 0.00013 2.02845 R11 2.03085 -0.00004 0.00014 0.00000 0.00015 2.03100 R12 2.48761 -0.00032 0.00042 -0.00055 -0.00013 2.48748 R13 2.02835 0.00001 0.00006 0.00006 0.00012 2.02848 R14 2.03071 -0.00002 0.00006 0.00001 0.00007 2.03078 R15 2.03541 0.00004 -0.00007 0.00005 -0.00001 2.03539 A1 1.94621 0.00010 -0.00042 0.00041 -0.00001 1.94620 A2 1.90036 0.00003 0.00091 0.00152 0.00243 1.90278 A3 1.89774 0.00004 0.00061 0.00102 0.00163 1.89937 A4 1.92625 -0.00009 -0.00006 -0.00092 -0.00098 1.92527 A5 1.91455 -0.00016 0.00008 -0.00198 -0.00191 1.91264 A6 1.87718 0.00008 -0.00112 -0.00001 -0.00114 1.87605 A7 1.94168 0.00028 0.00018 0.00166 0.00184 1.94353 A8 1.90163 -0.00001 0.00086 0.00140 0.00226 1.90389 A9 1.89762 0.00000 0.00028 0.00075 0.00104 1.89866 A10 1.92705 -0.00015 0.00027 -0.00116 -0.00089 1.92616 A11 1.91603 -0.00020 -0.00021 -0.00212 -0.00233 1.91370 A12 1.87846 0.00009 -0.00144 -0.00056 -0.00200 1.87647 A13 2.17860 -0.00024 0.00017 -0.00067 -0.00051 2.17809 A14 2.01688 0.00005 -0.00005 -0.00039 -0.00044 2.01644 A15 2.08752 0.00020 -0.00011 0.00106 0.00096 2.08848 A16 2.12674 0.00003 0.00024 0.00037 0.00061 2.12735 A17 2.12617 -0.00005 0.00026 0.00000 0.00026 2.12643 A18 2.03027 0.00002 -0.00050 -0.00037 -0.00087 2.02940 A19 2.12657 0.00001 0.00030 0.00027 0.00057 2.12713 A20 2.12637 -0.00003 0.00026 0.00011 0.00036 2.12673 A21 2.03025 0.00002 -0.00055 -0.00038 -0.00093 2.02932 A22 2.17947 -0.00017 0.00038 -0.00033 0.00005 2.17952 A23 2.01647 -0.00001 -0.00049 -0.00078 -0.00127 2.01521 A24 2.08718 0.00018 0.00010 0.00109 0.00119 2.08837 D1 3.06677 0.00002 0.00070 0.00299 0.00369 3.07046 D2 -1.08793 0.00000 0.00174 0.00355 0.00529 -1.08263 D3 0.95470 0.00010 0.00067 0.00408 0.00475 0.95945 D4 -1.08685 -0.00001 0.00097 0.00313 0.00410 -1.08275 D5 1.04164 -0.00003 0.00201 0.00369 0.00570 1.04734 D6 3.08427 0.00007 0.00093 0.00422 0.00515 3.08942 D7 0.95361 0.00013 0.00047 0.00452 0.00499 0.95861 D8 3.08210 0.00011 0.00151 0.00509 0.00660 3.08870 D9 -1.15846 0.00021 0.00043 0.00561 0.00605 -1.15241 D10 2.06999 -0.00013 -0.00086 -0.00415 -0.00501 2.06498 D11 -1.05887 -0.00011 -0.00049 -0.00247 -0.00295 -1.06182 D12 -0.04456 -0.00017 -0.00169 -0.00571 -0.00740 -0.05196 D13 3.10977 -0.00015 -0.00131 -0.00403 -0.00535 3.10442 D14 -2.10987 -0.00012 -0.00032 -0.00392 -0.00424 -2.11411 D15 1.04446 -0.00010 0.00005 -0.00224 -0.00219 1.04227 D16 1.96186 0.00011 0.00569 0.01796 0.02365 1.98551 D17 -1.15860 0.00011 0.00524 0.01794 0.02318 -1.13542 D18 -0.15180 0.00004 0.00430 0.01586 0.02016 -0.13164 D19 3.01092 0.00004 0.00384 0.01585 0.01969 3.03061 D20 -2.22009 0.00015 0.00603 0.01857 0.02460 -2.19549 D21 0.94264 0.00015 0.00557 0.01856 0.02412 0.96676 D22 -3.12348 0.00002 -0.00173 0.00247 0.00075 -3.12274 D23 0.01913 0.00015 -0.00181 0.00535 0.00354 0.02267 D24 -0.00382 0.00002 -0.00125 0.00247 0.00122 -0.00260 D25 3.13879 0.00014 -0.00133 0.00535 0.00402 -3.14038 D26 -3.13509 0.00011 -0.00179 0.00755 0.00577 -3.12932 D27 -0.00671 0.00009 -0.00218 0.00580 0.00362 -0.00309 D28 0.00662 0.00022 -0.00161 0.00967 0.00806 0.01468 D29 3.13500 0.00019 -0.00201 0.00792 0.00591 3.14091 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.048728 0.001800 NO RMS Displacement 0.012244 0.001200 NO Predicted change in Energy=-1.843794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313518 1.066335 -0.118552 2 6 0 1.855260 1.231562 -0.101503 3 6 0 2.385717 1.291011 1.309151 4 6 0 3.160406 0.380004 1.859396 5 6 0 -0.875992 0.118427 -2.109829 6 6 0 -0.231401 1.105651 -1.524528 7 1 0 0.053360 0.129062 0.359697 8 1 0 2.306210 0.405588 -0.639516 9 1 0 2.073911 2.144908 1.886782 10 1 0 3.497836 0.461103 2.875157 11 1 0 -1.234151 0.194698 -3.118860 12 1 0 -0.050662 2.019126 -2.065830 13 1 0 -1.074934 -0.808206 -1.603240 14 1 0 3.493118 -0.484974 1.315133 15 1 0 -0.131693 1.866877 0.467478 16 1 0 2.115183 2.146170 -0.628609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550664 0.000000 3 C 2.526425 1.508264 0.000000 4 C 3.533851 2.504732 1.316376 0.000000 5 C 2.505723 3.568218 4.868585 5.667070 0.000000 6 C 1.508393 2.528835 3.861787 4.845808 1.316316 7 H 1.083920 2.162187 2.773351 3.459163 2.638629 8 H 2.163056 1.083996 2.141868 2.640998 3.517199 9 H 2.878136 2.198928 1.077043 2.072705 5.364835 10 H 4.412311 3.485996 2.092351 1.073409 6.640624 11 H 3.486671 4.441170 5.823455 6.643004 1.073424 12 H 2.198256 2.848048 4.225706 5.329642 2.072622 13 H 2.765140 3.873230 4.986466 5.598197 1.074643 14 H 3.817312 2.763319 2.092963 1.074759 5.584226 15 H 1.087434 2.162255 2.716135 3.871195 3.202119 16 H 2.161528 1.087156 2.135275 3.225214 3.905494 6 7 8 9 10 6 C 0.000000 7 H 2.141288 0.000000 8 H 2.777193 2.479965 0.000000 9 H 4.246357 3.237012 3.075936 0.000000 10 H 5.803437 4.278108 3.711602 2.416536 0.000000 11 H 2.092185 3.709764 4.327329 6.308965 7.641395 12 H 1.077085 3.076742 3.192604 4.489184 6.279541 13 H 2.092986 2.450437 3.719435 5.551249 6.525138 14 H 4.946292 3.622408 2.454079 3.042566 1.824489 15 H 2.134829 1.750960 3.050274 2.637502 4.576746 16 H 2.718788 3.049031 1.751067 2.515731 4.126447 11 12 13 14 15 11 H 0.000000 12 H 2.416207 0.000000 13 H 1.824355 3.042520 0.000000 14 H 6.516849 5.500891 5.430330 0.000000 15 H 4.107726 2.539172 3.511929 4.403292 0.000000 16 H 4.607345 2.602428 4.455905 3.549613 2.515525 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 0.553833 -0.255608 0.543379 2 6 0 -0.564111 -0.337368 -0.528104 3 6 0 -1.932728 -0.346409 0.105667 4 6 0 -2.824930 0.613341 -0.019643 5 6 0 2.842114 0.596080 -0.019687 6 6 0 1.924613 -0.345883 -0.079567 7 1 0 0.450262 0.673581 1.091798 8 1 0 -0.467796 0.503266 -1.205676 9 1 0 -2.157248 -1.206826 0.713364 10 1 0 -3.780594 0.566203 0.466865 11 1 0 3.800084 0.485083 -0.491082 12 1 0 2.130070 -1.256559 -0.616752 13 1 0 2.674580 1.518377 0.505820 14 1 0 -2.638122 1.486461 -0.617866 15 1 0 0.421054 -1.069801 1.251879 16 1 0 -0.425039 -1.244696 -1.110621 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6372123 1.4144459 1.3729278 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2470399948 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.692570739 A.U. after 10 cycles Convg = 0.8249D-08 -V/T = 2.0018 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 -0.001006248 -0.000252406 0.000685166 2 6 0.000903574 0.000108703 -0.000796176 3 6 0.000274749 -0.000326889 0.000565748 4 6 0.000025268 0.000110384 -0.000269648 5 6 0.000210927 -0.000020709 0.000133086 6 6 -0.000147063 -0.000186363 -0.000463551 7 1 0.000034852 0.000095922 -0.000105682 8 1 -0.000197697 -0.000036895 0.000239582 9 1 -0.000110455 -0.000057970 0.000000757 10 1 -0.000006443 0.000114612 -0.000028909 11 1 -0.000018682 0.000126315 0.000045739 12 1 -0.000135722 0.000071148 0.000012240 13 1 0.000131245 0.000049699 0.000041834 14 1 -0.000160705 0.000070858 -0.000000653 15 1 0.000273771 0.000119114 -0.000343678 16 1 -0.000071370 0.000014476 0.000284145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006248 RMS 0.000305037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000652794 RMS 0.000147680 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= -2.14D-05 DEPred=-1.84D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 6.11D-02 DXNew= 2.4261D+00 1.8332D-01 Trust test= 1.16D+00 RLast= 6.11D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00745 0.02150 0.02152 0.02154 Eigenvalues --- 0.02158 0.02182 0.03270 0.04876 0.05530 Eigenvalues --- 0.05651 0.06451 0.06693 0.09582 0.09858 Eigenvalues --- 0.13051 0.13183 0.15622 0.15977 0.16000 Eigenvalues --- 0.16001 0.16066 0.16259 0.21301 0.21917 Eigenvalues --- 0.22161 0.23818 0.33722 0.33785 0.36284 Eigenvalues --- 0.37199 0.37215 0.37230 0.37231 0.37232 Eigenvalues --- 0.37247 0.37549 0.39602 0.42140 0.46431 Eigenvalues --- 0.46514 0.78267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.57969600D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13040 0.00026 -0.13065 Iteration 1 RMS(Cart)= 0.00698522 RMS(Int)= 0.00001464 Iteration 2 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93033 0.00065 -0.00184 0.00062 -0.00123 2.92911 R2 2.85045 0.00020 0.00069 0.00150 0.00219 2.85264 R3 2.04831 -0.00014 0.00013 -0.00034 -0.00021 2.04810 R4 2.05495 -0.00021 0.00022 -0.00051 -0.00028 2.05467 R5 2.85021 0.00025 0.00070 0.00186 0.00257 2.85278 R6 2.04846 -0.00017 0.00014 -0.00045 -0.00031 2.04815 R7 2.05443 -0.00014 0.00025 -0.00028 -0.00003 2.05440 R8 2.48759 -0.00041 0.00022 -0.00035 -0.00013 2.48746 R9 2.03532 -0.00001 0.00001 -0.00016 -0.00016 2.03516 R10 2.02845 -0.00002 0.00004 -0.00001 0.00003 2.02848 R11 2.03100 -0.00011 0.00008 -0.00019 -0.00011 2.03089 R12 2.48748 -0.00037 0.00018 -0.00031 -0.00013 2.48734 R13 2.02848 -0.00003 0.00004 -0.00003 0.00002 2.02850 R14 2.03078 -0.00005 0.00004 -0.00008 -0.00004 2.03074 R15 2.03539 0.00003 -0.00003 -0.00001 -0.00004 2.03535 A1 1.94620 0.00001 -0.00020 -0.00062 -0.00081 1.94539 A2 1.90278 -0.00004 0.00074 0.00012 0.00085 1.90364 A3 1.89937 -0.00006 0.00049 -0.00016 0.00033 1.89970 A4 1.92527 -0.00003 -0.00016 -0.00065 -0.00081 1.92446 A5 1.91264 -0.00001 -0.00021 -0.00033 -0.00054 1.91210 A6 1.87605 0.00014 -0.00067 0.00173 0.00106 1.87711 A7 1.94353 0.00008 0.00032 0.00014 0.00047 1.94399 A8 1.90389 -0.00007 0.00069 -0.00015 0.00054 1.90443 A9 1.89866 -0.00002 0.00027 0.00026 0.00052 1.89918 A10 1.92616 -0.00009 0.00001 -0.00123 -0.00122 1.92493 A11 1.91370 -0.00006 -0.00040 -0.00056 -0.00096 1.91274 A12 1.87647 0.00016 -0.00093 0.00162 0.00070 1.87716 A13 2.17809 -0.00015 0.00001 -0.00090 -0.00089 2.17720 A14 2.01644 0.00004 -0.00008 0.00004 -0.00004 2.01639 A15 2.08848 0.00011 0.00007 0.00088 0.00095 2.08943 A16 2.12735 -0.00006 0.00019 -0.00008 0.00011 2.12746 A17 2.12643 -0.00007 0.00015 -0.00038 -0.00023 2.12620 A18 2.02940 0.00014 -0.00035 0.00046 0.00012 2.02952 A19 2.12713 -0.00007 0.00021 -0.00014 0.00007 2.12720 A20 2.12673 -0.00008 0.00017 -0.00039 -0.00022 2.12651 A21 2.02932 0.00015 -0.00038 0.00052 0.00015 2.02946 A22 2.17952 -0.00024 0.00018 -0.00098 -0.00080 2.17871 A23 2.01521 0.00015 -0.00039 0.00027 -0.00012 2.01508 A24 2.08837 0.00009 0.00020 0.00072 0.00092 2.08929 D1 3.07046 0.00008 0.00081 0.00468 0.00549 3.07595 D2 -1.08263 -0.00002 0.00150 0.00312 0.00462 -1.07801 D3 0.95945 0.00012 0.00093 0.00512 0.00605 0.96550 D4 -1.08275 0.00002 0.00098 0.00354 0.00452 -1.07823 D5 1.04734 -0.00009 0.00167 0.00198 0.00365 1.05099 D6 3.08942 0.00005 0.00110 0.00398 0.00508 3.09450 D7 0.95861 0.00013 0.00087 0.00559 0.00646 0.96506 D8 3.08870 0.00002 0.00156 0.00403 0.00559 3.09429 D9 -1.15241 0.00016 0.00099 0.00603 0.00702 -1.14539 D10 2.06498 -0.00011 -0.00105 -0.01072 -0.01178 2.05321 D11 -1.06182 -0.00013 -0.00061 -0.01068 -0.01129 -1.07311 D12 -0.05196 -0.00004 -0.00175 -0.01001 -0.01176 -0.06371 D13 3.10442 -0.00006 -0.00131 -0.00997 -0.01127 3.09315 D14 -2.11411 -0.00018 -0.00070 -0.01154 -0.01224 -2.12635 D15 1.04227 -0.00020 -0.00026 -0.01149 -0.01176 1.03051 D16 1.98551 0.00003 0.00572 -0.00018 0.00555 1.99106 D17 -1.13542 0.00001 0.00545 -0.00126 0.00419 -1.13123 D18 -0.13164 0.00013 0.00462 0.00076 0.00539 -0.12625 D19 3.03061 0.00010 0.00435 -0.00032 0.00403 3.03464 D20 -2.19549 0.00002 0.00600 -0.00014 0.00586 -2.18963 D21 0.96676 0.00000 0.00573 -0.00122 0.00450 0.97126 D22 -3.12274 -0.00007 -0.00070 -0.00201 -0.00272 -3.12545 D23 0.02267 -0.00009 -0.00038 -0.00267 -0.00304 0.01962 D24 -0.00260 -0.00004 -0.00042 -0.00090 -0.00132 -0.00391 D25 -3.14038 -0.00007 -0.00009 -0.00155 -0.00165 3.14116 D26 -3.12932 -0.00008 -0.00008 -0.00129 -0.00136 -3.13068 D27 -0.00309 -0.00006 -0.00054 -0.00134 -0.00188 -0.00497 D28 0.01468 -0.00008 0.00030 -0.00085 -0.00055 0.01413 D29 3.14091 -0.00006 -0.00016 -0.00090 -0.00106 3.13985 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.024295 0.001800 NO RMS Displacement 0.006986 0.001200 NO Predicted change in Energy=-8.446491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310675 1.072771 -0.117247 2 6 0 1.852404 1.231990 -0.100791 3 6 0 2.384830 1.288789 1.310683 4 6 0 3.161284 0.376927 1.856843 5 6 0 -0.869965 0.114830 -2.109584 6 6 0 -0.233184 1.107438 -1.524999 7 1 0 0.045983 0.138700 0.364513 8 1 0 2.300444 0.404439 -0.638483 9 1 0 2.073576 2.141493 1.890219 10 1 0 3.502266 0.456336 2.871568 11 1 0 -1.228821 0.187550 -3.118640 12 1 0 -0.057723 2.021690 -2.066682 13 1 0 -1.062078 -0.812647 -1.601955 14 1 0 3.491672 -0.487267 1.310040 15 1 0 -0.131801 1.878256 0.463782 16 1 0 2.116126 2.146046 -0.626938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550016 0.000000 3 C 2.527403 1.509624 0.000000 4 C 3.536553 2.505321 1.316307 0.000000 5 C 2.506186 3.562946 4.865192 5.661467 0.000000 6 C 1.509553 2.528548 3.863674 4.846949 1.316245 7 H 1.083810 2.162163 2.772750 3.462499 2.638312 8 H 2.162761 1.083833 2.142066 2.639784 3.507065 9 H 2.877482 2.200053 1.076961 2.073142 5.363788 10 H 4.415796 3.486919 2.092367 1.073424 6.636633 11 H 3.487410 4.437591 5.821521 6.638097 1.073434 12 H 2.199196 2.852532 4.231998 5.334914 2.073088 13 H 2.764708 3.863708 4.978018 5.587053 1.074620 14 H 3.819635 2.762877 2.092719 1.074701 5.574964 15 H 1.087283 2.161821 2.719953 3.878017 3.205740 16 H 2.161333 1.087142 2.135759 3.223555 3.903950 6 7 8 9 10 6 C 0.000000 7 H 2.141645 0.000000 8 H 2.774777 2.481776 0.000000 9 H 4.249015 3.232660 3.076225 0.000000 10 H 5.805800 4.281600 3.710462 2.417427 0.000000 11 H 2.092171 3.709430 4.319019 6.309706 7.637933 12 H 1.077063 3.076868 3.196280 4.495982 6.285711 13 H 2.092776 2.449460 3.703529 5.545678 6.515823 14 H 4.945208 3.627482 2.451715 3.042693 1.824518 15 H 2.135343 1.751433 3.050072 2.639641 4.585382 16 H 2.721118 3.049247 1.751371 2.517521 4.125051 11 12 13 14 15 11 H 0.000000 12 H 2.417055 0.000000 13 H 1.824427 3.042723 0.000000 14 H 6.507814 5.504119 5.415000 0.000000 15 H 4.110437 2.535609 3.517619 4.409241 0.000000 16 H 4.607924 2.610355 4.450338 3.546596 2.512879 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 0.554546 -0.268928 0.542693 2 6 0 -0.562340 -0.331431 -0.530251 3 6 0 -1.932978 -0.346526 0.102273 4 6 0 -2.823966 0.615265 -0.015037 5 6 0 2.837484 0.601615 -0.015265 6 6 0 1.926261 -0.345810 -0.082795 7 1 0 0.450978 0.649613 1.108556 8 1 0 -0.464323 0.519303 -1.194585 9 1 0 -2.158916 -1.213571 0.699792 10 1 0 -3.781464 0.563303 0.467393 11 1 0 3.796327 0.500664 -0.487165 12 1 0 2.136300 -1.250498 -0.628219 13 1 0 2.663802 1.518260 0.518030 14 1 0 -2.634022 1.495166 -0.602128 15 1 0 0.423282 -1.097035 1.234932 16 1 0 -0.426012 -1.230318 -1.126317 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5767306 1.4159307 1.3736129 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2343514794 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.692582259 A.U. after 10 cycles Convg = 0.4029D-08 -V/T = 2.0018 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 -0.001311753 -0.000229622 -0.000104202 2 6 0.001326356 0.000190454 0.000069366 3 6 0.000032542 -0.000320708 -0.000190622 4 6 -0.000007934 0.000113945 -0.000155840 5 6 0.000113664 0.000026242 0.000087275 6 6 0.000070616 -0.000136558 0.000166089 7 1 0.000069115 0.000065681 -0.000026754 8 1 -0.000190947 -0.000072344 0.000123622 9 1 -0.000050165 -0.000012028 0.000036759 10 1 -0.000068099 0.000071776 -0.000011208 11 1 0.000070540 0.000075810 0.000013859 12 1 -0.000177228 0.000047634 -0.000013621 13 1 0.000062951 0.000052208 0.000051644 14 1 -0.000065726 0.000077965 -0.000024344 15 1 0.000214112 0.000077709 -0.000231100 16 1 -0.000088042 -0.000028165 0.000209078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326356 RMS 0.000293612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000885987 RMS 0.000153139 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= -1.15D-05 DEPred=-8.45D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 3.59D-02 DXNew= 2.4261D+00 1.0772D-01 Trust test= 1.36D+00 RLast= 3.59D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00425 0.02151 0.02154 0.02157 Eigenvalues --- 0.02166 0.02197 0.03527 0.04884 0.05483 Eigenvalues --- 0.05603 0.05820 0.06693 0.09770 0.09848 Eigenvalues --- 0.13052 0.13248 0.15833 0.15961 0.16000 Eigenvalues --- 0.16001 0.16078 0.16190 0.21323 0.22050 Eigenvalues --- 0.22160 0.23884 0.33313 0.33739 0.35075 Eigenvalues --- 0.37208 0.37230 0.37230 0.37231 0.37247 Eigenvalues --- 0.37261 0.37334 0.39563 0.46425 0.46510 Eigenvalues --- 0.56819 0.76881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.08337208D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02612 -0.96546 -0.27056 0.20991 Iteration 1 RMS(Cart)= 0.00982772 RMS(Int)= 0.00002864 Iteration 2 RMS(Cart)= 0.00005228 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92911 0.00089 0.00020 0.00075 0.00095 2.93006 R2 2.85264 -0.00033 0.00200 -0.00068 0.00132 2.85396 R3 2.04810 -0.00009 -0.00036 -0.00002 -0.00039 2.04772 R4 2.05467 -0.00015 -0.00055 0.00001 -0.00055 2.05412 R5 2.85278 -0.00038 0.00240 -0.00086 0.00154 2.85432 R6 2.04815 -0.00009 -0.00051 0.00011 -0.00040 2.04775 R7 2.05440 -0.00015 -0.00026 -0.00014 -0.00040 2.05400 R8 2.48746 -0.00035 -0.00046 0.00010 -0.00036 2.48710 R9 2.03516 0.00002 -0.00018 0.00020 0.00003 2.03519 R10 2.02848 -0.00003 0.00000 -0.00002 -0.00002 2.02845 R11 2.03089 -0.00007 -0.00021 0.00002 -0.00019 2.03070 R12 2.48734 -0.00030 -0.00046 0.00019 -0.00027 2.48707 R13 2.02850 -0.00003 -0.00002 -0.00002 -0.00004 2.02846 R14 2.03074 -0.00003 -0.00008 -0.00002 -0.00010 2.03063 R15 2.03535 0.00002 0.00001 -0.00004 -0.00003 2.03532 A1 1.94539 0.00008 -0.00052 -0.00042 -0.00094 1.94444 A2 1.90364 -0.00010 0.00035 -0.00044 -0.00010 1.90354 A3 1.89970 -0.00006 -0.00001 -0.00006 -0.00007 1.89963 A4 1.92446 0.00000 -0.00085 0.00048 -0.00037 1.92409 A5 1.91210 -0.00002 -0.00073 0.00025 -0.00048 1.91162 A6 1.87711 0.00011 0.00186 0.00021 0.00207 1.87918 A7 1.94399 0.00003 0.00045 -0.00057 -0.00012 1.94387 A8 1.90443 -0.00009 0.00005 -0.00039 -0.00034 1.90409 A9 1.89918 -0.00002 0.00039 -0.00018 0.00021 1.89939 A10 1.92493 -0.00001 -0.00151 0.00072 -0.00079 1.92414 A11 1.91274 -0.00002 -0.00097 0.00011 -0.00087 1.91187 A12 1.87716 0.00012 0.00166 0.00034 0.00200 1.87916 A13 2.17720 -0.00003 -0.00106 0.00022 -0.00085 2.17636 A14 2.01639 0.00002 -0.00003 0.00011 0.00007 2.01646 A15 2.08943 0.00001 0.00112 -0.00032 0.00079 2.09022 A16 2.12746 -0.00008 -0.00003 -0.00023 -0.00026 2.12720 A17 2.12620 -0.00004 -0.00041 0.00006 -0.00035 2.12584 A18 2.02952 0.00012 0.00044 0.00017 0.00061 2.03013 A19 2.12720 -0.00007 -0.00011 -0.00008 -0.00019 2.12702 A20 2.12651 -0.00006 -0.00040 -0.00007 -0.00046 2.12605 A21 2.02946 0.00012 0.00051 0.00015 0.00065 2.03012 A22 2.17871 -0.00016 -0.00110 -0.00016 -0.00126 2.17745 A23 2.01508 0.00016 0.00016 0.00040 0.00055 2.01563 A24 2.08929 0.00000 0.00094 -0.00024 0.00070 2.08999 D1 3.07595 0.00004 0.00533 0.00215 0.00748 3.08344 D2 -1.07801 -0.00001 0.00377 0.00242 0.00618 -1.07183 D3 0.96550 0.00007 0.00600 0.00250 0.00850 0.97400 D4 -1.07823 0.00003 0.00416 0.00218 0.00634 -1.07189 D5 1.05099 -0.00002 0.00260 0.00244 0.00504 1.05603 D6 3.09450 0.00005 0.00483 0.00253 0.00736 3.10186 D7 0.96506 0.00007 0.00658 0.00215 0.00873 0.97379 D8 3.09429 0.00001 0.00501 0.00242 0.00743 3.10171 D9 -1.14539 0.00009 0.00725 0.00250 0.00975 -1.13564 D10 2.05321 -0.00010 -0.01175 -0.00500 -0.01674 2.03646 D11 -1.07311 -0.00010 -0.01140 -0.00459 -0.01599 -1.08910 D12 -0.06371 -0.00003 -0.01126 -0.00448 -0.01574 -0.07945 D13 3.09315 -0.00003 -0.01091 -0.00407 -0.01499 3.07817 D14 -2.12635 -0.00014 -0.01258 -0.00518 -0.01776 -2.14411 D15 1.03051 -0.00015 -0.01224 -0.00477 -0.01700 1.01351 D16 1.99106 0.00002 0.00289 0.00697 0.00986 2.00091 D17 -1.13123 0.00001 0.00181 0.00701 0.00882 -1.12241 D18 -0.12625 0.00012 0.00355 0.00736 0.01091 -0.11535 D19 3.03464 0.00012 0.00247 0.00740 0.00987 3.04451 D20 -2.18963 -0.00001 0.00302 0.00645 0.00947 -2.18017 D21 0.97126 -0.00001 0.00194 0.00649 0.00843 0.97969 D22 -3.12545 0.00001 -0.00146 0.00004 -0.00142 -3.12687 D23 0.01962 -0.00001 -0.00156 0.00114 -0.00042 0.01920 D24 -0.00391 0.00002 -0.00035 0.00000 -0.00035 -0.00426 D25 3.14116 0.00000 -0.00045 0.00110 0.00065 -3.14138 D26 -3.13068 0.00002 0.00028 0.00075 0.00103 -3.12966 D27 -0.00497 0.00003 -0.00008 0.00033 0.00024 -0.00473 D28 0.01413 -0.00002 0.00113 -0.00073 0.00040 0.01454 D29 3.13985 -0.00001 0.00076 -0.00115 -0.00038 3.13947 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.031054 0.001800 NO RMS Displacement 0.009826 0.001200 NO Predicted change in Energy=-7.150084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306313 1.081964 -0.115814 2 6 0 1.849482 1.231938 -0.100025 3 6 0 2.383043 1.284865 1.312045 4 6 0 3.162670 0.372877 1.852993 5 6 0 -0.862115 0.110416 -2.108358 6 6 0 -0.235911 1.110307 -1.525084 7 1 0 0.036029 0.152503 0.371268 8 1 0 2.291904 0.401285 -0.637161 9 1 0 2.070330 2.134765 1.894931 10 1 0 3.505484 0.449452 2.867304 11 1 0 -1.219648 0.177471 -3.118256 12 1 0 -0.067915 2.025214 -2.067994 13 1 0 -1.045692 -0.817571 -1.598624 14 1 0 3.494414 -0.487790 1.301662 15 1 0 -0.131254 1.894689 0.458266 16 1 0 2.118554 2.144959 -0.624824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550520 0.000000 3 C 2.528390 1.510441 0.000000 4 C 3.540873 2.505340 1.316117 0.000000 5 C 2.505866 3.555836 4.858965 5.653325 0.000000 6 C 1.510249 2.528725 3.865060 4.848253 1.316101 7 H 1.083605 2.162385 2.770520 3.466981 2.637609 8 H 2.162799 1.083622 2.142060 2.638163 3.492401 9 H 2.874585 2.200845 1.076975 2.073455 5.359435 10 H 4.419701 3.487072 2.092037 1.073412 6.629335 11 H 3.487309 4.431837 5.816637 6.629948 1.073415 12 H 2.200176 2.859825 4.240280 5.342381 2.073363 13 H 2.763127 3.850755 4.964721 5.571457 1.074565 14 H 3.825880 2.761882 2.092261 1.074600 5.564660 15 H 1.086994 2.162000 2.724429 3.887301 3.210195 16 H 2.161774 1.086932 2.135691 3.220253 3.901875 6 7 8 9 10 6 C 0.000000 7 H 2.141842 0.000000 8 H 2.771456 2.483505 0.000000 9 H 4.250266 3.223243 3.076611 0.000000 10 H 5.807567 4.284332 3.708958 2.417738 0.000000 11 H 2.091918 3.708655 4.305453 6.307693 7.630713 12 H 1.077047 3.076987 3.202058 4.504316 6.293598 13 H 2.092335 2.447781 3.680974 5.534510 6.501005 14 H 4.945678 3.638137 2.448574 3.042659 1.824768 15 H 2.135389 1.752360 3.049904 2.639813 4.595437 16 H 2.724790 3.049425 1.752314 2.520236 4.122290 11 12 13 14 15 11 H 0.000000 12 H 2.417373 0.000000 13 H 1.824733 3.042660 0.000000 14 H 6.496201 5.509987 5.397497 0.000000 15 H 4.113995 2.530423 3.524677 4.419615 0.000000 16 H 4.607799 2.622542 4.442671 3.540580 2.509453 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 0.556208 -0.287712 0.541140 2 6 0 -0.560545 -0.322493 -0.533924 3 6 0 -1.932324 -0.346240 0.097813 4 6 0 -2.822728 0.617139 -0.008234 5 6 0 2.830591 0.609209 -0.008476 6 6 0 1.928304 -0.345673 -0.087227 7 1 0 0.451772 0.615331 1.130892 8 1 0 -0.459393 0.542838 -1.178290 9 1 0 -2.158788 -1.221453 0.683125 10 1 0 -3.781146 0.558621 0.471582 11 1 0 3.789525 0.523371 -0.483132 12 1 0 2.145371 -1.241395 -0.644536 13 1 0 2.648488 1.517065 0.536798 14 1 0 -2.631407 1.504266 -0.583706 15 1 0 0.426570 -1.135083 1.209504 16 1 0 -0.428032 -1.208946 -1.148791 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4958687 1.4182528 1.3749533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2374679166 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.692593197 A.U. after 10 cycles Convg = 0.4747D-08 -V/T = 2.0018 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 -0.000999928 -0.000066685 -0.000780926 2 6 0.001087282 0.000216079 0.000824748 3 6 -0.000260388 -0.000201252 -0.000748273 4 6 0.000112182 0.000128015 0.000012158 5 6 0.000079641 0.000016039 -0.000063643 6 6 0.000241157 -0.000065027 0.000649938 7 1 0.000010508 0.000025925 0.000081973 8 1 -0.000097126 -0.000040718 -0.000035980 9 1 -0.000016407 -0.000034059 0.000042384 10 1 -0.000053772 0.000000162 0.000003886 11 1 0.000042992 0.000011600 0.000002130 12 1 -0.000140293 0.000009645 -0.000012578 13 1 -0.000021764 0.000013581 0.000026926 14 1 -0.000043728 -0.000012015 0.000011952 15 1 0.000115170 0.000028170 0.000002695 16 1 -0.000055527 -0.000029459 -0.000017389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087282 RMS 0.000315762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000730509 RMS 0.000149746 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= -1.09D-05 DEPred=-7.15D-06 R= 1.53D+00 SS= 1.41D+00 RLast= 5.20D-02 DXNew= 2.4261D+00 1.5600D-01 Trust test= 1.53D+00 RLast= 5.20D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00271 0.02150 0.02155 0.02157 Eigenvalues --- 0.02201 0.02217 0.03558 0.04916 0.05373 Eigenvalues --- 0.05570 0.05853 0.06696 0.09735 0.09880 Eigenvalues --- 0.13047 0.13234 0.15877 0.15982 0.16000 Eigenvalues --- 0.16003 0.16063 0.16107 0.21526 0.22041 Eigenvalues --- 0.22373 0.24132 0.32623 0.33744 0.34521 Eigenvalues --- 0.37203 0.37230 0.37230 0.37231 0.37247 Eigenvalues --- 0.37258 0.37308 0.39567 0.46441 0.46511 Eigenvalues --- 0.61865 0.75804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.35289860D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79075 -1.04797 0.17438 0.09946 -0.01662 Iteration 1 RMS(Cart)= 0.00838976 RMS(Int)= 0.00002291 Iteration 2 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93006 0.00067 0.00139 0.00013 0.00152 2.93157 R2 2.85396 -0.00064 0.00025 -0.00074 -0.00049 2.85347 R3 2.04772 0.00001 -0.00026 0.00011 -0.00014 2.04757 R4 2.05412 -0.00002 -0.00037 0.00005 -0.00031 2.05381 R5 2.85432 -0.00073 0.00032 -0.00081 -0.00049 2.85383 R6 2.04775 0.00001 -0.00023 0.00005 -0.00018 2.04757 R7 2.05400 -0.00003 -0.00034 0.00014 -0.00021 2.05380 R8 2.48710 -0.00006 -0.00023 0.00009 -0.00015 2.48696 R9 2.03519 0.00000 0.00006 -0.00005 0.00001 2.03520 R10 2.02845 -0.00001 -0.00003 0.00001 -0.00002 2.02843 R11 2.03070 -0.00001 -0.00013 0.00004 -0.00009 2.03062 R12 2.48707 -0.00006 -0.00014 -0.00003 -0.00017 2.48690 R13 2.02846 -0.00002 -0.00004 0.00000 -0.00004 2.02842 R14 2.03063 0.00000 -0.00007 0.00005 -0.00002 2.03061 R15 2.03532 -0.00001 -0.00002 -0.00001 -0.00003 2.03530 A1 1.94444 0.00006 -0.00056 0.00018 -0.00039 1.94406 A2 1.90354 -0.00007 -0.00044 0.00003 -0.00041 1.90313 A3 1.89963 -0.00007 -0.00024 -0.00034 -0.00058 1.89905 A4 1.92409 0.00002 0.00000 0.00020 0.00020 1.92429 A5 1.91162 0.00003 -0.00008 0.00043 0.00035 1.91197 A6 1.87918 0.00001 0.00139 -0.00053 0.00086 1.88004 A7 1.94387 -0.00001 -0.00036 0.00045 0.00009 1.94397 A8 1.90409 -0.00007 -0.00055 -0.00029 -0.00084 1.90325 A9 1.89939 -0.00004 -0.00004 -0.00028 -0.00032 1.89907 A10 1.92414 0.00004 -0.00022 0.00026 0.00004 1.92418 A11 1.91187 0.00006 -0.00026 0.00043 0.00017 1.91204 A12 1.87916 0.00002 0.00148 -0.00061 0.00088 1.88004 A13 2.17636 0.00014 -0.00039 0.00057 0.00017 2.17653 A14 2.01646 -0.00003 0.00010 -0.00006 0.00004 2.01651 A15 2.09022 -0.00011 0.00030 -0.00051 -0.00021 2.09001 A16 2.12720 -0.00003 -0.00027 0.00004 -0.00023 2.12697 A17 2.12584 0.00001 -0.00023 0.00015 -0.00008 2.12576 A18 2.03013 0.00002 0.00049 -0.00017 0.00032 2.03045 A19 2.12702 -0.00002 -0.00020 0.00006 -0.00014 2.12688 A20 2.12605 -0.00001 -0.00032 0.00009 -0.00023 2.12582 A21 2.03012 0.00003 0.00052 -0.00016 0.00036 2.03048 A22 2.17745 0.00003 -0.00078 0.00027 -0.00050 2.17695 A23 2.01563 0.00006 0.00055 0.00005 0.00059 2.01622 A24 2.08999 -0.00009 0.00023 -0.00033 -0.00010 2.08989 D1 3.08344 0.00003 0.00424 0.00203 0.00627 3.08970 D2 -1.07183 0.00003 0.00336 0.00245 0.00581 -1.06602 D3 0.97400 -0.00001 0.00481 0.00140 0.00621 0.98021 D4 -1.07189 0.00005 0.00357 0.00242 0.00599 -1.06590 D5 1.05603 0.00005 0.00269 0.00284 0.00554 1.06156 D6 3.10186 0.00002 0.00414 0.00179 0.00593 3.10779 D7 0.97379 -0.00001 0.00486 0.00161 0.00646 0.98025 D8 3.10171 0.00000 0.00398 0.00203 0.00601 3.10772 D9 -1.13564 -0.00004 0.00543 0.00098 0.00640 -1.12924 D10 2.03646 -0.00006 -0.00985 -0.00645 -0.01629 2.02017 D11 -1.08910 -0.00006 -0.00952 -0.00595 -0.01547 -1.10458 D12 -0.07945 -0.00003 -0.00891 -0.00674 -0.01565 -0.09511 D13 3.07817 -0.00003 -0.00858 -0.00625 -0.01483 3.06333 D14 -2.14411 -0.00008 -0.01056 -0.00647 -0.01703 -2.16115 D15 1.01351 -0.00008 -0.01024 -0.00598 -0.01622 0.99729 D16 2.00091 0.00000 0.00474 0.00034 0.00508 2.00600 D17 -1.12241 0.00001 0.00429 0.00038 0.00466 -1.11775 D18 -0.11535 0.00007 0.00582 0.00023 0.00606 -0.10929 D19 3.04451 0.00007 0.00537 0.00027 0.00563 3.05015 D20 -2.18017 -0.00002 0.00429 0.00056 0.00485 -2.17531 D21 0.97969 -0.00001 0.00384 0.00059 0.00443 0.98412 D22 -3.12687 0.00004 -0.00059 0.00076 0.00017 -3.12670 D23 0.01920 -0.00004 0.00005 -0.00289 -0.00284 0.01636 D24 -0.00426 0.00004 -0.00011 0.00073 0.00061 -0.00365 D25 -3.14138 -0.00004 0.00052 -0.00292 -0.00240 3.13941 D26 -3.12966 0.00003 0.00058 0.00023 0.00081 -3.12885 D27 -0.00473 0.00003 0.00025 -0.00028 -0.00004 -0.00476 D28 0.01454 0.00003 -0.00030 0.00370 0.00339 0.01793 D29 3.13947 0.00003 -0.00064 0.00319 0.00255 -3.14117 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.029597 0.001800 NO RMS Displacement 0.008388 0.001200 NO Predicted change in Energy=-3.820823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302980 1.089538 -0.114602 2 6 0 1.847610 1.232721 -0.099815 3 6 0 2.382462 1.282180 1.311614 4 6 0 3.162866 0.369223 1.849610 5 6 0 -0.853747 0.106115 -2.107343 6 6 0 -0.238683 1.112682 -1.523904 7 1 0 0.029050 0.163818 0.377372 8 1 0 2.285099 0.400027 -0.637641 9 1 0 2.070412 2.130682 1.896899 10 1 0 3.506314 0.443596 2.863857 11 1 0 -1.210923 0.169154 -3.117604 12 1 0 -0.079791 2.029022 -2.067111 13 1 0 -1.030030 -0.822628 -1.596438 14 1 0 3.492281 -0.491232 1.296644 15 1 0 -0.130206 1.907556 0.454952 16 1 0 2.119991 2.144891 -0.624161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551322 0.000000 3 C 2.528922 1.510180 0.000000 4 C 3.543435 2.505152 1.316040 0.000000 5 C 2.505225 3.549189 4.852365 5.644456 0.000000 6 C 1.509989 2.528845 3.865138 4.848079 1.316010 7 H 1.083528 2.162735 2.768048 3.468499 2.637512 8 H 2.162820 1.083529 2.141791 2.637772 3.478328 9 H 2.872966 2.200645 1.076981 2.073266 5.355701 10 H 4.421517 3.486742 2.091823 1.073399 6.620941 11 H 3.486693 4.426382 5.811129 6.621426 1.073395 12 H 2.200326 2.866919 4.246910 5.348875 2.073210 13 H 2.762089 3.839942 4.952988 5.556630 1.074552 14 H 3.829110 2.761712 2.092107 1.074555 5.552649 15 H 1.086828 2.162157 2.727355 3.893054 3.214663 16 H 2.162163 1.086823 2.135506 3.218716 3.898661 6 7 8 9 10 6 C 0.000000 7 H 2.141699 0.000000 8 H 2.768179 2.485116 0.000000 9 H 4.250898 3.216314 3.076548 0.000000 10 H 5.807334 4.283953 3.708605 2.417247 0.000000 11 H 2.091740 3.708425 4.292516 6.305553 7.622698 12 H 1.077032 3.076740 3.207759 4.510774 6.299855 13 H 2.092109 2.447581 3.661183 5.526137 6.486600 14 H 4.944505 3.642543 2.448078 3.042442 1.824900 15 H 2.135290 1.752713 3.049607 2.640401 4.601118 16 H 2.727331 3.049550 1.752711 2.521587 4.120991 11 12 13 14 15 11 H 0.000000 12 H 2.417045 0.000000 13 H 1.824911 3.042432 0.000000 14 H 6.483967 5.515997 5.378758 0.000000 15 H 4.117420 2.525489 3.531542 4.425499 0.000000 16 H 4.606060 2.633358 4.435553 3.538618 2.506831 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 0.557435 -0.302444 0.540007 2 6 0 -0.559096 -0.316572 -0.536915 3 6 0 -1.931293 -0.346115 0.093044 4 6 0 -2.820733 0.619116 -0.002804 5 6 0 2.823722 0.616052 -0.004475 6 6 0 1.929564 -0.345845 -0.088838 7 1 0 0.451289 0.588401 1.147594 8 1 0 -0.454277 0.559046 -1.166470 9 1 0 -2.159401 -1.227860 0.667832 10 1 0 -3.779512 0.555785 0.475647 11 1 0 3.782997 0.541256 -0.480261 12 1 0 2.153938 -1.236034 -0.652059 13 1 0 2.634950 1.517718 0.548723 14 1 0 -2.627069 1.513649 -0.565809 15 1 0 0.428009 -1.163639 1.190228 16 1 0 -0.428521 -1.193475 -1.165544 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4184210 1.4211028 1.3766852 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2652096358 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= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687320. SCF Done: E(RHF) = -231.692598991 A.U. after 10 cycles Convg = 0.4354D-08 -V/T = 2.0018 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 -0.000588810 0.000027088 -0.000706128 2 6 0.000636781 0.000099607 0.000783872 3 6 -0.000271396 -0.000031239 -0.000690512 4 6 -0.000070694 -0.000040818 0.000128421 5 6 -0.000181758 0.000042162 -0.000042289 6 6 0.000285729 0.000034214 0.000595084 7 1 -0.000006312 -0.000005472 0.000095289 8 1 -0.000015911 -0.000023880 -0.000088146 9 1 0.000028226 0.000007245 0.000022179 10 1 0.000007367 -0.000004794 -0.000008305 11 1 0.000058000 -0.000038269 -0.000019896 12 1 -0.000030369 -0.000018078 -0.000020792 13 1 0.000052673 -0.000049574 -0.000034125 14 1 0.000084790 0.000019586 -0.000020286 15 1 0.000021733 0.000004644 0.000105971 16 1 -0.000010049 -0.000022424 -0.000100338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783872 RMS 0.000249456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000611487 RMS 0.000116360 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= -5.79D-06 DEPred=-3.82D-06 R= 1.52D+00 SS= 1.41D+00 RLast= 4.53D-02 DXNew= 2.4261D+00 1.3599D-01 Trust test= 1.52D+00 RLast= 4.53D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00208 0.02145 0.02156 0.02159 Eigenvalues --- 0.02203 0.02765 0.03579 0.04925 0.05474 Eigenvalues --- 0.05583 0.05999 0.06688 0.09350 0.09850 Eigenvalues --- 0.13046 0.13241 0.15699 0.15993 0.16000 Eigenvalues --- 0.16002 0.16045 0.16166 0.21654 0.22003 Eigenvalues --- 0.22257 0.24509 0.30968 0.33745 0.34208 Eigenvalues --- 0.37187 0.37230 0.37230 0.37231 0.37242 Eigenvalues --- 0.37248 0.37281 0.39539 0.45823 0.46469 Eigenvalues --- 0.46540 0.78182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.61939530D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11038 0.53162 -1.30054 0.59777 0.06078 Iteration 1 RMS(Cart)= 0.00462589 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93157 0.00039 0.00192 -0.00033 0.00160 2.93317 R2 2.85347 -0.00051 -0.00085 -0.00052 -0.00137 2.85210 R3 2.04757 0.00005 -0.00014 0.00018 0.00004 2.04761 R4 2.05381 0.00005 -0.00022 0.00018 -0.00004 2.05377 R5 2.85383 -0.00061 -0.00096 -0.00063 -0.00159 2.85224 R6 2.04757 0.00006 -0.00008 0.00011 0.00003 2.04760 R7 2.05380 0.00003 -0.00030 0.00027 -0.00003 2.05377 R8 2.48696 0.00007 -0.00017 0.00015 -0.00001 2.48694 R9 2.03520 0.00001 0.00012 -0.00007 0.00005 2.03525 R10 2.02843 -0.00001 -0.00004 0.00002 -0.00003 2.02840 R11 2.03062 0.00002 -0.00007 0.00006 -0.00001 2.03061 R12 2.48690 0.00011 -0.00010 0.00016 0.00006 2.48696 R13 2.02842 0.00000 -0.00005 0.00002 -0.00003 2.02839 R14 2.03061 0.00002 -0.00005 0.00007 0.00002 2.03063 R15 2.03530 -0.00001 0.00001 -0.00001 0.00000 2.03529 A1 1.94406 -0.00002 -0.00011 -0.00002 -0.00013 1.94393 A2 1.90313 -0.00003 -0.00082 0.00025 -0.00056 1.90257 A3 1.89905 -0.00002 -0.00043 -0.00014 -0.00056 1.89849 A4 1.92429 0.00005 0.00038 0.00018 0.00056 1.92485 A5 1.91197 0.00005 0.00020 0.00049 0.00070 1.91266 A6 1.88004 -0.00003 0.00079 -0.00080 -0.00001 1.88003 A7 1.94397 -0.00007 -0.00048 0.00040 -0.00009 1.94388 A8 1.90325 -0.00001 -0.00080 0.00009 -0.00071 1.90253 A9 1.89907 -0.00002 -0.00031 -0.00014 -0.00045 1.89862 A10 1.92418 0.00006 0.00036 0.00018 0.00054 1.92473 A11 1.91204 0.00007 0.00024 0.00038 0.00062 1.91266 A12 1.88004 -0.00004 0.00104 -0.00097 0.00007 1.88011 A13 2.17653 0.00012 0.00009 0.00049 0.00058 2.17711 A14 2.01651 -0.00003 0.00011 -0.00013 -0.00002 2.01648 A15 2.09001 -0.00009 -0.00020 -0.00035 -0.00055 2.08946 A16 2.12697 0.00000 -0.00030 0.00014 -0.00017 2.12681 A17 2.12576 0.00002 -0.00010 0.00017 0.00007 2.12583 A18 2.03045 -0.00002 0.00040 -0.00031 0.00009 2.03054 A19 2.12688 0.00000 -0.00022 0.00015 -0.00007 2.12681 A20 2.12582 0.00002 -0.00020 0.00019 -0.00001 2.12581 A21 2.03048 -0.00002 0.00042 -0.00033 0.00009 2.03057 A22 2.17695 0.00009 -0.00034 0.00043 0.00009 2.17703 A23 2.01622 -0.00001 0.00058 -0.00020 0.00038 2.01661 A24 2.08989 -0.00008 -0.00024 -0.00025 -0.00048 2.08941 D1 3.08970 0.00000 0.00166 0.00108 0.00274 3.09244 D2 -1.06602 0.00003 0.00125 0.00163 0.00288 -1.06314 D3 0.98021 -0.00003 0.00187 0.00044 0.00231 0.98252 D4 -1.06590 0.00003 0.00151 0.00146 0.00297 -1.06293 D5 1.06156 0.00006 0.00110 0.00201 0.00311 1.06467 D6 3.10779 0.00000 0.00172 0.00082 0.00254 3.11034 D7 0.98025 -0.00004 0.00176 0.00056 0.00232 0.98258 D8 3.10772 -0.00001 0.00135 0.00112 0.00247 3.11018 D9 -1.12924 -0.00007 0.00197 -0.00007 0.00190 -1.12734 D10 2.02017 -0.00003 -0.00449 -0.00444 -0.00893 2.01124 D11 -1.10458 -0.00002 -0.00436 -0.00370 -0.00806 -1.11263 D12 -0.09511 -0.00002 -0.00364 -0.00487 -0.00851 -0.10361 D13 3.06333 0.00000 -0.00351 -0.00413 -0.00763 3.05570 D14 -2.16115 -0.00004 -0.00496 -0.00429 -0.00926 -2.17040 D15 0.99729 -0.00002 -0.00483 -0.00355 -0.00838 0.98891 D16 2.00600 0.00001 0.00180 0.00166 0.00346 2.00946 D17 -1.11775 0.00001 0.00201 0.00109 0.00310 -1.11465 D18 -0.10929 0.00003 0.00290 0.00115 0.00405 -0.10524 D19 3.05015 0.00003 0.00311 0.00058 0.00369 3.05384 D20 -2.17531 -0.00001 0.00126 0.00200 0.00326 -2.17205 D21 0.98412 -0.00001 0.00147 0.00143 0.00290 0.98702 D22 -3.12670 -0.00001 0.00085 -0.00187 -0.00102 -3.12771 D23 0.01636 0.00007 0.00120 0.00057 0.00177 0.01813 D24 -0.00365 -0.00001 0.00064 -0.00127 -0.00064 -0.00428 D25 3.13941 0.00007 0.00099 0.00116 0.00215 3.14156 D26 -3.12885 0.00007 0.00130 0.00133 0.00263 -3.12622 D27 -0.00476 0.00005 0.00117 0.00056 0.00173 -0.00303 D28 0.01793 -0.00006 0.00050 -0.00161 -0.00111 0.01682 D29 -3.14117 -0.00007 0.00037 -0.00238 -0.00201 3.14001 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.017391 0.001800 NO RMS Displacement 0.004625 0.001200 NO Predicted change in Energy=-2.229925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300706 1.093550 -0.113858 2 6 0 1.846603 1.232196 -0.099637 3 6 0 2.381687 1.280195 1.310854 4 6 0 3.162537 0.367237 1.848187 5 6 0 -0.850257 0.104752 -2.106563 6 6 0 -0.240607 1.114321 -1.522558 7 1 0 0.024616 0.170040 0.381101 8 1 0 2.280703 0.397918 -0.637786 9 1 0 2.069909 2.128181 1.897083 10 1 0 3.506700 0.441730 2.862167 11 1 0 -1.205445 0.165606 -3.117642 12 1 0 -0.085958 2.031231 -2.066023 13 1 0 -1.020827 -0.825488 -1.596416 14 1 0 3.493609 -0.491918 1.294200 15 1 0 -0.129359 1.914454 0.453864 16 1 0 2.121068 2.143338 -0.624647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552166 0.000000 3 C 2.528858 1.509339 0.000000 4 C 3.545028 2.504766 1.316034 0.000000 5 C 2.504657 3.545692 4.848285 5.640165 0.000000 6 C 1.509266 2.528842 3.864215 4.847828 1.316041 7 H 1.083550 2.163081 2.766346 3.469550 2.637828 8 H 2.163051 1.083544 2.141450 2.637922 3.470758 9 H 2.871310 2.199897 1.077010 2.072957 5.352645 10 H 4.422668 3.486122 2.091710 1.073384 6.617016 11 H 3.486014 4.422778 5.807013 6.616599 1.073379 12 H 2.199932 2.870526 4.249309 5.351881 2.072948 13 H 2.761727 3.833610 4.946031 5.548731 1.074565 14 H 3.832880 2.761880 2.092136 1.074550 5.548907 15 H 1.086806 2.162467 2.728015 3.895458 3.217219 16 H 2.162563 1.086806 2.135206 3.217779 3.896239 6 7 8 9 10 6 C 0.000000 7 H 2.141477 0.000000 8 H 2.766416 2.485958 0.000000 9 H 4.249745 3.211812 3.076329 0.000000 10 H 5.806935 4.284205 3.708727 2.416583 0.000000 11 H 2.091714 3.708675 4.284493 6.302945 7.618312 12 H 1.077030 3.076471 3.210710 4.512579 6.302441 13 H 2.092142 2.448387 3.649081 5.520991 6.479453 14 H 4.945553 3.647719 2.448575 3.042254 1.824936 15 H 2.135142 1.752707 3.049587 2.639193 4.603234 16 H 2.728118 3.049680 1.752754 2.522295 4.119869 11 12 13 14 15 11 H 0.000000 12 H 2.416549 0.000000 13 H 1.824960 3.042261 0.000000 14 H 6.479028 5.520025 5.370946 0.000000 15 H 4.119719 2.522965 3.536332 4.429750 0.000000 16 H 4.603492 2.638389 4.430549 3.537007 2.505993 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 0.558331 -0.310611 0.539142 2 6 0 -0.558450 -0.312182 -0.538828 3 6 0 -1.930092 -0.345909 0.090112 4 6 0 -2.819883 0.619641 0.001063 5 6 0 2.820281 0.619190 -0.001562 6 6 0 1.929942 -0.345958 -0.089602 7 1 0 0.451044 0.572898 1.157190 8 1 0 -0.451353 0.569712 -1.159198 9 1 0 -2.158592 -1.231762 0.658446 10 1 0 -3.778973 0.551992 0.478267 11 1 0 3.778871 0.551018 -0.479685 12 1 0 2.157973 -1.232498 -0.657090 13 1 0 2.627556 1.518381 0.554318 14 1 0 -2.627192 1.517563 -0.556848 15 1 0 0.428259 -1.179527 1.178839 16 1 0 -0.428368 -1.182809 -1.176193 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3845145 1.4226414 1.3777374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2914575094 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=4687320. SCF Done: E(RHF) = -231.692601518 A.U. after 9 cycles Convg = 0.6415D-08 -V/T = 2.0018 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 -0.000145194 0.000041165 -0.000295162 2 6 0.000150066 -0.000007899 0.000343424 3 6 -0.000160722 0.000067179 -0.000284199 4 6 0.000113825 0.000040692 0.000032324 5 6 0.000084586 -0.000059100 -0.000102287 6 6 0.000113332 0.000058937 0.000250381 7 1 -0.000013344 -0.000011981 0.000049826 8 1 0.000017904 -0.000007591 -0.000065173 9 1 -0.000005313 -0.000003208 0.000021141 10 1 -0.000028981 -0.000044689 0.000014603 11 1 -0.000043548 -0.000009784 0.000009872 12 1 -0.000013717 0.000000313 0.000004956 13 1 -0.000058731 -0.000003861 0.000001724 14 1 -0.000005554 -0.000044008 0.000014625 15 1 -0.000016702 -0.000008398 0.000095050 16 1 0.000012092 -0.000007768 -0.000091106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343424 RMS 0.000103493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000218553 RMS 0.000049423 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= -2.53D-06 DEPred=-2.23D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 2.45D-02 DXNew= 2.4261D+00 7.3373D-02 Trust test= 1.13D+00 RLast= 2.45D-02 DXMaxT set to 1.44D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00209 0.02108 0.02157 0.02173 Eigenvalues --- 0.02208 0.03548 0.03761 0.04906 0.05530 Eigenvalues --- 0.05672 0.06040 0.06669 0.08401 0.09838 Eigenvalues --- 0.13044 0.13241 0.15555 0.15975 0.16000 Eigenvalues --- 0.16002 0.16062 0.16262 0.21448 0.21758 Eigenvalues --- 0.22092 0.23559 0.28826 0.33733 0.33833 Eigenvalues --- 0.36296 0.37214 0.37230 0.37231 0.37232 Eigenvalues --- 0.37248 0.37264 0.37633 0.39961 0.46464 Eigenvalues --- 0.46514 0.78137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.74408772D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95316 0.37134 -0.52846 0.01380 0.19016 Iteration 1 RMS(Cart)= 0.00114185 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93317 0.00009 0.00046 0.00017 0.00063 2.93380 R2 2.85210 -0.00018 -0.00078 -0.00003 -0.00081 2.85129 R3 2.04761 0.00004 0.00007 0.00004 0.00011 2.04772 R4 2.05377 0.00005 0.00007 0.00006 0.00013 2.05390 R5 2.85224 -0.00022 -0.00089 -0.00008 -0.00097 2.85127 R6 2.04760 0.00005 0.00008 0.00004 0.00012 2.04772 R7 2.05377 0.00004 0.00002 0.00008 0.00010 2.05387 R8 2.48694 0.00011 0.00005 0.00006 0.00011 2.48705 R9 2.03525 0.00001 0.00003 0.00003 0.00005 2.03531 R10 2.02840 0.00000 -0.00001 0.00000 -0.00001 2.02840 R11 2.03061 0.00003 0.00003 0.00002 0.00006 2.03066 R12 2.48696 0.00010 0.00002 0.00011 0.00013 2.48709 R13 2.02839 0.00000 -0.00001 0.00001 0.00000 2.02840 R14 2.03063 0.00001 0.00002 0.00001 0.00004 2.03067 R15 2.03529 0.00000 0.00000 0.00001 0.00001 2.03531 A1 1.94393 -0.00005 0.00023 -0.00031 -0.00008 1.94385 A2 1.90257 0.00001 -0.00025 0.00001 -0.00024 1.90233 A3 1.89849 0.00001 -0.00021 0.00005 -0.00016 1.89833 A4 1.92485 0.00004 0.00027 0.00019 0.00045 1.92530 A5 1.91266 0.00004 0.00028 0.00017 0.00045 1.91311 A6 1.88003 -0.00004 -0.00035 -0.00010 -0.00045 1.87958 A7 1.94388 -0.00005 -0.00003 -0.00014 -0.00017 1.94370 A8 1.90253 0.00001 -0.00027 0.00013 -0.00015 1.90239 A9 1.89862 0.00000 -0.00023 -0.00002 -0.00025 1.89837 A10 1.92473 0.00005 0.00038 0.00017 0.00056 1.92528 A11 1.91266 0.00004 0.00039 0.00003 0.00042 1.91308 A12 1.88011 -0.00004 -0.00026 -0.00017 -0.00043 1.87968 A13 2.17711 0.00004 0.00037 -0.00007 0.00030 2.17741 A14 2.01648 0.00000 0.00001 0.00000 0.00001 2.01649 A15 2.08946 -0.00003 -0.00039 0.00007 -0.00031 2.08915 A16 2.12681 0.00001 -0.00004 0.00007 0.00003 2.12684 A17 2.12583 0.00002 0.00009 0.00002 0.00010 2.12593 A18 2.03054 -0.00003 -0.00005 -0.00008 -0.00013 2.03041 A19 2.12681 0.00002 -0.00002 0.00006 0.00004 2.12685 A20 2.12581 0.00002 0.00006 0.00006 0.00012 2.12592 A21 2.03057 -0.00003 -0.00005 -0.00012 -0.00016 2.03041 A22 2.17703 0.00006 0.00024 0.00009 0.00034 2.17737 A23 2.01661 -0.00003 0.00008 -0.00012 -0.00004 2.01657 A24 2.08941 -0.00003 -0.00033 0.00003 -0.00030 2.08911 D1 3.09244 -0.00002 -0.00066 -0.00051 -0.00118 3.09126 D2 -1.06314 0.00001 -0.00039 -0.00030 -0.00069 -1.06383 D3 0.98252 -0.00003 -0.00098 -0.00045 -0.00143 0.98110 D4 -1.06293 0.00000 -0.00035 -0.00047 -0.00082 -1.06375 D5 1.06467 0.00003 -0.00007 -0.00026 -0.00034 1.06434 D6 3.11034 -0.00002 -0.00066 -0.00041 -0.00107 3.10926 D7 0.98258 -0.00004 -0.00102 -0.00056 -0.00158 0.98100 D8 3.11018 -0.00001 -0.00074 -0.00035 -0.00110 3.10909 D9 -1.12734 -0.00005 -0.00133 -0.00050 -0.00183 -1.12917 D10 2.01124 0.00000 0.00079 -0.00025 0.00054 2.01178 D11 -1.11263 -0.00001 0.00076 -0.00031 0.00045 -1.11218 D12 -0.10361 0.00000 0.00076 -0.00018 0.00058 -0.10303 D13 3.05570 0.00000 0.00074 -0.00024 0.00050 3.05620 D14 -2.17040 0.00000 0.00086 -0.00027 0.00058 -2.16982 D15 0.98891 0.00000 0.00083 -0.00033 0.00050 0.98941 D16 2.00946 0.00000 -0.00158 0.00168 0.00010 2.00956 D17 -1.11465 0.00001 -0.00123 0.00185 0.00062 -1.11403 D18 -0.10524 -0.00001 -0.00147 0.00150 0.00002 -0.10521 D19 3.05384 0.00001 -0.00112 0.00167 0.00055 3.05438 D20 -2.17205 -0.00001 -0.00162 0.00158 -0.00004 -2.17209 D21 0.98702 0.00000 -0.00127 0.00175 0.00048 0.98750 D22 -3.12771 0.00005 0.00091 0.00080 0.00170 -3.12601 D23 0.01813 -0.00002 -0.00034 0.00036 0.00002 0.01815 D24 -0.00428 0.00004 0.00055 0.00062 0.00117 -0.00312 D25 3.14156 -0.00003 -0.00070 0.00018 -0.00052 3.14104 D26 -3.12622 -0.00003 0.00019 -0.00119 -0.00100 -3.12722 D27 -0.00303 -0.00003 0.00021 -0.00113 -0.00091 -0.00395 D28 0.01682 0.00004 0.00118 -0.00041 0.00076 0.01759 D29 3.14001 0.00005 0.00120 -0.00035 0.00085 3.14086 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003131 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-5.516525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300901 1.092673 -0.113892 2 6 0 1.847107 1.231612 -0.099828 3 6 0 2.381832 1.280466 1.310222 4 6 0 3.162897 0.368155 1.848480 5 6 0 -0.850488 0.105264 -2.106905 6 6 0 -0.240372 1.114202 -1.522136 7 1 0 0.025269 0.168894 0.380942 8 1 0 2.281177 0.397253 -0.638005 9 1 0 2.069357 2.128436 1.896156 10 1 0 3.505531 0.442722 2.862969 11 1 0 -1.206442 0.167263 -3.117647 12 1 0 -0.085519 2.031336 -2.065179 13 1 0 -1.022159 -0.825085 -1.597289 14 1 0 3.494501 -0.491353 1.295301 15 1 0 -0.129069 1.913043 0.454806 16 1 0 2.121164 2.142462 -0.625667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552499 0.000000 3 C 2.528565 1.508827 0.000000 4 C 3.544976 2.504549 1.316092 0.000000 5 C 2.504551 3.545988 4.848273 5.641050 0.000000 6 C 1.508838 2.528698 3.863399 4.847668 1.316112 7 H 1.083606 2.163239 2.766323 3.469594 2.638254 8 H 2.163283 1.083607 2.141444 2.638349 3.471347 9 H 2.870633 2.199464 1.077038 2.072847 5.351936 10 H 4.421967 3.485812 2.091779 1.073381 6.617283 11 H 3.485830 4.423147 5.806975 6.617696 1.073381 12 H 2.199530 2.870054 4.247936 5.351179 2.072841 13 H 2.762020 3.834720 4.947133 5.550841 1.074584 14 H 3.833281 2.762046 2.092271 1.074579 5.550666 15 H 1.086875 2.162692 2.726997 3.894361 3.217277 16 H 2.162712 1.086859 2.135099 3.217884 3.895504 6 7 8 9 10 6 C 0.000000 7 H 2.141467 0.000000 8 H 2.766570 2.485864 0.000000 9 H 4.248322 3.211538 3.076334 0.000000 10 H 5.806189 4.283417 3.709168 2.416393 0.000000 11 H 2.091803 3.709076 4.285441 6.302006 7.618815 12 H 1.077038 3.076439 3.210655 4.510554 6.301269 13 H 2.092289 2.449183 3.650529 5.521315 6.480834 14 H 4.946214 3.647951 2.449377 3.042261 1.824883 15 H 2.135143 1.752521 3.049776 2.637606 4.601241 16 H 2.727238 3.049755 1.752572 2.522394 4.120215 11 12 13 14 15 11 H 0.000000 12 H 2.416387 0.000000 13 H 1.824884 3.042262 0.000000 14 H 6.481262 5.520266 5.373888 0.000000 15 H 4.119575 2.523136 3.536389 4.429200 0.000000 16 H 4.602645 2.637043 4.430673 3.537393 2.506711 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 0.558326 -0.309461 0.539318 2 6 0 -0.558639 -0.311809 -0.538939 3 6 0 -1.929723 -0.345988 0.089964 4 6 0 -2.820293 0.618921 0.000901 5 6 0 2.820756 0.618498 -0.002048 6 6 0 1.929517 -0.345991 -0.089246 7 1 0 0.450900 0.574700 1.156506 8 1 0 -0.451480 0.569820 -1.159786 9 1 0 -2.157541 -1.231557 0.659067 10 1 0 -3.778632 0.551367 0.479617 11 1 0 3.779570 0.548795 -0.479503 12 1 0 2.157012 -1.233068 -0.656126 13 1 0 2.629276 1.518027 0.553753 14 1 0 -2.628508 1.516908 -0.557273 15 1 0 0.427512 -1.177505 1.180163 16 1 0 -0.427760 -1.182515 -1.176123 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3948724 1.4224795 1.3777580 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2976074094 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=4687320. SCF Done: E(RHF) = -231.692602122 A.U. after 8 cycles Convg = 0.3871D-08 -V/T = 2.0018 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 0.000052016 0.000005412 -0.000024822 2 6 -0.000020999 0.000000665 0.000024944 3 6 -0.000016869 0.000034029 -0.000004025 4 6 -0.000013609 -0.000019677 0.000025510 5 6 -0.000011617 0.000013641 0.000001329 6 6 -0.000011162 0.000010694 0.000005490 7 1 -0.000010011 -0.000005643 -0.000003337 8 1 0.000005014 -0.000002440 -0.000003485 9 1 -0.000006737 -0.000007997 0.000005054 10 1 0.000026666 0.000006148 -0.000006930 11 1 0.000014676 -0.000013322 -0.000008399 12 1 -0.000006157 0.000004164 0.000008947 13 1 -0.000003338 -0.000003686 -0.000003658 14 1 0.000001473 -0.000008849 0.000002393 15 1 -0.000002147 -0.000006601 0.000021378 16 1 0.000002801 -0.000006541 -0.000040388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052016 RMS 0.000015624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032712 RMS 0.000010039 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= -6.04D-07 DEPred=-5.52D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.22D-03 DXMaxT set to 1.44D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00229 0.01719 0.02155 0.02209 Eigenvalues --- 0.02368 0.03631 0.04510 0.04915 0.05413 Eigenvalues --- 0.05628 0.05795 0.06700 0.08336 0.09841 Eigenvalues --- 0.13047 0.13257 0.15689 0.15930 0.16001 Eigenvalues --- 0.16002 0.16066 0.16143 0.21318 0.21875 Eigenvalues --- 0.22072 0.23197 0.31324 0.33562 0.33757 Eigenvalues --- 0.35088 0.37209 0.37230 0.37230 0.37235 Eigenvalues --- 0.37248 0.37275 0.37377 0.40372 0.46502 Eigenvalues --- 0.46561 0.76113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.73063835D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76262 0.30578 0.01556 -0.23478 0.15083 Iteration 1 RMS(Cart)= 0.00057559 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93380 -0.00002 -0.00006 0.00006 0.00001 2.93381 R2 2.85129 0.00000 -0.00014 0.00003 -0.00011 2.85118 R3 2.04772 0.00001 0.00002 0.00001 0.00003 2.04775 R4 2.05390 0.00001 0.00002 0.00001 0.00003 2.05393 R5 2.85127 0.00002 -0.00015 0.00005 -0.00011 2.85116 R6 2.04772 0.00001 0.00002 0.00001 0.00003 2.04775 R7 2.05387 0.00001 0.00002 0.00003 0.00004 2.05391 R8 2.48705 0.00003 0.00001 0.00003 0.00005 2.48710 R9 2.03531 0.00000 -0.00001 0.00001 0.00000 2.03531 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03066 0.00001 0.00001 0.00001 0.00002 2.03068 R12 2.48709 0.00001 0.00000 0.00001 0.00001 2.48710 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03067 0.00000 0.00001 0.00000 0.00001 2.03068 R15 2.03531 0.00000 0.00000 0.00000 0.00000 2.03531 A1 1.94385 0.00000 0.00012 -0.00011 0.00001 1.94386 A2 1.90233 0.00000 0.00000 0.00000 0.00000 1.90233 A3 1.89833 0.00000 -0.00004 0.00002 -0.00001 1.89832 A4 1.92530 0.00000 0.00000 0.00008 0.00009 1.92538 A5 1.91311 0.00000 0.00004 0.00000 0.00004 1.91316 A6 1.87958 -0.00001 -0.00013 -0.00001 -0.00014 1.87944 A7 1.94370 0.00000 0.00006 -0.00006 0.00000 1.94370 A8 1.90239 0.00000 -0.00003 0.00002 -0.00002 1.90237 A9 1.89837 0.00000 -0.00003 -0.00003 -0.00006 1.89831 A10 1.92528 0.00001 0.00003 0.00010 0.00013 1.92541 A11 1.91308 0.00001 0.00009 0.00004 0.00013 1.91321 A12 1.87968 -0.00001 -0.00012 -0.00006 -0.00019 1.87949 A13 2.17741 0.00000 0.00011 -0.00006 0.00005 2.17746 A14 2.01649 0.00000 -0.00001 0.00003 0.00002 2.01651 A15 2.08915 -0.00001 -0.00010 0.00003 -0.00007 2.08908 A16 2.12684 0.00001 0.00000 0.00004 0.00004 2.12688 A17 2.12593 0.00000 0.00003 0.00000 0.00002 2.12595 A18 2.03041 -0.00001 -0.00003 -0.00003 -0.00006 2.03035 A19 2.12685 0.00001 0.00000 0.00002 0.00003 2.12688 A20 2.12592 0.00000 0.00002 0.00001 0.00003 2.12596 A21 2.03041 -0.00001 -0.00002 -0.00004 -0.00006 2.03035 A22 2.17737 0.00001 0.00008 0.00002 0.00009 2.17746 A23 2.01657 -0.00001 0.00000 -0.00005 -0.00005 2.01652 A24 2.08911 0.00000 -0.00008 0.00003 -0.00004 2.08907 D1 3.09126 -0.00001 -0.00014 -0.00054 -0.00068 3.09058 D2 -1.06383 -0.00001 -0.00008 -0.00045 -0.00053 -1.06436 D3 0.98110 -0.00002 -0.00026 -0.00054 -0.00080 0.98030 D4 -1.06375 -0.00001 -0.00006 -0.00051 -0.00056 -1.06432 D5 1.06434 0.00000 0.00000 -0.00041 -0.00042 1.06392 D6 3.10926 -0.00002 -0.00018 -0.00050 -0.00068 3.10858 D7 0.98100 -0.00001 -0.00024 -0.00050 -0.00074 0.98026 D8 3.10909 -0.00001 -0.00019 -0.00040 -0.00059 3.10850 D9 -1.12917 -0.00002 -0.00037 -0.00049 -0.00086 -1.13003 D10 2.01178 -0.00001 0.00042 -0.00044 -0.00002 2.01176 D11 -1.11218 0.00000 0.00045 -0.00034 0.00012 -1.11206 D12 -0.10303 -0.00001 0.00034 -0.00043 -0.00009 -0.10312 D13 3.05620 -0.00001 0.00037 -0.00033 0.00004 3.05624 D14 -2.16982 0.00000 0.00048 -0.00047 0.00000 -2.16981 D15 0.98941 0.00000 0.00051 -0.00037 0.00014 0.98955 D16 2.00956 0.00000 -0.00085 0.00031 -0.00054 2.00902 D17 -1.11403 0.00000 -0.00087 0.00034 -0.00053 -1.11456 D18 -0.10521 0.00000 -0.00087 0.00026 -0.00061 -0.10582 D19 3.05438 0.00000 -0.00089 0.00029 -0.00060 3.05378 D20 -2.17209 0.00000 -0.00079 0.00025 -0.00053 -2.17263 D21 0.98750 0.00000 -0.00082 0.00029 -0.00053 0.98697 D22 -3.12601 -0.00002 -0.00025 -0.00029 -0.00053 -3.12654 D23 0.01815 0.00000 -0.00006 -0.00013 -0.00018 0.01796 D24 -0.00312 -0.00002 -0.00022 -0.00032 -0.00054 -0.00366 D25 3.14104 0.00000 -0.00003 -0.00016 -0.00019 3.14085 D26 -3.12722 0.00002 0.00033 0.00021 0.00054 -3.12668 D27 -0.00395 0.00001 0.00030 0.00011 0.00040 -0.00354 D28 0.01759 0.00000 -0.00003 0.00022 0.00019 0.01778 D29 3.14086 0.00000 -0.00007 0.00012 0.00005 3.14091 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001448 0.001800 YES RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-7.842404D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5525 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5088 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0869 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,9) 1.077 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,12) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3743 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.9953 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.7663 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.3115 -DE/DX = 0.0 ! ! A5 A(6,1,15) 109.6133 -DE/DX = 0.0 ! ! A6 A(7,1,15) 107.692 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3661 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.9987 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.7688 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.3104 -DE/DX = 0.0 ! ! A11 A(3,2,16) 109.6116 -DE/DX = 0.0 ! ! A12 A(8,2,16) 107.6976 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.7564 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5362 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6995 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.859 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8069 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.334 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8595 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.8065 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3337 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7541 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5411 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6972 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 177.1163 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -60.953 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 56.2126 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.9486 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 60.982 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 178.1477 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 56.207 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 178.1376 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -64.6967 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 115.2665 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -63.7231 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -5.9031 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 175.1073 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -124.3215 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) 56.6889 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 115.1394 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -63.8291 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -6.0282 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 175.0033 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -124.4518 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) 56.5797 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.1071 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 1.0399 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.1787 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 179.9683 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.1766 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.2261 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 1.0076 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 179.9581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300901 1.092673 -0.113892 2 6 0 1.847107 1.231612 -0.099828 3 6 0 2.381832 1.280466 1.310222 4 6 0 3.162897 0.368155 1.848480 5 6 0 -0.850488 0.105264 -2.106905 6 6 0 -0.240372 1.114202 -1.522136 7 1 0 0.025269 0.168894 0.380942 8 1 0 2.281177 0.397253 -0.638005 9 1 0 2.069357 2.128436 1.896156 10 1 0 3.505531 0.442722 2.862969 11 1 0 -1.206442 0.167263 -3.117647 12 1 0 -0.085519 2.031336 -2.065179 13 1 0 -1.022159 -0.825085 -1.597289 14 1 0 3.494501 -0.491353 1.295301 15 1 0 -0.129069 1.913043 0.454806 16 1 0 2.121164 2.142462 -0.625667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552499 0.000000 3 C 2.528565 1.508827 0.000000 4 C 3.544976 2.504549 1.316092 0.000000 5 C 2.504551 3.545988 4.848273 5.641050 0.000000 6 C 1.508838 2.528698 3.863399 4.847668 1.316112 7 H 1.083606 2.163239 2.766323 3.469594 2.638254 8 H 2.163283 1.083607 2.141444 2.638349 3.471347 9 H 2.870633 2.199464 1.077038 2.072847 5.351936 10 H 4.421967 3.485812 2.091779 1.073381 6.617283 11 H 3.485830 4.423147 5.806975 6.617696 1.073381 12 H 2.199530 2.870054 4.247936 5.351179 2.072841 13 H 2.762020 3.834720 4.947133 5.550841 1.074584 14 H 3.833281 2.762046 2.092271 1.074579 5.550666 15 H 1.086875 2.162692 2.726997 3.894361 3.217277 16 H 2.162712 1.086859 2.135099 3.217884 3.895504 6 7 8 9 10 6 C 0.000000 7 H 2.141467 0.000000 8 H 2.766570 2.485864 0.000000 9 H 4.248322 3.211538 3.076334 0.000000 10 H 5.806189 4.283417 3.709168 2.416393 0.000000 11 H 2.091803 3.709076 4.285441 6.302006 7.618815 12 H 1.077038 3.076439 3.210655 4.510554 6.301269 13 H 2.092289 2.449183 3.650529 5.521315 6.480834 14 H 4.946214 3.647951 2.449377 3.042261 1.824883 15 H 2.135143 1.752521 3.049776 2.637606 4.601241 16 H 2.727238 3.049755 1.752572 2.522394 4.120215 11 12 13 14 15 11 H 0.000000 12 H 2.416387 0.000000 13 H 1.824884 3.042262 0.000000 14 H 6.481262 5.520266 5.373888 0.000000 15 H 4.119575 2.523136 3.536389 4.429200 0.000000 16 H 4.602645 2.637043 4.430673 3.537393 2.506711 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 0.558326 -0.309461 0.539318 2 6 0 -0.558639 -0.311809 -0.538939 3 6 0 -1.929723 -0.345988 0.089964 4 6 0 -2.820293 0.618921 0.000901 5 6 0 2.820756 0.618498 -0.002048 6 6 0 1.929517 -0.345991 -0.089246 7 1 0 0.450900 0.574700 1.156506 8 1 0 -0.451480 0.569820 -1.159786 9 1 0 -2.157541 -1.231557 0.659067 10 1 0 -3.778632 0.551367 0.479617 11 1 0 3.779570 0.548795 -0.479503 12 1 0 2.157012 -1.233068 -0.656126 13 1 0 2.629276 1.518027 0.553753 14 1 0 -2.628508 1.516908 -0.557273 15 1 0 0.427512 -1.177505 1.180163 16 1 0 -0.427760 -1.182515 -1.176123 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3948724 1.4224795 1.3777580 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15761 -1.09901 -1.05386 -0.97652 -0.86590 Alpha occ. eigenvalues -- -0.75999 -0.75531 -0.66088 -0.63378 -0.60305 Alpha occ. eigenvalues -- -0.59555 -0.54888 -0.51598 -0.50729 -0.48292 Alpha occ. eigenvalues -- -0.46333 -0.37326 -0.35179 Alpha virt. eigenvalues -- 0.18366 0.19674 0.27885 0.29820 0.30482 Alpha virt. eigenvalues -- 0.30700 0.33664 0.35891 0.36275 0.36837 Alpha virt. eigenvalues -- 0.38338 0.39359 0.43976 0.51364 0.52701 Alpha virt. eigenvalues -- 0.60495 0.60506 0.86237 0.89314 0.93998 Alpha virt. eigenvalues -- 0.95016 0.97504 0.99924 1.01442 1.01994 Alpha virt. eigenvalues -- 1.08623 1.10573 1.12076 1.12155 1.12711 Alpha virt. eigenvalues -- 1.16572 1.19378 1.28791 1.31666 1.34272 Alpha virt. eigenvalues -- 1.36635 1.38632 1.39096 1.41124 1.41369 Alpha virt. eigenvalues -- 1.45492 1.47098 1.62017 1.64199 1.73443 Alpha virt. eigenvalues -- 1.73448 1.79857 1.99843 2.14798 2.23380 Alpha virt. eigenvalues -- 2.53132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464805 0.233764 -0.081876 0.000807 -0.079748 0.272584 2 C 0.233764 5.464839 0.272603 -0.079771 0.000818 -0.081831 3 C -0.081876 0.272603 5.269458 0.545311 -0.000035 0.004567 4 C 0.000807 -0.079771 0.545311 5.194350 0.000000 -0.000035 5 C -0.079748 0.000818 -0.000035 0.000000 5.194330 0.545330 6 C 0.272584 -0.081831 0.004567 -0.000035 0.545330 5.269426 7 H 0.389213 -0.042684 0.000406 0.000847 0.001738 -0.047383 8 H -0.042676 0.389219 -0.047383 0.001736 0.000841 0.000405 9 H -0.000067 -0.040301 0.397889 -0.040747 0.000000 -0.000063 10 H -0.000068 0.002632 -0.051335 0.396087 0.000000 0.000001 11 H 0.002632 -0.000068 0.000001 0.000000 0.396085 -0.051335 12 H -0.040292 -0.000071 -0.000063 0.000000 -0.040746 0.397881 13 H -0.001869 0.000055 -0.000002 0.000000 0.399773 -0.054734 14 H 0.000055 -0.001870 -0.054737 0.399775 0.000000 -0.000002 15 H 0.385465 -0.050078 0.000353 0.000191 0.000955 -0.048118 16 H -0.050071 0.385466 -0.048113 0.000967 0.000190 0.000351 7 8 9 10 11 12 1 C 0.389213 -0.042676 -0.000067 -0.000068 0.002632 -0.040292 2 C -0.042684 0.389219 -0.040301 0.002632 -0.000068 -0.000071 3 C 0.000406 -0.047383 0.397889 -0.051335 0.000001 -0.000063 4 C 0.000847 0.001736 -0.040747 0.396087 0.000000 0.000000 5 C 0.001738 0.000841 0.000000 0.000000 0.396085 -0.040746 6 C -0.047383 0.000405 -0.000063 0.000001 -0.051335 0.397881 7 H 0.488010 -0.001101 0.000193 -0.000009 0.000057 0.002134 8 H -0.001101 0.488007 0.002134 0.000057 -0.000009 0.000193 9 H 0.000193 0.002134 0.460075 -0.002133 0.000000 0.000002 10 H -0.000009 0.000057 -0.002133 0.466464 0.000000 0.000000 11 H 0.000057 -0.000009 0.000000 0.000000 0.466467 -0.002132 12 H 0.002134 0.000193 0.000002 0.000000 -0.002132 0.460070 13 H 0.002200 0.000054 0.000000 0.000000 -0.021610 0.002314 14 H 0.000055 0.002200 0.002314 -0.021609 0.000000 0.000000 15 H -0.022506 0.003075 0.001571 0.000000 -0.000062 -0.000482 16 H 0.003075 -0.022502 -0.000487 -0.000062 0.000000 0.001574 13 14 15 16 1 C -0.001869 0.000055 0.385465 -0.050071 2 C 0.000055 -0.001870 -0.050078 0.385466 3 C -0.000002 -0.054737 0.000353 -0.048113 4 C 0.000000 0.399775 0.000191 0.000967 5 C 0.399773 0.000000 0.000955 0.000190 6 C -0.054734 -0.000002 -0.048118 0.000351 7 H 0.002200 0.000055 -0.022506 0.003075 8 H 0.000054 0.002200 0.003075 -0.022502 9 H 0.000000 0.002314 0.001571 -0.000487 10 H 0.000000 -0.021609 0.000000 -0.000062 11 H -0.021610 0.000000 -0.000062 0.000000 12 H 0.002314 0.000000 -0.000482 0.001574 13 H 0.468188 0.000000 0.000058 0.000004 14 H 0.000000 0.468187 0.000004 0.000058 15 H 0.000058 0.000004 0.512201 -0.000983 16 H 0.000004 0.000058 -0.000983 0.512215 Mulliken atomic charges: 1 1 C -0.452657 2 C -0.452723 3 C -0.207043 4 C -0.419518 5 C -0.419530 6 C -0.207044 7 H 0.225755 8 H 0.225751 9 H 0.219620 10 H 0.209977 11 H 0.209976 12 H 0.219618 13 H 0.205571 14 H 0.205572 15 H 0.218357 16 H 0.218320 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008546 2 C -0.008653 3 C 0.012578 4 C -0.003969 5 C -0.003984 6 C 0.012574 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.8362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.2027 Z= 0.0010 Tot= 0.2027 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1970 YY= -37.1391 ZZ= -40.6926 XY= -0.0038 XZ= -1.8710 YZ= -0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1875 YY= 1.8705 ZZ= -1.6830 XY= -0.0038 XZ= -1.8710 YZ= -0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0248 YYY= -0.0924 ZZZ= 0.0035 XYY= 0.0086 XXY= 4.8326 XXZ= 0.0084 XZZ= -0.0178 YZZ= -0.7213 YYZ= -0.0010 XYZ= 5.0298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.1214 YYYY= -120.8383 ZZZZ= -94.9482 XXXY= -0.0737 XXXZ= -41.5873 YYYX= 0.0074 YYYZ= 0.0051 ZZZX= -1.2414 ZZZY= -0.0221 XXYY= -185.2428 XXZZ= -198.5678 YYZZ= -33.6630 XXYZ= -0.0067 YYXZ= 1.9542 ZZXY= -0.0103 N-N= 2.132976074094D+02 E-N=-9.647759897583D+02 KE= 2.312829884841D+02 1|1|UNPC-CHWS-LAP72|FOpt|RHF|3-21G|C6H10|ECM10|27-Nov-2012|0||# opt hf /3-21g geom=connectivity||anti hexadiene opt 3||0,1|C,0.3009010209,1.0 926732893,-0.1138919769|C,1.8471065985,1.2316115447,-0.0998278207|C,2. 3818318208,1.280466425,1.3102221344|C,3.1628970129,0.3681547042,1.8484 801588|C,-0.8504879901,0.1052644871,-2.1069053362|C,-0.2403719275,1.11 42016625,-1.5221363316|H,0.0252689052,0.1688939059,0.3809423525|H,2.28 11765124,0.3972534612,-0.6380045679|H,2.0693571759,2.1284361017,1.8961 560241|H,3.5055313358,0.4427217037,2.8629689954|H,-1.2064422472,0.1672 628071,-3.1176468867|H,-0.0855194328,2.0313362883,-2.0651794974|H,-1.0 221587075,-0.8250853819,-1.5972890796|H,3.4945006557,-0.4913528832,1.2 953013268|H,-0.1290689089,1.91304288,0.4548055029|H,2.121163626,2.1424 617845,-0.625666608||Version=EM64W-G09RevC.01|State=1-A|HF=-231.692602 1|RMSD=3.871e-009|RMSF=1.562e-005|Dipole=-0.0073643,0.0793813,0.002061 9|Quadrupole=-2.0465833,1.3602993,0.686284,-0.3215407,0.5758823,0.0672 465|PG=C01 [X(C6H10)]||@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 2 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:19:48 2012.