Entering Link 1 = C:\G09W\l1.exe PID= 5904. 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 Ci.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 Ci --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.52783 0.18588 -0.76252 C 1.79195 1.39033 -0.10981 C 2.48952 1.39086 1.09791 C 1.79194 1.38162 2.30643 C 1.52747 0.17408 -3.17868 C 0.83018 0.18559 -1.97034 H 2.46937 -0.29007 -0.9411 H 2.34029 2.00594 -0.7919 H 3.58917 1.39888 1.09797 H 2.32702 1.38208 3.23304 H 0.99228 0.17346 -4.10521 H -0.26939 0.19401 -1.9703 H 2.59744 0.16588 -3.17887 H 0.72197 1.37406 2.30651 H 0.97946 -0.42974 -0.08047 H 0.8504 1.86626 0.06871 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) -94.19 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 85.8287 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 143.4133 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -36.568 estimate D2E/DX2 ! ! D20 D(16,2,3,4) 28.2067 estimate D2E/DX2 ! ! D21 D(16,2,3,9) -151.7746 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 1.527835 0.185881 -0.762521 2 6 0 1.791946 1.390327 -0.109813 3 6 0 2.489523 1.390862 1.097915 4 6 0 1.791942 1.381617 2.306431 5 6 0 1.527467 0.174083 -3.178675 6 6 0 0.830182 0.185592 -1.970341 7 1 0 2.469367 -0.290067 -0.941097 8 1 0 2.340287 2.005935 -0.791905 9 1 0 3.589174 1.398881 1.097973 10 1 0 2.327016 1.382084 3.233035 11 1 0 0.992281 0.173457 -4.105214 12 1 0 -0.269390 0.194008 -1.970298 13 1 0 2.597436 0.165882 -3.178867 14 1 0 0.721968 1.374059 2.306506 15 1 0 0.979460 -0.429745 -0.080473 16 1 0 0.850395 1.866259 0.068710 --------------------------------------------------------------------- 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 3.304240 2.416260 1.395427 0.000000 5 C 2.416183 3.311663 4.549212 5.622675 0.000000 6 C 1.394829 2.416183 3.690567 4.543813 1.395138 7 H 1.070000 1.993403 2.642632 3.714818 2.471713 8 H 1.993374 1.070000 1.992989 3.207825 3.116573 9 H 3.030169 2.165375 1.099680 2.165806 4.903109 10 H 4.246653 3.385411 2.141313 1.070000 6.573323 11 H 3.385346 4.252466 5.549447 6.573302 1.070000 12 H 2.165365 3.023523 4.296277 4.893865 2.165471 13 H 2.642569 3.401054 4.450066 5.675854 1.070000 14 H 3.388232 2.642672 2.141313 1.070000 5.672387 15 H 1.070000 1.993403 2.642632 3.104589 3.203712 16 H 1.993374 1.070000 1.992989 2.475638 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 4.301006 2.874773 2.345181 0.000000 10 H 5.545018 4.498859 4.073022 2.480285 0.000000 11 H 2.141053 3.522538 4.019094 5.942952 7.555938 12 H 1.099604 2.965531 3.388525 5.074891 5.935278 13 H 2.141053 2.287335 3.024815 4.560174 6.531827 14 H 4.440223 4.045942 3.552235 3.111597 1.853294 15 H 1.993119 1.726270 2.879327 3.397531 4.009735 16 H 2.642494 2.879327 1.726252 2.962893 3.525307 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 6.528757 4.546027 5.921687 0.000000 15 H 4.069712 2.349496 3.545794 3.002945 0.000000 16 H 4.506368 2.864942 4.060811 2.294882 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 -0.488595 -0.207655 -0.447802 2 6 0 0.490463 0.209674 0.454281 3 6 0 1.751453 0.584578 -0.008938 4 6 0 2.787808 -0.349213 -0.043881 5 6 0 -2.791288 0.345406 0.031434 6 6 0 -1.749619 -0.582543 0.015689 7 1 0 -0.632920 0.588149 -1.148349 8 1 0 0.090210 1.043844 0.991738 9 1 0 1.929235 1.616004 -0.346355 10 1 0 3.755270 -0.061679 -0.399184 11 1 0 -3.758748 0.057711 0.386612 12 1 0 -1.922986 -1.609546 0.368305 13 1 0 -2.622734 1.344791 -0.311670 14 1 0 2.615012 -1.352768 0.284630 15 1 0 -0.088394 -1.041851 -0.985255 16 1 0 0.634730 -0.586139 1.154830 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7711573 1.5461845 1.4835421 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 220.1280677570 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) = -231.632657386 A.U. after 12 cycles Convg = 0.2073D-08 -V/T = 1.9994 ********************************************************************** 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 -- -11.17822 -11.17790 -11.16615 -11.16614 -11.14186 Alpha occ. eigenvalues -- -11.14165 -1.14501 -1.05654 -0.96758 -0.88040 Alpha occ. eigenvalues -- -0.76547 -0.75719 -0.68794 -0.64175 -0.62563 Alpha occ. eigenvalues -- -0.58234 -0.54747 -0.54492 -0.51961 -0.48306 Alpha occ. eigenvalues -- -0.45381 -0.35348 -0.33380 Alpha virt. eigenvalues -- 0.15911 0.17634 0.27437 0.28281 0.30962 Alpha virt. eigenvalues -- 0.31060 0.34453 0.35046 0.37137 0.39040 Alpha virt. eigenvalues -- 0.39177 0.39815 0.51783 0.53402 0.53868 Alpha virt. eigenvalues -- 0.57564 0.59505 0.89011 0.90781 0.92244 Alpha virt. eigenvalues -- 0.95056 0.96145 1.02079 1.03077 1.03991 Alpha virt. eigenvalues -- 1.07152 1.09283 1.10358 1.10528 1.21442 Alpha virt. eigenvalues -- 1.23322 1.25019 1.27281 1.31157 1.32272 Alpha virt. eigenvalues -- 1.35875 1.36242 1.37497 1.38815 1.40113 Alpha virt. eigenvalues -- 1.44526 1.47030 1.61865 1.63059 1.71885 Alpha virt. eigenvalues -- 1.78121 1.93294 1.98265 2.17926 2.26844 Alpha virt. eigenvalues -- 2.60404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.691739 0.145994 -0.101330 0.000866 -0.114076 0.226524 2 C 0.145994 5.692971 0.226481 -0.114515 0.000903 -0.101441 3 C -0.101330 0.226481 5.337538 0.553356 -0.000104 0.007164 4 C 0.000866 -0.114515 0.553356 5.214442 -0.000001 -0.000101 5 C -0.114076 0.000903 -0.000104 -0.000001 5.213733 0.553639 6 C 0.226524 -0.101441 0.007164 -0.000101 0.553639 5.337573 7 H 0.409176 -0.067642 -0.000582 0.000326 -0.004168 -0.061504 8 H -0.068992 0.394829 -0.058726 0.003502 0.003492 -0.001193 9 H 0.001389 -0.044473 0.400715 -0.029312 0.000003 -0.000063 10 H -0.000073 0.003168 -0.047044 0.390676 0.000000 0.000001 11 H 0.003182 -0.000075 0.000001 0.000000 0.390658 -0.047146 12 H -0.044490 0.001349 -0.000065 0.000003 -0.029273 0.400490 13 H -0.000111 0.000140 -0.000002 0.000000 0.398771 -0.054415 14 H 0.000143 -0.000097 -0.054405 0.398769 0.000000 -0.000002 15 H 0.394840 -0.069235 -0.001265 0.003564 0.003411 -0.058967 16 H -0.067691 0.409085 -0.061436 -0.004265 0.000309 -0.000580 7 8 9 10 11 12 1 C 0.409176 -0.068992 0.001389 -0.000073 0.003182 -0.044490 2 C -0.067642 0.394829 -0.044473 0.003168 -0.000075 0.001349 3 C -0.000582 -0.058726 0.400715 -0.047044 0.000001 -0.000065 4 C 0.000326 0.003502 -0.029312 0.390676 0.000000 0.000003 5 C -0.004168 0.003492 0.000003 0.000000 0.390658 -0.029273 6 C -0.061504 -0.001193 -0.000063 0.000001 -0.047146 0.400490 7 H 0.506165 -0.002638 0.001130 0.000002 0.000196 0.002872 8 H -0.002638 0.517442 -0.003042 -0.000082 -0.000028 0.000058 9 H 0.001130 -0.003042 0.447101 -0.000921 0.000000 0.000000 10 H 0.000002 -0.000082 -0.000921 0.462619 0.000000 0.000000 11 H 0.000196 -0.000028 0.000000 0.000000 0.462754 -0.000916 12 H 0.002872 0.000058 0.000000 0.000000 -0.000916 0.447346 13 H 0.002292 0.000367 0.000000 0.000000 -0.019460 0.001609 14 H 0.000008 0.000060 0.001606 -0.019469 0.000000 0.000000 15 H -0.018833 0.006536 0.000053 -0.000029 -0.000083 -0.002943 16 H 0.005936 -0.018857 0.002864 0.000190 0.000002 0.001174 13 14 15 16 1 C -0.000111 0.000143 0.394840 -0.067691 2 C 0.000140 -0.000097 -0.069235 0.409085 3 C -0.000002 -0.054405 -0.001265 -0.061436 4 C 0.000000 0.398769 0.003564 -0.004265 5 C 0.398771 0.000000 0.003411 0.000309 6 C -0.054415 -0.000002 -0.058967 -0.000580 7 H 0.002292 0.000008 -0.018833 0.005936 8 H 0.000367 0.000060 0.006536 -0.018857 9 H 0.000000 0.001606 0.000053 0.002864 10 H 0.000000 -0.019469 -0.000029 0.000190 11 H -0.019460 0.000000 -0.000083 0.000002 12 H 0.001609 0.000000 -0.002943 0.001174 13 H 0.464465 0.000000 0.000062 0.000008 14 H 0.000000 0.464573 0.000386 0.002254 15 H 0.000062 0.000386 0.517801 -0.002638 16 H 0.000008 0.002254 -0.002638 0.506163 Mulliken atomic charges: 1 1 C -0.477091 2 C -0.477444 3 C -0.200299 4 C -0.417311 5 C -0.417297 6 C -0.199979 7 H 0.227264 8 H 0.227272 9 H 0.222951 10 H 0.210962 11 H 0.210914 12 H 0.222786 13 H 0.206274 14 H 0.206173 15 H 0.227340 16 H 0.227482 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022487 2 C -0.022689 3 C 0.022652 4 C -0.000175 5 C -0.000108 6 C 0.022807 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 833.0004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0008 Z= 0.0030 Tot= 0.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2473 YY= -35.8841 ZZ= -42.4098 XY= -0.3294 XZ= -1.3317 YZ= -1.7542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0669 YY= 3.2963 ZZ= -3.2294 XY= -0.3294 XZ= -1.3317 YZ= -1.7542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0693 YYY= 0.0174 ZZZ= 0.0263 XYY= 0.0729 XXY= 0.0484 XXZ= -0.0865 XZZ= -0.0336 YZZ= 0.0003 YYZ= 0.0131 XYZ= 0.1136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -916.1023 YYYY= -108.5155 ZZZZ= -82.7087 XXXY= -4.6802 XXXZ= -32.2013 YYYX= 0.9280 YYYZ= -4.6818 ZZZX= 0.2409 ZZZY= -1.9233 XXYY= -171.7366 XXZZ= -193.3591 YYZZ= -32.5931 XXYZ= -10.4407 YYXZ= -0.5191 ZZXY= -0.4253 N-N= 2.201280677570D+02 E-N=-9.786668293498D+02 KE= 2.317811972575D+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 0.026326326 -0.104921382 0.034724944 2 6 -0.026325820 0.105128838 -0.034992856 3 6 0.004479731 -0.013208847 0.147107241 4 6 0.057664863 0.000013084 -0.067553563 5 6 -0.057504810 0.001432592 0.067366554 6 6 -0.004386797 0.011999101 -0.146672387 7 1 0.011115217 -0.014034140 0.002427760 8 1 0.001313017 0.015156206 -0.012272580 9 1 -0.017203323 -0.001903013 0.002194291 10 1 -0.003252935 -0.000259715 0.003643048 11 1 0.003249425 0.000164282 -0.003650391 12 1 0.017128537 0.001606911 -0.002166603 13 1 0.002031836 -0.001158821 -0.002628786 14 1 -0.002076010 0.001121632 0.002632754 15 1 -0.001396103 -0.015187602 0.012269721 16 1 -0.011163154 0.014050876 -0.002429146 ------------------------------------------------------------------- Cartesian Forces: Max 0.147107241 RMS 0.042627567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.122264200 RMS 0.027609793 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=-9.88385632D-02 EMin= 2.14924758D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.06308039 RMS(Int)= 0.00106034 Iteration 2 RMS(Cart)= 0.00250371 RMS(Int)= 0.00012695 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00012694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.12226 0.00000 0.14720 0.14720 2.78368 R2 2.63584 0.09573 0.00000 0.11514 0.11514 2.75099 R3 2.02201 0.01562 0.00000 0.02248 0.02248 2.04448 R4 2.02201 0.01727 0.00000 0.02486 0.02486 2.04687 R5 2.63562 0.09603 0.00000 0.11546 0.11546 2.75109 R6 2.02201 0.01722 0.00000 0.02478 0.02478 2.04678 R7 2.02201 0.01567 0.00000 0.02255 0.02255 2.04455 R8 2.63697 -0.07924 0.00000 -0.09548 -0.09548 2.54150 R9 2.07809 -0.01722 0.00000 -0.02677 -0.02677 2.05132 R10 2.02201 0.00153 0.00000 0.00220 0.00220 2.02421 R11 2.02201 0.00207 0.00000 0.00298 0.00298 2.02498 R12 2.63643 -0.07901 0.00000 -0.09512 -0.09512 2.54130 R13 2.02201 0.00154 0.00000 0.00221 0.00221 2.02422 R14 2.02201 0.00204 0.00000 0.00294 0.00294 2.02494 R15 2.07795 -0.01712 0.00000 -0.02661 -0.02661 2.05134 A1 2.09437 -0.02999 0.00000 -0.06235 -0.06203 2.03233 A2 1.87078 0.01156 0.00000 0.02713 0.02733 1.89811 A3 1.87078 0.00785 0.00000 0.01522 0.01533 1.88612 A4 1.87078 0.00912 0.00000 0.02007 0.02037 1.89116 A5 1.87078 0.01101 0.00000 0.02408 0.02409 1.89487 A6 1.87699 -0.00877 0.00000 -0.02331 -0.02367 1.85331 A7 2.09455 -0.03003 0.00000 -0.06242 -0.06210 2.03244 A8 1.87074 0.00783 0.00000 0.01514 0.01526 1.88600 A9 1.87074 0.01157 0.00000 0.02713 0.02734 1.89808 A10 1.87074 0.01108 0.00000 0.02428 0.02429 1.89503 A11 1.87074 0.00912 0.00000 0.02006 0.02036 1.89111 A12 1.87696 -0.00879 0.00000 -0.02336 -0.02372 1.85323 A13 2.09429 0.02159 0.00000 0.04592 0.04592 2.14022 A14 2.09462 -0.00851 0.00000 -0.01697 -0.01697 2.07765 A15 2.09427 -0.01309 0.00000 -0.02895 -0.02896 2.06532 A16 2.09440 0.00448 0.00000 0.01175 0.01174 2.10614 A17 2.09440 0.00042 0.00000 0.00109 0.00109 2.09548 A18 2.09440 -0.00490 0.00000 -0.01283 -0.01284 2.08156 A19 2.09440 0.00448 0.00000 0.01173 0.01172 2.10612 A20 2.09440 0.00043 0.00000 0.00111 0.00111 2.09551 A21 2.09440 -0.00490 0.00000 -0.01284 -0.01284 2.08155 A22 2.09440 0.02164 0.00000 0.04602 0.04602 2.14041 A23 2.09453 -0.00858 0.00000 -0.01714 -0.01714 2.07740 A24 2.09426 -0.01306 0.00000 -0.02888 -0.02888 2.06537 D1 3.14159 -0.00002 0.00000 -0.00008 -0.00008 3.14151 D2 -1.00537 0.00002 0.00000 0.00071 0.00076 -1.00460 D3 1.00537 -0.00067 0.00000 -0.00566 -0.00543 0.99994 D4 -1.00540 0.00065 0.00000 0.00555 0.00532 -1.00008 D5 1.13082 0.00068 0.00000 0.00634 0.00616 1.13699 D6 3.14156 -0.00001 0.00000 -0.00003 -0.00003 3.14153 D7 1.00540 -0.00002 0.00000 -0.00072 -0.00078 1.00463 D8 -3.14156 0.00002 0.00000 0.00007 0.00007 -3.14149 D9 -1.13082 -0.00067 0.00000 -0.00630 -0.00612 -1.13695 D10 1.66120 0.00180 0.00000 0.00804 0.00809 1.66929 D11 -1.48084 0.00238 0.00000 0.01128 0.01134 -1.46950 D12 -0.47498 -0.00005 0.00000 -0.00104 -0.00094 -0.47592 D13 2.66616 0.00052 0.00000 0.00220 0.00231 2.66847 D14 -2.48579 0.00026 0.00000 0.00436 0.00420 -2.48159 D15 0.65535 0.00084 0.00000 0.00760 0.00745 0.66280 D16 -1.64393 -0.00181 0.00000 -0.00807 -0.00812 -1.65205 D17 1.49799 -0.00240 0.00000 -0.01136 -0.01142 1.48657 D18 2.50303 -0.00027 0.00000 -0.00440 -0.00424 2.49880 D19 -0.63823 -0.00085 0.00000 -0.00770 -0.00754 -0.64577 D20 0.49230 0.00003 0.00000 0.00096 0.00086 0.49316 D21 -2.64897 -0.00055 0.00000 -0.00234 -0.00245 -2.65141 D22 -3.14153 -0.00049 0.00000 -0.00275 -0.00275 3.13891 D23 0.00006 -0.00130 0.00000 -0.00730 -0.00729 -0.00723 D24 -0.00026 0.00010 0.00000 0.00054 0.00054 0.00027 D25 3.14133 -0.00071 0.00000 -0.00400 -0.00401 3.13732 D26 3.14116 0.00047 0.00000 0.00265 0.00264 -3.13939 D27 0.00001 -0.00011 0.00000 -0.00060 -0.00059 -0.00058 D28 -0.00044 0.00128 0.00000 0.00719 0.00719 0.00675 D29 -3.14158 0.00070 0.00000 0.00395 0.00396 -3.13762 Item Value Threshold Converged? Maximum Force 0.122264 0.000450 NO RMS Force 0.027610 0.000300 NO Maximum Displacement 0.148890 0.001800 NO RMS Displacement 0.062035 0.001200 NO Predicted change in Energy=-4.878787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545802 0.137261 -0.761901 2 6 0 1.774166 1.438507 -0.110360 3 6 0 2.470260 1.410364 1.167940 4 6 0 1.822167 1.392904 2.346257 5 6 0 1.497068 0.163604 -3.218785 6 6 0 0.849629 0.165551 -2.040096 7 1 0 2.499861 -0.352611 -0.904346 8 1 0 2.334950 2.062984 -0.794962 9 1 0 3.555689 1.400236 1.176762 10 1 0 2.366077 1.369847 3.268765 11 1 0 0.952915 0.186959 -4.141149 12 1 0 -0.235542 0.191889 -2.048345 13 1 0 2.567948 0.134306 -3.242974 14 1 0 0.750937 1.406220 2.369944 15 1 0 0.984902 -0.487301 -0.077400 16 1 0 0.820062 1.928396 0.032015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473057 0.000000 3 C 2.489920 1.455812 0.000000 4 C 3.363579 2.457509 1.344902 0.000000 5 C 2.457508 3.371122 4.663139 5.708463 0.000000 6 C 1.455761 2.489793 3.803617 4.657501 1.344800 7 H 1.081894 2.089295 2.720905 3.751335 2.574626 8 H 2.081408 1.083111 2.072970 3.252570 3.191333 9 H 3.064828 2.198175 1.085512 2.091141 5.008794 10 H 4.293995 3.431262 2.103797 1.071164 6.655712 11 H 3.431225 4.299778 5.655571 6.655550 1.071169 12 H 2.197978 3.057576 4.376132 4.998912 2.091092 13 H 2.683378 3.484867 4.592824 5.777522 1.071554 14 H 3.471386 2.683273 2.097833 1.071575 5.773621 15 H 1.083156 2.081529 2.712617 3.179669 3.248736 16 H 2.089298 1.081932 2.069260 2.578116 3.760389 6 7 8 9 10 6 C 0.000000 7 H 2.069224 0.000000 8 H 2.712341 2.423687 0.000000 9 H 4.381254 2.918606 2.411874 0.000000 10 H 5.651014 4.516594 4.122534 2.406777 0.000000 11 H 2.103699 3.627819 4.077556 6.043729 7.635646 12 H 1.085522 3.014572 3.417513 5.121997 6.035534 13 H 2.097740 2.389750 3.125196 4.702370 6.630993 14 H 4.582298 4.107701 3.599593 3.048009 1.848751 15 H 2.072846 1.731209 2.973463 3.427049 4.068595 16 H 2.720688 2.983537 1.731153 3.012151 3.630247 11 12 13 14 15 11 H 0.000000 12 H 2.406717 0.000000 13 H 1.848736 3.047952 0.000000 14 H 6.627347 4.687112 6.035242 0.000000 15 H 4.119430 2.415658 3.593507 3.103169 0.000000 16 H 4.523887 2.908204 4.123035 2.396530 2.423785 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 -0.498876 -0.217339 -0.491937 2 6 0 0.500729 0.219549 0.497920 3 6 0 1.821991 0.549195 -0.016854 4 6 0 2.832341 -0.338104 -0.042414 5 6 0 -2.835937 0.334050 0.031000 6 6 0 -1.820012 -0.547040 0.022977 7 1 0 -0.608229 0.556088 -1.240501 8 1 0 0.105599 1.085777 1.014303 9 1 0 2.004278 1.548669 -0.399162 10 1 0 3.791891 -0.062550 -0.430649 11 1 0 -3.795310 0.058325 0.419564 12 1 0 -1.997439 -1.541658 0.419982 13 1 0 -2.692457 1.322348 -0.357471 14 1 0 2.684115 -1.331293 0.331590 15 1 0 -0.103883 -1.083674 -1.008339 16 1 0 0.610013 -0.553897 1.246528 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6682840 1.4748472 1.4301968 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 216.7818953209 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) = -231.679005082 A.U. after 11 cycles Convg = 0.5797D-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 0.012010149 -0.050642240 0.019611012 2 6 -0.012017895 0.050751008 -0.019712991 3 6 0.002452197 -0.007975910 0.062920700 4 6 0.023006289 0.000579910 -0.032446378 5 6 -0.022938535 0.000047783 0.032368424 6 6 -0.002451440 0.007481948 -0.062747864 7 1 0.003752797 -0.002999695 0.001040840 8 1 -0.000199074 0.003517265 -0.003555330 9 1 -0.006793400 -0.001353760 -0.002602040 10 1 -0.003011247 -0.000312426 0.002746689 11 1 0.003011032 0.000240789 -0.002749503 12 1 0.006782277 0.001249839 0.002600284 13 1 0.001815301 -0.000579276 -0.004242912 14 1 -0.001831490 0.000522664 0.004249829 15 1 0.000174384 -0.003514872 0.003565980 16 1 -0.003761345 0.002986973 -0.001046742 ------------------------------------------------------------------- Cartesian Forces: Max 0.062920700 RMS 0.019186940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047367476 RMS 0.010997930 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= -4.63D-02 DEPred=-4.88D-02 R= 9.50D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0418D-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 0.02157 0.02159 0.05049 Eigenvalues --- 0.05051 0.06546 0.06576 0.10584 0.10587 Eigenvalues --- 0.13526 0.13534 0.15815 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16053 0.21814 0.22000 Eigenvalues --- 0.22019 0.22516 0.33721 0.33786 0.37202 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37498 0.46393 0.46433 0.46468 Eigenvalues --- 0.46500 0.50414 RFO step: Lambda=-3.70154867D-03 EMin= 2.14925580D-02 Quartic linear search produced a step of 0.75358. Iteration 1 RMS(Cart)= 0.05593642 RMS(Int)= 0.00180965 Iteration 2 RMS(Cart)= 0.00362892 RMS(Int)= 0.00036956 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00036954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78368 0.04737 0.11093 -0.00056 0.11037 2.89405 R2 2.75099 0.03728 0.08677 0.00029 0.08706 2.83805 R3 2.04448 0.00453 0.01694 -0.00681 0.01013 2.05461 R4 2.04687 0.00419 0.01873 -0.01136 0.00737 2.05424 R5 2.75109 0.03739 0.08701 0.00025 0.08726 2.83835 R6 2.04678 0.00417 0.01867 -0.01134 0.00733 2.05412 R7 2.04455 0.00453 0.01699 -0.00689 0.01010 2.05465 R8 2.54150 -0.03106 -0.07195 -0.00100 -0.07295 2.46854 R9 2.05132 -0.00680 -0.02018 -0.00123 -0.02141 2.02991 R10 2.02421 0.00084 0.00166 0.00120 0.00286 2.02706 R11 2.02498 0.00193 0.00224 0.00531 0.00755 2.03253 R12 2.54130 -0.03096 -0.07168 -0.00095 -0.07263 2.46867 R13 2.02422 0.00084 0.00167 0.00118 0.00285 2.02707 R14 2.02494 0.00193 0.00221 0.00533 0.00754 2.03249 R15 2.05134 -0.00677 -0.02005 -0.00127 -0.02132 2.03002 A1 2.03233 -0.01612 -0.04675 -0.04487 -0.09125 1.94109 A2 1.89811 0.00503 0.02059 -0.00043 0.02067 1.91879 A3 1.88612 0.00365 0.01156 -0.00205 0.00979 1.89591 A4 1.89116 0.00545 0.01535 0.01731 0.03258 1.92374 A5 1.89487 0.00603 0.01815 0.01622 0.03357 1.92844 A6 1.85331 -0.00318 -0.01784 0.01939 0.00041 1.85372 A7 2.03244 -0.01614 -0.04680 -0.04492 -0.09135 1.94109 A8 1.88600 0.00366 0.01150 -0.00189 0.00989 1.89589 A9 1.89808 0.00503 0.02060 -0.00048 0.02063 1.91871 A10 1.89503 0.00605 0.01830 0.01609 0.03359 1.92862 A11 1.89111 0.00546 0.01535 0.01738 0.03264 1.92375 A12 1.85323 -0.00319 -0.01788 0.01941 0.00039 1.85363 A13 2.14022 0.00818 0.03461 0.00168 0.03622 2.17644 A14 2.07765 -0.00668 -0.01279 -0.03735 -0.05019 2.02746 A15 2.06532 -0.00150 -0.02182 0.03563 0.01375 2.07906 A16 2.10614 0.00255 0.00885 0.01011 0.01896 2.12510 A17 2.09548 0.00297 0.00082 0.03024 0.03105 2.12653 A18 2.08156 -0.00552 -0.00967 -0.04036 -0.05003 2.03152 A19 2.10612 0.00255 0.00883 0.01013 0.01896 2.12507 A20 2.09551 0.00297 0.00084 0.03018 0.03101 2.12651 A21 2.08155 -0.00552 -0.00968 -0.04030 -0.04999 2.03157 A22 2.14041 0.00820 0.03468 0.00168 0.03630 2.17671 A23 2.07740 -0.00670 -0.01291 -0.03733 -0.05029 2.02711 A24 2.06537 -0.00150 -0.02177 0.03561 0.01378 2.07915 D1 3.14151 -0.00001 -0.00006 -0.00002 -0.00009 3.14143 D2 -1.00460 -0.00045 0.00057 -0.01187 -0.01093 -1.01553 D3 0.99994 0.00032 -0.00409 0.00972 0.00593 1.00587 D4 -1.00008 -0.00033 0.00401 -0.00977 -0.00607 -1.00615 D5 1.13699 -0.00077 0.00464 -0.02162 -0.01691 1.12008 D6 3.14153 0.00000 -0.00002 -0.00003 -0.00005 3.14147 D7 1.00463 0.00045 -0.00058 0.01173 0.01078 1.01541 D8 -3.14149 0.00000 0.00005 -0.00011 -0.00006 -3.14155 D9 -1.13695 0.00078 -0.00461 0.02147 0.01679 -1.12015 D10 1.66929 0.00098 0.00609 0.02472 0.03104 1.70033 D11 -1.46950 0.00140 0.00854 0.04260 0.05110 -1.41840 D12 -0.47592 0.00145 -0.00071 0.04348 0.04351 -0.43241 D13 2.66847 0.00188 0.00174 0.06137 0.06357 2.73205 D14 -2.48159 -0.00081 0.00316 0.00312 0.00572 -2.47587 D15 0.66280 -0.00038 0.00561 0.02100 0.02578 0.68858 D16 -1.65205 -0.00099 -0.00612 -0.02541 -0.03176 -1.68381 D17 1.48657 -0.00142 -0.00861 -0.04327 -0.05184 1.43473 D18 2.49880 0.00080 -0.00319 -0.00387 -0.00650 2.49229 D19 -0.64577 0.00037 -0.00568 -0.02173 -0.02658 -0.67235 D20 0.49316 -0.00147 0.00065 -0.04423 -0.04432 0.44883 D21 -2.65141 -0.00190 -0.00184 -0.06209 -0.06440 -2.71581 D22 3.13891 -0.00048 -0.00207 -0.02293 -0.02520 3.11371 D23 -0.00723 -0.00072 -0.00550 -0.02376 -0.02946 -0.03669 D24 0.00027 -0.00004 0.00041 -0.00508 -0.00447 -0.00420 D25 3.13732 -0.00029 -0.00302 -0.00591 -0.00873 3.12859 D26 -3.13939 0.00047 0.00199 0.02295 0.02514 -3.11425 D27 -0.00058 0.00004 -0.00045 0.00507 0.00443 0.00385 D28 0.00675 0.00072 0.00542 0.02368 0.02930 0.03605 D29 -3.13762 0.00029 0.00298 0.00580 0.00859 -3.12904 Item Value Threshold Converged? Maximum Force 0.047367 0.000450 NO RMS Force 0.010998 0.000300 NO Maximum Displacement 0.129990 0.001800 NO RMS Displacement 0.056208 0.001200 NO Predicted change in Energy=-1.022755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578918 0.090540 -0.742432 2 6 0 1.741270 1.484688 -0.129753 3 6 0 2.439034 1.416761 1.198586 4 6 0 1.834155 1.398102 2.356250 5 6 0 1.484720 0.159451 -3.229030 6 6 0 0.881021 0.158436 -2.070525 7 1 0 2.552101 -0.381493 -0.852973 8 1 0 2.302589 2.105506 -0.823334 9 1 0 3.511265 1.359704 1.168022 10 1 0 2.379371 1.323503 3.277013 11 1 0 0.939459 0.234440 -4.149739 12 1 0 -0.190297 0.231132 -2.039118 13 1 0 2.553926 0.077282 -3.311762 14 1 0 0.763792 1.464671 2.438350 15 1 0 1.017526 -0.530316 -0.048838 16 1 0 0.768040 1.956708 -0.019354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531465 0.000000 3 C 2.503241 1.501990 0.000000 4 C 3.372936 2.489243 1.306296 0.000000 5 C 2.489335 3.380472 4.700567 5.731641 0.000000 6 C 1.501832 2.503112 3.833781 4.694845 1.306364 7 H 1.087254 2.159427 2.730458 3.739187 2.660370 8 H 2.142507 1.086991 2.140362 3.290836 3.200533 9 H 2.999097 2.198346 1.074184 2.055738 4.988142 10 H 4.279821 3.469756 2.081373 1.072675 6.669634 11 H 3.469777 4.285593 5.679013 6.669519 1.072678 12 H 2.198017 2.991326 4.336107 4.977899 2.055896 13 H 2.748140 3.573008 4.706447 5.864213 1.075545 14 H 3.559501 2.747912 2.084645 1.075570 5.860250 15 H 1.087058 2.142567 2.714380 3.189064 3.287502 16 H 2.159386 1.087276 2.137087 2.663106 3.747770 6 7 8 9 10 6 C 0.000000 7 H 2.136929 0.000000 8 H 2.714300 2.499660 0.000000 9 H 4.341591 2.834816 2.445939 0.000000 10 H 5.674381 4.471424 4.174957 2.393812 0.000000 11 H 2.081423 3.721377 4.052651 6.013234 7.643039 12 H 1.074240 3.050081 3.347520 5.026030 6.004808 13 H 2.084674 2.501224 3.220114 4.757055 6.707868 14 H 4.695737 4.176025 3.662943 3.028756 1.825755 15 H 2.140147 1.738880 3.032951 3.357329 4.043829 16 H 2.730174 3.056956 1.738783 3.048206 3.723355 11 12 13 14 15 11 H 0.000000 12 H 2.393968 0.000000 13 H 1.825761 3.028869 0.000000 14 H 6.704271 4.741268 6.180066 0.000000 15 H 4.172329 2.449459 3.657372 3.198509 0.000000 16 H 4.478356 2.824087 4.190654 2.506477 2.499680 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 -0.486763 -0.210054 -0.548574 2 6 0 0.488579 0.212337 0.554004 3 6 0 1.845173 0.523886 -0.010410 4 6 0 2.846705 -0.314068 -0.044722 5 6 0 -2.850310 0.309993 0.034511 6 6 0 -1.843152 -0.521794 0.015809 7 1 0 -0.562516 0.574760 -1.297205 8 1 0 0.080222 1.080565 1.064859 9 1 0 1.970283 1.505480 -0.428371 10 1 0 3.789532 -0.049427 -0.482527 11 1 0 -3.792990 0.045415 0.472678 12 1 0 -1.963203 -1.498067 0.447634 13 1 0 -2.781935 1.293588 -0.395215 14 1 0 2.773445 -1.303248 0.371218 15 1 0 -0.078415 -1.078364 -1.059441 16 1 0 0.564186 -0.572491 1.302667 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4119951 1.4484119 1.4185267 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 215.3227030067 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. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.690601084 A.U. after 10 cycles Convg = 0.8761D-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 0.001801028 -0.012643084 0.000764198 2 6 -0.001825799 0.012645350 -0.000788127 3 6 0.007912912 0.001923812 -0.006463298 4 6 -0.007157430 0.000786072 0.011527224 5 6 0.007072457 -0.000940687 -0.011444977 6 6 -0.007836532 -0.001758836 0.006396703 7 1 -0.000108991 0.002650893 -0.000861718 8 1 0.000643700 -0.001409086 0.001337987 9 1 0.001914274 -0.001424790 -0.001283325 10 1 -0.000315323 -0.000238284 0.000885652 11 1 0.000316513 0.000228978 -0.000887514 12 1 -0.001878213 0.001422748 0.001276409 13 1 -0.000274287 0.000076072 -0.000437029 14 1 0.000273730 -0.000079310 0.000439615 15 1 -0.000637791 0.001430020 -0.001330430 16 1 0.000099754 -0.002669868 0.000868632 ------------------------------------------------------------------- Cartesian Forces: Max 0.012645350 RMS 0.004445734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014716911 RMS 0.003163482 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= -1.16D-02 DEPred=-1.02D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 3.19D-01 DXNew= 8.4853D-01 9.5792D-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 --- 0.02103 0.02150 0.02150 0.02153 0.02153 Eigenvalues --- 0.02154 0.02156 0.02156 0.02158 0.05490 Eigenvalues --- 0.05490 0.06635 0.06647 0.09829 0.09850 Eigenvalues --- 0.13054 0.13065 0.15284 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16053 0.21906 0.21980 Eigenvalues --- 0.22001 0.22256 0.33722 0.33871 0.36853 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.37381 0.39218 0.46411 0.46464 Eigenvalues --- 0.46500 0.57500 RFO step: Lambda=-1.80848293D-03 EMin= 2.10263532D-02 Quartic linear search produced a step of 0.00139. Iteration 1 RMS(Cart)= 0.02546836 RMS(Int)= 0.00016519 Iteration 2 RMS(Cart)= 0.00017158 RMS(Int)= 0.00001961 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89405 0.01145 0.00015 0.03394 0.03409 2.92814 R2 2.83805 0.00567 0.00012 0.01955 0.01967 2.85772 R3 2.05461 -0.00116 0.00001 -0.00195 -0.00193 2.05268 R4 2.05424 -0.00134 0.00001 -0.00247 -0.00246 2.05178 R5 2.83835 0.00569 0.00012 0.01961 0.01973 2.85808 R6 2.05412 -0.00133 0.00001 -0.00245 -0.00244 2.05167 R7 2.05465 -0.00116 0.00001 -0.00194 -0.00193 2.05272 R8 2.46854 0.01472 -0.00010 0.02523 0.02513 2.49367 R9 2.02991 0.00202 -0.00003 0.00412 0.00409 2.03401 R10 2.02706 0.00062 0.00000 0.00184 0.00184 2.02891 R11 2.03253 -0.00024 0.00001 -0.00020 -0.00019 2.03234 R12 2.46867 0.01461 -0.00010 0.02500 0.02490 2.49357 R13 2.02707 0.00062 0.00000 0.00184 0.00185 2.02891 R14 2.03249 -0.00024 0.00001 -0.00020 -0.00019 2.03229 R15 2.03002 0.00201 -0.00003 0.00408 0.00405 2.03407 A1 1.94109 0.00230 -0.00013 0.00170 0.00157 1.94265 A2 1.91879 -0.00134 0.00003 -0.00627 -0.00624 1.91255 A3 1.89591 -0.00087 0.00001 -0.00443 -0.00442 1.89149 A4 1.92374 -0.00056 0.00005 0.00000 0.00004 1.92378 A5 1.92844 -0.00111 0.00005 -0.00501 -0.00497 1.92348 A6 1.85372 0.00151 0.00000 0.01440 0.01441 1.86812 A7 1.94109 0.00231 -0.00013 0.00174 0.00161 1.94269 A8 1.89589 -0.00087 0.00001 -0.00446 -0.00445 1.89144 A9 1.91871 -0.00134 0.00003 -0.00622 -0.00619 1.91252 A10 1.92862 -0.00112 0.00005 -0.00514 -0.00510 1.92352 A11 1.92375 -0.00056 0.00005 0.00003 0.00007 1.92381 A12 1.85363 0.00151 0.00000 0.01444 0.01445 1.86807 A13 2.17644 -0.00030 0.00005 0.00180 0.00182 2.17826 A14 2.02746 -0.00107 -0.00007 -0.00980 -0.00990 2.01756 A15 2.07906 0.00136 0.00002 0.00774 0.00773 2.08679 A16 2.12510 0.00066 0.00003 0.00535 0.00537 2.13047 A17 2.12653 0.00014 0.00004 0.00240 0.00244 2.12897 A18 2.03152 -0.00080 -0.00007 -0.00769 -0.00778 2.02375 A19 2.12507 0.00066 0.00003 0.00536 0.00537 2.13045 A20 2.12651 0.00014 0.00004 0.00238 0.00241 2.12893 A21 2.03157 -0.00079 -0.00007 -0.00768 -0.00776 2.02381 A22 2.17671 -0.00027 0.00005 0.00192 0.00194 2.17865 A23 2.02711 -0.00108 -0.00007 -0.00989 -0.00998 2.01712 A24 2.07915 0.00135 0.00002 0.00770 0.00769 2.08684 D1 3.14143 0.00001 0.00000 0.00010 0.00010 3.14152 D2 -1.01553 -0.00050 -0.00002 -0.00817 -0.00818 -1.02371 D3 1.00587 0.00008 0.00001 0.00318 0.00319 1.00905 D4 -1.00615 -0.00008 -0.00001 -0.00308 -0.00309 -1.00924 D5 1.12008 -0.00058 -0.00002 -0.01135 -0.01137 1.10871 D6 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 D7 1.01541 0.00050 0.00002 0.00821 0.00822 1.02363 D8 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D9 -1.12015 0.00058 0.00002 0.01129 0.01131 -1.10884 D10 1.70033 0.00039 0.00004 0.02115 0.02121 1.72155 D11 -1.41840 0.00067 0.00007 0.03499 0.03503 -1.38337 D12 -0.43241 0.00092 0.00006 0.02795 0.02804 -0.40437 D13 2.73205 0.00120 0.00009 0.04180 0.04186 2.77390 D14 -2.47587 0.00007 0.00001 0.01331 0.01335 -2.46252 D15 0.68858 0.00036 0.00004 0.02715 0.02716 0.71575 D16 -1.68381 -0.00041 -0.00004 -0.02220 -0.02226 -1.70607 D17 1.43473 -0.00070 -0.00007 -0.03601 -0.03605 1.39868 D18 2.49229 -0.00010 -0.00001 -0.01426 -0.01430 2.47799 D19 -0.67235 -0.00038 -0.00004 -0.02807 -0.02809 -0.70044 D20 0.44883 -0.00094 -0.00006 -0.02889 -0.02898 0.41985 D21 -2.71581 -0.00122 -0.00009 -0.04271 -0.04277 -2.75858 D22 3.11371 -0.00035 -0.00004 -0.01598 -0.01605 3.09766 D23 -0.03669 -0.00013 -0.00004 -0.00696 -0.00704 -0.04373 D24 -0.00420 -0.00003 -0.00001 -0.00157 -0.00154 -0.00574 D25 3.12859 0.00020 -0.00001 0.00745 0.00748 3.13606 D26 -3.11425 0.00035 0.00003 0.01605 0.01612 -3.09813 D27 0.00385 0.00003 0.00001 0.00161 0.00157 0.00542 D28 0.03605 0.00013 0.00004 0.00709 0.00717 0.04322 D29 -3.12904 -0.00020 0.00001 -0.00735 -0.00737 -3.13641 Item Value Threshold Converged? Maximum Force 0.014717 0.000450 NO RMS Force 0.003163 0.000300 NO Maximum Displacement 0.072595 0.001800 NO RMS Displacement 0.025503 0.001200 NO Predicted change in Energy=-9.185015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585224 0.083548 -0.751111 2 6 0 1.734909 1.491264 -0.121110 3 6 0 2.440765 1.423304 1.214777 4 6 0 1.835049 1.414178 2.387107 5 6 0 1.483713 0.144020 -3.259766 6 6 0 0.879365 0.151548 -2.086780 7 1 0 2.565634 -0.369478 -0.867135 8 1 0 2.294801 2.116580 -0.809763 9 1 0 3.513320 1.344572 1.170547 10 1 0 2.378442 1.324952 3.308784 11 1 0 0.940417 0.233631 -4.181467 12 1 0 -0.192009 0.245079 -2.041880 13 1 0 2.551046 0.047881 -3.349954 14 1 0 0.766418 1.495556 2.476766 15 1 0 1.025321 -0.541841 -0.062447 16 1 0 0.754474 1.944322 -0.005203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549507 0.000000 3 C 2.528164 1.512431 0.000000 4 C 3.417806 2.511399 1.319596 0.000000 5 C 2.511436 3.424810 4.751216 5.798612 0.000000 6 C 1.512241 2.527975 3.867249 4.745865 1.319541 7 H 1.086231 2.170027 2.750276 3.782231 2.675614 8 H 2.154102 1.085699 2.144925 3.305257 3.248286 9 H 3.000084 2.202871 1.076350 2.073996 5.018794 10 H 4.318915 3.493704 2.097242 1.073651 6.733572 11 H 3.493658 4.324275 5.725890 6.733515 1.073655 12 H 2.202438 2.992549 4.350349 5.009160 2.074006 13 H 2.772737 3.629720 4.768723 5.940815 1.075442 14 H 3.617098 2.772536 2.097922 1.075469 5.937083 15 H 1.085754 2.154176 2.737988 3.237589 3.302026 16 H 2.170024 1.086254 2.145551 2.678030 3.790126 6 7 8 9 10 6 C 0.000000 7 H 2.145345 0.000000 8 H 2.737806 2.501424 0.000000 9 H 4.355595 2.826345 2.449982 0.000000 10 H 5.721558 4.510481 4.194771 2.420825 0.000000 11 H 2.097183 3.740303 4.092461 6.041363 7.704723 12 H 1.076386 3.059787 3.347364 5.025737 6.033486 13 H 2.097826 2.517695 3.285992 4.800240 6.782293 14 H 4.758684 4.230509 3.677350 3.045403 1.822082 15 H 2.144765 1.746367 3.039287 3.356928 4.084244 16 H 2.750018 3.062172 1.746309 3.058319 3.742112 11 12 13 14 15 11 H 0.000000 12 H 2.420816 0.000000 13 H 1.822098 3.045373 0.000000 14 H 6.778997 4.785440 6.263492 0.000000 15 H 4.192242 2.453425 3.671963 3.265826 0.000000 16 H 4.516882 2.816258 4.243998 2.522242 2.501528 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 -0.496972 -0.189212 -0.559784 2 6 0 0.498651 0.191212 0.564930 3 6 0 1.861758 0.526614 0.001998 4 6 0 2.880819 -0.309973 -0.052496 5 6 0 -2.884169 0.306253 0.042806 6 6 0 -1.859862 -0.524655 0.003141 7 1 0 -0.574889 0.629588 -1.269287 8 1 0 0.095945 1.042728 1.104827 9 1 0 1.965616 1.517364 -0.405625 10 1 0 3.818835 -0.037440 -0.498118 11 1 0 -3.822091 0.033922 0.488758 12 1 0 -1.958979 -1.510411 0.423934 13 1 0 -2.829471 1.297879 -0.369821 14 1 0 2.821505 -1.306724 0.347006 15 1 0 -0.094277 -1.040761 -1.099748 16 1 0 0.576461 -0.627575 1.274496 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3448243 1.4172988 1.3901577 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 213.7000895728 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) = -231.691469101 A.U. after 10 cycles Convg = 0.9608D-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 0.001128705 -0.004679973 -0.001090276 2 6 -0.001119218 0.004668040 0.001083995 3 6 -0.001644118 -0.000648525 0.003050792 4 6 0.000883415 0.000481411 -0.003546404 5 6 -0.000860465 -0.000417115 0.003502714 6 6 0.001611262 0.000614046 -0.003005335 7 1 -0.000309948 0.001678584 -0.000504136 8 1 0.000046413 -0.000642054 0.000757725 9 1 0.000077702 -0.000914543 0.000205725 10 1 0.000538002 0.000420420 -0.000533752 11 1 -0.000539586 -0.000409838 0.000536734 12 1 -0.000072754 0.000875544 -0.000215642 13 1 -0.000277477 0.000000716 0.000717177 14 1 0.000284111 0.000010452 -0.000722437 15 1 -0.000052074 0.000666248 -0.000749902 16 1 0.000306029 -0.001703413 0.000513021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004679973 RMS 0.001531688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005055802 RMS 0.001054268 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= -8.68D-04 DEPred=-9.19D-04 R= 9.45D-01 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.4270D+00 3.8050D-01 Trust test= 9.45D-01 RLast= 1.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01677 0.02149 0.02151 0.02153 0.02153 Eigenvalues --- 0.02155 0.02157 0.02158 0.02214 0.05516 Eigenvalues --- 0.05517 0.06272 0.06673 0.09747 0.09830 Eigenvalues --- 0.13042 0.13043 0.15851 0.15994 0.16000 Eigenvalues --- 0.16000 0.16030 0.16124 0.21942 0.22002 Eigenvalues --- 0.22058 0.22530 0.33690 0.33722 0.34952 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.40710 0.46412 0.46498 Eigenvalues --- 0.47250 0.72527 RFO step: Lambda=-3.97452437D-04 EMin= 1.67664292D-02 Quartic linear search produced a step of -0.02854. Iteration 1 RMS(Cart)= 0.01788535 RMS(Int)= 0.00014677 Iteration 2 RMS(Cart)= 0.00018562 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92814 0.00179 -0.00097 0.01458 0.01360 2.94175 R2 2.85772 -0.00126 -0.00056 0.00385 0.00329 2.86101 R3 2.05268 -0.00093 0.00006 -0.00289 -0.00284 2.04984 R4 2.05178 -0.00083 0.00007 -0.00286 -0.00279 2.04899 R5 2.85808 -0.00127 -0.00056 0.00385 0.00329 2.86137 R6 2.05167 -0.00083 0.00007 -0.00283 -0.00276 2.04891 R7 2.05272 -0.00093 0.00006 -0.00291 -0.00285 2.04987 R8 2.49367 -0.00506 -0.00072 -0.00516 -0.00587 2.48780 R9 2.03401 0.00014 -0.00012 0.00120 0.00108 2.03509 R10 2.02891 -0.00022 -0.00005 -0.00005 -0.00010 2.02881 R11 2.03234 -0.00034 0.00001 -0.00082 -0.00082 2.03153 R12 2.49357 -0.00499 -0.00071 -0.00507 -0.00578 2.48779 R13 2.02891 -0.00022 -0.00005 -0.00005 -0.00010 2.02881 R14 2.03229 -0.00034 0.00001 -0.00081 -0.00080 2.03149 R15 2.03407 0.00014 -0.00012 0.00120 0.00108 2.03516 A1 1.94265 -0.00022 -0.00004 -0.00373 -0.00379 1.93886 A2 1.91255 -0.00022 0.00018 -0.00382 -0.00365 1.90890 A3 1.89149 -0.00014 0.00013 -0.00281 -0.00270 1.88879 A4 1.92378 0.00006 0.00000 0.00020 0.00018 1.92396 A5 1.92348 -0.00003 0.00014 -0.00186 -0.00174 1.92174 A6 1.86812 0.00058 -0.00041 0.01258 0.01217 1.88030 A7 1.94269 -0.00023 -0.00005 -0.00373 -0.00379 1.93890 A8 1.89144 -0.00013 0.00013 -0.00278 -0.00266 1.88878 A9 1.91252 -0.00022 0.00018 -0.00379 -0.00362 1.90890 A10 1.92352 -0.00004 0.00015 -0.00194 -0.00181 1.92171 A11 1.92381 0.00006 0.00000 0.00018 0.00016 1.92398 A12 1.86807 0.00058 -0.00041 0.01262 0.01221 1.88028 A13 2.17826 -0.00133 -0.00005 -0.00502 -0.00507 2.17319 A14 2.01756 0.00090 0.00028 0.00093 0.00121 2.01877 A15 2.08679 0.00044 -0.00022 0.00419 0.00396 2.09075 A16 2.13047 -0.00050 -0.00015 -0.00134 -0.00153 2.12894 A17 2.12897 -0.00046 -0.00007 -0.00158 -0.00168 2.12729 A18 2.02375 0.00096 0.00022 0.00293 0.00312 2.02687 A19 2.13045 -0.00050 -0.00015 -0.00134 -0.00152 2.12893 A20 2.12893 -0.00046 -0.00007 -0.00155 -0.00165 2.12728 A21 2.02381 0.00095 0.00022 0.00290 0.00309 2.02690 A22 2.17865 -0.00134 -0.00006 -0.00502 -0.00507 2.17358 A23 2.01712 0.00090 0.00028 0.00094 0.00122 2.01835 A24 2.08684 0.00044 -0.00022 0.00417 0.00395 2.09079 D1 3.14152 0.00000 0.00000 0.00005 0.00004 3.14157 D2 -1.02371 -0.00027 0.00023 -0.00653 -0.00630 -1.03001 D3 1.00905 0.00023 -0.00009 0.00490 0.00480 1.01385 D4 -1.00924 -0.00022 0.00009 -0.00480 -0.00471 -1.01394 D5 1.10871 -0.00050 0.00032 -0.01138 -0.01105 1.09766 D6 3.14148 0.00000 0.00000 0.00005 0.00005 3.14152 D7 1.02363 0.00027 -0.00023 0.00655 0.00631 1.02994 D8 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14155 D9 -1.10884 0.00050 -0.00032 0.01140 0.01107 -1.09778 D10 1.72155 0.00059 -0.00061 0.03341 0.03280 1.75434 D11 -1.38337 0.00044 -0.00100 0.03027 0.02927 -1.35410 D12 -0.40437 0.00098 -0.00080 0.04064 0.03983 -0.36453 D13 2.77390 0.00083 -0.00119 0.03750 0.03631 2.81021 D14 -2.46252 0.00025 -0.00038 0.02619 0.02581 -2.43671 D15 0.71575 0.00010 -0.00078 0.02305 0.02228 0.73803 D16 -1.70607 -0.00061 0.00064 -0.03465 -0.03401 -1.74008 D17 1.39868 -0.00047 0.00103 -0.03160 -0.03057 1.36811 D18 2.47799 -0.00027 0.00041 -0.02742 -0.02701 2.45098 D19 -0.70044 -0.00013 0.00080 -0.02437 -0.02357 -0.72401 D20 0.41985 -0.00100 0.00083 -0.04185 -0.04103 0.37882 D21 -2.75858 -0.00085 0.00122 -0.03880 -0.03758 -2.79616 D22 3.09766 0.00045 0.00046 0.01603 0.01649 3.11415 D23 -0.04373 0.00008 0.00020 0.00157 0.00177 -0.04195 D24 -0.00574 0.00029 0.00004 0.01294 0.01298 0.00724 D25 3.13606 -0.00008 -0.00021 -0.00152 -0.00174 3.13433 D26 -3.09813 -0.00046 -0.00046 -0.01604 -0.01650 -3.11463 D27 0.00542 -0.00029 -0.00004 -0.01286 -0.01290 -0.00748 D28 0.04322 -0.00008 -0.00020 -0.00168 -0.00188 0.04134 D29 -3.13641 0.00008 0.00021 0.00151 0.00172 -3.13469 Item Value Threshold Converged? Maximum Force 0.005056 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.048695 0.001800 NO RMS Displacement 0.017896 0.001200 NO Predicted change in Energy=-2.036967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593268 0.082341 -0.759529 2 6 0 1.726904 1.491986 -0.112710 3 6 0 2.439348 1.414132 1.221108 4 6 0 1.835337 1.419391 2.390843 5 6 0 1.483373 0.139615 -3.263501 6 6 0 0.880874 0.160233 -2.093160 7 1 0 2.579819 -0.350541 -0.885891 8 1 0 2.281225 2.126788 -0.794855 9 1 0 3.510948 1.318804 1.172686 10 1 0 2.380000 1.337421 3.312384 11 1 0 0.938623 0.221858 -4.184969 12 1 0 -0.189445 0.269104 -2.044152 13 1 0 2.548753 0.026313 -3.351773 14 1 0 0.768557 1.519277 2.478638 15 1 0 1.038963 -0.552509 -0.077345 16 1 0 0.740343 1.924901 0.013589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556706 0.000000 3 C 2.532281 1.514170 0.000000 4 C 3.430911 2.506952 1.316487 0.000000 5 C 2.507037 3.437397 4.759202 5.808039 0.000000 6 C 1.513982 2.532096 3.871108 4.754236 1.316484 7 H 1.084729 2.172597 2.751954 3.797881 2.663734 8 H 2.157382 1.084236 2.144059 3.293615 3.267971 9 H 2.989949 2.205686 1.076921 2.074054 5.018098 10 H 4.332972 3.490228 2.093523 1.073599 6.743956 11 H 3.490223 4.337960 5.735797 6.743848 1.073601 12 H 2.205267 2.983001 4.345523 5.009200 2.074102 13 H 2.763298 3.648995 4.780090 5.952081 1.075018 14 H 3.637398 2.763016 2.093796 1.075037 5.948663 15 H 1.084280 2.157423 2.741302 3.257999 3.290612 16 H 2.172607 1.084744 2.146068 2.665688 3.805083 6 7 8 9 10 6 C 0.000000 7 H 2.145881 0.000000 8 H 2.741152 2.496919 0.000000 9 H 4.350325 2.809173 2.456883 0.000000 10 H 5.731758 4.529310 4.183571 2.420268 0.000000 11 H 2.093513 3.728952 4.113904 6.043560 7.715720 12 H 1.076958 3.065021 3.334058 5.014262 6.036209 13 H 2.093767 2.494706 3.319849 4.802820 6.794002 14 H 4.770844 4.254050 3.656910 3.044078 1.823445 15 H 2.143945 1.751792 3.039189 3.342918 4.106152 16 H 2.751762 3.061107 1.751759 3.063840 3.730369 11 12 13 14 15 11 H 0.000000 12 H 2.420303 0.000000 13 H 1.823450 3.044101 0.000000 14 H 6.790867 4.789189 6.276283 0.000000 15 H 4.181182 2.460155 3.651900 3.301283 0.000000 16 H 4.535147 2.800083 4.266222 2.498358 2.496999 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 -0.504268 -0.148822 -0.570623 2 6 0 0.505828 0.150454 0.575445 3 6 0 1.864745 0.522396 0.020724 4 6 0 2.886011 -0.303667 -0.067450 5 6 0 -2.889137 0.300608 0.058378 6 6 0 -1.862987 -0.520747 -0.015920 7 1 0 -0.586804 0.720828 -1.213691 8 1 0 0.110676 0.965539 1.171313 9 1 0 1.959055 1.530788 -0.345349 10 1 0 3.825524 -0.003068 -0.491206 11 1 0 -3.828522 -0.000027 0.482397 12 1 0 -1.952950 -1.525050 0.362391 13 1 0 -2.838481 1.307721 -0.314210 14 1 0 2.831126 -1.314977 0.293026 15 1 0 -0.109088 -0.963910 -1.166549 16 1 0 0.588313 -0.719183 1.218560 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4542730 1.4112407 1.3867839 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 213.6238950655 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) = -231.691747061 A.U. after 11 cycles Convg = 0.2716D-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 -0.000494539 0.000779210 -0.001449138 2 6 0.000533638 -0.000768717 0.001452767 3 6 -0.001037128 -0.000380743 -0.001581188 4 6 0.000225309 0.001469792 0.000129010 5 6 -0.000239000 -0.001433370 -0.000109661 6 6 0.001022457 0.000379580 0.001564921 7 1 -0.000014847 0.000543586 -0.000235407 8 1 -0.000288010 0.000351898 0.000032838 9 1 -0.000400869 -0.000644816 0.000186178 10 1 0.000121480 -0.000325124 -0.000251592 11 1 -0.000117985 0.000325946 0.000250524 12 1 0.000404760 0.000600000 -0.000199236 13 1 -0.000040852 0.000164234 0.000312201 14 1 0.000043914 -0.000162290 -0.000314310 15 1 0.000272940 -0.000330874 -0.000030012 16 1 0.000008732 -0.000568313 0.000242105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581188 RMS 0.000654609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002104257 RMS 0.000468354 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= -2.78D-04 DEPred=-2.04D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.4270D+00 3.6163D-01 Trust test= 1.36D+00 RLast= 1.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.02149 0.02152 0.02153 0.02153 Eigenvalues --- 0.02157 0.02158 0.02168 0.02503 0.05563 Eigenvalues --- 0.05567 0.06699 0.06984 0.09774 0.09800 Eigenvalues --- 0.13006 0.13138 0.15757 0.15980 0.15995 Eigenvalues --- 0.16000 0.16000 0.16112 0.21952 0.21966 Eigenvalues --- 0.22002 0.22989 0.33722 0.33978 0.37170 Eigenvalues --- 0.37212 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37239 0.38337 0.44341 0.46412 0.46498 Eigenvalues --- 0.48356 0.72083 RFO step: Lambda=-2.96364103D-04 EMin= 6.64243920D-03 Quartic linear search produced a step of 0.62954. Iteration 1 RMS(Cart)= 0.03348307 RMS(Int)= 0.00045931 Iteration 2 RMS(Cart)= 0.00056472 RMS(Int)= 0.00002587 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94175 -0.00104 0.00856 0.00613 0.01470 2.95645 R2 2.86101 -0.00208 0.00207 -0.00166 0.00042 2.86143 R3 2.04984 -0.00020 -0.00179 -0.00128 -0.00307 2.04677 R4 2.04899 0.00004 -0.00175 -0.00035 -0.00210 2.04689 R5 2.86137 -0.00210 0.00207 -0.00170 0.00036 2.86173 R6 2.04891 0.00004 -0.00174 -0.00033 -0.00207 2.04684 R7 2.04987 -0.00021 -0.00180 -0.00130 -0.00310 2.04677 R8 2.48780 -0.00056 -0.00370 0.00127 -0.00243 2.48537 R9 2.03509 -0.00035 0.00068 -0.00110 -0.00042 2.03466 R10 2.02881 -0.00013 -0.00006 -0.00017 -0.00023 2.02857 R11 2.03153 -0.00008 -0.00051 -0.00042 -0.00093 2.03059 R12 2.48779 -0.00057 -0.00364 0.00122 -0.00242 2.48538 R13 2.02881 -0.00013 -0.00006 -0.00018 -0.00024 2.02857 R14 2.03149 -0.00008 -0.00050 -0.00041 -0.00092 2.03057 R15 2.03516 -0.00035 0.00068 -0.00111 -0.00043 2.03473 A1 1.93886 -0.00002 -0.00239 -0.00149 -0.00391 1.93496 A2 1.90890 0.00010 -0.00230 -0.00033 -0.00264 1.90626 A3 1.88879 -0.00011 -0.00170 -0.00193 -0.00364 1.88514 A4 1.92396 -0.00015 0.00011 -0.00198 -0.00190 1.92207 A5 1.92174 0.00014 -0.00109 0.00149 0.00037 1.92210 A6 1.88030 0.00004 0.00766 0.00443 0.01210 1.89240 A7 1.93890 -0.00003 -0.00239 -0.00160 -0.00402 1.93488 A8 1.88878 -0.00011 -0.00168 -0.00190 -0.00359 1.88519 A9 1.90890 0.00011 -0.00228 -0.00032 -0.00261 1.90629 A10 1.92171 0.00015 -0.00114 0.00155 0.00038 1.92210 A11 1.92398 -0.00015 0.00010 -0.00200 -0.00192 1.92206 A12 1.88028 0.00004 0.00769 0.00445 0.01215 1.89243 A13 2.17319 -0.00006 -0.00319 0.00011 -0.00309 2.17010 A14 2.01877 0.00021 0.00076 -0.00019 0.00057 2.01933 A15 2.09075 -0.00014 0.00250 0.00011 0.00260 2.09336 A16 2.12894 -0.00013 -0.00096 -0.00006 -0.00111 2.12783 A17 2.12729 -0.00024 -0.00106 -0.00178 -0.00292 2.12438 A18 2.02687 0.00037 0.00196 0.00221 0.00409 2.03096 A19 2.12893 -0.00013 -0.00096 -0.00009 -0.00112 2.12780 A20 2.12728 -0.00024 -0.00104 -0.00177 -0.00289 2.12439 A21 2.02690 0.00037 0.00194 0.00221 0.00407 2.03097 A22 2.17358 -0.00008 -0.00319 0.00004 -0.00315 2.17043 A23 2.01835 0.00023 0.00077 -0.00008 0.00069 2.01904 A24 2.09079 -0.00015 0.00249 0.00006 0.00255 2.09334 D1 3.14157 0.00000 0.00003 0.00000 0.00003 -3.14159 D2 -1.03001 0.00010 -0.00396 -0.00030 -0.00425 -1.03426 D3 1.01385 0.00014 0.00302 0.00377 0.00678 1.02063 D4 -1.01394 -0.00013 -0.00296 -0.00369 -0.00664 -1.02058 D5 1.09766 -0.00004 -0.00695 -0.00399 -0.01092 1.08674 D6 3.14152 0.00000 0.00003 0.00008 0.00011 -3.14155 D7 1.02994 -0.00010 0.00397 0.00034 0.00430 1.03424 D8 3.14155 0.00000 -0.00002 0.00004 0.00002 3.14157 D9 -1.09778 0.00004 0.00697 0.00411 0.01106 -1.08672 D10 1.75434 0.00052 0.02065 0.04368 0.06432 1.81867 D11 -1.35410 0.00048 0.01843 0.04264 0.06106 -1.29304 D12 -0.36453 0.00051 0.02508 0.04643 0.07151 -0.29303 D13 2.81021 0.00046 0.02286 0.04539 0.06825 2.87845 D14 -2.43671 0.00047 0.01625 0.04127 0.05752 -2.37920 D15 0.73803 0.00042 0.01403 0.04023 0.05426 0.79228 D16 -1.74008 -0.00054 -0.02141 -0.04550 -0.06691 -1.80699 D17 1.36811 -0.00050 -0.01924 -0.04460 -0.06385 1.30427 D18 2.45098 -0.00049 -0.01701 -0.04311 -0.06011 2.39087 D19 -0.72401 -0.00044 -0.01484 -0.04220 -0.05704 -0.78105 D20 0.37882 -0.00053 -0.02583 -0.04832 -0.07415 0.30468 D21 -2.79616 -0.00049 -0.02366 -0.04742 -0.07108 -2.86724 D22 3.11415 -0.00025 0.01038 -0.02035 -0.00997 3.10418 D23 -0.04195 0.00017 0.00112 0.01067 0.01179 -0.03017 D24 0.00724 -0.00030 0.00817 -0.02128 -0.01311 -0.00587 D25 3.13433 0.00012 -0.00109 0.00974 0.00864 -3.14022 D26 -3.11463 0.00025 -0.01039 0.02010 0.00971 -3.10493 D27 -0.00748 0.00030 -0.00812 0.02118 0.01306 0.00558 D28 0.04134 -0.00017 -0.00119 -0.01067 -0.01186 0.02948 D29 -3.13469 -0.00012 0.00108 -0.00959 -0.00851 3.13999 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.095591 0.001800 NO RMS Displacement 0.033474 0.001200 NO Predicted change in Energy=-2.023211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609169 0.082623 -0.773096 2 6 0 1.710998 1.490846 -0.099192 3 6 0 2.432272 1.401989 1.229403 4 6 0 1.836338 1.441645 2.401174 5 6 0 1.482291 0.119074 -3.273673 6 6 0 0.887989 0.171359 -2.101566 7 1 0 2.605589 -0.317205 -0.915933 8 1 0 2.249618 2.146274 -0.772611 9 1 0 3.499509 1.271027 1.173449 10 1 0 2.383000 1.341378 3.319571 11 1 0 0.935620 0.219116 -4.192089 12 1 0 -0.177889 0.313102 -2.045345 13 1 0 2.544051 -0.019859 -3.363028 14 1 0 0.773193 1.569862 2.490220 15 1 0 1.070553 -0.572794 -0.099619 16 1 0 0.714587 1.890678 0.043700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564484 0.000000 3 C 2.535395 1.514363 0.000000 4 C 3.460424 2.503989 1.315203 0.000000 5 C 2.504059 3.465746 4.777659 5.837673 0.000000 6 C 1.514202 2.535329 3.872288 4.773642 1.315205 7 H 1.083105 2.176329 2.754656 3.832557 2.647844 8 H 2.160748 1.083139 2.143684 3.277226 3.309628 9 H 2.962217 2.206061 1.076697 2.074261 5.017276 10 H 4.351230 3.487387 2.091628 1.073474 6.765809 11 H 3.487380 4.355493 5.747324 6.765869 1.073474 12 H 2.205746 2.956770 4.326961 5.010214 2.074280 13 H 2.755405 3.691725 4.808801 5.988562 1.074533 14 H 3.682386 2.755137 2.090547 1.074544 5.985822 15 H 1.083166 2.160737 2.742326 3.301266 3.274573 16 H 2.176349 1.083106 2.143630 2.649082 3.838347 6 7 8 9 10 6 C 0.000000 7 H 2.143495 0.000000 8 H 2.742343 2.493187 0.000000 9 H 4.330708 2.772560 2.472940 0.000000 10 H 5.743930 4.554112 4.172722 2.420203 0.000000 11 H 2.091611 3.716132 4.139246 6.038961 7.731716 12 H 1.076730 3.069301 3.297448 4.980112 6.033061 13 H 2.090548 2.465862 3.389555 4.812371 6.821733 14 H 4.801405 4.303553 3.627417 3.042365 1.825241 15 H 2.143568 1.757279 3.039152 3.304574 4.132486 16 H 2.754685 3.061295 1.757274 3.068565 3.717078 11 12 13 14 15 11 H 0.000000 12 H 2.420175 0.000000 13 H 1.825240 3.042386 0.000000 14 H 6.819396 4.801599 6.318518 0.000000 15 H 4.170568 2.475736 3.623089 3.374414 0.000000 16 H 4.559044 2.765749 4.313106 2.468161 2.493180 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 -0.516153 -0.064744 -0.581474 2 6 0 0.517461 0.065732 0.585672 3 6 0 1.867270 0.511234 0.063331 4 6 0 2.902362 -0.285165 -0.091879 5 6 0 -2.904902 0.283270 0.084168 6 6 0 -1.865862 -0.510190 -0.059294 7 1 0 -0.607867 0.889849 -1.084920 8 1 0 0.133902 0.790539 1.293293 9 1 0 1.940941 1.548695 -0.215098 10 1 0 3.832323 0.065378 -0.497638 11 1 0 -3.834942 -0.067304 0.489716 12 1 0 -1.936187 -1.545172 0.229175 13 1 0 -2.865976 1.320744 -0.192873 14 1 0 2.860064 -1.325130 0.175197 15 1 0 -0.132537 -0.789556 -1.289100 16 1 0 0.609229 -0.888862 1.089107 --------------------------------------------------------------------- Rotational constants (GHZ): 14.7159145 1.3980548 1.3783590 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 213.4320041325 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) = -231.692004224 A.U. after 12 cycles Convg = 0.3459D-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 -0.002120558 0.005736480 -0.001029204 2 6 0.002169106 -0.005714797 0.001049238 3 6 -0.001177228 0.000303769 -0.003517256 4 6 0.000023021 -0.000510615 0.001291244 5 6 -0.000016538 0.000522478 -0.001284364 6 6 0.001155627 -0.000298397 0.003485930 7 1 0.000543484 -0.000555540 0.000252071 8 1 -0.000586108 0.001287034 -0.000435720 9 1 -0.000238878 -0.000529373 0.000143373 10 1 -0.000087319 0.000438769 0.000039984 11 1 0.000083171 -0.000433407 -0.000038267 12 1 0.000243793 0.000491042 -0.000151185 13 1 0.000133729 -0.000365408 -0.000219447 14 1 -0.000138818 0.000365533 0.000222694 15 1 0.000568533 -0.001270760 0.000441037 16 1 -0.000555018 0.000533193 -0.000250130 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736480 RMS 0.001550074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004110204 RMS 0.000779555 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.57D-04 DEPred=-2.02D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 2.28D-01 DXNew= 1.4270D+00 6.8350D-01 Trust test= 1.27D+00 RLast= 2.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.02151 0.02151 0.02153 0.02156 Eigenvalues --- 0.02158 0.02164 0.02178 0.03131 0.05612 Eigenvalues --- 0.05614 0.06725 0.07735 0.09717 0.09859 Eigenvalues --- 0.12968 0.13086 0.15659 0.15996 0.16000 Eigenvalues --- 0.16000 0.16039 0.16179 0.21950 0.21990 Eigenvalues --- 0.22001 0.23690 0.33722 0.34003 0.37180 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37239 0.39120 0.45843 0.46412 0.46498 Eigenvalues --- 0.54772 0.79983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.07494337D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43849 -0.43849 Iteration 1 RMS(Cart)= 0.05233547 RMS(Int)= 0.00101081 Iteration 2 RMS(Cart)= 0.00134094 RMS(Int)= 0.00005634 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00005634 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95645 -0.00411 0.00645 0.00407 0.01051 2.96696 R2 2.86143 -0.00234 0.00018 -0.00271 -0.00252 2.85890 R3 2.04677 0.00067 -0.00135 -0.00042 -0.00177 2.04501 R4 2.04689 0.00076 -0.00092 0.00019 -0.00073 2.04616 R5 2.86173 -0.00237 0.00016 -0.00280 -0.00264 2.85909 R6 2.04684 0.00076 -0.00091 0.00021 -0.00070 2.04613 R7 2.04677 0.00067 -0.00136 -0.00043 -0.00178 2.04499 R8 2.48537 0.00149 -0.00106 0.00285 0.00179 2.48716 R9 2.03466 -0.00018 -0.00019 0.00042 0.00024 2.03490 R10 2.02857 -0.00005 -0.00010 -0.00013 -0.00024 2.02834 R11 2.03059 0.00020 -0.00041 -0.00020 -0.00061 2.02999 R12 2.48538 0.00148 -0.00106 0.00286 0.00180 2.48718 R13 2.02857 -0.00005 -0.00010 -0.00013 -0.00024 2.02833 R14 2.03057 0.00020 -0.00040 -0.00019 -0.00059 2.02998 R15 2.03473 -0.00018 -0.00019 0.00040 0.00021 2.03494 A1 1.93496 0.00002 -0.00171 -0.00061 -0.00234 1.93262 A2 1.90626 0.00020 -0.00116 -0.00157 -0.00274 1.90352 A3 1.88514 0.00015 -0.00160 -0.00072 -0.00232 1.88282 A4 1.92207 -0.00003 -0.00083 -0.00069 -0.00154 1.92053 A5 1.92210 0.00017 0.00016 0.00121 0.00135 1.92346 A6 1.89240 -0.00052 0.00531 0.00243 0.00774 1.90014 A7 1.93488 0.00001 -0.00176 -0.00071 -0.00249 1.93240 A8 1.88519 0.00015 -0.00157 -0.00068 -0.00226 1.88293 A9 1.90629 0.00020 -0.00114 -0.00157 -0.00273 1.90356 A10 1.92210 0.00018 0.00017 0.00122 0.00137 1.92347 A11 1.92206 -0.00002 -0.00084 -0.00066 -0.00152 1.92053 A12 1.89243 -0.00052 0.00533 0.00247 0.00779 1.90022 A13 2.17010 0.00084 -0.00135 0.00113 -0.00023 2.16987 A14 2.01933 -0.00028 0.00025 -0.00078 -0.00054 2.01879 A15 2.09336 -0.00055 0.00114 -0.00020 0.00093 2.09428 A16 2.12783 0.00005 -0.00049 -0.00030 -0.00098 2.12685 A17 2.12438 0.00018 -0.00128 -0.00059 -0.00206 2.12231 A18 2.03096 -0.00022 0.00179 0.00116 0.00276 2.03371 A19 2.12780 0.00005 -0.00049 -0.00030 -0.00098 2.12682 A20 2.12439 0.00017 -0.00127 -0.00058 -0.00203 2.12236 A21 2.03097 -0.00022 0.00179 0.00114 0.00274 2.03371 A22 2.17043 0.00083 -0.00138 0.00106 -0.00033 2.17010 A23 2.01904 -0.00027 0.00030 -0.00068 -0.00038 2.01865 A24 2.09334 -0.00055 0.00112 -0.00024 0.00087 2.09421 D1 -3.14159 0.00000 0.00001 0.00007 0.00008 -3.14151 D2 -1.03426 0.00032 -0.00187 0.00070 -0.00116 -1.03543 D3 1.02063 -0.00011 0.00297 0.00239 0.00536 1.02599 D4 -1.02058 0.00011 -0.00291 -0.00222 -0.00512 -1.02571 D5 1.08674 0.00043 -0.00479 -0.00159 -0.00637 1.08037 D6 -3.14155 0.00000 0.00005 0.00010 0.00015 -3.14139 D7 1.03424 -0.00032 0.00189 -0.00058 0.00130 1.03554 D8 3.14157 0.00000 0.00001 0.00004 0.00005 -3.14156 D9 -1.08672 -0.00043 0.00485 0.00174 0.00657 -1.08015 D10 1.81867 0.00036 0.02821 0.06229 0.09050 1.90917 D11 -1.29304 0.00030 0.02678 0.05670 0.08349 -1.20955 D12 -0.29303 0.00012 0.03135 0.06512 0.09647 -0.19656 D13 2.87845 0.00005 0.02993 0.05953 0.08946 2.96791 D14 -2.37920 0.00067 0.02522 0.06178 0.08700 -2.29220 D15 0.79228 0.00061 0.02379 0.05620 0.07999 0.87227 D16 -1.80699 -0.00038 -0.02934 -0.06510 -0.09444 -1.90143 D17 1.30427 -0.00032 -0.02800 -0.05955 -0.08755 1.21671 D18 2.39087 -0.00069 -0.02636 -0.06458 -0.09093 2.29994 D19 -0.78105 -0.00062 -0.02501 -0.05903 -0.08404 -0.86509 D20 0.30468 -0.00015 -0.03251 -0.06797 -0.10048 0.20419 D21 -2.86724 -0.00008 -0.03117 -0.06243 -0.09360 -2.96084 D22 3.10418 0.00040 -0.00437 0.03096 0.02660 3.13078 D23 -0.03017 -0.00027 0.00517 -0.01339 -0.00822 -0.03838 D24 -0.00587 0.00033 -0.00575 0.02521 0.01945 0.01358 D25 -3.14022 -0.00034 0.00379 -0.01915 -0.01536 3.12761 D26 -3.10493 -0.00040 0.00426 -0.03064 -0.02638 -3.13131 D27 0.00558 -0.00032 0.00573 -0.02483 -0.01910 -0.01352 D28 0.02948 0.00026 -0.00520 0.01317 0.00797 0.03744 D29 3.13999 0.00034 -0.00373 0.01897 0.01524 -3.12796 Item Value Threshold Converged? Maximum Force 0.004110 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.148080 0.001800 NO RMS Displacement 0.052262 0.001200 NO Predicted change in Energy=-1.908314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631998 0.088602 -0.795469 2 6 0 1.688015 1.483416 -0.076856 3 6 0 2.417824 1.376036 1.244094 4 6 0 1.836636 1.459565 2.422012 5 6 0 1.482230 0.103670 -3.294405 6 6 0 0.902391 0.195668 -2.116444 7 1 0 2.641381 -0.266529 -0.957094 8 1 0 2.201675 2.175001 -0.732789 9 1 0 3.477922 1.198833 1.178237 10 1 0 2.392326 1.367924 3.335734 11 1 0 0.926453 0.195000 -4.208105 12 1 0 -0.156574 0.379675 -2.050686 13 1 0 2.534200 -0.091551 -3.390288 14 1 0 0.783467 1.648222 2.517921 15 1 0 1.118294 -0.602904 -0.139467 16 1 0 0.678651 1.838485 0.084966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570048 0.000000 3 C 2.536696 1.512964 0.000000 4 C 3.503370 2.503397 1.316149 0.000000 5 C 2.503466 3.506946 4.805437 5.885702 0.000000 6 C 1.512867 2.536813 3.870791 4.802899 1.316157 7 H 1.082171 2.178540 2.755581 3.878837 2.635091 8 H 2.163682 1.082767 2.143159 3.255437 3.371927 9 H 2.921568 2.204544 1.076822 2.075760 5.018635 10 H 4.391082 3.486425 2.091811 1.073349 6.810680 11 H 3.486431 4.393997 5.774557 6.810727 1.073348 12 H 2.204378 2.918349 4.298353 5.014387 2.075739 13 H 2.753091 3.765021 4.862597 6.056021 1.074219 14 H 3.759119 2.752859 2.089939 1.074224 6.054507 15 H 1.082779 2.163616 2.742120 3.366150 3.253511 16 H 2.178561 1.082162 2.140598 2.635582 3.882715 6 7 8 9 10 6 C 0.000000 7 H 2.140515 0.000000 8 H 2.742335 2.490929 0.000000 9 H 4.300538 2.721530 2.496744 0.000000 10 H 5.772377 4.600200 4.152180 2.421137 0.000000 11 H 2.091799 3.704465 4.198144 6.044035 7.773933 12 H 1.076842 3.072796 3.243669 4.930165 6.040451 13 H 2.089970 2.441831 3.508580 4.840157 6.884008 14 H 4.858127 4.381078 3.585516 3.042498 1.826421 15 H 2.143075 1.761095 3.040148 3.248145 4.193369 16 H 2.755924 3.060929 1.761127 3.072510 3.704808 11 12 13 14 15 11 H 0.000000 12 H 2.421055 0.000000 13 H 1.826414 3.042507 0.000000 14 H 6.882712 4.833742 6.403031 0.000000 15 H 4.150574 2.498701 3.582472 3.498769 0.000000 16 H 4.603576 2.717856 4.386969 2.442633 2.490790 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 -0.532769 0.064761 -0.570974 2 6 0 0.533687 -0.064622 0.574007 3 6 0 1.869756 0.485848 0.125719 4 6 0 2.928337 -0.252856 -0.131129 5 6 0 -2.930008 0.252424 0.125711 6 6 0 -1.868918 -0.485486 -0.122977 7 1 0 -0.633674 1.107081 -0.843884 8 1 0 0.170033 0.488099 1.431119 9 1 0 1.915193 1.554197 -0.001216 10 1 0 3.855330 0.179311 -0.456694 11 1 0 -3.857077 -0.179812 0.450968 12 1 0 -1.912458 -1.553129 0.010554 13 1 0 -2.919185 1.317917 -0.010501 14 1 0 2.915602 -1.319125 -0.001264 15 1 0 -0.169036 -0.488017 -1.428029 16 1 0 0.634765 -1.106946 0.846804 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1912173 1.3789154 1.3630021 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 213.1042836984 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) = -231.692187852 A.U. after 12 cycles Convg = 0.5463D-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 -0.002902875 0.009662558 -0.000034851 2 6 0.002953551 -0.009649612 0.000050383 3 6 -0.001779484 0.000463092 -0.002186263 4 6 0.001361025 0.001963982 -0.000044130 5 6 -0.001363009 -0.001902173 0.000066823 6 6 0.001756539 -0.000480054 0.002148171 7 1 0.000888934 -0.001380612 0.000517209 8 1 -0.000660536 0.001752119 -0.000481354 9 1 -0.000261527 -0.000346440 0.000188710 10 1 -0.000394952 -0.000723283 0.000172590 11 1 0.000397067 0.000713986 -0.000176340 12 1 0.000262389 0.000320298 -0.000189871 13 1 0.000391977 0.000560547 -0.000503310 14 1 -0.000392828 -0.000577467 0.000504381 15 1 0.000643966 -0.001743713 0.000485194 16 1 -0.000900237 0.001366772 -0.000517341 ------------------------------------------------------------------- Cartesian Forces: Max 0.009662558 RMS 0.002271004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006170335 RMS 0.000988828 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.84D-04 DEPred=-1.91D-04 R= 9.62D-01 SS= 1.41D+00 RLast= 3.17D-01 DXNew= 1.4270D+00 9.5071D-01 Trust test= 9.62D-01 RLast= 3.17D-01 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.02151 0.02153 0.02153 0.02156 Eigenvalues --- 0.02158 0.02164 0.02221 0.04025 0.05643 Eigenvalues --- 0.05666 0.06743 0.08000 0.09680 0.10007 Eigenvalues --- 0.12944 0.13098 0.15622 0.15997 0.16000 Eigenvalues --- 0.16000 0.16060 0.16256 0.22001 0.22006 Eigenvalues --- 0.22157 0.23957 0.33722 0.34030 0.37179 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37239 Eigenvalues --- 0.37251 0.39247 0.45865 0.46412 0.46498 Eigenvalues --- 0.57661 0.80432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.01155726D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82106 0.62188 -0.44293 Iteration 1 RMS(Cart)= 0.02065537 RMS(Int)= 0.00017483 Iteration 2 RMS(Cart)= 0.00021716 RMS(Int)= 0.00000703 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96696 -0.00617 0.00463 -0.00686 -0.00223 2.96473 R2 2.85890 -0.00193 0.00064 -0.00391 -0.00327 2.85563 R3 2.04501 0.00120 -0.00104 0.00154 0.00050 2.04551 R4 2.04616 0.00110 -0.00080 0.00145 0.00065 2.04680 R5 2.85909 -0.00195 0.00063 -0.00398 -0.00335 2.85574 R6 2.04613 0.00110 -0.00079 0.00145 0.00066 2.04679 R7 2.04499 0.00121 -0.00105 0.00155 0.00050 2.04549 R8 2.48716 0.00036 -0.00139 -0.00013 -0.00153 2.48564 R9 2.03490 -0.00021 -0.00023 0.00044 0.00021 2.03511 R10 2.02834 0.00000 -0.00006 -0.00011 -0.00017 2.02817 R11 2.02999 0.00033 -0.00030 0.00030 0.00000 2.02998 R12 2.48718 0.00034 -0.00139 -0.00011 -0.00150 2.48568 R13 2.02833 0.00001 -0.00006 -0.00010 -0.00017 2.02817 R14 2.02998 0.00033 -0.00030 0.00030 0.00000 2.02998 R15 2.03494 -0.00021 -0.00023 0.00043 0.00020 2.03514 A1 1.93262 0.00049 -0.00131 0.00314 0.00181 1.93443 A2 1.90352 0.00017 -0.00068 0.00021 -0.00048 1.90305 A3 1.88282 0.00030 -0.00120 0.00189 0.00069 1.88351 A4 1.92053 -0.00004 -0.00057 0.00055 -0.00003 1.92050 A5 1.92346 -0.00013 -0.00008 -0.00045 -0.00055 1.92291 A6 1.90014 -0.00080 0.00398 -0.00546 -0.00149 1.89866 A7 1.93240 0.00049 -0.00133 0.00315 0.00180 1.93420 A8 1.88293 0.00029 -0.00119 0.00188 0.00069 1.88362 A9 1.90356 0.00017 -0.00067 0.00019 -0.00049 1.90307 A10 1.92347 -0.00012 -0.00008 -0.00046 -0.00055 1.92292 A11 1.92053 -0.00004 -0.00058 0.00057 -0.00003 1.92051 A12 1.90022 -0.00080 0.00398 -0.00546 -0.00148 1.89875 A13 2.16987 0.00124 -0.00133 0.00257 0.00124 2.17112 A14 2.01879 -0.00045 0.00035 -0.00033 0.00002 2.01881 A15 2.09428 -0.00080 0.00099 -0.00224 -0.00126 2.09302 A16 2.12685 0.00013 -0.00032 -0.00028 -0.00058 2.12627 A17 2.12231 0.00045 -0.00092 0.00118 0.00027 2.12258 A18 2.03371 -0.00054 0.00132 -0.00071 0.00061 2.03433 A19 2.12682 0.00013 -0.00032 -0.00027 -0.00058 2.12624 A20 2.12236 0.00044 -0.00091 0.00117 0.00027 2.12263 A21 2.03371 -0.00054 0.00131 -0.00072 0.00060 2.03431 A22 2.17010 0.00123 -0.00134 0.00251 0.00117 2.17127 A23 2.01865 -0.00044 0.00037 -0.00029 0.00009 2.01874 A24 2.09421 -0.00079 0.00097 -0.00223 -0.00126 2.09295 D1 -3.14151 0.00000 0.00000 0.00005 0.00005 -3.14146 D2 -1.03543 0.00033 -0.00168 0.00256 0.00089 -1.03453 D3 1.02599 -0.00037 0.00205 -0.00279 -0.00074 1.02525 D4 -1.02571 0.00037 -0.00202 0.00287 0.00085 -1.02486 D5 1.08037 0.00069 -0.00370 0.00538 0.00169 1.08207 D6 -3.14139 0.00000 0.00002 0.00003 0.00006 -3.14134 D7 1.03554 -0.00032 0.00167 -0.00247 -0.00080 1.03474 D8 -3.14156 0.00000 0.00000 0.00005 0.00005 -3.14152 D9 -1.08015 -0.00069 0.00372 -0.00530 -0.00159 -1.08174 D10 1.90917 0.00008 0.01230 0.02805 0.04035 1.94952 D11 -1.20955 0.00019 0.01211 0.02822 0.04033 -1.16922 D12 -0.19656 -0.00042 0.01441 0.02539 0.03979 -0.15676 D13 2.96791 -0.00031 0.01422 0.02555 0.03977 3.00768 D14 -2.29220 0.00068 0.00991 0.03210 0.04201 -2.25019 D15 0.87227 0.00079 0.00972 0.03226 0.04198 0.91425 D16 -1.90143 -0.00010 -0.01274 -0.02964 -0.04238 -1.94381 D17 1.21671 -0.00021 -0.01261 -0.02971 -0.04233 1.17438 D18 2.29994 -0.00069 -0.01035 -0.03368 -0.04403 2.25591 D19 -0.86509 -0.00080 -0.01023 -0.03376 -0.04398 -0.90908 D20 0.20419 0.00040 -0.01486 -0.02698 -0.04183 0.16236 D21 -2.96084 0.00030 -0.01473 -0.02705 -0.04179 -3.00263 D22 3.13078 -0.00073 -0.00917 -0.00020 -0.00937 3.12141 D23 -0.03838 0.00050 0.00669 0.00838 0.01508 -0.02331 D24 0.01358 -0.00062 -0.00929 -0.00015 -0.00944 0.00415 D25 3.12761 0.00060 0.00658 0.00844 0.01501 -3.14057 D26 -3.13131 0.00072 0.00902 0.00022 0.00924 -3.12207 D27 -0.01352 0.00061 0.00920 0.00008 0.00928 -0.00424 D28 0.03744 -0.00048 -0.00668 -0.00807 -0.01475 0.02270 D29 -3.12796 -0.00059 -0.00650 -0.00821 -0.01471 3.14052 Item Value Threshold Converged? Maximum Force 0.006170 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.060193 0.001800 NO RMS Displacement 0.020642 0.001200 NO Predicted change in Energy=-1.203873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.641085 0.092785 -0.803503 2 6 0 1.678761 1.478478 -0.068809 3 6 0 2.410920 1.368262 1.248575 4 6 0 1.838671 1.476099 2.427992 5 6 0 1.480412 0.088560 -3.300321 6 6 0 0.909173 0.202692 -2.120983 7 1 0 2.655482 -0.246273 -0.969953 8 1 0 2.180904 2.185989 -0.717206 9 1 0 3.466662 1.166980 1.180122 10 1 0 2.396242 1.372597 3.339195 11 1 0 0.922850 0.191545 -4.211587 12 1 0 -0.145656 0.408864 -2.052785 13 1 0 2.530298 -0.115720 -3.400126 14 1 0 0.787850 1.675452 2.527926 15 1 0 1.138857 -0.614630 -0.155054 16 1 0 0.664379 1.817435 0.097882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568866 0.000000 3 C 2.535846 1.511193 0.000000 4 C 3.520676 2.501918 1.315341 0.000000 5 C 2.501986 3.523334 4.816216 5.904845 0.000000 6 C 1.511135 2.536003 3.868814 4.814427 1.315363 7 H 1.082436 2.177340 2.754705 3.896124 2.631258 8 H 2.163413 1.083115 2.141467 3.242428 3.400350 9 H 2.901964 2.203055 1.076936 2.074389 5.018222 10 H 4.401151 3.484319 2.090676 1.073260 6.824271 11 H 3.484344 4.403431 5.780345 6.824429 1.073260 12 H 2.202965 2.899781 4.284333 5.015368 2.074377 13 H 2.752567 3.790020 4.881278 6.081052 1.074221 14 H 3.785665 2.752372 2.089368 1.074222 6.079994 15 H 1.083123 2.163339 2.742295 3.396029 3.240964 16 H 2.177353 1.082427 2.139218 2.631518 3.899064 6 7 8 9 10 6 C 0.000000 7 H 2.139167 0.000000 8 H 2.742509 2.490985 0.000000 9 H 4.285779 2.697799 2.508268 0.000000 10 H 5.778719 4.610499 4.142749 2.418610 0.000000 11 H 2.090679 3.701606 4.215591 6.040942 7.783321 12 H 1.076950 3.073777 3.217891 4.906656 6.038500 13 H 2.089411 2.436894 3.552182 4.847759 6.903007 14 H 4.878124 4.406385 3.568211 3.041570 1.826691 15 H 2.141413 1.760653 3.040616 3.221103 4.211872 16 H 2.755119 3.060009 1.760695 3.073618 3.701802 11 12 13 14 15 11 H 0.000000 12 H 2.418545 0.000000 13 H 1.826682 3.041586 0.000000 14 H 6.902264 4.843407 6.433212 0.000000 15 H 4.141502 2.509761 3.565881 3.544864 0.000000 16 H 4.613226 2.695477 4.410759 2.437318 2.490792 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 -0.539033 0.113840 -0.556895 2 6 0 0.539742 -0.113970 0.559208 3 6 0 1.870258 0.472861 0.148040 4 6 0 2.939014 -0.238063 -0.139140 5 6 0 -2.940213 0.238051 0.135088 6 6 0 -1.869688 -0.472697 -0.145970 7 1 0 -0.641783 1.176228 -0.737016 8 1 0 0.186328 0.360882 1.466265 9 1 0 1.903971 1.546812 0.075338 10 1 0 3.859363 0.221796 -0.444711 11 1 0 -3.860762 -0.221724 0.440184 12 1 0 -1.902192 -1.546361 -0.068444 13 1 0 -2.938002 1.310167 0.067903 14 1 0 2.935460 -1.310467 -0.076781 15 1 0 -0.185555 -0.361114 -1.463883 16 1 0 0.642697 -1.176356 0.739166 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4388531 1.3727204 1.3569225 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 213.0873386562 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) = -231.692320836 A.U. after 11 cycles Convg = 0.3324D-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 -0.002444356 0.008922436 0.000857930 2 6 0.002484160 -0.008911898 -0.000848601 3 6 -0.000883048 0.000404396 -0.002320191 4 6 0.000504948 -0.000002403 0.000813101 5 6 -0.000509020 0.000015712 -0.000786447 6 6 0.000873982 -0.000413346 0.002277806 7 1 0.000766981 -0.001420357 0.000428638 8 1 -0.000620716 0.001590867 -0.000490608 9 1 -0.000211570 0.000007255 0.000066049 10 1 -0.000322302 -0.000011835 0.000281014 11 1 0.000322034 0.000016298 -0.000281057 12 1 0.000211727 -0.000022043 -0.000064444 13 1 0.000224061 -0.000174818 -0.000556338 14 1 -0.000227262 0.000173562 0.000561190 15 1 0.000606287 -0.001585783 0.000492123 16 1 -0.000775905 0.001411957 -0.000430166 ------------------------------------------------------------------- Cartesian Forces: Max 0.008922436 RMS 0.002041142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005825116 RMS 0.000915212 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.33D-04 DEPred=-1.20D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.5989D+00 4.4701D-01 Trust test= 1.10D+00 RLast= 1.49D-01 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.02151 0.02151 0.02153 0.02156 Eigenvalues --- 0.02158 0.02164 0.02268 0.04994 0.05630 Eigenvalues --- 0.05652 0.06738 0.07484 0.09697 0.09810 Eigenvalues --- 0.12956 0.13114 0.15690 0.15997 0.16000 Eigenvalues --- 0.16000 0.16058 0.16186 0.21999 0.22004 Eigenvalues --- 0.22016 0.23675 0.33722 0.34017 0.37161 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37242 Eigenvalues --- 0.37251 0.39211 0.43232 0.46412 0.46498 Eigenvalues --- 0.48626 0.78644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-9.18658769D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.74616 -1.32576 -1.68018 1.25979 Iteration 1 RMS(Cart)= 0.02325247 RMS(Int)= 0.00023576 Iteration 2 RMS(Cart)= 0.00032104 RMS(Int)= 0.00003283 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003283 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96473 -0.00583 -0.01800 -0.00425 -0.02225 2.94248 R2 2.85563 -0.00110 -0.00730 0.00126 -0.00604 2.84959 R3 2.04551 0.00110 0.00400 -0.00021 0.00379 2.04929 R4 2.04680 0.00105 0.00348 0.00020 0.00368 2.05049 R5 2.85574 -0.00112 -0.00741 0.00130 -0.00612 2.84962 R6 2.04679 0.00105 0.00346 0.00021 0.00368 2.05047 R7 2.04549 0.00110 0.00402 -0.00022 0.00380 2.04929 R8 2.48564 0.00152 0.00114 -0.00022 0.00093 2.48656 R9 2.03511 -0.00021 0.00101 -0.00109 -0.00008 2.03503 R10 2.02817 0.00007 -0.00010 0.00024 0.00014 2.02831 R11 2.02998 0.00031 0.00091 -0.00022 0.00070 2.03068 R12 2.48568 0.00148 0.00118 -0.00033 0.00085 2.48653 R13 2.02817 0.00007 -0.00009 0.00023 0.00014 2.02831 R14 2.02998 0.00030 0.00091 -0.00022 0.00070 2.03068 R15 2.03514 -0.00022 0.00099 -0.00108 -0.00009 2.03505 A1 1.93443 0.00033 0.00710 0.00152 0.00862 1.94305 A2 1.90305 0.00028 0.00134 0.00304 0.00439 1.90743 A3 1.88351 0.00028 0.00481 0.00020 0.00501 1.88852 A4 1.92050 -0.00007 0.00169 -0.00171 -0.00002 1.92047 A5 1.92291 -0.00005 -0.00085 -0.00145 -0.00232 1.92059 A6 1.89866 -0.00078 -0.01459 -0.00157 -0.01617 1.88249 A7 1.93420 0.00034 0.00716 0.00164 0.00880 1.94300 A8 1.88362 0.00028 0.00478 0.00013 0.00491 1.88853 A9 1.90307 0.00027 0.00129 0.00305 0.00435 1.90742 A10 1.92292 -0.00005 -0.00087 -0.00141 -0.00230 1.92062 A11 1.92051 -0.00007 0.00173 -0.00177 -0.00005 1.92046 A12 1.89875 -0.00078 -0.01460 -0.00162 -0.01623 1.88251 A13 2.17112 0.00124 0.00596 0.00053 0.00649 2.17761 A14 2.01881 -0.00057 -0.00091 -0.00066 -0.00157 2.01724 A15 2.09302 -0.00067 -0.00508 0.00027 -0.00481 2.08821 A16 2.12627 0.00020 -0.00003 0.00043 0.00029 2.12656 A17 2.12258 0.00044 0.00328 -0.00003 0.00314 2.12573 A18 2.03433 -0.00064 -0.00292 -0.00041 -0.00344 2.03089 A19 2.12624 0.00020 0.00000 0.00042 0.00031 2.12655 A20 2.12263 0.00044 0.00325 -0.00004 0.00310 2.12573 A21 2.03431 -0.00064 -0.00292 -0.00038 -0.00341 2.03090 A22 2.17127 0.00123 0.00588 0.00047 0.00635 2.17762 A23 2.01874 -0.00056 -0.00088 -0.00064 -0.00152 2.01722 A24 2.09295 -0.00066 -0.00504 0.00030 -0.00474 2.08822 D1 -3.14146 0.00000 0.00008 -0.00005 0.00003 -3.14143 D2 -1.03453 0.00032 0.00643 -0.00070 0.00574 -1.02880 D3 1.02525 -0.00031 -0.00759 -0.00088 -0.00847 1.01678 D4 -1.02486 0.00031 0.00769 0.00078 0.00847 -1.01639 D5 1.08207 0.00063 0.01404 0.00013 0.01417 1.09624 D6 -3.14134 0.00000 0.00002 -0.00005 -0.00003 -3.14137 D7 1.03474 -0.00031 -0.00627 0.00069 -0.00559 1.02915 D8 -3.14152 0.00000 0.00008 0.00004 0.00011 -3.14141 D9 -1.08174 -0.00062 -0.01395 -0.00014 -0.01409 -1.09583 D10 1.94952 0.00009 0.02747 0.01271 0.04019 1.98971 D11 -1.16922 0.00007 0.02859 0.00600 0.03458 -1.13464 D12 -0.15676 -0.00043 0.01996 0.00905 0.02903 -0.12774 D13 3.00768 -0.00045 0.02108 0.00234 0.02342 3.03110 D14 -2.25019 0.00062 0.03746 0.01299 0.05045 -2.19974 D15 0.91425 0.00060 0.03858 0.00628 0.04485 0.95910 D16 -1.94381 -0.00010 -0.02941 -0.01338 -0.04278 -1.98660 D17 1.17438 -0.00008 -0.03029 -0.00637 -0.03665 1.13773 D18 2.25591 -0.00063 -0.03938 -0.01368 -0.05307 2.20285 D19 -0.90908 -0.00061 -0.04027 -0.00667 -0.04693 -0.95601 D20 0.16236 0.00042 -0.02188 -0.00967 -0.03157 0.13079 D21 -3.00263 0.00044 -0.02277 -0.00266 -0.02543 -3.02807 D22 3.12141 -0.00005 0.00737 -0.00754 -0.00018 3.12123 D23 -0.02331 -0.00010 0.00802 -0.00881 -0.00079 -0.02410 D24 0.00415 -0.00007 0.00822 -0.01482 -0.00659 -0.00244 D25 -3.14057 -0.00012 0.00887 -0.01609 -0.00721 3.13541 D26 -3.12207 0.00006 -0.00718 0.00816 0.00099 -3.12108 D27 -0.00424 0.00008 -0.00827 0.01513 0.00685 0.00261 D28 0.02270 0.00010 -0.00746 0.00839 0.00093 0.02363 D29 3.14052 0.00012 -0.00855 0.01536 0.00679 -3.13587 Item Value Threshold Converged? Maximum Force 0.005825 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.066175 0.001800 NO RMS Displacement 0.023187 0.001200 NO Predicted change in Energy=-4.662404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.649703 0.103395 -0.812397 2 6 0 1.669937 1.466453 -0.059937 3 6 0 2.400570 1.356397 1.254595 4 6 0 1.840162 1.487849 2.437843 5 6 0 1.479218 0.078596 -3.310106 6 6 0 0.919288 0.213430 -2.127031 7 1 0 2.668443 -0.228383 -0.980032 8 1 0 2.157423 2.197747 -0.696274 9 1 0 3.452916 1.138677 1.184836 10 1 0 2.402729 1.381976 3.345785 11 1 0 0.916887 0.184757 -4.218160 12 1 0 -0.132455 0.434158 -2.057515 13 1 0 2.524214 -0.146670 -3.419564 14 1 0 0.794625 1.710470 2.547552 15 1 0 1.162040 -0.627849 -0.176123 16 1 0 0.651189 1.798112 0.107891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557091 0.000000 3 C 2.531061 1.507956 0.000000 4 C 3.537944 2.503665 1.315832 0.000000 5 C 2.503643 3.539226 4.828888 5.929181 0.000000 6 C 1.507937 2.531090 3.864706 4.828066 1.315815 7 H 1.084440 2.171649 2.752606 3.913230 2.633958 8 H 2.158141 1.085062 2.138429 3.229133 3.432620 9 H 2.883110 2.199070 1.076893 2.071937 5.022325 10 H 4.415007 3.484689 2.091348 1.073335 6.844892 11 H 3.484660 4.415953 5.790086 6.844914 1.073335 12 H 2.199048 2.881765 4.270458 5.020929 2.071931 13 H 2.761271 3.823486 4.911441 6.119542 1.074589 14 H 3.821401 2.761289 2.091929 1.074590 6.119137 15 H 1.085071 2.158139 2.741923 3.430575 3.228237 16 H 2.171641 1.084440 2.137843 2.634121 3.914724 6 7 8 9 10 6 C 0.000000 7 H 2.137837 0.000000 8 H 2.741816 2.495549 0.000000 9 H 4.271277 2.677854 2.517638 0.000000 10 H 5.789456 4.623478 4.130847 2.414909 0.000000 11 H 2.091327 3.704605 4.242020 6.044316 7.800917 12 H 1.076902 3.073266 3.194803 4.885086 6.043274 13 H 2.091913 2.445157 3.612082 4.869815 6.936963 14 H 4.910030 4.440067 3.552051 3.041456 1.825125 15 H 2.138392 1.753595 3.040615 3.197020 4.240582 16 H 2.752810 3.059341 1.753605 3.073163 3.704729 11 12 13 14 15 11 H 0.000000 12 H 2.414892 0.000000 13 H 1.825129 3.041452 0.000000 14 H 6.936685 4.867761 6.484360 0.000000 15 H 4.130192 2.518574 3.550628 3.608481 0.000000 16 H 4.624740 2.676462 4.442221 2.445445 2.495379 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 -0.543676 0.157254 -0.533878 2 6 0 0.543998 -0.157463 0.534978 3 6 0 1.870222 0.457767 0.165449 4 6 0 2.952346 -0.222922 -0.146134 5 6 0 -2.952913 0.223116 0.143962 6 6 0 -1.869971 -0.457750 -0.164304 7 1 0 -0.647468 1.232098 -0.633606 8 1 0 0.205336 0.233874 1.488666 9 1 0 1.895243 1.534261 0.150118 10 1 0 3.868567 0.264404 -0.420182 11 1 0 -3.869129 -0.264025 0.418353 12 1 0 -1.894325 -1.534220 -0.145969 13 1 0 -2.968780 1.297520 0.131915 14 1 0 2.967661 -1.297362 -0.136741 15 1 0 -0.205085 -0.234259 -1.487530 16 1 0 0.647940 -1.232309 0.634536 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8079957 1.3656289 1.3489161 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 213.1117260431 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) = -231.692519889 A.U. after 11 cycles Convg = 0.3485D-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 0.000084286 0.001626745 0.001323372 2 6 -0.000085066 -0.001633025 -0.001313811 3 6 0.000316635 0.000019395 -0.000058613 4 6 -0.000093566 0.000048104 0.000353713 5 6 0.000110456 0.000003339 -0.000375824 6 6 -0.000321244 -0.000009870 0.000069845 7 1 0.000093413 -0.000204004 -0.000004566 8 1 -0.000056852 0.000326959 -0.000102346 9 1 -0.000053834 -0.000298169 -0.000103720 10 1 -0.000034799 0.000206281 0.000075480 11 1 0.000031101 -0.000225479 -0.000076592 12 1 0.000053903 0.000278887 0.000103997 13 1 0.000078757 0.000179630 -0.000110859 14 1 -0.000082905 -0.000197324 0.000109464 15 1 0.000056367 -0.000319456 0.000108313 16 1 -0.000096652 0.000197987 0.000002144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633025 RMS 0.000457642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001667973 RMS 0.000264401 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.99D-04 DEPred=-4.66D-05 R= 4.27D+00 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.5989D+00 4.3444D-01 Trust test= 4.27D+00 RLast= 1.45D-01 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00272 0.02151 0.02151 0.02153 0.02155 Eigenvalues --- 0.02157 0.02161 0.02353 0.05259 0.05506 Eigenvalues --- 0.05548 0.05895 0.06696 0.09470 0.09805 Eigenvalues --- 0.13026 0.13186 0.15815 0.15942 0.15999 Eigenvalues --- 0.16000 0.16000 0.16084 0.21730 0.21977 Eigenvalues --- 0.22000 0.22758 0.31824 0.33722 0.34129 Eigenvalues --- 0.37198 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37246 0.37255 0.39390 0.46412 0.46498 Eigenvalues --- 0.48435 0.74894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.00174722D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79433 0.98814 -0.58406 -0.78310 0.58469 Iteration 1 RMS(Cart)= 0.00423977 RMS(Int)= 0.00001687 Iteration 2 RMS(Cart)= 0.00001104 RMS(Int)= 0.00001489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001489 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94248 -0.00167 -0.00368 -0.00212 -0.00580 2.93667 R2 2.84959 0.00038 -0.00206 0.00190 -0.00017 2.84942 R3 2.04929 0.00015 0.00106 -0.00029 0.00077 2.05006 R4 2.05049 0.00025 0.00084 0.00015 0.00099 2.05147 R5 2.84962 0.00037 -0.00210 0.00191 -0.00019 2.84943 R6 2.05047 0.00025 0.00083 0.00016 0.00099 2.05146 R7 2.04929 0.00015 0.00107 -0.00029 0.00077 2.05007 R8 2.48656 0.00058 0.00039 0.00040 0.00079 2.48735 R9 2.03503 0.00001 0.00048 -0.00045 0.00003 2.03507 R10 2.02831 0.00003 -0.00007 0.00014 0.00007 2.02838 R11 2.03068 0.00005 0.00028 -0.00012 0.00016 2.03084 R12 2.48653 0.00060 0.00042 0.00040 0.00082 2.48735 R13 2.02831 0.00003 -0.00007 0.00014 0.00007 2.02838 R14 2.03068 0.00005 0.00028 -0.00012 0.00016 2.03083 R15 2.03505 0.00001 0.00047 -0.00045 0.00002 2.03507 A1 1.94305 -0.00029 0.00147 -0.00107 0.00039 1.94344 A2 1.90743 0.00017 -0.00028 0.00170 0.00143 1.90886 A3 1.88852 0.00015 0.00118 0.00038 0.00155 1.89007 A4 1.92047 0.00004 0.00079 -0.00096 -0.00018 1.92030 A5 1.92059 0.00009 0.00010 -0.00018 -0.00010 1.92049 A6 1.88249 -0.00016 -0.00338 0.00021 -0.00317 1.87931 A7 1.94300 -0.00030 0.00145 -0.00104 0.00041 1.94341 A8 1.88853 0.00016 0.00118 0.00038 0.00155 1.89009 A9 1.90742 0.00017 -0.00029 0.00171 0.00142 1.90884 A10 1.92062 0.00009 0.00009 -0.00020 -0.00013 1.92049 A11 1.92046 0.00004 0.00081 -0.00097 -0.00016 1.92030 A12 1.88251 -0.00016 -0.00337 0.00019 -0.00318 1.87933 A13 2.17761 0.00014 0.00140 -0.00018 0.00122 2.17883 A14 2.01724 -0.00018 -0.00010 -0.00076 -0.00086 2.01638 A15 2.08821 0.00004 -0.00133 0.00096 -0.00037 2.08784 A16 2.12656 0.00007 -0.00006 0.00043 0.00032 2.12688 A17 2.12573 0.00007 0.00086 -0.00017 0.00065 2.12638 A18 2.03089 -0.00014 -0.00066 -0.00026 -0.00097 2.02992 A19 2.12655 0.00008 -0.00005 0.00043 0.00033 2.12688 A20 2.12573 0.00007 0.00085 -0.00016 0.00065 2.12637 A21 2.03090 -0.00014 -0.00066 -0.00026 -0.00097 2.02993 A22 2.17762 0.00014 0.00139 -0.00016 0.00124 2.17885 A23 2.01722 -0.00018 -0.00010 -0.00077 -0.00087 2.01635 A24 2.08822 0.00004 -0.00133 0.00095 -0.00037 2.08785 D1 -3.14143 0.00000 0.00003 -0.00001 0.00002 -3.14141 D2 -1.02880 0.00003 0.00178 -0.00066 0.00113 -1.02767 D3 1.01678 0.00003 -0.00174 0.00072 -0.00102 1.01576 D4 -1.01639 -0.00003 0.00179 -0.00076 0.00102 -1.01538 D5 1.09624 0.00001 0.00353 -0.00141 0.00213 1.09837 D6 -3.14137 0.00000 0.00001 -0.00003 -0.00002 -3.14139 D7 1.02915 -0.00003 -0.00173 0.00063 -0.00111 1.02803 D8 -3.14141 0.00000 0.00001 -0.00002 0.00000 -3.14141 D9 -1.09583 -0.00001 -0.00351 0.00136 -0.00215 -1.09798 D10 1.98971 -0.00001 0.00366 0.00333 0.00699 1.99670 D11 -1.13464 0.00003 0.00531 0.00202 0.00732 -1.12732 D12 -0.12774 -0.00005 0.00250 0.00254 0.00505 -0.12269 D13 3.03110 -0.00002 0.00415 0.00123 0.00538 3.03648 D14 -2.19974 0.00006 0.00612 0.00299 0.00912 -2.19063 D15 0.95910 0.00010 0.00777 0.00168 0.00945 0.96855 D16 -1.98660 0.00000 -0.00397 -0.00358 -0.00755 -1.99415 D17 1.13773 -0.00004 -0.00563 -0.00240 -0.00803 1.12970 D18 2.20285 -0.00006 -0.00643 -0.00325 -0.00968 2.19317 D19 -0.95601 -0.00011 -0.00809 -0.00207 -0.01016 -0.96617 D20 0.13079 0.00005 -0.00283 -0.00276 -0.00559 0.12520 D21 -3.02807 0.00001 -0.00448 -0.00159 -0.00607 -3.03413 D22 3.12123 0.00014 0.00381 0.00106 0.00486 3.12609 D23 -0.02410 0.00016 0.00344 0.00262 0.00605 -0.01804 D24 -0.00244 0.00019 0.00550 -0.00014 0.00536 0.00292 D25 3.13541 0.00021 0.00513 0.00142 0.00655 -3.14122 D26 -3.12108 -0.00016 -0.00388 -0.00156 -0.00544 -3.12652 D27 0.00261 -0.00020 -0.00557 -0.00022 -0.00579 -0.00318 D28 0.02363 -0.00015 -0.00322 -0.00237 -0.00559 0.01804 D29 -3.13587 -0.00019 -0.00491 -0.00103 -0.00593 3.14138 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.015139 0.001800 NO RMS Displacement 0.004240 0.001200 NO Predicted change in Energy=-1.560074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651134 0.105399 -0.812983 2 6 0 1.668488 1.464328 -0.059331 3 6 0 2.398786 1.353705 1.255222 4 6 0 1.840412 1.489869 2.439365 5 6 0 1.479066 0.077107 -3.311652 6 6 0 0.921063 0.216038 -2.127656 7 1 0 2.670400 -0.225985 -0.980829 8 1 0 2.153747 2.199607 -0.693669 9 1 0 3.449992 1.130666 1.184835 10 1 0 2.404383 1.387509 3.346881 11 1 0 0.915207 0.179238 -4.219263 12 1 0 -0.129662 0.441425 -2.057495 13 1 0 2.524086 -0.147557 -3.422917 14 1 0 0.794874 1.711998 2.550866 15 1 0 1.165702 -0.629828 -0.178704 16 1 0 0.649210 1.795596 0.108691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554021 0.000000 3 C 2.528779 1.507854 0.000000 4 C 3.539824 2.504734 1.316251 0.000000 5 C 2.504746 3.540883 4.830313 5.933015 0.000000 6 C 1.507849 2.528802 3.862877 4.829651 1.316250 7 H 1.084847 2.170287 2.751204 3.915452 2.635124 8 H 2.156980 1.085586 2.138638 3.227664 3.437155 9 H 2.877210 2.198417 1.076910 2.072106 5.021247 10 H 4.417653 3.485646 2.091940 1.073372 6.849046 11 H 3.485654 4.418589 5.792268 6.849167 1.073372 12 H 2.198398 2.876166 4.266075 5.020177 2.072111 13 H 2.763655 3.826739 4.914720 6.124943 1.074672 14 H 3.824895 2.763633 2.092749 1.074673 6.124549 15 H 1.085594 2.156973 2.740628 3.435496 3.226967 16 H 2.170277 1.084849 2.137947 2.635237 3.916709 6 7 8 9 10 6 C 0.000000 7 H 2.137938 0.000000 8 H 2.740506 2.496576 0.000000 9 H 4.266687 2.671772 2.520251 0.000000 10 H 5.791644 4.626360 4.128967 2.415308 0.000000 11 H 2.091939 3.705721 4.248021 6.044388 7.805390 12 H 1.076914 3.073271 3.188288 4.878696 6.043487 13 H 2.092745 2.447724 3.618718 4.870578 6.942689 14 H 4.913491 4.443675 3.551240 3.041980 1.824679 15 H 2.138634 1.752316 3.040909 3.190072 4.246614 16 H 2.751392 3.059257 1.752323 3.073206 3.705812 11 12 13 14 15 11 H 0.000000 12 H 2.415313 0.000000 13 H 1.824679 3.041982 0.000000 14 H 6.942513 4.868892 6.491086 0.000000 15 H 4.128372 2.520993 3.550030 3.615552 0.000000 16 H 4.627586 2.670727 4.445588 2.447944 2.496406 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 -0.543473 0.163563 -0.530055 2 6 0 0.543758 -0.163778 0.530961 3 6 0 1.869625 0.455515 0.167400 4 6 0 2.954476 -0.220580 -0.146467 5 6 0 -2.954928 0.220785 0.144751 6 6 0 -1.869418 -0.455501 -0.166406 7 1 0 -0.647682 1.239787 -0.618221 8 1 0 0.207454 0.214439 1.491350 9 1 0 1.892036 1.532152 0.158128 10 1 0 3.871297 0.270576 -0.411668 11 1 0 -3.871886 -0.270207 0.409784 12 1 0 -1.891341 -1.532130 -0.154776 13 1 0 -2.972762 1.295309 0.144848 14 1 0 2.971775 -1.295110 -0.149106 15 1 0 -0.207236 -0.214829 -1.490409 16 1 0 0.648102 -1.240005 0.618964 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8710753 1.3648722 1.3479088 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 213.1201705350 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) = -231.692532827 A.U. after 9 cycles Convg = 0.9027D-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 0.000404882 0.000285565 0.000764164 2 6 -0.000401564 -0.000279473 -0.000762655 3 6 0.000254783 0.000082461 0.000559116 4 6 -0.000038490 -0.000072996 -0.000100022 5 6 0.000031452 0.000043639 0.000099867 6 6 -0.000252741 -0.000079567 -0.000559071 7 1 -0.000047587 0.000054523 -0.000070004 8 1 0.000056561 -0.000009372 0.000087708 9 1 0.000020859 -0.000026966 -0.000064388 10 1 -0.000001721 -0.000012227 -0.000001423 11 1 0.000004487 0.000025961 0.000001423 12 1 -0.000021740 0.000019985 0.000063520 13 1 -0.000015555 -0.000046474 0.000017295 14 1 0.000018230 0.000059758 -0.000018073 15 1 -0.000058906 0.000014501 -0.000086812 16 1 0.000047052 -0.000059318 0.000069356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764164 RMS 0.000228586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000449029 RMS 0.000099490 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 7 8 9 10 DE= -1.29D-05 DEPred=-1.56D-05 R= 8.29D-01 SS= 1.41D+00 RLast= 3.27D-02 DXNew= 1.5989D+00 9.7965D-02 Trust test= 8.29D-01 RLast= 3.27D-02 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00266 0.02151 0.02151 0.02153 0.02156 Eigenvalues --- 0.02157 0.02162 0.03140 0.05239 0.05285 Eigenvalues --- 0.05538 0.05749 0.06688 0.09193 0.09817 Eigenvalues --- 0.13033 0.13191 0.15711 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16088 0.21280 0.21970 Eigenvalues --- 0.22000 0.23351 0.30481 0.33722 0.34105 Eigenvalues --- 0.37190 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37245 0.37263 0.39299 0.46413 0.46498 Eigenvalues --- 0.47360 0.75956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.18814280D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96562 0.06814 -0.00641 0.00188 -0.02923 Iteration 1 RMS(Cart)= 0.00348972 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93667 -0.00039 -0.00031 -0.00108 -0.00139 2.93528 R2 2.84942 0.00045 -0.00036 0.00110 0.00074 2.85016 R3 2.05006 -0.00005 0.00006 -0.00008 -0.00001 2.05005 R4 2.05147 -0.00003 0.00009 0.00000 0.00008 2.05156 R5 2.84943 0.00045 -0.00037 0.00109 0.00072 2.85015 R6 2.05146 -0.00003 0.00009 0.00000 0.00009 2.05155 R7 2.05007 -0.00005 0.00006 -0.00008 -0.00001 2.05005 R8 2.48735 -0.00010 0.00001 -0.00013 -0.00012 2.48724 R9 2.03507 0.00003 0.00001 0.00008 0.00009 2.03515 R10 2.02838 0.00000 -0.00001 0.00001 0.00000 2.02838 R11 2.03084 -0.00001 0.00000 0.00000 0.00000 2.03084 R12 2.48735 -0.00010 0.00001 -0.00012 -0.00011 2.48724 R13 2.02838 0.00000 -0.00001 0.00001 0.00000 2.02838 R14 2.03083 -0.00001 0.00000 0.00000 0.00000 2.03084 R15 2.03507 0.00003 0.00001 0.00008 0.00008 2.03516 A1 1.94344 0.00001 0.00026 -0.00021 0.00004 1.94349 A2 1.90886 0.00002 0.00001 0.00034 0.00035 1.90921 A3 1.89007 0.00004 0.00007 0.00048 0.00054 1.89061 A4 1.92030 -0.00004 -0.00004 -0.00038 -0.00042 1.91987 A5 1.92049 -0.00006 -0.00005 -0.00056 -0.00061 1.91987 A6 1.87931 0.00004 -0.00025 0.00037 0.00012 1.87943 A7 1.94341 0.00000 0.00026 -0.00025 0.00001 1.94342 A8 1.89009 0.00004 0.00007 0.00049 0.00055 1.89064 A9 1.90884 0.00002 0.00000 0.00035 0.00036 1.90920 A10 1.92049 -0.00006 -0.00005 -0.00055 -0.00060 1.91989 A11 1.92030 -0.00003 -0.00004 -0.00037 -0.00041 1.91989 A12 1.87933 0.00004 -0.00025 0.00037 0.00012 1.87945 A13 2.17883 -0.00009 0.00020 -0.00027 -0.00007 2.17876 A14 2.01638 -0.00002 -0.00004 -0.00037 -0.00041 2.01597 A15 2.08784 0.00011 -0.00016 0.00062 0.00047 2.08831 A16 2.12688 0.00001 -0.00005 0.00012 0.00007 2.12696 A17 2.12638 -0.00002 0.00003 -0.00005 -0.00002 2.12636 A18 2.02992 0.00001 0.00001 -0.00007 -0.00005 2.02987 A19 2.12688 0.00001 -0.00005 0.00012 0.00007 2.12695 A20 2.12637 -0.00002 0.00003 -0.00004 -0.00001 2.12636 A21 2.02993 0.00001 0.00001 -0.00007 -0.00006 2.02987 A22 2.17885 -0.00009 0.00019 -0.00026 -0.00007 2.17879 A23 2.01635 -0.00002 -0.00003 -0.00037 -0.00040 2.01595 A24 2.08785 0.00011 -0.00016 0.00061 0.00045 2.08830 D1 -3.14141 0.00000 0.00000 -0.00001 -0.00001 -3.14142 D2 -1.02767 -0.00005 0.00015 -0.00054 -0.00039 -1.02806 D3 1.01576 0.00003 -0.00011 0.00038 0.00026 1.01602 D4 -1.01538 -0.00003 0.00012 -0.00040 -0.00027 -1.01565 D5 1.09837 -0.00007 0.00027 -0.00092 -0.00065 1.09771 D6 -3.14139 0.00000 0.00001 -0.00001 0.00000 -3.14139 D7 1.02803 0.00005 -0.00013 0.00051 0.00037 1.02840 D8 -3.14141 0.00000 0.00001 -0.00002 -0.00001 -3.14142 D9 -1.09798 0.00007 -0.00025 0.00090 0.00064 -1.09734 D10 1.99670 0.00000 0.00487 0.00066 0.00553 2.00223 D11 -1.12732 0.00002 0.00446 0.00191 0.00637 -1.12095 D12 -0.12269 0.00000 0.00471 0.00063 0.00535 -0.11735 D13 3.03648 0.00002 0.00431 0.00188 0.00619 3.04267 D14 -2.19063 0.00001 0.00508 0.00075 0.00583 -2.18480 D15 0.96855 0.00003 0.00468 0.00200 0.00667 0.97522 D16 -1.99415 0.00000 -0.00510 -0.00097 -0.00608 -2.00023 D17 1.12970 -0.00002 -0.00468 -0.00220 -0.00688 1.12282 D18 2.19317 -0.00001 -0.00532 -0.00105 -0.00637 2.18679 D19 -0.96617 -0.00004 -0.00489 -0.00228 -0.00718 -0.97334 D20 0.12520 0.00000 -0.00496 -0.00095 -0.00590 0.11930 D21 -3.03413 -0.00002 -0.00453 -0.00217 -0.00670 -3.04084 D22 3.12609 -0.00002 0.00035 -0.00089 -0.00055 3.12555 D23 -0.01804 -0.00007 -0.00006 -0.00153 -0.00159 -0.01963 D24 0.00292 0.00000 -0.00010 0.00039 0.00030 0.00321 D25 -3.14122 -0.00004 -0.00051 -0.00024 -0.00075 3.14122 D26 -3.12652 0.00003 -0.00030 0.00134 0.00105 -3.12548 D27 -0.00318 0.00001 0.00013 0.00004 0.00016 -0.00302 D28 0.01804 0.00005 0.00005 0.00111 0.00116 0.01920 D29 3.14138 0.00003 0.00048 -0.00020 0.00028 -3.14152 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.011177 0.001800 NO RMS Displacement 0.003489 0.001200 NO Predicted change in Energy=-1.575474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652817 0.106197 -0.813943 2 6 0 1.666746 1.463249 -0.058357 3 6 0 2.397858 1.352334 1.256158 4 6 0 1.840619 1.491470 2.440421 5 6 0 1.478902 0.075734 -3.312716 6 6 0 0.921927 0.217079 -2.128588 7 1 0 2.672785 -0.222365 -0.983027 8 1 0 2.150171 2.201244 -0.691022 9 1 0 3.448275 1.125657 1.184903 10 1 0 2.404725 1.388311 3.347764 11 1 0 0.914983 0.179046 -4.220157 12 1 0 -0.128108 0.445601 -2.057561 13 1 0 2.523150 -0.152316 -3.424334 14 1 0 0.796042 1.717913 2.552249 15 1 0 1.169228 -0.631740 -0.181329 16 1 0 0.646770 1.791701 0.110902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553285 0.000000 3 C 2.528490 1.508236 0.000000 4 C 3.541912 2.504980 1.316190 0.000000 5 C 2.505003 3.542786 4.832059 5.935801 0.000000 6 C 1.508239 2.528547 3.863118 4.831554 1.316191 7 H 1.084840 2.169890 2.751219 3.917873 2.634705 8 H 2.156779 1.085634 2.138576 3.225762 3.441173 9 H 2.873735 2.198524 1.076956 2.072367 5.020891 10 H 4.419162 3.485956 2.091927 1.073372 6.851423 11 H 3.485972 4.419831 5.793578 6.851465 1.073373 12 H 2.198516 2.872964 4.264200 5.020117 2.072365 13 H 2.763774 3.830571 4.917994 6.128885 1.074672 14 H 3.829222 2.763737 2.092681 1.074673 6.128692 15 H 1.085638 2.156763 2.740885 3.439820 3.225214 16 H 2.169883 1.084841 2.137981 2.634781 3.918947 6 7 8 9 10 6 C 0.000000 7 H 2.137972 0.000000 8 H 2.740819 2.496452 0.000000 9 H 4.264642 2.668045 2.522114 0.000000 10 H 5.793177 4.628378 4.127645 2.415772 0.000000 11 H 2.091927 3.705403 4.250855 6.043866 7.807374 12 H 1.076958 3.073402 3.184378 4.875096 6.043301 13 H 2.092684 2.446891 3.626203 4.871769 6.946140 14 H 4.917172 4.448035 3.547687 3.042161 1.824648 15 H 2.138567 1.752425 3.041026 3.185764 4.249889 16 H 2.751447 3.059065 1.752433 3.073357 3.705456 11 12 13 14 15 11 H 0.000000 12 H 2.415763 0.000000 13 H 1.824647 3.042160 0.000000 14 H 6.946060 4.870645 6.496168 0.000000 15 H 4.127245 2.522696 3.546834 3.623891 0.000000 16 H 4.629328 2.667331 4.449483 2.447019 2.496283 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 -0.543994 0.169943 -0.527090 2 6 0 0.544231 -0.170166 0.527797 3 6 0 1.869902 0.453766 0.169911 4 6 0 2.956011 -0.218569 -0.147404 5 6 0 -2.956381 0.218783 0.145997 6 6 0 -1.869766 -0.453754 -0.169158 7 1 0 -0.648833 1.247106 -0.601965 8 1 0 0.209932 0.196380 1.493452 9 1 0 1.890082 1.530530 0.167481 10 1 0 3.872316 0.275645 -0.408683 11 1 0 -3.872712 -0.275273 0.407481 12 1 0 -1.889610 -1.530521 -0.164859 13 1 0 -2.975884 1.293255 0.153006 14 1 0 2.975233 -1.293035 -0.156044 15 1 0 -0.209751 -0.196771 -1.492706 16 1 0 0.649206 -1.247328 0.602516 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9064989 1.3640217 1.3468539 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 213.1065512985 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) = -231.692534691 A.U. after 9 cycles Convg = 0.6585D-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 0.000239087 -0.000005496 0.000418953 2 6 -0.000237958 0.000004144 -0.000424132 3 6 0.000173240 -0.000052857 0.000324103 4 6 -0.000024591 0.000029468 -0.000035190 5 6 0.000033457 0.000015358 0.000036931 6 6 -0.000172784 0.000046924 -0.000323856 7 1 -0.000041796 0.000036572 -0.000042343 8 1 0.000026079 -0.000040962 0.000045726 9 1 -0.000003904 0.000003175 -0.000017206 10 1 0.000007989 0.000001408 -0.000003680 11 1 -0.000011141 -0.000015108 0.000004178 12 1 0.000001302 -0.000011968 0.000017446 13 1 -0.000009328 -0.000001218 0.000018331 14 1 0.000006335 -0.000013480 -0.000018114 15 1 -0.000027055 0.000043983 -0.000043404 16 1 0.000041070 -0.000039942 0.000042257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424132 RMS 0.000126705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000297297 RMS 0.000058128 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 7 8 9 10 11 DE= -1.86D-06 DEPred=-1.58D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.5989D+00 6.6126D-02 Trust test= 1.18D+00 RLast= 2.20D-02 DXMaxT set to 9.51D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.02144 0.02151 0.02153 0.02156 Eigenvalues --- 0.02156 0.02310 0.03576 0.05147 0.05522 Eigenvalues --- 0.05538 0.05915 0.06687 0.08677 0.09819 Eigenvalues --- 0.13033 0.13234 0.15634 0.15857 0.15998 Eigenvalues --- 0.16000 0.16000 0.16082 0.21858 0.21979 Eigenvalues --- 0.22001 0.23016 0.28416 0.33722 0.34127 Eigenvalues --- 0.37092 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37845 0.41350 0.46414 Eigenvalues --- 0.46499 0.75716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.28128506D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41659 -0.34911 -0.09904 0.01189 0.01967 Iteration 1 RMS(Cart)= 0.00044096 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93528 -0.00014 -0.00022 -0.00048 -0.00071 2.93458 R2 2.85016 0.00029 0.00055 0.00045 0.00100 2.85116 R3 2.05005 -0.00004 -0.00008 -0.00004 -0.00012 2.04993 R4 2.05156 -0.00004 -0.00003 -0.00008 -0.00011 2.05145 R5 2.85015 0.00030 0.00055 0.00046 0.00101 2.85116 R6 2.05155 -0.00004 -0.00002 -0.00008 -0.00011 2.05144 R7 2.05005 -0.00004 -0.00008 -0.00004 -0.00013 2.04993 R8 2.48724 -0.00005 0.00001 -0.00006 -0.00006 2.48718 R9 2.03515 0.00000 0.00004 -0.00007 -0.00003 2.03512 R10 2.02838 0.00000 0.00000 0.00000 0.00001 2.02839 R11 2.03084 -0.00001 -0.00001 -0.00001 -0.00002 2.03082 R12 2.48724 -0.00005 0.00001 -0.00008 -0.00007 2.48717 R13 2.02838 0.00000 0.00000 0.00000 0.00001 2.02839 R14 2.03084 -0.00001 -0.00001 -0.00001 -0.00002 2.03081 R15 2.03516 0.00000 0.00004 -0.00006 -0.00003 2.03513 A1 1.94349 0.00000 -0.00026 0.00018 -0.00008 1.94340 A2 1.90921 0.00001 0.00011 0.00009 0.00021 1.90942 A3 1.89061 0.00001 0.00016 0.00007 0.00023 1.89084 A4 1.91987 -0.00002 -0.00019 -0.00024 -0.00043 1.91945 A5 1.91987 -0.00002 -0.00018 -0.00015 -0.00033 1.91955 A6 1.87943 0.00003 0.00038 0.00005 0.00042 1.87986 A7 1.94342 0.00001 -0.00028 0.00021 -0.00007 1.94335 A8 1.89064 0.00001 0.00017 0.00006 0.00023 1.89087 A9 1.90920 0.00001 0.00012 0.00009 0.00021 1.90941 A10 1.91989 -0.00002 -0.00018 -0.00016 -0.00033 1.91956 A11 1.91989 -0.00003 -0.00018 -0.00025 -0.00043 1.91946 A12 1.87945 0.00003 0.00038 0.00005 0.00042 1.87988 A13 2.17876 -0.00006 -0.00018 -0.00013 -0.00030 2.17846 A14 2.01597 0.00001 -0.00018 0.00009 -0.00009 2.01588 A15 2.08831 0.00005 0.00035 0.00005 0.00039 2.08870 A16 2.12696 0.00000 0.00005 0.00000 0.00006 2.12701 A17 2.12636 -0.00002 -0.00007 -0.00005 -0.00011 2.12624 A18 2.02987 0.00002 0.00001 0.00005 0.00006 2.02993 A19 2.12695 0.00000 0.00005 0.00000 0.00005 2.12700 A20 2.12636 -0.00002 -0.00007 -0.00005 -0.00011 2.12625 A21 2.02987 0.00002 0.00001 0.00005 0.00006 2.02993 A22 2.17879 -0.00006 -0.00017 -0.00014 -0.00030 2.17848 A23 2.01595 0.00001 -0.00018 0.00010 -0.00008 2.01587 A24 2.08830 0.00005 0.00034 0.00005 0.00039 2.08869 D1 -3.14142 0.00000 0.00000 -0.00001 -0.00002 -3.14144 D2 -1.02806 -0.00002 -0.00028 -0.00004 -0.00033 -1.02838 D3 1.01602 0.00002 0.00032 0.00010 0.00043 1.01645 D4 -1.01565 -0.00002 -0.00033 -0.00014 -0.00047 -1.01612 D5 1.09771 -0.00004 -0.00061 -0.00016 -0.00078 1.09694 D6 -3.14139 0.00000 0.00000 -0.00002 -0.00002 -3.14141 D7 1.02840 0.00002 0.00027 0.00001 0.00028 1.02869 D8 -3.14142 0.00000 -0.00001 -0.00001 -0.00002 -3.14144 D9 -1.09734 0.00004 0.00060 0.00013 0.00073 -1.09661 D10 2.00223 0.00000 0.00071 -0.00021 0.00050 2.00272 D11 -1.12095 -0.00001 0.00126 -0.00115 0.00012 -1.12083 D12 -0.11735 0.00001 0.00087 -0.00029 0.00058 -0.11676 D13 3.04267 0.00000 0.00142 -0.00122 0.00020 3.04287 D14 -2.18480 0.00000 0.00063 -0.00011 0.00052 -2.18428 D15 0.97522 -0.00001 0.00118 -0.00104 0.00014 0.97535 D16 -2.00023 -0.00001 -0.00086 0.00007 -0.00078 -2.00101 D17 1.12282 0.00000 -0.00142 0.00093 -0.00049 1.12233 D18 2.18679 0.00000 -0.00077 -0.00004 -0.00080 2.18599 D19 -0.97334 0.00001 -0.00133 0.00082 -0.00051 -0.97386 D20 0.11930 -0.00001 -0.00102 0.00016 -0.00086 0.11844 D21 -3.04084 0.00000 -0.00158 0.00101 -0.00057 -3.04140 D22 3.12555 0.00001 0.00029 -0.00033 -0.00004 3.12551 D23 -0.01963 0.00001 -0.00053 0.00118 0.00066 -0.01898 D24 0.00321 0.00000 0.00088 -0.00121 -0.00033 0.00288 D25 3.14122 0.00001 0.00006 0.00030 0.00036 3.14157 D26 -3.12548 -0.00002 -0.00014 -0.00057 -0.00072 -3.12620 D27 -0.00302 -0.00001 -0.00072 0.00040 -0.00032 -0.00334 D28 0.01920 0.00000 0.00037 -0.00030 0.00006 0.01927 D29 -3.14152 0.00001 -0.00021 0.00067 0.00046 -3.14106 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-4.424255D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5082 -DE/DX = 0.0003 ! ! R3 R(1,7) 1.0848 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5082 -DE/DX = 0.0003 ! ! R6 R(2,8) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0848 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3162 -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) 1.0747 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3162 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0747 -DE/DX = 0.0 ! ! R15 R(6,12) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3535 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.3896 -DE/DX = 0.0 ! ! A3 A(2,1,15) 108.3241 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0007 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.0005 -DE/DX = 0.0 ! ! A6 A(7,1,15) 107.6836 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3498 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.3255 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.389 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.0016 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.0015 -DE/DX = 0.0 ! ! A12 A(8,2,16) 107.6846 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.8337 -DE/DX = -0.0001 ! ! A14 A(2,3,9) 115.5065 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6514 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8657 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.8312 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3029 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8655 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.8314 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3029 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.8354 -DE/DX = -0.0001 ! ! A23 A(1,6,12) 115.5055 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6509 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.9902 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -58.9034 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 58.2139 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.1924 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 62.8944 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -179.9884 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 58.9231 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) -179.9901 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -62.8728 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 114.719 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -64.2255 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -6.7234 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 174.3321 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -125.1795 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) 55.8759 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -114.6045 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 64.3331 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 125.2939 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -55.7685 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) 6.8353 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) -174.2271 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.0807 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -1.1249 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.184 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 179.9784 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.0767 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.1728 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 1.1003 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) -179.9959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652817 0.106197 -0.813943 2 6 0 1.666746 1.463249 -0.058357 3 6 0 2.397858 1.352334 1.256158 4 6 0 1.840619 1.491470 2.440421 5 6 0 1.478902 0.075734 -3.312716 6 6 0 0.921927 0.217079 -2.128588 7 1 0 2.672785 -0.222365 -0.983027 8 1 0 2.150171 2.201244 -0.691022 9 1 0 3.448275 1.125657 1.184903 10 1 0 2.404725 1.388311 3.347764 11 1 0 0.914983 0.179046 -4.220157 12 1 0 -0.128108 0.445601 -2.057561 13 1 0 2.523150 -0.152316 -3.424334 14 1 0 0.796042 1.717913 2.552249 15 1 0 1.169228 -0.631740 -0.181329 16 1 0 0.646770 1.791701 0.110902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553285 0.000000 3 C 2.528490 1.508236 0.000000 4 C 3.541912 2.504980 1.316190 0.000000 5 C 2.505003 3.542786 4.832059 5.935801 0.000000 6 C 1.508239 2.528547 3.863118 4.831554 1.316191 7 H 1.084840 2.169890 2.751219 3.917873 2.634705 8 H 2.156779 1.085634 2.138576 3.225762 3.441173 9 H 2.873735 2.198524 1.076956 2.072367 5.020891 10 H 4.419162 3.485956 2.091927 1.073372 6.851423 11 H 3.485972 4.419831 5.793578 6.851465 1.073373 12 H 2.198516 2.872964 4.264200 5.020117 2.072365 13 H 2.763774 3.830571 4.917994 6.128885 1.074672 14 H 3.829222 2.763737 2.092681 1.074673 6.128692 15 H 1.085638 2.156763 2.740885 3.439820 3.225214 16 H 2.169883 1.084841 2.137981 2.634781 3.918947 6 7 8 9 10 6 C 0.000000 7 H 2.137972 0.000000 8 H 2.740819 2.496452 0.000000 9 H 4.264642 2.668045 2.522114 0.000000 10 H 5.793177 4.628378 4.127645 2.415772 0.000000 11 H 2.091927 3.705403 4.250855 6.043866 7.807374 12 H 1.076958 3.073402 3.184378 4.875096 6.043301 13 H 2.092684 2.446891 3.626203 4.871769 6.946140 14 H 4.917172 4.448035 3.547687 3.042161 1.824648 15 H 2.138567 1.752425 3.041026 3.185764 4.249889 16 H 2.751447 3.059065 1.752433 3.073357 3.705456 11 12 13 14 15 11 H 0.000000 12 H 2.415763 0.000000 13 H 1.824647 3.042160 0.000000 14 H 6.946060 4.870645 6.496168 0.000000 15 H 4.127245 2.522696 3.546834 3.623891 0.000000 16 H 4.629328 2.667331 4.449483 2.447019 2.496283 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 -0.543994 0.169943 -0.527090 2 6 0 0.544231 -0.170166 0.527797 3 6 0 1.869902 0.453766 0.169911 4 6 0 2.956011 -0.218569 -0.147404 5 6 0 -2.956381 0.218783 0.145997 6 6 0 -1.869766 -0.453754 -0.169158 7 1 0 -0.648833 1.247106 -0.601965 8 1 0 0.209932 0.196380 1.493452 9 1 0 1.890082 1.530530 0.167481 10 1 0 3.872316 0.275645 -0.408683 11 1 0 -3.872712 -0.275273 0.407481 12 1 0 -1.889610 -1.530521 -0.164859 13 1 0 -2.975884 1.293255 0.153006 14 1 0 2.975233 -1.293035 -0.156044 15 1 0 -0.209751 -0.196771 -1.492706 16 1 0 0.649206 -1.247328 0.602516 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9064989 1.3640217 1.3468539 ********************************************************************** 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 -- -11.17274 -11.17253 -11.16818 -11.16798 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09916 -1.05408 -0.97639 -0.86641 Alpha occ. eigenvalues -- -0.76233 -0.75260 -0.65914 -0.63808 -0.61336 Alpha occ. eigenvalues -- -0.56629 -0.56531 -0.52793 -0.49668 -0.48249 Alpha occ. eigenvalues -- -0.46387 -0.37255 -0.35290 Alpha virt. eigenvalues -- 0.18364 0.19661 0.28204 0.28619 0.30480 Alpha virt. eigenvalues -- 0.32314 0.33423 0.34213 0.37389 0.37411 Alpha virt. eigenvalues -- 0.37832 0.39235 0.43773 0.51337 0.53043 Alpha virt. eigenvalues -- 0.60394 0.60435 0.85538 0.90365 0.92863 Alpha virt. eigenvalues -- 0.94063 0.98700 1.00010 1.01546 1.01873 Alpha virt. eigenvalues -- 1.09468 1.10508 1.11893 1.12369 1.12454 Alpha virt. eigenvalues -- 1.19325 1.21506 1.27301 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36140 1.36840 1.39494 1.39594 1.42249 Alpha virt. eigenvalues -- 1.43029 1.46172 1.62123 1.66290 1.72128 Alpha virt. eigenvalues -- 1.76261 1.81084 1.98556 2.16366 2.22791 Alpha virt. eigenvalues -- 2.52966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463049 0.234792 -0.082200 0.000752 -0.080086 0.273627 2 C 0.234792 5.463046 0.273670 -0.080115 0.000756 -0.082171 3 C -0.082200 0.273670 5.268904 0.544617 -0.000055 0.004460 4 C 0.000752 -0.080115 0.544617 5.195518 0.000000 -0.000055 5 C -0.080086 0.000756 -0.000055 0.000000 5.195483 0.544652 6 C 0.273627 -0.082171 0.004460 -0.000055 0.544652 5.268893 7 H 0.391649 -0.043483 -0.000094 0.000183 0.001779 -0.049633 8 H -0.049117 0.382643 -0.045512 0.000954 0.000916 0.000971 9 H -0.000142 -0.040188 0.398264 -0.041000 0.000002 -0.000032 10 H -0.000070 0.002628 -0.051141 0.396019 0.000000 0.000001 11 H 0.002628 -0.000070 0.000001 0.000000 0.396019 -0.051144 12 H -0.040194 -0.000147 -0.000032 0.000002 -0.040999 0.398257 13 H -0.001938 0.000055 -0.000001 0.000000 0.399784 -0.054796 14 H 0.000056 -0.001938 -0.054798 0.399786 0.000000 -0.000001 15 H 0.382636 -0.049122 0.000969 0.000921 0.000946 -0.045527 16 H -0.043487 0.391650 -0.049626 0.001776 0.000182 -0.000095 7 8 9 10 11 12 1 C 0.391649 -0.049117 -0.000142 -0.000070 0.002628 -0.040194 2 C -0.043483 0.382643 -0.040188 0.002628 -0.000070 -0.000147 3 C -0.000094 -0.045512 0.398264 -0.051141 0.000001 -0.000032 4 C 0.000183 0.000954 -0.041000 0.396019 0.000000 0.000002 5 C 0.001779 0.000916 0.000002 0.000000 0.396019 -0.040999 6 C -0.049633 0.000971 -0.000032 0.000001 -0.051144 0.398257 7 H 0.499303 -0.001046 0.001404 0.000000 0.000055 0.002214 8 H -0.001046 0.501029 -0.000561 -0.000059 -0.000010 0.000209 9 H 0.001404 -0.000561 0.459336 -0.002118 0.000000 0.000000 10 H 0.000000 -0.000059 -0.002118 0.466149 0.000000 0.000000 11 H 0.000055 -0.000010 0.000000 0.000000 0.466156 -0.002118 12 H 0.002214 0.000209 0.000000 0.000000 -0.002118 0.459354 13 H 0.002261 0.000061 0.000000 0.000000 -0.021674 0.002311 14 H 0.000003 0.000057 0.002311 -0.021674 0.000000 0.000000 15 H -0.022611 0.003367 0.000208 -0.000010 -0.000059 -0.000555 16 H 0.002812 -0.022613 0.002214 0.000055 0.000000 0.001408 13 14 15 16 1 C -0.001938 0.000056 0.382636 -0.043487 2 C 0.000055 -0.001938 -0.049122 0.391650 3 C -0.000001 -0.054798 0.000969 -0.049626 4 C 0.000000 0.399786 0.000921 0.001776 5 C 0.399784 0.000000 0.000946 0.000182 6 C -0.054796 -0.000001 -0.045527 -0.000095 7 H 0.002261 0.000003 -0.022611 0.002812 8 H 0.000061 0.000057 0.003367 -0.022613 9 H 0.000000 0.002311 0.000208 0.002214 10 H 0.000000 -0.021674 -0.000010 0.000055 11 H -0.021674 0.000000 -0.000059 0.000000 12 H 0.002311 0.000000 -0.000555 0.001408 13 H 0.469545 0.000000 0.000057 0.000003 14 H 0.000000 0.469547 0.000062 0.002261 15 H 0.000057 0.000062 0.501033 -0.001048 16 H 0.000003 0.002261 -0.001048 0.499309 Mulliken atomic charges: 1 1 C -0.451957 2 C -0.452006 3 C -0.207426 4 C -0.419357 5 C -0.419380 6 C -0.207406 7 H 0.215203 8 H 0.228710 9 H 0.220302 10 H 0.210220 11 H 0.210217 12 H 0.220290 13 H 0.204331 14 H 0.204330 15 H 0.228731 16 H 0.215199 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008023 2 C -0.008097 3 C 0.012876 4 C -0.004808 5 C -0.004832 6 C 0.012884 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.1641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0004 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1968 ZZ= -42.0912 XY= -0.0366 XZ= -1.6305 YZ= 0.2389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1630 YY= 2.8657 ZZ= -3.0287 XY= -0.0366 XZ= -1.6305 YZ= 0.2389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0070 YYY= 0.0007 ZZZ= 0.0032 XYY= 0.0006 XXY= 0.0073 XXZ= -0.0076 XZZ= 0.0043 YZZ= 0.0000 YYZ= 0.0014 XYZ= 0.0125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0319 YYYY= -93.2115 ZZZZ= -87.8418 XXXY= 3.9127 XXXZ= -36.2631 YYYX= -1.7151 YYYZ= 0.1309 ZZZX= -1.0305 ZZZY= 1.3254 XXYY= -183.1712 XXZZ= -217.8617 YYZZ= -33.4084 XXYZ= -1.2272 YYXZ= -0.6237 ZZXY= -0.2020 N-N= 2.131065512985D+02 E-N=-9.643883301110D+02 KE= 2.312836673144D+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 Ci||0,1|C,1.6528166253,0. 1061972135,-0.813943179|C,1.6667460052,1.4632493928,-0.058357284|C,2.3 978582812,1.3523335805,1.2561576281|C,1.8406190887,1.4914704337,2.4404 21308|C,1.4789018129,0.0757339148,-3.3127158035|C,0.9219268676,0.21707 87403,-2.1285875991|H,2.6727852871,-0.2223646154,-0.9830270831|H,2.150 1705921,2.2012444842,-0.6910224368|H,3.4482752549,1.1256573163,1.18490 25516|H,2.4047247484,1.3883109955,3.3477642058|H,0.9149826359,0.179045 8243,-4.2201574674|H,-0.1281075739,0.4456011361,-2.0575609135|H,2.5231 497636,-0.1523161382,-3.4243335805|H,0.7960423914,1.7179126954,2.55224 92844|H,1.1692282939,-0.6317404065,-0.1813286029|H,0.6467701556,1.7917 008825,0.110902352||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6925347 |RMSD=6.585e-009|RMSF=1.267e-004|Dipole=0.0000707,0.0001768,0.000023|Q uadrupole=1.9400618,-2.5619657,0.6219039,-0.8910365,-0.2760263,-0.2946 115|PG=C01 [X(C6H10)]||@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:42:10 2012.