Entering Link 1 = C:\G09W\l1.exe PID= 3548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Feb-2010 ****************************************** %chk=C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\chair_o pt_d.chk ------------------------------------------------------------ # opt=(modredundant,noeigen) freq hf/3-21g geom=connectivity ------------------------------------------------------------ 1/11=1,18=120,19=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; 1/11=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; 1/11=1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44352 -0.00258 -0.30755 H -1.80397 -0.0002 -1.3214 C -1.06959 1.21083 0.25293 H -1.3636 2.13031 -0.21841 H -0.90895 1.27679 1.31203 C -1.09075 -1.20588 0.25384 H -1.36614 -2.12854 -0.22179 H -0.8975 -1.27345 1.30665 C 1.44382 -0.00463 0.30737 H 1.80471 -0.00287 1.32104 C 1.08859 -1.20723 -0.25377 H 1.36286 -2.13037 0.22165 H 0.89513 -1.27432 -1.30654 C 1.07149 1.20932 -0.25281 H 1.36722 2.12833 0.21829 H 0.90998 1.27535 -1.31164 The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3879 estimate D2E/DX2 ! ! R3 R(1,6) 1.3739 estimate D2E/DX2 ! ! R4 R(1,11) 2.8046 estimate D2E/DX2 ! ! R5 R(1,13) 2.8433 estimate D2E/DX2 ! ! R6 R(1,14) 2.7923 estimate D2E/DX2 ! ! R7 R(3,4) 1.0743 estimate D2E/DX2 ! ! R8 R(3,5) 1.0732 estimate D2E/DX2 ! ! R9 R(3,9) 2.7924 estimate D2E/DX2 ! ! R10 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R11 R(3,15) 2.6041 estimate D2E/DX2 ! ! R12 R(3,16) 2.524 estimate D2E/DX2 ! ! R13 R(4,14) 2.6037 estimate D2E/DX2 ! ! R14 R(5,14) 2.525 estimate D2E/DX2 ! ! R15 R(6,7) 1.074 estimate D2E/DX2 ! ! R16 R(6,8) 1.0725 estimate D2E/DX2 ! ! R17 R(6,9) 2.8053 estimate D2E/DX2 ! ! R18 R(6,11) 2.2377 calc D2E/DXDY, step= 0.0026 ! ! R19 R(6,12) 2.6222 estimate D2E/DX2 ! ! R20 R(6,13) 2.5265 estimate D2E/DX2 ! ! R21 R(7,11) 2.6221 estimate D2E/DX2 ! ! R22 R(8,9) 2.8443 estimate D2E/DX2 ! ! R23 R(8,11) 2.5266 estimate D2E/DX2 ! ! R24 R(9,10) 1.076 estimate D2E/DX2 ! ! R25 R(9,11) 1.3738 estimate D2E/DX2 ! ! R26 R(9,14) 1.3878 estimate D2E/DX2 ! ! R27 R(11,12) 1.074 estimate D2E/DX2 ! ! R28 R(11,13) 1.0725 estimate D2E/DX2 ! ! R29 R(14,15) 1.0742 estimate D2E/DX2 ! ! R30 R(14,16) 1.0731 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.9572 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.2265 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.109 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.5092 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9191 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.3742 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.169 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.2655 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.2261 estimate D2E/DX2 ! ! A11 A(10,9,14) 117.9568 estimate D2E/DX2 ! ! A12 A(11,9,14) 122.1045 estimate D2E/DX2 ! ! A13 A(9,11,12) 120.3709 estimate D2E/DX2 ! ! A14 A(9,11,13) 120.1551 estimate D2E/DX2 ! ! A15 A(12,11,13) 115.2662 estimate D2E/DX2 ! ! A16 A(9,14,15) 119.8306 estimate D2E/DX2 ! ! A17 A(9,14,16) 119.5021 estimate D2E/DX2 ! ! A18 A(15,14,16) 114.9301 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 15.0064 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 166.9595 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.8454 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -28.2015 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -13.0737 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -168.9853 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -177.8737 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 26.2146 estimate D2E/DX2 ! ! D9 D(10,9,11,12) -13.0988 estimate D2E/DX2 ! ! D10 D(10,9,11,13) -168.9655 estimate D2E/DX2 ! ! D11 D(14,9,11,12) -177.8757 estimate D2E/DX2 ! ! D12 D(14,9,11,13) 26.2577 estimate D2E/DX2 ! ! D13 D(10,9,14,15) 15.0211 estimate D2E/DX2 ! ! D14 D(10,9,14,16) 166.9947 estimate D2E/DX2 ! ! D15 D(11,9,14,15) 179.837 estimate D2E/DX2 ! ! D16 D(11,9,14,16) -28.1894 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443515 -0.002581 -0.307547 2 1 0 -1.803973 -0.000203 -1.321402 3 6 0 -1.069594 1.210827 0.252932 4 1 0 -1.363602 2.130313 -0.218414 5 1 0 -0.908952 1.276786 1.312032 6 6 0 -1.090747 -1.205877 0.253842 7 1 0 -1.366144 -2.128541 -0.221794 8 1 0 -0.897500 -1.273452 1.306654 9 6 0 1.443822 -0.004628 0.307370 10 1 0 1.804708 -0.002871 1.321041 11 6 0 1.088592 -1.207232 -0.253767 12 1 0 1.362857 -2.130366 0.221647 13 1 0 0.895132 -1.274318 -1.306545 14 6 0 1.071486 1.209321 -0.252810 15 1 0 1.367223 2.128326 0.218294 16 1 0 0.909983 1.275345 -1.311635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076029 0.000000 3 C 1.387916 2.117648 0.000000 4 H 2.136251 2.439182 1.074274 0.000000 5 H 2.132035 3.060513 1.073242 1.810381 0.000000 6 C 1.373872 2.108017 2.416796 3.380479 2.704890 7 H 2.129095 2.435293 3.385953 4.258856 3.762698 8 H 2.125768 3.057701 2.703994 3.758816 2.550269 9 C 2.952091 3.633330 2.792410 3.565957 2.861278 10 H 3.633628 4.472705 3.297807 4.118081 3.000259 11 C 2.804576 3.311147 3.280475 4.141704 3.551374 12 H 3.561354 4.116723 4.132961 5.077462 4.237776 13 H 2.843340 2.984754 3.531014 4.228170 4.076738 14 C 2.792299 3.297439 2.200000 2.603663 2.524959 15 H 3.566164 4.117983 2.604051 2.765524 2.665025 16 H 2.860112 2.998779 2.524036 2.663699 3.192515 6 7 8 9 10 6 C 0.000000 7 H 1.073956 0.000000 8 H 1.072531 1.812997 0.000000 9 C 2.805334 3.561871 2.844339 0.000000 10 H 3.312068 4.117416 2.986052 1.075998 0.000000 11 C 2.237675 2.622129 2.526630 1.373797 2.107920 12 H 2.622192 2.764795 2.649671 2.129006 2.435187 13 H 2.526501 2.649481 3.168964 2.125534 3.057468 14 C 3.281026 4.133319 3.531713 1.387843 2.117554 15 H 4.142438 5.077981 4.229136 2.136187 2.439149 16 H 3.551070 4.237328 4.076616 2.131782 3.060287 11 12 13 14 15 11 C 0.000000 12 H 1.073973 0.000000 13 H 1.072506 1.812996 0.000000 14 C 2.416614 3.385782 2.703687 0.000000 15 H 3.380299 4.258696 3.758456 1.074229 0.000000 16 H 2.704473 3.762303 2.549712 1.073105 1.810339 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 -1.443515 -0.002581 -0.307547 2 1 0 -1.803973 -0.000203 -1.321402 3 6 0 -1.069594 1.210827 0.252932 4 1 0 -1.363602 2.130313 -0.218414 5 1 0 -0.908952 1.276786 1.312032 6 6 0 -1.090747 -1.205877 0.253842 7 1 0 -1.366144 -2.128541 -0.221794 8 1 0 -0.897500 -1.273452 1.306654 9 6 0 1.443822 -0.004628 0.307370 10 1 0 1.804708 -0.002871 1.321041 11 6 0 1.088592 -1.207232 -0.253767 12 1 0 1.362857 -2.130366 0.221647 13 1 0 0.895132 -1.274318 -1.306545 14 6 0 1.071486 1.209321 -0.252810 15 1 0 1.367223 2.128326 0.218294 16 1 0 0.909983 1.275345 -1.311635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5581895 3.6265491 2.3149575 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.2923357326 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.614535512 A.U. after 12 cycles Convg = 0.5646D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17164 -11.17091 -11.16876 -11.16804 -11.15326 Alpha occ. eigenvalues -- -11.15320 -1.08859 -1.04010 -0.93879 -0.88011 Alpha occ. eigenvalues -- -0.75758 -0.74718 -0.65298 -0.63743 -0.60305 Alpha occ. eigenvalues -- -0.57945 -0.52967 -0.51340 -0.50370 -0.49552 Alpha occ. eigenvalues -- -0.47927 -0.30495 -0.29752 Alpha virt. eigenvalues -- 0.15385 0.17131 0.28195 0.28799 0.31355 Alpha virt. eigenvalues -- 0.31783 0.32705 0.32972 0.37679 0.38193 Alpha virt. eigenvalues -- 0.38735 0.38766 0.41725 0.53986 0.54001 Alpha virt. eigenvalues -- 0.58325 0.58740 0.87405 0.87980 0.88644 Alpha virt. eigenvalues -- 0.93186 0.98286 0.99862 1.05989 1.07097 Alpha virt. eigenvalues -- 1.07188 1.08200 1.11453 1.13347 1.18038 Alpha virt. eigenvalues -- 1.24054 1.30050 1.30403 1.31657 1.33954 Alpha virt. eigenvalues -- 1.34777 1.38084 1.40359 1.40979 1.43297 Alpha virt. eigenvalues -- 1.46197 1.51262 1.60705 1.64457 1.65941 Alpha virt. eigenvalues -- 1.75678 1.85633 1.96955 2.22697 2.25910 Alpha virt. eigenvalues -- 2.65013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270452 0.405704 0.429264 -0.045917 -0.051652 0.453190 2 H 0.405704 0.463722 -0.040455 -0.002115 0.002176 -0.041053 3 C 0.429264 -0.040455 5.298561 0.389297 0.396184 -0.105305 4 H -0.045917 -0.002115 0.389297 0.472005 -0.023673 0.003061 5 H -0.051652 0.002176 0.396184 -0.023673 0.470833 0.000671 6 C 0.453190 -0.041053 -0.105305 0.003061 0.000671 5.298514 7 H -0.046604 -0.002117 0.003005 -0.000057 -0.000015 0.390412 8 H -0.051881 0.002194 0.000498 -0.000013 0.001806 0.397972 9 C -0.037021 0.000027 -0.035821 0.000497 -0.003351 -0.033402 10 H 0.000026 0.000003 0.000173 -0.000007 0.000248 0.000083 11 C -0.033476 0.000082 -0.016527 0.000123 0.000312 0.079914 12 H 0.000452 -0.000006 0.000110 0.000000 -0.000005 -0.005400 13 H -0.003660 0.000260 0.000300 -0.000005 0.000002 -0.010560 14 C -0.035828 0.000174 0.112924 -0.007070 -0.011636 -0.016500 15 H 0.000497 -0.000007 -0.007056 -0.000014 -0.000205 0.000122 16 H -0.003362 0.000249 -0.011674 -0.000206 0.000497 0.000312 7 8 9 10 11 12 1 C -0.046604 -0.051881 -0.037021 0.000026 -0.033476 0.000452 2 H -0.002117 0.002194 0.000027 0.000003 0.000082 -0.000006 3 C 0.003005 0.000498 -0.035821 0.000173 -0.016527 0.000110 4 H -0.000057 -0.000013 0.000497 -0.000007 0.000123 0.000000 5 H -0.000015 0.001806 -0.003351 0.000248 0.000312 -0.000005 6 C 0.390412 0.397972 -0.033402 0.000083 0.079914 -0.005400 7 H 0.469844 -0.023471 0.000451 -0.000006 -0.005399 -0.000052 8 H -0.023471 0.467785 -0.003645 0.000259 -0.010548 -0.000234 9 C 0.000451 -0.003645 5.270431 0.405712 0.453192 -0.046608 10 H -0.000006 0.000259 0.405712 0.463751 -0.041058 -0.002121 11 C -0.005399 -0.010548 0.453192 -0.041058 5.298600 0.390426 12 H -0.000052 -0.000234 -0.046608 -0.002121 0.390426 0.469864 13 H -0.000234 0.000482 -0.051921 0.002196 0.397995 -0.023473 14 C 0.000110 0.000300 0.429253 -0.040466 -0.105342 0.003007 15 H 0.000000 -0.000005 -0.045909 -0.002115 0.003062 -0.000057 16 H -0.000005 0.000002 -0.051680 0.002178 0.000675 -0.000015 13 14 15 16 1 C -0.003660 -0.035828 0.000497 -0.003362 2 H 0.000260 0.000174 -0.000007 0.000249 3 C 0.000300 0.112924 -0.007056 -0.011674 4 H -0.000005 -0.007070 -0.000014 -0.000206 5 H 0.000002 -0.011636 -0.000205 0.000497 6 C -0.010560 -0.016500 0.000122 0.000312 7 H -0.000234 0.000110 0.000000 -0.000005 8 H 0.000482 0.000300 -0.000005 0.000002 9 C -0.051921 0.429253 -0.045909 -0.051680 10 H 0.002196 -0.040466 -0.002115 0.002178 11 C 0.397995 -0.105342 0.003062 0.000675 12 H -0.023473 0.003007 -0.000057 -0.000015 13 H 0.467862 0.000495 -0.000013 0.001809 14 C 0.000495 5.298514 0.389315 0.396201 15 H -0.000013 0.389315 0.471939 -0.023662 16 H 0.001809 0.396201 -0.023662 0.470820 Mulliken atomic charges: 1 1 C -0.250185 2 H 0.211163 3 C -0.413479 4 H 0.214096 5 H 0.217805 6 C -0.412034 7 H 0.214138 8 H 0.218498 9 C -0.250205 10 H 0.211144 11 C -0.412031 12 H 0.214111 13 H 0.218465 14 C -0.413452 15 H 0.214108 16 H 0.217858 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039022 3 C 0.018423 6 C 0.020602 9 C -0.039061 11 C 0.020545 14 C 0.018513 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.4840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0045 Z= -0.0002 Tot= 0.0046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9309 YY= -35.6268 ZZ= -36.5855 XY= 0.0076 XZ= 1.8985 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2165 YY= 3.0876 ZZ= 2.1289 XY= 0.0076 XZ= 1.8985 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0054 YYY= -0.3253 ZZZ= 0.0004 XYY= -0.0006 XXY= 0.3419 XXZ= 0.0042 XZZ= -0.0036 YZZ= -0.0297 YYZ= 0.0010 XYZ= -0.0727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -446.1174 YYYY= -307.8223 ZZZZ= -87.1526 XXXY= 0.0564 XXXZ= 13.6298 YYYX= 0.0210 YYYZ= -0.0106 ZZZX= 2.5989 ZZZY= -0.0025 XXYY= -116.9750 XXZZ= -79.3507 YYZZ= -68.7687 XXYZ= -0.0018 YYXZ= 4.1444 ZZXY= 0.0002 N-N= 2.272923357326D+02 E-N=-9.928491501324D+02 KE= 2.311055652604D+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 -0.000049793 -0.000237279 0.000099020 2 1 0.000004212 -0.000003662 0.000026597 3 6 0.016926681 0.000081632 -0.003873679 4 1 0.000035707 -0.000003410 -0.000002651 5 1 -0.000023332 -0.000005731 -0.000054617 6 6 0.006995382 0.000163595 -0.001776305 7 1 -0.000052122 -0.000013170 0.000015914 8 1 -0.000012969 0.000034584 -0.000058834 9 6 -0.000001804 -0.000233396 0.000014049 10 1 0.000016031 -0.000000127 -0.000006617 11 6 -0.006920718 0.000059495 0.001725448 12 1 0.000040452 -0.000010350 -0.000025150 13 1 -0.000006340 0.000008118 0.000042217 14 6 -0.016962672 0.000105377 0.003912861 15 1 -0.000041354 0.000028203 0.000011463 16 1 0.000052638 0.000026120 -0.000049716 ------------------------------------------------------------------- Cartesian Forces: Max 0.016962672 RMS 0.003839821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005255631 RMS 0.001288466 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018455 RMS(Int)= 0.00052137 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443439 -0.002618 -0.307599 2 1 0 -1.803950 -0.000236 -1.321435 3 6 0 -1.069198 1.210949 0.252858 4 1 0 -1.363630 2.130474 -0.218571 5 1 0 -0.908887 1.276845 1.312174 6 6 0 -1.090752 -1.205974 0.253850 7 1 0 -1.366214 -2.128613 -0.221720 8 1 0 -0.897482 -1.273554 1.306669 9 6 0 1.443745 -0.004666 0.307422 10 1 0 1.804685 -0.002904 1.321074 11 6 0 1.088598 -1.207329 -0.253775 12 1 0 1.362928 -2.130439 0.221573 13 1 0 0.895115 -1.274421 -1.306560 14 6 0 1.071090 1.209445 -0.252736 15 1 0 1.367251 2.128487 0.218450 16 1 0 0.909918 1.275404 -1.311777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076029 0.000000 3 C 1.388134 2.117836 0.000000 4 H 2.136441 2.439286 1.074458 0.000000 5 H 2.132237 3.060713 1.073401 1.810705 0.000000 6 C 1.373928 2.108075 2.417020 3.380759 2.705091 7 H 2.129130 2.435360 3.386166 4.259089 3.762861 8 H 2.125843 3.057770 2.704212 3.759130 2.550431 9 C 2.951964 3.633280 2.792057 3.566069 2.861237 10 H 3.633578 4.472707 3.297534 4.118255 3.000219 11 C 2.804538 3.311164 3.280370 4.141931 3.551515 12 H 3.561368 4.116765 4.132928 5.077718 4.237940 13 H 2.843279 2.984748 3.530917 4.228351 4.076904 14 C 2.791946 3.297166 2.199195 2.603329 2.524638 15 H 3.566275 4.118158 2.603717 2.765628 2.665020 16 H 2.860071 2.998738 2.523715 2.663694 3.192675 6 7 8 9 10 6 C 0.000000 7 H 1.073922 0.000000 8 H 1.072543 1.812955 0.000000 9 C 2.805297 3.561884 2.844279 0.000000 10 H 3.312084 4.117458 2.986046 1.075998 0.000000 11 C 2.237688 2.622193 2.526635 1.373853 2.107978 12 H 2.622255 2.764911 2.649743 2.129041 2.435254 13 H 2.526505 2.649553 3.168970 2.125608 3.057537 14 C 3.280921 4.133285 3.531615 1.388061 2.117742 15 H 4.142664 5.078236 4.229317 2.136377 2.439253 16 H 3.551212 4.237492 4.076781 2.131984 3.060488 11 12 13 14 15 11 C 0.000000 12 H 1.073939 0.000000 13 H 1.072517 1.812955 0.000000 14 C 2.416838 3.385995 2.703905 0.000000 15 H 3.380579 4.258929 3.758770 1.074414 0.000000 16 H 2.704674 3.762465 2.549873 1.073264 1.810663 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 -1.443439 -0.002614 -0.307599 2 1 0 -1.803950 -0.000231 -1.321435 3 6 0 -1.069196 1.210954 0.252858 4 1 0 -1.363627 2.130479 -0.218571 5 1 0 -0.908885 1.276849 1.312174 6 6 0 -1.090754 -1.205970 0.253850 7 1 0 -1.366218 -2.128609 -0.221720 8 1 0 -0.897484 -1.273551 1.306669 9 6 0 1.443745 -0.004665 0.307422 10 1 0 1.804685 -0.002904 1.321074 11 6 0 1.088596 -1.207328 -0.253775 12 1 0 1.362925 -2.130438 0.221573 13 1 0 0.895113 -1.274420 -1.306560 14 6 0 1.071092 1.209446 -0.252736 15 1 0 1.367254 2.128487 0.218450 16 1 0 0.909920 1.275405 -1.311777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5574985 3.6271797 2.3150609 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.2880082618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.614561704 A.U. after 8 cycles Convg = 0.8496D-08 -V/T = 2.0022 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 -0.000007956 -0.000312640 0.000189245 2 1 0.000007888 -0.000001931 0.000028520 3 6 0.016954342 0.000102104 -0.003873216 4 1 0.000083458 -0.000109694 0.000070087 5 1 -0.000047427 0.000002913 -0.000170464 6 6 0.006870010 0.000327563 -0.001793685 7 1 -0.000051935 -0.000032964 -0.000005592 8 1 -0.000000481 0.000041202 -0.000071858 9 6 -0.000043877 -0.000308696 -0.000076293 10 1 0.000012339 0.000001619 -0.000008540 11 6 -0.006795021 0.000223356 0.001742869 12 1 0.000040239 -0.000030125 -0.000003642 13 1 -0.000018822 0.000014748 0.000055218 14 6 -0.016990282 0.000125940 0.003912653 15 1 -0.000089377 -0.000078106 -0.000061317 16 1 0.000076901 0.000034712 0.000066015 ------------------------------------------------------------------- Cartesian Forces: Max 0.016990282 RMS 0.003836711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005220265 RMS 0.001277305 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00020227 RMS(Int)= 0.00052142 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443438 -0.002511 -0.307626 2 1 0 -1.803956 -0.000083 -1.321459 3 6 0 -1.069590 1.210905 0.252979 4 1 0 -1.363651 2.130414 -0.218222 5 1 0 -0.908875 1.276748 1.312079 6 6 0 -1.090362 -1.205984 0.253720 7 1 0 -1.366167 -2.128680 -0.222019 8 1 0 -0.897471 -1.273537 1.306760 9 6 0 1.443744 -0.004558 0.307449 10 1 0 1.804692 -0.002751 1.321098 11 6 0 1.088208 -1.207339 -0.253644 12 1 0 1.362880 -2.130506 0.221873 13 1 0 0.895104 -1.274403 -1.306650 14 6 0 1.071482 1.209400 -0.252857 15 1 0 1.367272 2.128427 0.218102 16 1 0 0.909906 1.275307 -1.311683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076029 0.000000 3 C 1.387954 2.117697 0.000000 4 H 2.136288 2.439266 1.074244 0.000000 5 H 2.132066 3.060554 1.073246 1.810356 0.000000 6 C 1.374089 2.108222 2.416979 3.380676 2.705000 7 H 2.129295 2.435437 3.386209 4.259097 3.762913 8 H 2.125988 3.057929 2.704168 3.758959 2.550316 9 C 2.951972 3.633307 2.792340 3.565937 2.861092 10 H 3.633605 4.472746 3.297777 4.118045 3.000107 11 C 2.804239 3.310937 3.280344 4.141674 3.551129 12 H 3.561482 4.116968 4.133147 5.077706 4.237783 13 H 2.843332 2.984800 3.531178 4.228407 4.076819 14 C 2.792230 3.297409 2.200014 2.603717 2.524951 15 H 3.566143 4.117948 2.604104 2.765560 2.665144 16 H 2.859926 2.998627 2.524028 2.663818 3.192506 6 7 8 9 10 6 C 0.000000 7 H 1.074134 0.000000 8 H 1.072690 1.813315 0.000000 9 C 2.804997 3.561998 2.844331 0.000000 10 H 3.311858 4.117660 2.986098 1.075998 0.000000 11 C 2.236870 2.621798 2.526295 1.374013 2.108126 12 H 2.621861 2.764912 2.649635 2.129206 2.435330 13 H 2.526165 2.649445 3.169107 2.125753 3.057697 14 C 3.280895 4.133505 3.531877 1.387882 2.117603 15 H 4.142407 5.078224 4.229373 2.136225 2.439233 16 H 3.550826 4.237334 4.076697 2.131812 3.060328 11 12 13 14 15 11 C 0.000000 12 H 1.074150 0.000000 13 H 1.072664 1.813314 0.000000 14 C 2.416796 3.386038 2.703861 0.000000 15 H 3.380496 4.258937 3.758599 1.074200 0.000000 16 H 2.704583 3.762518 2.549758 1.073109 1.810314 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 -1.443438 -0.002518 -0.307626 2 1 0 -1.803956 -0.000090 -1.321459 3 6 0 -1.069588 1.210897 0.252979 4 1 0 -1.363648 2.130407 -0.218222 5 1 0 -0.908873 1.276740 1.312079 6 6 0 -1.090364 -1.205992 0.253720 7 1 0 -1.366170 -2.128687 -0.222019 8 1 0 -0.897473 -1.273544 1.306760 9 6 0 1.443744 -0.004569 0.307449 10 1 0 1.804692 -0.002763 1.321098 11 6 0 1.088206 -1.207349 -0.253644 12 1 0 1.362877 -2.130517 0.221873 13 1 0 0.895102 -1.274413 -1.306650 14 6 0 1.071484 1.209389 -0.252857 15 1 0 1.367275 2.128416 0.218102 16 1 0 0.909908 1.275297 -1.311683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5575901 3.6271840 2.3150942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.2890132832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.614545745 A.U. after 8 cycles Convg = 0.9514D-08 -V/T = 2.0022 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 -0.000009474 -0.000188484 0.000193163 2 1 0.000009314 -0.000008035 0.000028741 3 6 0.016799992 -0.000066119 -0.003890726 4 1 0.000037217 0.000013117 -0.000021589 5 1 -0.000011299 -0.000006614 -0.000062100 6 6 0.007017445 0.000153684 -0.001779344 7 1 -0.000005861 0.000090488 0.000085576 8 1 -0.000040948 0.000028574 -0.000175228 9 6 -0.000042236 -0.000184685 -0.000080164 10 1 0.000010929 -0.000004494 -0.000008764 11 6 -0.006942661 0.000049859 0.001728652 12 1 -0.000005674 0.000093320 -0.000094809 13 1 0.000021655 0.000001994 0.000158533 14 6 -0.016836193 -0.000042590 0.003929882 15 1 -0.000042807 0.000044740 0.000030401 16 1 0.000040603 0.000025245 -0.000042224 ------------------------------------------------------------------- Cartesian Forces: Max 0.016836193 RMS 0.003819178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005201367 RMS 0.001274517 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- -0.04040 0.00057 0.01652 0.01786 0.02023 Eigenvalues --- 0.02037 0.02068 0.02078 0.02273 0.02329 Eigenvalues --- 0.02400 0.02406 0.02540 0.02540 0.02593 Eigenvalues --- 0.02855 0.11087 0.13958 0.14137 0.14958 Eigenvalues --- 0.15242 0.15371 0.15561 0.15729 0.15769 Eigenvalues --- 0.15801 0.16131 0.19223 0.32891 0.33130 Eigenvalues --- 0.33841 0.33906 0.34396 0.35140 0.36103 Eigenvalues --- 0.36470 0.36481 0.36685 0.43582 0.44900 Eigenvalues --- 0.44984 0.470591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.08362942D-02 EMin=-4.04034840D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.01625025 RMS(Int)= 0.00075069 Iteration 2 RMS(Cart)= 0.00060827 RMS(Int)= 0.00056328 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00056328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00003 0.00000 -0.00023 -0.00023 2.03317 R2 2.62278 0.00162 0.00000 0.03360 0.03360 2.65639 R3 2.59624 0.00075 0.00000 -0.02952 -0.02960 2.56664 R4 5.29988 -0.00114 0.00000 0.02915 0.02922 5.32910 R5 5.37313 -0.00041 0.00000 -0.01465 -0.01457 5.35856 R6 5.27668 -0.00249 0.00000 -0.05782 -0.05784 5.21884 R7 2.03008 0.00114 0.00000 0.00329 0.00324 2.03332 R8 2.02813 0.00099 0.00000 0.00128 0.00128 2.02942 R9 5.27689 -0.00249 0.00000 -0.05786 -0.05788 5.21901 R10 4.15740 -0.00526 0.00000 -0.13828 -0.13850 4.01889 R11 4.92094 -0.00209 0.00000 -0.07734 -0.07726 4.84369 R12 4.76974 -0.00206 0.00000 -0.04526 -0.04527 4.72447 R13 4.92021 -0.00209 0.00000 -0.07719 -0.07710 4.84311 R14 4.77148 -0.00211 0.00000 -0.04557 -0.04558 4.72590 R15 2.02948 0.00025 0.00000 -0.00146 -0.00144 2.02805 R16 2.02679 0.00047 0.00000 0.00026 0.00024 2.02703 R17 5.30131 -0.00117 0.00000 0.02895 0.02903 5.33034 R18 4.22859 -0.00206 0.00000 0.07834 0.07822 4.30681 R19 4.95522 -0.00042 0.00000 0.04867 0.04862 5.00384 R20 4.77439 -0.00093 0.00000 0.01444 0.01447 4.78886 R21 4.95511 -0.00044 0.00000 0.04869 0.04864 5.00375 R22 5.37502 -0.00045 0.00000 -0.01484 -0.01476 5.36027 R23 4.77464 -0.00092 0.00000 0.01451 0.01453 4.78917 R24 2.03334 0.00000 0.00000 -0.00020 -0.00020 2.03314 R25 2.59610 0.00086 0.00000 -0.02943 -0.02951 2.56659 R26 2.62264 0.00169 0.00000 0.03365 0.03366 2.65630 R27 2.02951 0.00023 0.00000 -0.00147 -0.00145 2.02807 R28 2.02674 0.00049 0.00000 0.00028 0.00026 2.02700 R29 2.03000 0.00117 0.00000 0.00333 0.00327 2.03327 R30 2.02787 0.00106 0.00000 0.00134 0.00134 2.02922 A1 2.05874 -0.00001 0.00000 -0.00265 -0.00263 2.05611 A2 2.06344 0.00006 0.00000 0.00383 0.00382 2.06726 A3 2.13120 -0.00015 0.00000 -0.00322 -0.00326 2.12795 A4 2.09137 -0.00084 0.00000 -0.01986 -0.02138 2.07000 A5 2.08583 -0.00073 0.00000 -0.01710 -0.01866 2.06717 A6 2.00572 0.00019 0.00000 -0.00643 -0.00828 1.99744 A7 2.10093 -0.00025 0.00000 0.00917 0.00862 2.10954 A8 2.09734 -0.00022 0.00000 0.01005 0.00947 2.10682 A9 2.01176 -0.00004 0.00000 0.00267 0.00210 2.01386 A10 2.06343 0.00007 0.00000 0.00385 0.00384 2.06727 A11 2.05874 0.00000 0.00000 -0.00264 -0.00262 2.05611 A12 2.13112 -0.00017 0.00000 -0.00325 -0.00328 2.12784 A13 2.10087 -0.00023 0.00000 0.00923 0.00867 2.10953 A14 2.09710 -0.00021 0.00000 0.01012 0.00954 2.10664 A15 2.01177 -0.00005 0.00000 0.00266 0.00209 2.01386 A16 2.09144 -0.00084 0.00000 -0.01987 -0.02138 2.07006 A17 2.08571 -0.00070 0.00000 -0.01703 -0.01860 2.06711 A18 2.00591 0.00017 0.00000 -0.00646 -0.00832 1.99759 D1 0.26191 0.00168 0.00000 0.05681 0.05629 0.31820 D2 2.91399 -0.00141 0.00000 -0.04389 -0.04348 2.87051 D3 3.13889 0.00127 0.00000 0.04849 0.04802 -3.09627 D4 -0.49221 -0.00183 0.00000 -0.05221 -0.05175 -0.54396 D5 -0.22818 -0.00056 0.00000 0.03558 0.03564 -0.19254 D6 -2.94935 0.00084 0.00000 -0.02493 -0.02509 -2.97444 D7 -3.10448 -0.00014 0.00000 0.04486 0.04490 -3.05958 D8 0.45753 0.00127 0.00000 -0.01565 -0.01582 0.44171 D9 -0.22862 -0.00054 0.00000 0.03563 0.03569 -0.19293 D10 -2.94900 0.00081 0.00000 -0.02505 -0.02521 -2.97422 D11 -3.10452 -0.00012 0.00000 0.04487 0.04491 -3.05961 D12 0.45828 0.00123 0.00000 -0.01582 -0.01599 0.44229 D13 0.26217 0.00166 0.00000 0.05675 0.05623 0.31840 D14 2.91461 -0.00142 0.00000 -0.04398 -0.04357 2.87104 D15 3.13875 0.00126 0.00000 0.04848 0.04800 -3.09643 D16 -0.49200 -0.00182 0.00000 -0.05225 -0.05180 -0.54379 Item Value Threshold Converged? Maximum Force 0.005256 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.071179 0.001800 NO RMS Displacement 0.016271 0.001200 NO Predicted change in Energy=-3.541611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443021 -0.007988 -0.307814 2 1 0 -1.805503 0.001347 -1.320780 3 6 0 -1.031928 1.213766 0.252819 4 1 0 -1.359236 2.128641 -0.209372 5 1 0 -0.911053 1.272618 1.318292 6 6 0 -1.112785 -1.201449 0.250152 7 1 0 -1.371399 -2.124883 -0.231653 8 1 0 -0.894665 -1.274731 1.297838 9 6 0 1.443296 -0.010039 0.307688 10 1 0 1.806143 -0.001311 1.320509 11 6 0 1.110699 -1.202894 -0.250104 12 1 0 1.368117 -2.126789 0.231484 13 1 0 0.892315 -1.275668 -1.297754 14 6 0 1.033824 1.212319 -0.252701 15 1 0 1.362755 2.126691 0.209276 16 1 0 0.912217 1.271219 -1.317981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075909 0.000000 3 C 1.405699 2.131805 0.000000 4 H 2.140536 2.441263 1.075987 0.000000 5 H 2.137092 3.062821 1.073921 1.807596 0.000000 6 C 1.358209 2.096283 2.416569 3.370668 2.702337 7 H 2.119476 2.428065 3.390654 4.253601 3.762614 8 H 2.117416 3.052075 2.702503 3.751060 2.547483 9 C 2.951216 3.634108 2.761782 3.563073 2.865220 10 H 3.634356 4.474417 3.266653 4.110579 3.001008 11 C 2.820038 3.331783 3.268643 4.147453 3.560267 12 H 3.561272 4.124361 4.113390 5.073608 4.234588 13 H 2.835628 2.984882 3.507744 4.224143 4.073033 14 C 2.761693 3.266347 2.126707 2.562862 2.500840 15 H 3.563231 4.110477 2.563169 2.753998 2.670123 16 H 2.864254 2.999765 2.500083 2.669024 3.205347 6 7 8 9 10 6 C 0.000000 7 H 1.073196 0.000000 8 H 1.072657 1.813665 0.000000 9 C 2.820695 3.561737 2.836530 0.000000 10 H 3.332587 4.124990 2.986046 1.075891 0.000000 11 C 2.279065 2.647871 2.534319 1.358181 2.096251 12 H 2.647920 2.778390 2.642593 2.119455 2.428065 13 H 2.534156 2.642374 3.151254 2.117273 3.051946 14 C 3.269108 4.113692 3.508370 1.405654 2.131752 15 H 4.148070 5.074042 4.224995 2.140511 2.441276 16 H 3.560022 4.234209 4.072983 2.136929 3.062690 11 12 13 14 15 11 C 0.000000 12 H 1.073207 0.000000 13 H 1.072641 1.813660 0.000000 14 C 2.416437 3.390550 2.702266 0.000000 15 H 3.370563 4.253541 3.750800 1.075962 0.000000 16 H 2.702034 3.762332 2.547045 1.073815 1.807575 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 -1.443626 -0.008520 -0.304984 2 1 0 -1.808097 0.000782 -1.317236 3 6 0 -1.031525 1.213268 0.254835 4 1 0 -1.359808 2.128116 -0.206717 5 1 0 -0.908564 1.272134 1.320068 6 6 0 -1.112206 -1.201953 0.252339 7 1 0 -1.371697 -2.125410 -0.228952 8 1 0 -0.892025 -1.275213 1.299596 9 6 0 1.443894 -0.010352 0.304853 10 1 0 1.808726 -0.001591 1.316960 11 6 0 1.110292 -1.203234 -0.252279 12 1 0 1.368724 -2.127108 0.228807 13 1 0 0.889857 -1.276031 -1.299498 14 6 0 1.033231 1.211973 -0.254738 15 1 0 1.362999 2.126372 0.206588 16 1 0 0.909529 1.270858 -1.319777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5660419 3.6478410 2.3245463 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.5960448942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.617912682 A.U. after 11 cycles Convg = 0.5154D-08 -V/T = 2.0021 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 0.000640982 -0.003383208 -0.000983739 2 1 -0.000068451 0.000381594 -0.000030565 3 6 0.028933104 0.002907388 -0.007094501 4 1 0.000648211 -0.000170609 0.000764852 5 1 -0.000195422 0.000324796 0.000279374 6 6 -0.005885109 0.000277731 0.001730963 7 1 -0.000135147 -0.000470499 -0.000343301 8 1 0.001093356 0.000141797 -0.000779228 9 6 -0.000697232 -0.003391436 0.001052361 10 1 0.000083134 0.000383301 0.000040788 11 6 0.005949377 0.000204342 -0.001764639 12 1 0.000125551 -0.000466782 0.000339698 13 1 -0.001104497 0.000125559 0.000770610 14 6 -0.028959475 0.002941323 0.007138175 15 1 -0.000656361 -0.000151454 -0.000760714 16 1 0.000227976 0.000346157 -0.000360132 ------------------------------------------------------------------- Cartesian Forces: Max 0.028959475 RMS 0.006297486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009590300 RMS 0.002272181 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.38D-03 DEPred=-3.54D-03 R= 9.54D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9969D-01 Trust test= 9.54D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.03704 0.00060 0.01654 0.01781 0.02020 Eigenvalues --- 0.02030 0.02070 0.02083 0.02293 0.02313 Eigenvalues --- 0.02388 0.02403 0.02486 0.02663 0.02766 Eigenvalues --- 0.02903 0.10904 0.13698 0.14124 0.14897 Eigenvalues --- 0.15117 0.15378 0.15417 0.15714 0.15743 Eigenvalues --- 0.15772 0.16122 0.19156 0.32602 0.33118 Eigenvalues --- 0.33870 0.33954 0.34239 0.34883 0.36124 Eigenvalues --- 0.36471 0.36481 0.36702 0.43288 0.44901 Eigenvalues --- 0.44947 0.470561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.21822197D-02 EMin=-3.70368458D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.02598243 RMS(Int)= 0.00262335 Iteration 2 RMS(Cart)= 0.00150645 RMS(Int)= 0.00146082 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00146081 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00146081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.00006 0.00000 0.00027 0.00027 2.03344 R2 2.65639 0.00522 0.00000 0.07090 0.07071 2.72709 R3 2.56664 0.00036 0.00000 -0.04723 -0.04759 2.51905 R4 5.32910 0.00002 0.00000 0.04901 0.04902 5.37812 R5 5.35856 -0.00088 0.00000 -0.03202 -0.03141 5.32716 R6 5.21884 -0.00325 0.00000 -0.08559 -0.08521 5.13363 R7 2.03332 0.00189 0.00000 0.01013 0.01012 2.04344 R8 2.02942 0.00204 0.00000 0.00939 0.00942 2.03883 R9 5.21901 -0.00325 0.00000 -0.08562 -0.08524 5.13377 R10 4.01889 -0.00959 0.00000 -0.22220 -0.22295 3.79595 R11 4.84369 -0.00440 0.00000 -0.12379 -0.12377 4.71992 R12 4.72447 -0.00324 0.00000 -0.07801 -0.07805 4.64642 R13 4.84311 -0.00440 0.00000 -0.12361 -0.12359 4.71951 R14 4.72590 -0.00329 0.00000 -0.07838 -0.07842 4.64748 R15 2.02805 -0.00023 0.00000 -0.00502 -0.00497 2.02307 R16 2.02703 -0.00042 0.00000 -0.00390 -0.00400 2.02303 R17 5.33034 0.00000 0.00000 0.04886 0.04887 5.37921 R18 4.30681 0.00177 0.00000 0.15429 0.15349 4.46030 R19 5.00384 0.00157 0.00000 0.09222 0.09212 5.09596 R20 4.78886 0.00013 0.00000 0.04069 0.04069 4.82955 R21 5.00375 0.00156 0.00000 0.09228 0.09218 5.09593 R22 5.36027 -0.00091 0.00000 -0.03219 -0.03158 5.32869 R23 4.78917 0.00014 0.00000 0.04070 0.04069 4.82986 R24 2.03314 0.00007 0.00000 0.00027 0.00027 2.03341 R25 2.56659 0.00042 0.00000 -0.04723 -0.04758 2.51901 R26 2.65630 0.00526 0.00000 0.07090 0.07071 2.72701 R27 2.02807 -0.00024 0.00000 -0.00503 -0.00498 2.02309 R28 2.02700 -0.00041 0.00000 -0.00390 -0.00400 2.02300 R29 2.03327 0.00190 0.00000 0.01015 0.01014 2.04341 R30 2.02922 0.00209 0.00000 0.00944 0.00947 2.03868 A1 2.05611 -0.00084 0.00000 -0.01168 -0.01154 2.04457 A2 2.06726 0.00007 0.00000 0.00642 0.00648 2.07374 A3 2.12795 0.00076 0.00000 0.00500 0.00487 2.13281 A4 2.07000 -0.00115 0.00000 -0.03134 -0.03473 2.03526 A5 2.06717 -0.00144 0.00000 -0.03322 -0.03666 2.03051 A6 1.99744 -0.00037 0.00000 -0.01565 -0.02016 1.97728 A7 2.10954 0.00028 0.00000 0.01707 0.01495 2.12449 A8 2.10682 0.00052 0.00000 0.02129 0.01880 2.12562 A9 2.01386 -0.00027 0.00000 -0.00113 -0.00327 2.01059 A10 2.06727 0.00008 0.00000 0.00643 0.00648 2.07375 A11 2.05611 -0.00083 0.00000 -0.01166 -0.01152 2.04459 A12 2.12784 0.00075 0.00000 0.00498 0.00484 2.13268 A13 2.10953 0.00029 0.00000 0.01710 0.01498 2.12452 A14 2.10664 0.00053 0.00000 0.02133 0.01884 2.12548 A15 2.01386 -0.00028 0.00000 -0.00111 -0.00325 2.01061 A16 2.07006 -0.00114 0.00000 -0.03134 -0.03473 2.03532 A17 2.06711 -0.00142 0.00000 -0.03318 -0.03662 2.03049 A18 1.99759 -0.00039 0.00000 -0.01569 -0.02020 1.97740 D1 0.31820 0.00288 0.00000 0.08059 0.07914 0.39734 D2 2.87051 -0.00254 0.00000 -0.06822 -0.06705 2.80347 D3 -3.09627 0.00284 0.00000 0.08043 0.07921 -3.01706 D4 -0.54396 -0.00258 0.00000 -0.06838 -0.06697 -0.61093 D5 -0.19254 0.00111 0.00000 0.06988 0.07013 -0.12241 D6 -2.97444 -0.00056 0.00000 -0.05189 -0.05245 -3.02689 D7 -3.05958 0.00129 0.00000 0.07276 0.07276 -2.98682 D8 0.44171 -0.00038 0.00000 -0.04901 -0.04983 0.39188 D9 -0.19293 0.00113 0.00000 0.06989 0.07015 -0.12278 D10 -2.97422 -0.00058 0.00000 -0.05197 -0.05254 -3.02675 D11 -3.05961 0.00130 0.00000 0.07277 0.07277 -2.98684 D12 0.44229 -0.00041 0.00000 -0.04910 -0.04992 0.39237 D13 0.31840 0.00287 0.00000 0.08056 0.07911 0.39751 D14 2.87104 -0.00254 0.00000 -0.06833 -0.06716 2.80388 D15 -3.09643 0.00284 0.00000 0.08041 0.07919 -3.01724 D16 -0.54379 -0.00258 0.00000 -0.06849 -0.06707 -0.61087 Item Value Threshold Converged? Maximum Force 0.009590 0.000450 NO RMS Force 0.002272 0.000300 NO Maximum Displacement 0.112535 0.001800 NO RMS Displacement 0.026334 0.001200 NO Predicted change in Energy=-1.251117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438593 -0.022198 -0.306567 2 1 0 -1.803664 -0.003959 -1.318633 3 6 0 -0.972377 1.225963 0.247797 4 1 0 -1.352852 2.130170 -0.207121 5 1 0 -0.916602 1.280671 1.323868 6 6 0 -1.153803 -1.198262 0.252654 7 1 0 -1.381677 -2.123525 -0.235269 8 1 0 -0.887316 -1.281522 1.286149 9 6 0 1.438816 -0.024246 0.306478 10 1 0 1.804172 -0.006622 1.318434 11 6 0 1.151766 -1.199784 -0.252629 12 1 0 1.378389 -2.125468 0.235096 13 1 0 0.885003 -1.282461 -1.286083 14 6 0 0.974286 1.224584 -0.247677 15 1 0 1.356276 2.128233 0.207044 16 1 0 0.917952 1.279276 -1.323642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076051 0.000000 3 C 1.443116 2.158113 0.000000 4 H 2.156370 2.448101 1.081342 0.000000 5 H 2.151339 3.069196 1.078904 1.804408 0.000000 6 C 1.333026 2.077888 2.431009 3.365928 2.710880 7 H 2.103306 2.417501 3.408805 4.253886 3.773030 8 H 2.103936 3.042491 2.715308 3.753162 2.562638 9 C 2.941991 3.626992 2.716674 3.563523 2.878520 10 H 3.627175 4.468849 3.220987 4.106093 3.009944 11 C 2.845976 3.361685 3.262922 4.166987 3.593904 12 H 3.557040 4.127994 4.093697 5.075992 4.249022 13 H 2.819009 2.977341 3.477764 4.221162 4.077655 14 C 2.716601 3.220756 2.008729 2.497459 2.459341 15 H 3.563628 4.105990 2.497674 2.740604 2.670511 16 H 2.877773 3.008971 2.458781 2.669680 3.221008 6 7 8 9 10 6 C 0.000000 7 H 1.070564 0.000000 8 H 1.070542 1.807782 0.000000 9 C 2.846556 3.557477 2.819821 0.000000 10 H 3.362367 4.128548 2.978342 1.076035 0.000000 11 C 2.360289 2.696652 2.555851 1.333000 2.077862 12 H 2.696668 2.799859 2.636357 2.103303 2.417524 13 H 2.555686 2.636178 3.123699 2.103821 3.042391 14 C 3.263323 4.093965 3.478327 1.443070 2.158074 15 H 4.167511 5.076364 4.221920 2.156355 2.448144 16 H 3.593754 4.248753 4.077706 2.151222 3.069118 11 12 13 14 15 11 C 0.000000 12 H 1.070572 0.000000 13 H 1.070525 1.807782 0.000000 14 C 2.430861 3.408698 2.715057 0.000000 15 H 3.365832 4.253852 3.752914 1.081328 0.000000 16 H 2.710623 3.772790 2.562224 1.078825 1.804399 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 -1.439477 -0.023008 -0.302409 2 1 0 -1.807475 -0.004811 -1.313415 3 6 0 -0.971772 1.225201 0.250594 4 1 0 -1.353643 2.129369 -0.203229 5 1 0 -0.912890 1.279923 1.326498 6 6 0 -1.152965 -1.199040 0.255996 7 1 0 -1.382165 -2.124329 -0.231258 8 1 0 -0.883482 -1.282268 1.288717 9 6 0 1.439693 -0.024790 0.302312 10 1 0 1.807973 -0.007125 1.313207 11 6 0 1.151134 -1.200360 -0.255953 12 1 0 1.379250 -2.126019 0.231123 13 1 0 0.881390 -1.283070 -1.288630 14 6 0 0.973450 1.223993 -0.250508 15 1 0 1.356671 2.127681 0.203099 16 1 0 0.913999 1.278670 -1.326306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5440189 3.6751860 2.3279752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7109999240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.628814452 A.U. after 11 cycles Convg = 0.7389D-08 -V/T = 2.0022 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 0.000299434 0.003974859 -0.003958216 2 1 -0.000182508 0.000689894 0.000020384 3 6 0.043338518 0.001751662 -0.011687134 4 1 0.001938209 -0.002245042 0.002189099 5 1 0.000021474 0.000602271 -0.001822307 6 6 -0.017363620 -0.003701655 0.006954734 7 1 -0.002016551 -0.001903719 -0.001514377 8 1 0.002399510 0.000830108 0.000180874 9 6 -0.000335876 0.003970712 0.004010796 10 1 0.000195656 0.000692439 -0.000012042 11 6 0.017409017 -0.003781202 -0.006983061 12 1 0.002005219 -0.001903750 0.001512211 13 1 -0.002407687 0.000819113 -0.000188514 14 6 -0.043362001 0.001818736 0.011719881 15 1 -0.001950307 -0.002231388 -0.002186814 16 1 0.000011512 0.000616962 0.001764487 ------------------------------------------------------------------- Cartesian Forces: Max 0.043362001 RMS 0.010103931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014200505 RMS 0.003548967 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.09D-02 DEPred=-1.25D-02 R= 8.71D-01 SS= 1.41D+00 RLast= 5.04D-01 DXNew= 8.4853D-01 1.5124D+00 Trust test= 8.71D-01 RLast= 5.04D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- -0.02023 0.00067 0.01656 0.01781 0.01981 Eigenvalues --- 0.02011 0.02071 0.02088 0.02269 0.02295 Eigenvalues --- 0.02361 0.02370 0.02442 0.02731 0.03145 Eigenvalues --- 0.03236 0.10673 0.13188 0.14154 0.14836 Eigenvalues --- 0.14911 0.15205 0.15488 0.15678 0.15732 Eigenvalues --- 0.15766 0.16099 0.19035 0.32089 0.32971 Eigenvalues --- 0.33716 0.33962 0.34109 0.34610 0.36194 Eigenvalues --- 0.36471 0.36481 0.36698 0.42732 0.44135 Eigenvalues --- 0.45010 0.470561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.80740735D-02 EMin=-2.02286455D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.03962188 RMS(Int)= 0.01714255 Iteration 2 RMS(Cart)= 0.00743246 RMS(Int)= 0.00401426 Iteration 3 RMS(Cart)= 0.00009826 RMS(Int)= 0.00401279 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00401279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 0.00005 0.00000 0.00001 0.00001 2.03345 R2 2.72709 0.00366 0.00000 0.10302 0.10265 2.82974 R3 2.51905 0.00489 0.00000 -0.04411 -0.04486 2.47420 R4 5.37812 0.00288 0.00000 0.08254 0.08274 5.46085 R5 5.32716 -0.00117 0.00000 -0.05467 -0.05346 5.27370 R6 5.13363 -0.00545 0.00000 -0.15645 -0.15587 4.97777 R7 2.04344 0.00093 0.00000 0.01134 0.01155 2.05500 R8 2.03883 0.00189 0.00000 0.01422 0.01442 2.05325 R9 5.13377 -0.00546 0.00000 -0.15661 -0.15602 4.97775 R10 3.79595 -0.01420 0.00000 -0.40543 -0.40577 3.39018 R11 4.71992 -0.00707 0.00000 -0.22727 -0.22757 4.49235 R12 4.64642 -0.00610 0.00000 -0.18355 -0.18385 4.46257 R13 4.71951 -0.00706 0.00000 -0.22705 -0.22736 4.49216 R14 4.64748 -0.00613 0.00000 -0.18410 -0.18438 4.46310 R15 2.02307 0.00069 0.00000 -0.00200 -0.00172 2.02135 R16 2.02303 0.00039 0.00000 0.00033 0.00024 2.02327 R17 5.37921 0.00287 0.00000 0.08231 0.08251 5.46172 R18 4.46030 0.00436 0.00000 0.20586 0.20507 4.66537 R19 5.09596 0.00421 0.00000 0.16690 0.16631 5.26227 R20 4.82955 0.00134 0.00000 0.03596 0.03584 4.86539 R21 5.09593 0.00420 0.00000 0.16700 0.16642 5.26235 R22 5.32869 -0.00120 0.00000 -0.05493 -0.05371 5.27497 R23 4.82986 0.00135 0.00000 0.03598 0.03586 4.86572 R24 2.03341 0.00007 0.00000 0.00003 0.00003 2.03344 R25 2.51901 0.00494 0.00000 -0.04404 -0.04479 2.47422 R26 2.72701 0.00370 0.00000 0.10306 0.10268 2.82969 R27 2.02309 0.00068 0.00000 -0.00201 -0.00173 2.02136 R28 2.02300 0.00040 0.00000 0.00034 0.00026 2.02326 R29 2.04341 0.00094 0.00000 0.01136 0.01157 2.05499 R30 2.03868 0.00192 0.00000 0.01427 0.01448 2.05316 A1 2.04457 -0.00049 0.00000 -0.01353 -0.01328 2.03129 A2 2.07374 0.00090 0.00000 0.02076 0.02080 2.09454 A3 2.13281 -0.00033 0.00000 -0.00861 -0.00876 2.12405 A4 2.03526 -0.00245 0.00000 -0.06878 -0.07745 1.95781 A5 2.03051 -0.00278 0.00000 -0.06980 -0.07850 1.95202 A6 1.97728 -0.00095 0.00000 -0.03705 -0.05166 1.92562 A7 2.12449 0.00001 0.00000 0.01079 0.00785 2.13235 A8 2.12562 0.00031 0.00000 0.01755 0.01378 2.13940 A9 2.01059 0.00047 0.00000 0.00076 -0.00201 2.00858 A10 2.07375 0.00090 0.00000 0.02077 0.02081 2.09456 A11 2.04459 -0.00049 0.00000 -0.01352 -0.01327 2.03133 A12 2.13268 -0.00034 0.00000 -0.00861 -0.00876 2.12392 A13 2.12452 0.00001 0.00000 0.01083 0.00788 2.13240 A14 2.12548 0.00032 0.00000 0.01760 0.01382 2.13931 A15 2.01061 0.00046 0.00000 0.00077 -0.00201 2.00860 A16 2.03532 -0.00244 0.00000 -0.06875 -0.07742 1.95790 A17 2.03049 -0.00277 0.00000 -0.06977 -0.07847 1.95202 A18 1.97740 -0.00096 0.00000 -0.03710 -0.05172 1.92568 D1 0.39734 0.00410 0.00000 0.12907 0.12340 0.52074 D2 2.80347 -0.00427 0.00000 -0.11339 -0.10840 2.69507 D3 -3.01706 0.00455 0.00000 0.12660 0.12161 -2.89545 D4 -0.61093 -0.00382 0.00000 -0.11587 -0.11019 -0.72112 D5 -0.12241 0.00215 0.00000 0.08609 0.08604 -0.03637 D6 -3.02689 -0.00197 0.00000 -0.06519 -0.06583 -3.09272 D7 -2.98682 0.00190 0.00000 0.09383 0.09319 -2.89363 D8 0.39188 -0.00222 0.00000 -0.05745 -0.05868 0.33320 D9 -0.12278 0.00217 0.00000 0.08617 0.08612 -0.03666 D10 -3.02675 -0.00199 0.00000 -0.06534 -0.06598 -3.09274 D11 -2.98684 0.00191 0.00000 0.09385 0.09321 -2.89363 D12 0.39237 -0.00224 0.00000 -0.05765 -0.05889 0.33348 D13 0.39751 0.00409 0.00000 0.12899 0.12331 0.52082 D14 2.80388 -0.00428 0.00000 -0.11357 -0.10858 2.69529 D15 -3.01724 0.00455 0.00000 0.12657 0.12159 -2.89565 D16 -0.61087 -0.00382 0.00000 -0.11599 -0.11031 -0.72118 Item Value Threshold Converged? Maximum Force 0.014201 0.000450 NO RMS Force 0.003549 0.000300 NO Maximum Displacement 0.201380 0.001800 NO RMS Displacement 0.045231 0.001200 NO Predicted change in Energy=-2.932960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438585 -0.033800 -0.315870 2 1 0 -1.819322 0.007030 -1.321490 3 6 0 -0.865811 1.237124 0.230933 4 1 0 -1.339445 2.117924 -0.196179 5 1 0 -0.916853 1.269676 1.315778 6 6 0 -1.209577 -1.191533 0.251092 7 1 0 -1.419032 -2.117999 -0.240786 8 1 0 -0.872800 -1.281114 1.263461 9 6 0 1.438730 -0.035838 0.315827 10 1 0 1.819658 0.004356 1.321394 11 6 0 1.207611 -1.193180 -0.251102 12 1 0 1.415718 -2.120042 0.240615 13 1 0 0.870539 -1.282083 -1.263423 14 6 0 0.867747 1.235919 -0.230838 15 1 0 1.342710 2.116062 0.196140 16 1 0 0.918492 1.268349 -1.315654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076058 0.000000 3 C 1.497435 2.198257 0.000000 4 H 2.157330 2.439771 1.087457 0.000000 5 H 2.152564 3.060051 1.086533 1.784411 0.000000 6 C 1.309289 2.069144 2.452948 3.342069 2.697554 7 H 2.085643 2.417416 3.432990 4.236905 3.761838 8 H 2.090501 3.039275 2.721707 3.728507 2.551708 9 C 2.945842 3.646580 2.634112 3.552336 2.872810 10 H 3.646675 4.497446 3.149693 4.092692 3.014889 11 C 2.889760 3.427617 3.230760 4.177789 3.610280 12 H 3.578984 4.174936 4.059068 5.073664 4.252888 13 H 2.790721 2.983377 3.405057 4.193219 4.044568 14 C 2.634120 3.149608 1.794006 2.377147 2.361771 15 H 3.552417 4.092636 2.377248 2.710695 2.659997 16 H 2.872451 3.014397 2.361492 2.659564 3.208259 6 7 8 9 10 6 C 0.000000 7 H 1.069652 0.000000 8 H 1.070670 1.805964 0.000000 9 C 2.890217 3.579388 2.791396 0.000000 10 H 3.428114 4.175394 2.984144 1.076052 0.000000 11 C 2.468805 2.784717 2.574828 1.309299 2.069163 12 H 2.784675 2.875337 2.643356 2.085688 2.417502 13 H 2.574654 2.643233 3.069915 2.090454 3.039249 14 C 3.231108 4.059338 3.405568 1.497408 2.198251 15 H 4.178203 5.073993 4.193861 2.157364 2.439873 16 H 3.610318 4.252848 4.044790 2.152506 3.060033 11 12 13 14 15 11 C 0.000000 12 H 1.069657 0.000000 13 H 1.070662 1.805970 0.000000 14 C 2.452844 3.432931 2.721502 0.000000 15 H 3.342060 4.236967 3.728359 1.087452 0.000000 16 H 2.697404 3.761702 2.551417 1.086486 1.784405 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 -1.443012 -0.035979 -0.295013 2 1 0 -1.838270 0.004814 -1.295016 3 6 0 -0.862495 1.234997 0.243439 4 1 0 -1.342341 2.115754 -0.176772 5 1 0 -0.897829 1.267548 1.328910 6 6 0 -1.205717 -1.193691 0.268575 7 1 0 -1.422188 -2.120176 -0.220218 8 1 0 -0.854311 -1.283239 1.275963 9 6 0 1.443147 -0.037759 0.294963 10 1 0 1.838589 0.002471 1.294911 11 6 0 1.203948 -1.195123 -0.268558 12 1 0 1.419235 -2.121965 0.220095 13 1 0 0.852265 -1.284058 -1.275895 14 6 0 0.864197 1.233946 -0.243380 15 1 0 1.345212 2.114133 0.176677 16 1 0 0.899229 1.266378 -1.328816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5491244 3.7175002 2.3416142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 228.4124880618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.650773713 A.U. after 12 cycles Convg = 0.4768D-08 -V/T = 2.0020 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 0.006139091 0.021549274 -0.007870174 2 1 -0.000353340 0.000035144 0.000239673 3 6 0.031345703 -0.004644064 -0.013012628 4 1 0.006596597 -0.001699423 0.002322106 5 1 0.004855210 0.001682048 -0.004337135 6 6 -0.019230595 -0.015153424 0.012278137 7 1 -0.005513256 -0.003002299 -0.000829606 8 1 0.001799353 0.001228746 -0.000283512 9 6 -0.006136592 0.021529121 0.007887249 10 1 0.000362000 0.000035842 -0.000239807 11 6 0.019239899 -0.015183148 -0.012281684 12 1 0.005502211 -0.003005837 0.000829316 13 1 -0.001797576 0.001222832 0.000280982 14 6 -0.031375580 -0.004600828 0.013029753 15 1 -0.006603529 -0.001689539 -0.002318365 16 1 -0.004829598 0.001695556 0.004305695 ------------------------------------------------------------------- Cartesian Forces: Max 0.031375580 RMS 0.010469806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016451843 RMS 0.004561417 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.20D-02 DEPred=-2.93D-02 R= 7.49D-01 SS= 1.41D+00 RLast= 8.47D-01 DXNew= 1.4270D+00 2.5401D+00 Trust test= 7.49D-01 RLast= 8.47D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.00321 0.01659 0.01786 0.02000 Eigenvalues --- 0.02058 0.02082 0.02109 0.02273 0.02307 Eigenvalues --- 0.02344 0.02410 0.02442 0.02872 0.04067 Eigenvalues --- 0.06062 0.10064 0.12447 0.14139 0.14452 Eigenvalues --- 0.14606 0.14954 0.15561 0.15744 0.15782 Eigenvalues --- 0.16051 0.16299 0.19105 0.31152 0.32410 Eigenvalues --- 0.33081 0.34464 0.34529 0.34750 0.36324 Eigenvalues --- 0.36476 0.36481 0.36762 0.43116 0.45104 Eigenvalues --- 0.47141 0.513041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.83375288D-03 EMin= 8.32373073D-04 Quartic linear search produced a step of 0.70374. Iteration 1 RMS(Cart)= 0.04722462 RMS(Int)= 0.04444322 Iteration 2 RMS(Cart)= 0.02796685 RMS(Int)= 0.00467996 Iteration 3 RMS(Cart)= 0.00036504 RMS(Int)= 0.00466712 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00466712 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00466712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00010 0.00001 -0.00045 -0.00044 2.03301 R2 2.82974 -0.00241 0.07224 0.02701 0.09841 2.92816 R3 2.47420 0.01645 -0.03157 0.02711 -0.00529 2.46891 R4 5.46085 0.00453 0.05823 0.03319 0.09095 5.55181 R5 5.27370 0.00037 -0.03762 -0.02570 -0.06129 5.21240 R6 4.97777 -0.00675 -0.10969 -0.09397 -0.20231 4.77546 R7 2.05500 0.00074 0.00813 0.00222 0.01095 2.06594 R8 2.05325 0.00196 0.01015 0.00496 0.01535 2.06860 R9 4.97775 -0.00675 -0.10980 -0.09392 -0.20235 4.77540 R10 3.39018 -0.01071 -0.28555 -0.18175 -0.46769 2.92249 R11 4.49235 -0.00844 -0.16015 -0.17073 -0.33166 4.16069 R12 4.46257 -0.00936 -0.12938 -0.18292 -0.31265 4.14993 R13 4.49216 -0.00843 -0.16000 -0.17054 -0.33133 4.16083 R14 4.46310 -0.00938 -0.12976 -0.18330 -0.31338 4.14972 R15 2.02135 0.00143 -0.00121 0.00403 0.00317 2.02452 R16 2.02327 -0.00050 0.00017 0.00128 0.00151 2.02479 R17 5.46172 0.00452 0.05806 0.03288 0.09048 5.55220 R18 4.66537 0.00346 0.14431 0.07666 0.22058 4.88594 R19 5.26227 0.00560 0.11704 0.17269 0.28900 5.55127 R20 4.86539 0.00217 0.02522 0.00834 0.03310 4.89849 R21 5.26235 0.00560 0.11712 0.17273 0.28913 5.55149 R22 5.27497 0.00036 -0.03780 -0.02603 -0.06182 5.21316 R23 4.86572 0.00218 0.02524 0.00835 0.03311 4.89883 R24 2.03344 -0.00009 0.00002 -0.00044 -0.00042 2.03302 R25 2.47422 0.01645 -0.03152 0.02710 -0.00525 2.46896 R26 2.82969 -0.00240 0.07226 0.02705 0.09847 2.92816 R27 2.02136 0.00142 -0.00122 0.00402 0.00316 2.02452 R28 2.02326 -0.00050 0.00018 0.00129 0.00153 2.02479 R29 2.05499 0.00074 0.00814 0.00223 0.01096 2.06595 R30 2.05316 0.00198 0.01019 0.00502 0.01546 2.06862 A1 2.03129 0.00012 -0.00934 -0.00047 -0.00962 2.02168 A2 2.09454 -0.00043 0.01464 0.00810 0.02284 2.11738 A3 2.12405 0.00083 -0.00616 0.00149 -0.00529 2.11876 A4 1.95781 0.00137 -0.05451 0.00802 -0.05487 1.90294 A5 1.95202 -0.00029 -0.05524 0.00123 -0.06219 1.88982 A6 1.92562 -0.00283 -0.03636 -0.00847 -0.06221 1.86341 A7 2.13235 0.00069 0.00553 0.00124 0.00358 2.13593 A8 2.13940 -0.00152 0.00969 -0.00509 -0.00042 2.13897 A9 2.00858 0.00107 -0.00142 0.00391 -0.00051 2.00807 A10 2.09456 -0.00043 0.01465 0.00810 0.02284 2.11740 A11 2.03133 0.00012 -0.00934 -0.00046 -0.00960 2.02173 A12 2.12392 0.00084 -0.00617 0.00152 -0.00528 2.11865 A13 2.13240 0.00069 0.00555 0.00122 0.00357 2.13598 A14 2.13931 -0.00151 0.00973 -0.00506 -0.00038 2.13893 A15 2.00860 0.00107 -0.00142 0.00391 -0.00053 2.00807 A16 1.95790 0.00137 -0.05448 0.00798 -0.05488 1.90302 A17 1.95202 -0.00028 -0.05522 0.00121 -0.06222 1.88980 A18 1.92568 -0.00284 -0.03639 -0.00852 -0.06231 1.86337 D1 0.52074 0.00039 0.08684 -0.00912 0.07050 0.59124 D2 2.69507 -0.00253 -0.07628 -0.01324 -0.08269 2.61238 D3 -2.89545 0.00245 0.08558 0.02893 0.10793 -2.78752 D4 -0.72112 -0.00047 -0.07754 0.02481 -0.04526 -0.76638 D5 -0.03637 0.00118 0.06055 -0.00014 0.06045 0.02409 D6 -3.09272 -0.00246 -0.04633 -0.00125 -0.04802 -3.14074 D7 -2.89363 -0.00105 0.06558 -0.03817 0.02626 -2.86737 D8 0.33320 -0.00469 -0.04129 -0.03928 -0.08222 0.25098 D9 -0.03666 0.00119 0.06061 0.00001 0.06066 0.02400 D10 -3.09274 -0.00247 -0.04643 -0.00132 -0.04821 -3.14095 D11 -2.89363 -0.00104 0.06560 -0.03812 0.02632 -2.86731 D12 0.33348 -0.00470 -0.04144 -0.03945 -0.08255 0.25093 D13 0.52082 0.00039 0.08678 -0.00921 0.07033 0.59115 D14 2.69529 -0.00254 -0.07641 -0.01344 -0.08302 2.61227 D15 -2.89565 0.00245 0.08556 0.02893 0.10790 -2.78776 D16 -0.72118 -0.00047 -0.07763 0.02470 -0.04545 -0.76663 Item Value Threshold Converged? Maximum Force 0.016452 0.000450 NO RMS Force 0.004561 0.000300 NO Maximum Displacement 0.227904 0.001800 NO RMS Displacement 0.068286 0.001200 NO Predicted change in Energy=-2.349389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428311 -0.037659 -0.343126 2 1 0 -1.839340 0.037027 -1.334524 3 6 0 -0.745255 1.241574 0.202761 4 1 0 -1.271787 2.118862 -0.182365 5 1 0 -0.862347 1.255562 1.291046 6 6 0 -1.270965 -1.195495 0.241314 7 1 0 -1.520058 -2.119662 -0.239948 8 1 0 -0.864521 -1.292834 1.227913 9 6 0 1.428333 -0.039713 0.343125 10 1 0 1.839455 0.034301 1.334543 11 6 0 1.269108 -1.197301 -0.241368 12 1 0 1.516739 -2.121908 0.239807 13 1 0 0.862351 -1.293908 -1.227911 14 6 0 0.747145 1.240518 -0.202760 15 1 0 1.274823 2.117093 0.182433 16 1 0 0.864408 1.254393 -1.291041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075822 0.000000 3 C 1.549514 2.238571 0.000000 4 H 2.168162 2.446145 1.093249 0.000000 5 H 2.159457 3.054990 1.094655 1.756094 0.000000 6 C 1.306489 2.079766 2.493424 3.341328 2.697516 7 H 2.086576 2.439538 3.477674 4.246179 3.764129 8 H 2.088418 3.047112 2.736491 3.714084 2.549180 9 C 2.937918 3.673974 2.527031 3.496603 2.797053 10 H 3.673969 4.545048 3.069066 4.040573 2.965317 11 C 2.937889 3.518665 3.194216 4.178105 3.592761 12 H 3.654754 4.289847 4.053517 5.092960 4.262917 13 H 2.758286 3.013617 3.325641 4.158691 3.977377 14 C 2.527063 3.069069 1.546515 2.201816 2.195939 15 H 3.496584 4.040525 2.201741 2.572606 2.557099 16 H 2.797230 2.965488 2.196047 2.557303 3.106260 6 7 8 9 10 6 C 0.000000 7 H 1.071328 0.000000 8 H 1.071471 1.807758 0.000000 9 C 2.938096 3.655020 2.758685 0.000000 10 H 3.518844 4.290094 3.013992 1.075829 0.000000 11 C 2.585529 2.937720 2.592351 1.306520 2.079816 12 H 2.937608 3.074461 2.708158 2.086630 2.439637 13 H 2.592170 2.708101 3.002193 2.088419 3.047137 14 C 3.194391 4.053690 3.325984 1.549516 2.238616 15 H 4.178247 5.093119 4.159017 2.168225 2.446260 16 H 3.593032 4.263181 3.977774 2.159449 3.055001 11 12 13 14 15 11 C 0.000000 12 H 1.071331 0.000000 13 H 1.071472 1.807763 0.000000 14 C 2.493370 3.477650 2.736333 0.000000 15 H 3.341384 4.246286 3.714045 1.093253 0.000000 16 H 2.697480 3.764099 2.549083 1.094668 1.756080 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 -1.440459 -0.039410 -0.287836 2 1 0 -1.889401 0.035159 -1.262661 3 6 0 -0.737273 1.240027 0.231359 4 1 0 -1.278521 2.117157 -0.133176 5 1 0 -0.812353 1.253968 1.323347 6 6 0 -1.260357 -1.197204 0.290082 7 1 0 -1.527522 -2.121442 -0.181247 8 1 0 -0.816174 -1.294428 1.260288 9 6 0 1.440504 -0.040591 0.287849 10 1 0 1.889494 0.033540 1.262693 11 6 0 1.259235 -1.198221 -0.290102 12 1 0 1.525505 -2.122757 0.181154 13 1 0 0.814801 -1.294943 -1.260244 14 6 0 0.738397 1.239436 -0.231359 15 1 0 1.280253 2.116169 0.133238 16 1 0 0.813640 1.253358 -1.323349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394923 3.7669896 2.3522372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 229.4818784722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.664891525 A.U. after 12 cycles Convg = 0.8275D-08 -V/T = 2.0016 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 0.012087390 0.027967936 -0.002195635 2 1 -0.000323175 -0.001081086 0.000375193 3 6 -0.031556232 -0.012386443 0.003346251 4 1 0.007754706 -0.002775461 0.000935578 5 1 0.006278636 0.000899534 -0.006580934 6 6 -0.015700043 -0.012050794 0.008358650 7 1 -0.007487660 -0.001691684 0.000229469 8 1 -0.000366244 0.001137810 -0.000777827 9 6 -0.012061949 0.027946216 0.002183248 10 1 0.000325242 -0.001080481 -0.000384613 11 6 0.015680719 -0.012043133 -0.008338637 12 1 0.007486076 -0.001699728 -0.000229464 13 1 0.000380531 0.001135085 0.000776991 14 6 0.031541797 -0.012411969 -0.003350776 15 1 -0.007749100 -0.002772819 -0.000935375 16 1 -0.006290692 0.000907017 0.006587881 ------------------------------------------------------------------- Cartesian Forces: Max 0.031556232 RMS 0.010739850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017285548 RMS 0.005005284 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.41D-02 DEPred=-2.35D-02 R= 6.01D-01 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 2.4000D+00 3.1167D+00 Trust test= 6.01D-01 RLast= 1.04D+00 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.01664 0.01765 0.01870 0.02003 Eigenvalues --- 0.02083 0.02096 0.02264 0.02302 0.02341 Eigenvalues --- 0.02343 0.02421 0.02637 0.03051 0.04897 Eigenvalues --- 0.07442 0.09408 0.11578 0.13856 0.14085 Eigenvalues --- 0.14123 0.14926 0.15549 0.15686 0.15796 Eigenvalues --- 0.15982 0.16028 0.18954 0.30257 0.31729 Eigenvalues --- 0.32119 0.33511 0.34438 0.34523 0.36459 Eigenvalues --- 0.36478 0.36480 0.36665 0.38502 0.44199 Eigenvalues --- 0.44906 0.473831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03398719D-02 EMin= 9.20178183D-04 Quartic linear search produced a step of -0.08689. Iteration 1 RMS(Cart)= 0.03935121 RMS(Int)= 0.01304983 Iteration 2 RMS(Cart)= 0.01214725 RMS(Int)= 0.00072202 Iteration 3 RMS(Cart)= 0.00009508 RMS(Int)= 0.00071797 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00071797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 -0.00030 0.00004 0.00143 0.00147 2.03448 R2 2.92816 -0.01729 -0.00855 -0.00006 -0.00856 2.91959 R3 2.46891 0.01094 0.00046 0.02127 0.02131 2.49022 R4 5.55181 0.00435 -0.00790 0.11198 0.10365 5.65546 R5 5.21240 0.00182 0.00533 0.02501 0.03150 5.24390 R6 4.77546 -0.00300 0.01758 0.00215 0.01976 4.79522 R7 2.06594 -0.00560 -0.00095 -0.01051 -0.01154 2.05440 R8 2.06860 -0.00540 -0.00133 -0.00739 -0.00846 2.06014 R9 4.77540 -0.00300 0.01758 0.00214 0.01976 4.79515 R10 2.92249 0.01229 0.04064 0.04720 0.08785 3.01034 R11 4.16069 -0.00090 0.02882 -0.00338 0.02555 4.18624 R12 4.14993 -0.00240 0.02717 0.00528 0.03209 4.18202 R13 4.16083 -0.00091 0.02879 -0.00345 0.02546 4.18629 R14 4.14972 -0.00239 0.02723 0.00501 0.03189 4.18161 R15 2.02452 0.00032 -0.00028 0.00271 0.00260 2.02712 R16 2.02479 -0.00136 -0.00013 0.00002 -0.00006 2.02473 R17 5.55220 0.00435 -0.00786 0.11153 0.10326 5.65545 R18 4.88594 0.00332 -0.01917 0.23019 0.21115 5.09709 R19 5.55127 0.00565 -0.02511 0.30699 0.28156 5.83283 R20 4.89849 0.00169 -0.00288 0.08657 0.08344 4.98193 R21 5.55149 0.00565 -0.02512 0.30693 0.28149 5.83298 R22 5.21316 0.00182 0.00537 0.02455 0.03107 5.24423 R23 4.89883 0.00169 -0.00288 0.08670 0.08357 4.98240 R24 2.03302 -0.00030 0.00004 0.00145 0.00149 2.03451 R25 2.46896 0.01090 0.00046 0.02131 0.02135 2.49032 R26 2.92816 -0.01729 -0.00856 0.00004 -0.00847 2.91970 R27 2.02452 0.00032 -0.00027 0.00270 0.00259 2.02711 R28 2.02479 -0.00136 -0.00013 0.00003 -0.00004 2.02475 R29 2.06595 -0.00561 -0.00095 -0.01048 -0.01152 2.05442 R30 2.06862 -0.00540 -0.00134 -0.00725 -0.00833 2.06030 A1 2.02168 0.00172 0.00084 -0.00317 -0.00352 2.01816 A2 2.11738 -0.00118 -0.00198 0.00044 -0.00282 2.11456 A3 2.11876 -0.00008 0.00046 0.02505 0.02330 2.14206 A4 1.90294 0.00690 0.00477 0.03895 0.04313 1.94608 A5 1.88982 0.00575 0.00540 0.03210 0.03658 1.92640 A6 1.86341 -0.00029 0.00541 0.00515 0.00926 1.87267 A7 2.13593 0.00080 -0.00031 -0.00009 -0.00045 2.13548 A8 2.13897 -0.00257 0.00004 -0.00049 -0.00174 2.13723 A9 2.00807 0.00175 0.00004 -0.00080 -0.00074 2.00732 A10 2.11740 -0.00118 -0.00198 0.00042 -0.00285 2.11455 A11 2.02173 0.00171 0.00083 -0.00320 -0.00356 2.01817 A12 2.11865 -0.00006 0.00046 0.02516 0.02341 2.14206 A13 2.13598 0.00079 -0.00031 -0.00012 -0.00048 2.13549 A14 2.13893 -0.00256 0.00003 -0.00039 -0.00166 2.13727 A15 2.00807 0.00175 0.00005 -0.00088 -0.00082 2.00725 A16 1.90302 0.00689 0.00477 0.03888 0.04307 1.94609 A17 1.88980 0.00575 0.00541 0.03213 0.03662 1.92642 A18 1.86337 -0.00028 0.00541 0.00509 0.00921 1.87257 D1 0.59124 -0.00443 -0.00613 -0.04767 -0.05459 0.53665 D2 2.61238 0.00203 0.00719 -0.00336 0.00393 2.61631 D3 -2.78752 -0.00247 -0.00938 0.05464 0.04489 -2.74263 D4 -0.76638 0.00399 0.00393 0.09895 0.10340 -0.66297 D5 0.02409 -0.00051 -0.00525 0.04183 0.03650 0.06059 D6 -3.14074 -0.00142 0.00417 -0.03347 -0.02972 3.11272 D7 -2.86737 -0.00298 -0.00228 -0.06585 -0.06852 -2.93589 D8 0.25098 -0.00389 0.00714 -0.14115 -0.13474 0.11624 D9 0.02400 -0.00051 -0.00527 0.04215 0.03680 0.06079 D10 -3.14095 -0.00141 0.00419 -0.03348 -0.02972 3.11251 D11 -2.86731 -0.00298 -0.00229 -0.06581 -0.06848 -2.93579 D12 0.25093 -0.00388 0.00717 -0.14144 -0.13500 0.11593 D13 0.59115 -0.00443 -0.00611 -0.04783 -0.05473 0.53642 D14 2.61227 0.00203 0.00721 -0.00361 0.00370 2.61598 D15 -2.78776 -0.00247 -0.00938 0.05474 0.04499 -2.74277 D16 -0.76663 0.00400 0.00395 0.09896 0.10343 -0.66321 Item Value Threshold Converged? Maximum Force 0.017286 0.000450 NO RMS Force 0.005005 0.000300 NO Maximum Displacement 0.193598 0.001800 NO RMS Displacement 0.048481 0.001200 NO Predicted change in Energy=-7.024659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421595 -0.033588 -0.356744 2 1 0 -1.850842 0.063920 -1.339245 3 6 0 -0.765810 1.242790 0.215773 4 1 0 -1.255745 2.141325 -0.150930 5 1 0 -0.841387 1.253254 1.303276 6 6 0 -1.329180 -1.208217 0.233355 7 1 0 -1.622429 -2.118963 -0.251664 8 1 0 -0.882554 -1.332863 1.199260 9 6 0 1.421533 -0.035685 0.356733 10 1 0 1.850999 0.061155 1.339222 11 6 0 1.327385 -1.210194 -0.233445 12 1 0 1.619187 -2.121404 0.251560 13 1 0 0.880342 -1.334217 -1.199248 14 6 0 0.767627 1.241731 -0.215763 15 1 0 1.258798 2.139547 0.151092 16 1 0 0.843450 1.252258 -1.303334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076600 0.000000 3 C 1.544983 2.232736 0.000000 4 H 2.190917 2.466140 1.087140 0.000000 5 H 2.179053 3.068621 1.090177 1.753590 0.000000 6 C 1.317767 2.088908 2.514982 3.372314 2.727914 7 H 2.097656 2.449486 3.500525 4.277226 3.794695 8 H 2.097577 3.054929 2.759504 3.745967 2.588535 9 C 2.931285 3.687099 2.537486 3.487823 2.770941 10 H 3.687161 4.569225 3.083195 4.024863 2.944714 11 C 2.992740 3.598234 3.255824 4.232263 3.624039 12 H 3.738364 4.398568 4.123990 5.157334 4.306837 13 H 2.774952 3.071441 3.369431 4.212034 3.990236 14 C 2.537520 3.083152 1.593001 2.215289 2.212813 15 H 3.487825 4.024821 2.215264 2.532616 2.554177 16 H 2.771256 2.944935 2.213028 2.554427 3.103723 6 7 8 9 10 6 C 0.000000 7 H 1.072704 0.000000 8 H 1.071440 1.808465 0.000000 9 C 2.992738 3.738435 2.775129 0.000000 10 H 3.598304 4.398697 3.071676 1.076617 0.000000 11 C 2.697266 3.086681 2.636573 1.317818 2.088966 12 H 3.086602 3.280444 2.789021 2.097702 2.449553 13 H 2.636326 2.788835 2.976683 2.097654 3.055007 14 C 3.255849 4.124066 3.369558 1.545036 2.232808 15 H 4.232248 5.157382 4.212087 2.190983 2.466185 16 H 3.624317 4.307168 3.990603 2.179174 3.068710 11 12 13 14 15 11 C 0.000000 12 H 1.072699 0.000000 13 H 1.071450 1.808424 0.000000 14 C 2.515070 3.500603 2.759612 0.000000 15 H 3.372438 4.277345 3.746156 1.087155 0.000000 16 H 2.728099 3.794872 2.588831 1.090261 1.753611 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 1.434178 -0.034182 0.302052 2 1 0 1.900783 0.063038 1.267400 3 6 0 0.757778 1.242626 -0.244957 4 1 0 1.261969 2.140841 0.102712 5 1 0 0.791677 1.253055 -1.334556 6 6 0 1.318486 -1.208743 -0.284063 7 1 0 1.629502 -2.119683 0.189385 8 1 0 0.835132 -1.333089 -1.232162 9 6 0 -1.434179 -0.034441 -0.302066 10 1 0 -1.900879 0.062688 -1.267395 11 6 0 -1.318263 -1.209018 0.284089 12 1 0 -1.629003 -2.120034 -0.189380 13 1 0 -0.834656 -1.333341 1.232072 14 6 0 -0.758015 1.242547 0.244964 15 1 0 -1.262292 2.140683 -0.102830 16 1 0 -0.792144 1.253108 1.334640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4828463 3.6377379 2.2908358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.4654380682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.671726992 A.U. after 12 cycles Convg = 0.9161D-08 -V/T = 2.0023 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 0.001723380 0.017431647 0.008482470 2 1 0.000595341 -0.001611213 0.000630016 3 6 -0.001780291 -0.015080137 -0.004428567 4 1 0.001891472 -0.003047813 -0.001545668 5 1 0.002995502 -0.001396094 -0.004793751 6 6 -0.007613131 0.001687607 -0.001549647 7 1 -0.006488338 0.000156690 -0.000154939 8 1 -0.003092424 0.001871833 0.000543214 9 6 -0.001688177 0.017396045 -0.008522886 10 1 -0.000603397 -0.001611299 -0.000642389 11 6 0.007581999 0.001726743 0.001584397 12 1 0.006500217 0.000146450 0.000159345 13 1 0.003112834 0.001879386 -0.000543613 14 6 0.001780433 -0.015090926 0.004384643 15 1 -0.001897014 -0.003057271 0.001547049 16 1 -0.003018406 -0.001401648 0.004850325 ------------------------------------------------------------------- Cartesian Forces: Max 0.017431647 RMS 0.005774499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018365510 RMS 0.004138090 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.84D-03 DEPred=-7.02D-03 R= 9.73D-01 SS= 1.41D+00 RLast= 5.86D-01 DXNew= 4.0363D+00 1.7572D+00 Trust test= 9.73D-01 RLast= 5.86D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.01091 0.01672 0.01869 0.02009 Eigenvalues --- 0.02092 0.02100 0.02264 0.02265 0.02324 Eigenvalues --- 0.02326 0.02378 0.02586 0.03124 0.04500 Eigenvalues --- 0.06769 0.09648 0.10725 0.13722 0.14156 Eigenvalues --- 0.14294 0.15221 0.15320 0.15924 0.15948 Eigenvalues --- 0.16067 0.16978 0.19831 0.25999 0.30498 Eigenvalues --- 0.31899 0.32661 0.34282 0.34502 0.36458 Eigenvalues --- 0.36480 0.36611 0.36664 0.38128 0.44813 Eigenvalues --- 0.47525 0.491811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04394146D-02 EMin= 1.32228151D-03 Quartic linear search produced a step of 0.51803. Iteration 1 RMS(Cart)= 0.07641732 RMS(Int)= 0.02636063 Iteration 2 RMS(Cart)= 0.02599228 RMS(Int)= 0.00145479 Iteration 3 RMS(Cart)= 0.00041167 RMS(Int)= 0.00141311 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00141311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03448 -0.00096 0.00076 -0.00418 -0.00342 2.03106 R2 2.91959 -0.01834 -0.00444 -0.08136 -0.08560 2.83400 R3 2.49022 -0.00529 0.01104 0.01282 0.02332 2.51354 R4 5.65546 0.00319 0.05370 0.10298 0.15699 5.81245 R5 5.24390 -0.00060 0.01632 0.07467 0.09173 5.33563 R6 4.79522 -0.00480 0.01024 -0.04333 -0.03375 4.76147 R7 2.05440 -0.00281 -0.00598 -0.01809 -0.02420 2.03019 R8 2.06014 -0.00195 -0.00438 -0.02183 -0.02588 2.03425 R9 4.79515 -0.00480 0.01024 -0.04302 -0.03344 4.76171 R10 3.01034 0.00263 0.04551 -0.04348 0.00239 3.01272 R11 4.18624 -0.00006 0.01324 -0.08559 -0.07216 4.11408 R12 4.18202 -0.00418 0.01662 -0.13699 -0.12085 4.06117 R13 4.18629 -0.00005 0.01319 -0.08572 -0.07234 4.11395 R14 4.18161 -0.00416 0.01652 -0.13660 -0.12055 4.06106 R15 2.02712 -0.00158 0.00135 0.00304 0.00543 2.03255 R16 2.02473 -0.00125 -0.00003 0.00050 0.00055 2.02528 R17 5.65545 0.00319 0.05349 0.10286 0.15667 5.81212 R18 5.09709 0.00406 0.10938 0.00842 0.12119 5.21828 R19 5.83283 0.00641 0.14585 0.22865 0.37279 6.20563 R20 4.98193 0.00154 0.04322 -0.03620 0.00659 4.98853 R21 5.83298 0.00641 0.14582 0.22834 0.37246 6.20544 R22 5.24423 -0.00060 0.01610 0.07446 0.09130 5.33553 R23 4.98240 0.00153 0.04329 -0.03632 0.00654 4.98894 R24 2.03451 -0.00097 0.00077 -0.00420 -0.00343 2.03108 R25 2.49032 -0.00536 0.01106 0.01272 0.02324 2.51356 R26 2.91970 -0.01837 -0.00439 -0.08132 -0.08551 2.83418 R27 2.02711 -0.00158 0.00134 0.00304 0.00543 2.03253 R28 2.02475 -0.00126 -0.00002 0.00049 0.00055 2.02529 R29 2.05442 -0.00282 -0.00597 -0.01811 -0.02421 2.03021 R30 2.06030 -0.00199 -0.00431 -0.02188 -0.02586 2.03443 A1 2.01816 0.00324 -0.00182 0.02736 0.02482 2.04297 A2 2.11456 0.00029 -0.00146 0.00151 -0.00080 2.11376 A3 2.14206 -0.00382 0.01207 -0.03245 -0.02140 2.12067 A4 1.94608 -0.00161 0.02234 0.00287 0.02379 1.96986 A5 1.92640 -0.00142 0.01895 0.02017 0.03721 1.96361 A6 1.87267 0.00227 0.00480 0.02493 0.02704 1.89970 A7 2.13548 -0.00082 -0.00023 0.00120 -0.00239 2.13310 A8 2.13723 -0.00074 -0.00090 -0.02881 -0.03317 2.10406 A9 2.00732 0.00171 -0.00039 0.04034 0.03725 2.04457 A10 2.11455 0.00029 -0.00148 0.00151 -0.00082 2.11373 A11 2.01817 0.00324 -0.00184 0.02732 0.02475 2.04292 A12 2.14206 -0.00381 0.01213 -0.03239 -0.02128 2.12078 A13 2.13549 -0.00082 -0.00025 0.00121 -0.00241 2.13309 A14 2.13727 -0.00075 -0.00086 -0.02881 -0.03313 2.10414 A15 2.00725 0.00172 -0.00043 0.04041 0.03727 2.04452 A16 1.94609 -0.00163 0.02231 0.00278 0.02366 1.96975 A17 1.92642 -0.00143 0.01897 0.02019 0.03725 1.96367 A18 1.87257 0.00228 0.00477 0.02499 0.02708 1.89965 D1 0.53665 -0.00015 -0.02828 -0.01453 -0.04423 0.49242 D2 2.61631 0.00072 0.00204 0.03185 0.03429 2.65060 D3 -2.74263 -0.00241 0.02325 -0.04320 -0.02074 -2.76337 D4 -0.66297 -0.00155 0.05357 0.00318 0.05779 -0.60518 D5 0.06059 -0.00147 0.01891 -0.11353 -0.09550 -0.03492 D6 3.11272 0.00077 -0.01540 0.06898 0.05355 -3.11691 D7 -2.93589 0.00071 -0.03549 -0.08508 -0.12182 -3.05771 D8 0.11624 0.00296 -0.06980 0.09744 0.02724 0.14349 D9 0.06079 -0.00148 0.01906 -0.11347 -0.09529 -0.03450 D10 3.11251 0.00078 -0.01540 0.06929 0.05387 -3.11681 D11 -2.93579 0.00070 -0.03547 -0.08514 -0.12186 -3.05765 D12 0.11593 0.00297 -0.06993 0.09763 0.02730 0.14323 D13 0.53642 -0.00014 -0.02835 -0.01452 -0.04430 0.49212 D14 2.61598 0.00072 0.00192 0.03189 0.03421 2.65018 D15 -2.74277 -0.00240 0.02331 -0.04307 -0.02055 -2.76332 D16 -0.66321 -0.00154 0.05358 0.00333 0.05795 -0.60525 Item Value Threshold Converged? Maximum Force 0.018366 0.000450 NO RMS Force 0.004138 0.000300 NO Maximum Displacement 0.324716 0.001800 NO RMS Displacement 0.098991 0.001200 NO Predicted change in Energy=-7.447412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450329 0.003457 -0.385786 2 1 0 -1.917245 0.145519 -1.343380 3 6 0 -0.764877 1.190946 0.221739 4 1 0 -1.194830 2.125216 -0.088852 5 1 0 -0.753086 1.154167 1.297526 6 6 0 -1.371308 -1.203303 0.167998 7 1 0 -1.794022 -2.076315 -0.296792 8 1 0 -0.923916 -1.331480 1.133409 9 6 0 1.450280 0.001188 0.385739 10 1 0 1.917717 0.142595 1.343185 11 6 0 1.369559 -1.205453 -0.168079 12 1 0 1.791019 -2.079065 0.296708 13 1 0 0.921765 -1.333099 -1.133383 14 6 0 0.766489 1.189825 -0.221653 15 1 0 1.197933 2.123379 0.089062 16 1 0 0.754628 1.153271 -1.297543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074792 0.000000 3 C 1.499686 2.206913 0.000000 4 H 2.157617 2.452534 1.074332 0.000000 5 H 2.154952 3.057290 1.076480 1.749319 0.000000 6 C 1.330109 2.098006 2.470440 3.343076 2.686205 7 H 2.109858 2.459081 3.464536 4.249134 3.749855 8 H 2.089766 3.050035 2.686833 3.676421 2.496910 9 C 3.001465 3.788260 2.519789 3.425396 2.648686 10 H 3.788461 4.682368 3.090791 3.958467 2.856317 11 C 3.075814 3.742933 3.232724 4.204251 3.495916 12 H 3.912677 4.624921 4.151047 5.171067 4.234135 13 H 2.823494 3.207864 3.324442 4.186999 3.860173 14 C 2.519661 3.090514 1.594264 2.177008 2.149019 15 H 3.425324 3.958302 2.177076 2.399369 2.491231 16 H 2.648625 2.855972 2.149077 2.491184 3.001264 6 7 8 9 10 6 C 0.000000 7 H 1.075578 0.000000 8 H 1.071731 1.832304 0.000000 9 C 3.075642 3.912463 2.823442 0.000000 10 H 3.743019 4.624942 3.208081 1.074800 0.000000 11 C 2.761396 3.283780 2.640035 1.330118 2.098006 12 H 3.283876 3.633837 2.937656 2.109854 2.459053 13 H 2.639815 2.937303 2.923164 2.089829 3.050080 14 C 3.232501 4.150847 3.324251 1.499784 2.206974 15 H 4.204051 5.170891 4.186760 2.157635 2.452431 16 H 3.495834 4.234070 3.860185 2.155149 3.057399 11 12 13 14 15 11 C 0.000000 12 H 1.075571 0.000000 13 H 1.071740 1.832275 0.000000 14 C 2.470612 3.464679 2.687100 0.000000 15 H 3.343158 4.249165 3.676668 1.074342 0.000000 16 H 2.686524 3.750165 2.497383 1.076576 1.749372 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 -1.473450 -0.004543 0.284899 2 1 0 -2.005396 -0.146099 1.208032 3 6 0 -0.748913 -1.192730 -0.273953 4 1 0 -1.200162 -2.126565 0.006251 5 1 0 -0.662966 -1.156020 -1.346368 6 6 0 -1.355271 1.202111 -0.262103 7 1 0 -1.808162 2.075559 0.172459 8 1 0 -0.842276 1.329802 -1.194380 9 6 0 1.473439 -0.005140 -0.284866 10 1 0 2.005618 -0.147053 -1.207820 11 6 0 1.355916 1.201609 0.262088 12 1 0 1.809261 2.074785 -0.172532 13 1 0 0.842777 1.329742 1.194235 14 6 0 0.748251 -1.193078 0.273933 15 1 0 1.199174 -2.127068 -0.006319 16 1 0 0.662298 -1.156456 1.346448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6871050 3.4973671 2.2711669 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 228.1194985986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.676356695 A.U. after 13 cycles Convg = 0.2376D-08 -V/T = 2.0016 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 -0.000495611 -0.013125633 0.011519832 2 1 0.000196616 -0.001037556 -0.000465874 3 6 0.016492469 -0.002398261 -0.000186949 4 1 -0.005351498 0.004123300 -0.002124266 5 1 -0.006717000 -0.001077500 0.004916942 6 6 -0.018017016 0.015092960 -0.004682994 7 1 0.000811155 0.000938588 0.000377359 8 1 -0.001571094 -0.002507115 -0.001499893 9 6 0.000483415 -0.013090500 -0.011554172 10 1 -0.000212015 -0.001040126 0.000466252 11 6 0.017997767 0.015075328 0.004688747 12 1 -0.000796251 0.000939187 -0.000376681 13 1 0.001574798 -0.002498028 0.001503728 14 6 -0.016459882 -0.002411177 0.000140161 15 1 0.005346754 0.004110455 0.002124596 16 1 0.006717393 -0.001093922 -0.004846790 ------------------------------------------------------------------- Cartesian Forces: Max 0.018017016 RMS 0.007332583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015643868 RMS 0.004024083 Search for a local minimum. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.63D-03 DEPred=-7.45D-03 R= 6.22D-01 SS= 1.41D+00 RLast= 7.07D-01 DXNew= 4.0363D+00 2.1214D+00 Trust test= 6.22D-01 RLast= 7.07D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.01541 0.01675 0.01930 0.02027 Eigenvalues --- 0.02088 0.02150 0.02255 0.02311 0.02315 Eigenvalues --- 0.02372 0.02538 0.03068 0.03880 0.04138 Eigenvalues --- 0.07483 0.09149 0.11359 0.13688 0.13874 Eigenvalues --- 0.14306 0.15036 0.15301 0.15905 0.15932 Eigenvalues --- 0.16120 0.17579 0.19920 0.28290 0.30912 Eigenvalues --- 0.31453 0.33060 0.33939 0.34264 0.36480 Eigenvalues --- 0.36488 0.36707 0.36713 0.38478 0.44136 Eigenvalues --- 0.44398 0.479781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.57149307D-03 EMin= 3.46168220D-04 Quartic linear search produced a step of -0.16600. Iteration 1 RMS(Cart)= 0.03903405 RMS(Int)= 0.02713586 Iteration 2 RMS(Cart)= 0.02380923 RMS(Int)= 0.00141770 Iteration 3 RMS(Cart)= 0.00037036 RMS(Int)= 0.00140046 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00140046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03106 0.00019 0.00057 0.00006 0.00063 2.03169 R2 2.83400 0.00268 0.01421 0.00660 0.02035 2.85434 R3 2.51354 -0.01563 -0.00387 -0.05263 -0.05785 2.45569 R4 5.81245 -0.00142 -0.02606 0.17707 0.15146 5.96391 R5 5.33563 0.00096 -0.01523 0.08240 0.06962 5.40525 R6 4.76147 -0.00263 0.00560 -0.00339 0.00289 4.76436 R7 2.03019 0.00555 0.00402 0.00598 0.01034 2.04053 R8 2.03425 0.00170 0.00430 0.00015 0.00481 2.03907 R9 4.76171 -0.00264 0.00555 -0.00321 0.00301 4.76473 R10 3.01272 -0.00594 -0.00040 -0.02174 -0.02236 2.99036 R11 4.11408 0.00108 0.01198 0.00930 0.02081 4.13488 R12 4.06117 0.00453 0.02006 0.04664 0.06620 4.12737 R13 4.11395 0.00110 0.01201 0.00916 0.02069 4.13464 R14 4.06106 0.00454 0.02001 0.04718 0.06669 4.12774 R15 2.03255 -0.00377 -0.00090 -0.00771 -0.00837 2.02418 R16 2.02528 -0.00177 -0.00009 -0.00757 -0.00741 2.01787 R17 5.81212 -0.00141 -0.02601 0.17740 0.15185 5.96397 R18 5.21828 0.00731 -0.02012 0.36471 0.34067 5.55895 R19 6.20563 0.00414 -0.06188 0.40258 0.34029 6.54591 R20 4.98853 0.00137 -0.00109 0.17176 0.17086 5.15939 R21 6.20544 0.00414 -0.06183 0.40236 0.34013 6.54557 R22 5.33553 0.00096 -0.01516 0.08263 0.06992 5.40545 R23 4.98894 0.00136 -0.00109 0.17160 0.17070 5.15965 R24 2.03108 0.00019 0.00057 0.00003 0.00060 2.03168 R25 2.51356 -0.01564 -0.00386 -0.05279 -0.05799 2.45557 R26 2.83418 0.00263 0.01420 0.00652 0.02026 2.85444 R27 2.03253 -0.00377 -0.00090 -0.00771 -0.00836 2.02417 R28 2.02529 -0.00178 -0.00009 -0.00760 -0.00744 2.01786 R29 2.03021 0.00556 0.00402 0.00595 0.01031 2.04053 R30 2.03443 0.00164 0.00429 -0.00001 0.00465 2.03909 A1 2.04297 -0.00092 -0.00412 -0.00300 -0.00726 2.03571 A2 2.11376 -0.00289 0.00013 -0.01434 -0.01441 2.09935 A3 2.12067 0.00362 0.00355 0.02441 0.02643 2.14710 A4 1.96986 -0.00387 -0.00395 -0.03531 -0.04036 1.92951 A5 1.96361 -0.00433 -0.00618 -0.02963 -0.03694 1.92667 A6 1.89970 0.00147 -0.00449 0.00450 -0.00147 1.89823 A7 2.13310 -0.00019 0.00040 -0.00166 -0.00291 2.13019 A8 2.10406 0.00223 0.00551 0.01291 0.01335 2.11741 A9 2.04457 -0.00181 -0.00618 -0.00494 -0.01266 2.03191 A10 2.11373 -0.00289 0.00014 -0.01437 -0.01443 2.09930 A11 2.04292 -0.00091 -0.00411 -0.00303 -0.00728 2.03565 A12 2.12078 0.00361 0.00353 0.02444 0.02644 2.14722 A13 2.13309 -0.00019 0.00040 -0.00172 -0.00295 2.13014 A14 2.10414 0.00223 0.00550 0.01289 0.01335 2.11749 A15 2.04452 -0.00180 -0.00619 -0.00492 -0.01263 2.03189 A16 1.96975 -0.00388 -0.00393 -0.03532 -0.04035 1.92940 A17 1.96367 -0.00435 -0.00618 -0.02968 -0.03698 1.92668 A18 1.89965 0.00148 -0.00449 0.00458 -0.00139 1.89826 D1 0.49242 0.00245 0.00734 0.00283 0.00929 0.50170 D2 2.65060 -0.00198 -0.00569 -0.04184 -0.04779 2.60282 D3 -2.76337 0.00040 0.00344 0.07123 0.07491 -2.68846 D4 -0.60518 -0.00403 -0.00959 0.02657 0.01784 -0.58735 D5 -0.03492 0.00211 0.01585 0.05994 0.07588 0.04097 D6 -3.11691 -0.00251 -0.00889 -0.06894 -0.07901 3.08727 D7 -3.05771 0.00409 0.02022 -0.01211 0.00736 -3.05035 D8 0.14349 -0.00054 -0.00452 -0.14098 -0.14753 -0.00405 D9 -0.03450 0.00210 0.01582 0.05975 0.07566 0.04116 D10 -3.11681 -0.00252 -0.00894 -0.06867 -0.07879 3.08759 D11 -3.05765 0.00408 0.02023 -0.01217 0.00730 -3.05035 D12 0.14323 -0.00054 -0.00453 -0.14059 -0.14714 -0.00392 D13 0.49212 0.00246 0.00735 0.00293 0.00940 0.50152 D14 2.65018 -0.00199 -0.00568 -0.04166 -0.04759 2.60260 D15 -2.76332 0.00041 0.00341 0.07121 0.07486 -2.68846 D16 -0.60525 -0.00403 -0.00962 0.02663 0.01787 -0.58738 Item Value Threshold Converged? Maximum Force 0.015644 0.000450 NO RMS Force 0.004024 0.000300 NO Maximum Displacement 0.192783 0.001800 NO RMS Displacement 0.056368 0.001200 NO Predicted change in Energy=-8.299261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461015 -0.002395 -0.373787 2 1 0 -1.938416 0.152360 -1.324595 3 6 0 -0.755760 1.188210 0.231644 4 1 0 -1.222118 2.108063 -0.088284 5 1 0 -0.790485 1.137912 1.308939 6 6 0 -1.461222 -1.180028 0.175641 7 1 0 -1.895963 -2.032094 -0.306383 8 1 0 -0.950365 -1.363591 1.095181 9 6 0 1.461045 -0.004678 0.373673 10 1 0 1.939093 0.149400 1.324255 11 6 0 1.459390 -1.182266 -0.175689 12 1 0 1.893035 -2.034914 0.306283 13 1 0 0.948138 -1.365169 -1.095133 14 6 0 0.757385 1.187075 -0.231478 15 1 0 1.225304 2.106138 0.088431 16 1 0 0.791733 1.136825 -1.308799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075126 0.000000 3 C 1.510454 2.212134 0.000000 4 H 2.143040 2.422049 1.079803 0.000000 5 H 2.140439 3.037196 1.079028 1.754917 0.000000 6 C 1.299496 2.062445 2.471713 3.307321 2.665914 7 H 2.076873 2.410477 3.458308 4.200302 3.725625 8 H 2.066757 3.021534 2.700973 3.677883 2.515705 9 C 3.016146 3.803303 2.521384 3.446222 2.692511 10 H 3.803567 4.695902 3.087905 3.978051 2.903099 11 C 3.155963 3.827048 3.269857 4.245515 3.556583 12 H 3.980362 4.703611 4.172555 5.198474 4.274742 13 H 2.860334 3.269211 3.344151 4.217476 3.881724 14 C 2.521188 3.087537 1.582432 2.187958 2.184308 15 H 3.446139 3.977816 2.188085 2.453795 2.547647 16 H 2.692015 2.902264 2.184110 2.547264 3.058752 6 7 8 9 10 6 C 0.000000 7 H 1.071150 0.000000 8 H 1.067813 1.818084 0.000000 9 C 3.155996 3.980250 2.860440 0.000000 10 H 3.827380 4.703780 3.269646 1.075117 0.000000 11 C 2.941668 3.463766 2.730367 1.299429 2.062349 12 H 3.463949 3.838212 3.026212 2.076780 2.410314 13 H 2.730231 3.025859 2.898584 2.066737 3.021481 14 C 3.269731 4.172399 3.343999 1.510503 2.212128 15 H 4.245459 5.198380 4.217357 2.143007 2.421896 16 H 3.556287 4.274412 3.881508 2.140495 3.037172 11 12 13 14 15 11 C 0.000000 12 H 1.071146 0.000000 13 H 1.067805 1.818064 0.000000 14 C 2.471781 3.458338 2.701155 0.000000 15 H 3.307289 4.200195 3.677991 1.079800 0.000000 16 H 2.666062 3.725760 2.515967 1.079039 1.754937 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 -1.479572 0.004330 0.291662 2 1 0 -2.009428 -0.149967 1.214344 3 6 0 -0.742650 -1.186911 -0.273460 4 1 0 -1.226928 -2.106347 0.019944 5 1 0 -0.717152 -1.136638 -1.351014 6 6 0 -1.448102 1.181935 -0.256925 7 1 0 -1.908334 2.034398 0.200081 8 1 0 -0.886562 1.365012 -1.146520 9 6 0 1.479651 0.004066 -0.291548 10 1 0 2.009875 -0.150470 -1.213967 11 6 0 1.448350 1.181684 0.256862 12 1 0 1.908953 2.033934 -0.200159 13 1 0 0.886737 1.365072 1.146338 14 6 0 0.742289 -1.187051 0.273391 15 1 0 1.226543 -2.106532 -0.019901 16 1 0 0.716500 -1.136776 1.350950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7767122 3.3238579 2.2137161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.4911375881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.681311183 A.U. after 11 cycles Convg = 0.4415D-08 -V/T = 2.0009 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 -0.005241931 0.023391425 -0.004825871 2 1 0.000364890 0.000685462 -0.000920604 3 6 0.007893937 -0.004274506 -0.007922101 4 1 -0.001137482 0.002710051 0.000039182 5 1 0.000124843 0.000965993 0.002762574 6 6 -0.002175364 -0.020400574 0.004717055 7 1 -0.003468387 -0.001686971 0.000367567 8 1 -0.003257569 -0.001387561 0.004572213 9 6 0.005260697 0.023493710 0.004860171 10 1 -0.000371238 0.000686482 0.000934802 11 6 0.002147529 -0.020488479 -0.004761508 12 1 0.003470787 -0.001697225 -0.000370752 13 1 0.003243063 -0.001391992 -0.004570855 14 6 -0.007878578 -0.004289646 0.007914264 15 1 0.001128186 0.002715570 -0.000038780 16 1 -0.000103382 0.000968262 -0.002757358 ------------------------------------------------------------------- Cartesian Forces: Max 0.023493710 RMS 0.007234289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021407541 RMS 0.004242874 Search for a local minimum. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.95D-03 DEPred=-8.30D-03 R= 5.97D-01 SS= 1.41D+00 RLast= 7.57D-01 DXNew= 4.0363D+00 2.2699D+00 Trust test= 5.97D-01 RLast= 7.57D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- -0.00056 0.01430 0.01682 0.01883 0.02029 Eigenvalues --- 0.02090 0.02150 0.02262 0.02311 0.02312 Eigenvalues --- 0.02367 0.02515 0.03062 0.04313 0.04507 Eigenvalues --- 0.06404 0.09283 0.10652 0.13486 0.13891 Eigenvalues --- 0.14221 0.15086 0.15413 0.15951 0.15989 Eigenvalues --- 0.16203 0.16516 0.19867 0.28182 0.30652 Eigenvalues --- 0.31332 0.31948 0.33390 0.34305 0.36479 Eigenvalues --- 0.36484 0.36825 0.37095 0.39062 0.44569 Eigenvalues --- 0.47981 0.586801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.01220392D-03 EMin=-5.63253626D-04 Quartic linear search produced a step of -0.07837. Iteration 1 RMS(Cart)= 0.05458912 RMS(Int)= 0.05323688 Iteration 2 RMS(Cart)= 0.04356301 RMS(Int)= 0.00879481 Iteration 3 RMS(Cart)= 0.00924925 RMS(Int)= 0.00077515 Iteration 4 RMS(Cart)= 0.00004973 RMS(Int)= 0.00077403 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00077403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03169 0.00075 -0.00005 0.00112 0.00107 2.03276 R2 2.85434 -0.00081 -0.00159 -0.00721 -0.00906 2.84528 R3 2.45569 0.02131 0.00453 0.03195 0.03569 2.49138 R4 5.96391 0.00369 -0.01187 0.23184 0.22062 6.18452 R5 5.40525 0.00405 -0.00546 0.14451 0.14021 5.54546 R6 4.76436 -0.00128 -0.00023 0.04819 0.04803 4.81239 R7 2.04053 0.00271 -0.00081 -0.00911 -0.00928 2.03125 R8 2.03907 0.00455 -0.00038 0.00078 0.00076 2.03983 R9 4.76473 -0.00130 -0.00024 0.04796 0.04780 4.81253 R10 2.99036 -0.00380 0.00175 -0.02148 -0.01834 2.97202 R11 4.13488 0.00009 -0.00163 0.02534 0.02287 4.15776 R12 4.12737 -0.00251 -0.00519 -0.11153 -0.11723 4.01014 R13 4.13464 0.00010 -0.00162 0.02546 0.02299 4.15763 R14 4.12774 -0.00253 -0.00523 -0.11196 -0.11770 4.01005 R15 2.02418 0.00242 0.00066 0.00685 0.00850 2.03268 R16 2.01787 0.00306 0.00058 0.00488 0.00562 2.02349 R17 5.96397 0.00369 -0.01190 0.23168 0.22043 6.18440 R18 5.55895 -0.00168 -0.02670 0.34756 0.32165 5.88060 R19 6.54591 0.00027 -0.02667 0.54455 0.51639 7.06231 R20 5.15939 0.00208 -0.01339 0.20310 0.18956 5.34895 R21 6.54557 0.00027 -0.02666 0.54463 0.51650 7.06207 R22 5.40545 0.00405 -0.00548 0.14431 0.13998 5.54543 R23 5.15965 0.00208 -0.01338 0.20312 0.18959 5.34924 R24 2.03168 0.00076 -0.00005 0.00114 0.00109 2.03277 R25 2.45557 0.02141 0.00455 0.03205 0.03581 2.49138 R26 2.85444 -0.00082 -0.00159 -0.00714 -0.00899 2.84545 R27 2.02417 0.00242 0.00066 0.00687 0.00852 2.03270 R28 2.01786 0.00307 0.00058 0.00489 0.00564 2.02350 R29 2.04053 0.00273 -0.00081 -0.00908 -0.00927 2.03126 R30 2.03909 0.00453 -0.00036 0.00085 0.00084 2.03992 A1 2.03571 -0.00109 0.00057 -0.00708 -0.00767 2.02804 A2 2.09935 0.00033 0.00113 0.00122 0.00120 2.10055 A3 2.14710 0.00076 -0.00207 0.01003 0.00658 2.15368 A4 1.92951 0.00080 0.00316 -0.00006 0.00251 1.93201 A5 1.92667 -0.00030 0.00290 -0.00211 0.00046 1.92714 A6 1.89823 -0.00130 0.00012 -0.01084 -0.01061 1.88762 A7 2.13019 0.00148 0.00023 -0.00514 -0.00456 2.12563 A8 2.11741 -0.00197 -0.00105 0.00259 0.00073 2.11814 A9 2.03191 0.00065 0.00099 0.00414 0.00595 2.03786 A10 2.09930 0.00035 0.00113 0.00123 0.00121 2.10052 A11 2.03565 -0.00107 0.00057 -0.00710 -0.00769 2.02795 A12 2.14722 0.00073 -0.00207 0.01003 0.00658 2.15380 A13 2.13014 0.00149 0.00023 -0.00513 -0.00455 2.12559 A14 2.11749 -0.00199 -0.00105 0.00259 0.00073 2.11822 A15 2.03189 0.00066 0.00099 0.00411 0.00592 2.03781 A16 1.92940 0.00081 0.00316 -0.00006 0.00251 1.93192 A17 1.92668 -0.00030 0.00290 -0.00212 0.00046 1.92715 A18 1.89826 -0.00130 0.00011 -0.01086 -0.01064 1.88761 D1 0.50170 -0.00004 -0.00073 -0.01913 -0.01964 0.48207 D2 2.60282 -0.00134 0.00375 -0.03410 -0.03097 2.57184 D3 -2.68846 0.00009 -0.00587 0.07981 0.07470 -2.61376 D4 -0.58735 -0.00121 -0.00140 0.06484 0.06336 -0.52398 D5 0.04097 -0.00220 -0.00595 -0.01485 -0.02118 0.01978 D6 3.08727 -0.00013 0.00619 0.00606 0.01223 3.09949 D7 -3.05035 -0.00229 -0.00058 -0.11706 -0.11905 3.11379 D8 -0.00405 -0.00023 0.01156 -0.09615 -0.08564 -0.08969 D9 0.04116 -0.00220 -0.00593 -0.01488 -0.02120 0.01996 D10 3.08759 -0.00015 0.00618 0.00582 0.01197 3.09955 D11 -3.05035 -0.00229 -0.00057 -0.11711 -0.11910 3.11374 D12 -0.00392 -0.00024 0.01153 -0.09641 -0.08593 -0.08985 D13 0.50152 -0.00004 -0.00074 -0.01923 -0.01975 0.48177 D14 2.60260 -0.00134 0.00373 -0.03424 -0.03112 2.57147 D15 -2.68846 0.00008 -0.00587 0.07973 0.07461 -2.61385 D16 -0.58738 -0.00122 -0.00140 0.06472 0.06324 -0.52414 Item Value Threshold Converged? Maximum Force 0.021408 0.000450 NO RMS Force 0.004243 0.000300 NO Maximum Displacement 0.384329 0.001800 NO RMS Displacement 0.089330 0.001200 NO Predicted change in Energy=-4.996743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490703 0.006280 -0.407150 2 1 0 -2.015236 0.197448 -1.326622 3 6 0 -0.760442 1.176138 0.197131 4 1 0 -1.229871 2.102065 -0.081590 5 1 0 -0.765441 1.107467 1.274364 6 6 0 -1.548789 -1.183394 0.158036 7 1 0 -2.099317 -1.994673 -0.284422 8 1 0 -1.002548 -1.402660 1.052533 9 6 0 1.490673 0.003970 0.407075 10 1 0 2.015727 0.194403 1.326407 11 6 0 1.546990 -1.185788 -0.158106 12 1 0 2.096413 -1.997834 0.284332 13 1 0 1.000284 -1.404389 -1.052485 14 6 0 0.762079 1.175055 -0.197065 15 1 0 1.232959 2.100201 0.081820 16 1 0 0.767000 1.106560 -1.274360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075691 0.000000 3 C 1.505657 2.203218 0.000000 4 H 2.136898 2.407170 1.074890 0.000000 5 H 2.136845 3.025765 1.079431 1.744572 0.000000 6 C 1.318384 2.080507 2.488054 3.309588 2.666058 7 H 2.095063 2.428713 3.475417 4.192891 3.719181 8 H 2.086644 3.040768 2.727734 3.690665 2.531041 9 C 3.090562 3.915935 2.546679 3.470182 2.657057 10 H 3.916077 4.825685 3.153756 4.019395 2.927676 11 C 3.272709 3.996027 3.321014 4.304276 3.557854 12 H 4.166776 4.931542 4.271221 5.292187 4.337427 13 H 2.934529 3.425550 3.364642 4.267487 3.852458 14 C 2.546605 3.153585 1.572725 2.200125 2.122025 15 H 3.470149 4.019323 2.200190 2.468246 2.530076 16 H 2.657046 2.927466 2.122076 2.530065 2.973949 6 7 8 9 10 6 C 0.000000 7 H 1.075650 0.000000 8 H 1.070786 1.827794 0.000000 9 C 3.272642 4.166626 2.934515 0.000000 10 H 3.996147 4.931572 3.425727 1.075694 0.000000 11 C 3.111880 3.737085 2.830694 1.318380 2.080486 12 H 3.737213 4.234105 3.247758 2.095043 2.428649 13 H 2.830542 3.247441 2.905587 2.086689 3.040787 14 C 3.320917 4.271112 3.364524 1.505747 2.203242 15 H 4.304176 5.292088 4.267296 2.136912 2.407029 16 H 3.557883 4.337441 3.852521 2.136968 3.025778 11 12 13 14 15 11 C 0.000000 12 H 1.075656 0.000000 13 H 1.070788 1.827773 0.000000 14 C 2.488209 3.475546 2.728006 0.000000 15 H 3.309669 4.192906 3.690927 1.074896 0.000000 16 H 2.666321 3.719425 2.531505 1.079482 1.744610 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 -1.515672 -0.005872 0.301057 2 1 0 -2.103866 -0.196579 1.181267 3 6 0 -0.745591 -1.176347 -0.250276 4 1 0 -1.234255 -2.101880 -0.005356 5 1 0 -0.674594 -1.107709 -1.325180 6 6 0 -1.532805 1.183830 -0.266791 7 1 0 -2.112487 1.995574 0.135781 8 1 0 -0.924696 1.402619 -1.120557 9 6 0 1.515680 -0.006024 -0.301002 10 1 0 2.104071 -0.196919 -1.181043 11 6 0 1.532992 1.183707 0.266769 12 1 0 2.112898 1.995289 -0.135824 13 1 0 0.924784 1.402787 1.120394 14 6 0 0.745359 -1.176493 0.250254 15 1 0 1.233969 -2.102033 0.005232 16 1 0 0.674391 -1.107964 1.325218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8323755 3.1042423 2.1162045 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 225.1833719504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.682842272 A.U. after 11 cycles Convg = 0.5149D-08 -V/T = 2.0015 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 -0.007765935 0.000737482 0.006275797 2 1 0.000830360 -0.001238819 -0.000938564 3 6 0.016193219 -0.005882980 0.012995726 4 1 -0.000264972 0.005584723 -0.003434730 5 1 -0.007829198 0.000425070 0.004119844 6 6 -0.001854621 -0.000318791 -0.006544388 7 1 0.001077801 0.000646035 0.000245992 8 1 -0.004034566 0.000052732 0.002875807 9 6 0.007764399 0.000772460 -0.006294216 10 1 -0.000837646 -0.001241120 0.000941504 11 6 0.001841127 -0.000333774 0.006545142 12 1 -0.001075060 0.000651744 -0.000247981 13 1 0.004034788 0.000055874 -0.002875517 14 6 -0.016171248 -0.005906264 -0.013016042 15 1 0.000262934 0.005582931 0.003434792 16 1 0.007828618 0.000412697 -0.004083167 ------------------------------------------------------------------- Cartesian Forces: Max 0.016193219 RMS 0.005638906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009716511 RMS 0.003245797 Search for a local minimum. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.53D-03 DEPred=-5.00D-03 R= 3.06D-01 Trust test= 3.06D-01 RLast= 9.74D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- -0.05247 0.00268 0.01688 0.01873 0.02046 Eigenvalues --- 0.02101 0.02131 0.02254 0.02307 0.02309 Eigenvalues --- 0.02367 0.02534 0.03072 0.04543 0.05170 Eigenvalues --- 0.05927 0.08817 0.09666 0.12826 0.13101 Eigenvalues --- 0.14081 0.14917 0.15306 0.15884 0.15990 Eigenvalues --- 0.16325 0.16331 0.19901 0.24971 0.28829 Eigenvalues --- 0.30492 0.30834 0.32478 0.34365 0.36413 Eigenvalues --- 0.36480 0.36487 0.36828 0.39666 0.41577 Eigenvalues --- 0.44463 0.482281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.58297472D-02 EMin=-5.24688358D-02 Quartic linear search produced a step of -0.33174. Iteration 1 RMS(Cart)= 0.11332948 RMS(Int)= 0.02681086 Iteration 2 RMS(Cart)= 0.02074042 RMS(Int)= 0.00582593 Iteration 3 RMS(Cart)= 0.00059930 RMS(Int)= 0.00580307 Iteration 4 RMS(Cart)= 0.00000450 RMS(Int)= 0.00580306 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00580306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03276 0.00018 -0.00035 0.01343 0.01307 2.04584 R2 2.84528 0.00571 0.00301 0.00211 0.00589 2.85117 R3 2.49138 -0.00434 -0.01184 0.29779 0.27837 2.76976 R4 6.18452 0.00081 -0.07319 0.03189 -0.03654 6.14798 R5 5.54546 0.00304 -0.04651 0.21749 0.18137 5.72682 R6 4.81239 -0.00613 -0.01593 -0.19816 -0.21715 4.59524 R7 2.03125 0.00849 0.00308 0.11403 0.11684 2.14809 R8 2.03983 -0.00266 -0.00025 0.06842 0.07189 2.11172 R9 4.81253 -0.00613 -0.01586 -0.19978 -0.21866 4.59387 R10 2.97202 -0.00412 0.00609 -0.22352 -0.21340 2.75862 R11 4.15776 -0.00361 -0.00759 -0.17058 -0.17788 3.97988 R12 4.01014 0.00971 0.03889 0.12701 0.16112 4.17127 R13 4.15763 -0.00359 -0.00763 -0.16909 -0.17636 3.98127 R14 4.01005 0.00972 0.03905 0.12496 0.15940 4.16945 R15 2.03268 -0.00120 -0.00282 0.04139 0.04050 2.07318 R16 2.02349 0.00091 -0.00186 0.07170 0.06997 2.09346 R17 6.18440 0.00082 -0.07313 0.03168 -0.03659 6.14781 R18 5.88060 0.00179 -0.10671 -0.11671 -0.23943 5.64117 R19 7.06231 0.00008 -0.17131 -0.08800 -0.26223 6.80008 R20 5.34895 0.00132 -0.06289 0.11449 0.05344 5.40239 R21 7.06207 0.00009 -0.17134 -0.08747 -0.26171 6.80035 R22 5.54543 0.00305 -0.04644 0.21750 0.18145 5.72688 R23 5.34924 0.00132 -0.06289 0.11400 0.05280 5.40204 R24 2.03277 0.00018 -0.00036 0.01358 0.01322 2.04598 R25 2.49138 -0.00434 -0.01188 0.29909 0.27967 2.77105 R26 2.84545 0.00567 0.00298 0.00165 0.00544 2.85089 R27 2.03270 -0.00120 -0.00283 0.04151 0.04063 2.07332 R28 2.02350 0.00091 -0.00187 0.07177 0.07003 2.09352 R29 2.03126 0.00850 0.00307 0.11414 0.11699 2.14825 R30 2.03992 -0.00269 -0.00028 0.06766 0.07125 2.11117 A1 2.02804 0.00090 0.00254 -0.04089 -0.04266 1.98538 A2 2.10055 -0.00097 -0.00040 0.00420 -0.00218 2.09837 A3 2.15368 0.00020 -0.00218 0.04459 0.03216 2.18585 A4 1.93201 -0.00097 -0.00083 -0.02850 -0.03027 1.90175 A5 1.92714 0.00020 -0.00015 -0.02443 -0.02909 1.89805 A6 1.88762 0.00021 0.00352 -0.07685 -0.07605 1.81157 A7 2.12563 0.00111 0.00151 0.06501 0.06411 2.18974 A8 2.11814 -0.00198 -0.00024 -0.09563 -0.11180 2.00634 A9 2.03786 0.00091 -0.00197 0.04237 0.03917 2.07703 A10 2.10052 -0.00097 -0.00040 0.00473 -0.00172 2.09879 A11 2.02795 0.00091 0.00255 -0.04048 -0.04229 1.98566 A12 2.15380 0.00019 -0.00218 0.04370 0.03133 2.18513 A13 2.12559 0.00111 0.00151 0.06543 0.06454 2.19013 A14 2.11822 -0.00199 -0.00024 -0.09630 -0.11251 2.00572 A15 2.03781 0.00091 -0.00196 0.04264 0.03947 2.07728 A16 1.93192 -0.00097 -0.00083 -0.02787 -0.02968 1.90223 A17 1.92715 0.00019 -0.00015 -0.02470 -0.02948 1.89766 A18 1.88761 0.00021 0.00353 -0.07700 -0.07619 1.81142 D1 0.48207 0.00075 0.00651 0.10415 0.10575 0.58782 D2 2.57184 0.00052 0.01027 -0.02597 -0.02029 2.55155 D3 -2.61376 -0.00239 -0.02478 -0.09452 -0.11713 -2.73089 D4 -0.52398 -0.00263 -0.02102 -0.22464 -0.24317 -0.76715 D5 0.01978 -0.00108 0.00703 -0.16579 -0.15913 -0.13934 D6 3.09949 -0.00031 -0.00406 0.06914 0.05722 -3.12647 D7 3.11379 0.00223 0.03949 0.03973 0.07620 -3.09319 D8 -0.08969 0.00300 0.02841 0.27466 0.29255 0.20286 D9 0.01996 -0.00109 0.00703 -0.16679 -0.16010 -0.14014 D10 3.09955 -0.00031 -0.00397 0.06811 0.05617 -3.12746 D11 3.11374 0.00223 0.03951 0.03903 0.07550 -3.09395 D12 -0.08985 0.00301 0.02851 0.27393 0.29177 0.20192 D13 0.48177 0.00076 0.00655 0.10420 0.10585 0.58762 D14 2.57147 0.00052 0.01032 -0.02586 -0.02025 2.55123 D15 -2.61385 -0.00238 -0.02475 -0.09476 -0.11726 -2.73111 D16 -0.52414 -0.00263 -0.02098 -0.22483 -0.24336 -0.76750 Item Value Threshold Converged? Maximum Force 0.009717 0.000450 NO RMS Force 0.003246 0.000300 NO Maximum Displacement 0.302589 0.001800 NO RMS Displacement 0.125358 0.001200 NO Predicted change in Energy=-3.022090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459418 0.061046 -0.353406 2 1 0 -1.880179 0.287178 -1.324934 3 6 0 -0.683248 1.203621 0.253621 4 1 0 -1.167940 2.184484 -0.054787 5 1 0 -0.815372 1.178329 1.362968 6 6 0 -1.484928 -1.311380 0.160448 7 1 0 -2.013205 -2.154427 -0.301919 8 1 0 -1.044624 -1.441222 1.168675 9 6 0 1.459173 0.059253 0.353992 10 1 0 1.879073 0.284747 1.326128 11 6 0 1.482936 -1.313660 -0.160596 12 1 0 2.009676 -2.157958 0.301415 13 1 0 1.042576 -1.441854 -1.169045 14 6 0 0.685371 1.202613 -0.254215 15 1 0 1.170446 2.183263 0.054581 16 1 0 0.819441 1.176817 -1.363027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082609 0.000000 3 C 1.508774 2.182739 0.000000 4 H 2.164052 2.391721 1.136721 0.000000 5 H 2.146871 3.025356 1.117474 1.773889 0.000000 6 C 1.465691 2.217650 2.641326 3.516799 2.844822 7 H 2.284218 2.650602 3.654299 4.427381 3.913300 8 H 2.178438 3.147000 2.821898 3.828552 2.636731 9 C 3.003096 3.744598 2.430971 3.403737 2.728354 10 H 3.743848 4.600013 2.925764 3.847105 2.838993 11 C 3.253373 3.902423 3.346734 4.390370 3.716648 12 H 4.169818 4.873877 4.307474 5.392673 4.498733 13 H 3.030504 3.399464 3.464244 4.390704 4.090039 14 C 2.431694 2.926860 1.459801 2.106800 2.206378 15 H 3.403887 3.847664 2.106062 2.340942 2.581713 16 H 2.730839 2.842685 2.207339 2.583906 3.178626 6 7 8 9 10 6 C 0.000000 7 H 1.097082 0.000000 8 H 1.107812 1.899858 0.000000 9 C 3.253279 4.169893 3.030533 0.000000 10 H 3.901658 4.873391 3.398788 1.082688 0.000000 11 C 2.985178 3.598592 2.858634 1.466375 2.218598 12 H 3.598447 4.067874 3.254934 2.285135 2.652150 13 H 2.858820 3.255376 3.133901 2.178650 3.147501 14 C 3.346984 4.307471 3.465164 1.508627 2.182862 15 H 4.390302 5.392429 4.391427 2.164354 2.392352 16 H 3.717824 4.499669 4.091256 2.146242 3.024923 11 12 13 14 15 11 C 0.000000 12 H 1.097155 0.000000 13 H 1.107844 1.900089 0.000000 14 C 2.641307 3.654578 2.820942 0.000000 15 H 3.517445 4.428480 3.828196 1.136806 0.000000 16 H 2.844035 3.912512 2.635309 1.117185 1.773626 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 1.473479 -0.071378 -0.289215 2 1 0 1.936386 -0.297447 -1.241398 3 6 0 0.671792 -1.214123 0.283349 4 1 0 1.169757 -2.194877 -0.003508 5 1 0 0.755263 -1.188746 1.397412 6 6 0 1.476142 1.301079 0.225185 7 1 0 2.023922 2.144239 -0.213683 8 1 0 0.992129 1.430854 1.213181 9 6 0 -1.473259 -0.070299 0.289856 10 1 0 -1.935219 -0.295855 1.242710 11 6 0 -1.474841 1.302584 -0.225358 12 1 0 -2.021498 2.146769 0.213125 13 1 0 -0.990829 1.430845 -1.213589 14 6 0 -0.673307 -1.213489 -0.283860 15 1 0 -1.171175 -2.194249 0.003481 16 1 0 -0.758760 -1.187778 -1.397476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2994566 3.3211766 2.1127510 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4102775486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.618222057 A.U. after 14 cycles Convg = 0.3344D-08 -V/T = 2.0057 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 -0.011447377 -0.118317766 0.024076456 2 1 -0.001418592 -0.007571098 0.004438954 3 6 -0.082027865 0.020779190 0.017298693 4 1 0.007610123 -0.027058309 0.006453408 5 1 0.017469669 -0.000689090 -0.019860788 6 6 -0.003767849 0.119239177 -0.014015835 7 1 0.009828682 0.017925327 0.002665790 8 1 -0.009307959 -0.004273635 -0.024280961 9 6 0.011406645 -0.118667209 -0.024204591 10 1 0.001414547 -0.007607905 -0.004506392 11 6 0.003918135 0.119542603 0.014210681 12 1 -0.009841165 0.017994439 -0.002659836 13 1 0.009342888 -0.004327153 0.024280061 14 6 0.081996077 0.020810253 -0.017087505 15 1 -0.007537021 -0.027119162 -0.006470000 16 1 -0.017638938 -0.000659661 0.019661866 ------------------------------------------------------------------- Cartesian Forces: Max 0.119542603 RMS 0.040522144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.127084396 RMS 0.026481234 Search for a local minimum. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 6.46D-02 DEPred=-3.02D-02 R=-2.14D+00 Trust test=-2.14D+00 RLast= 1.09D+00 DXMaxT set to 1.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.01680 0.01753 0.02050 0.02100 Eigenvalues --- 0.02195 0.02271 0.02295 0.02330 0.02390 Eigenvalues --- 0.02428 0.03190 0.04885 0.05055 0.06180 Eigenvalues --- 0.08618 0.09481 0.12832 0.13241 0.13637 Eigenvalues --- 0.13683 0.14978 0.15296 0.15860 0.16088 Eigenvalues --- 0.16211 0.16905 0.19797 0.28199 0.29746 Eigenvalues --- 0.30611 0.32675 0.33636 0.33706 0.36479 Eigenvalues --- 0.36483 0.36813 0.38767 0.41636 0.44107 Eigenvalues --- 0.48053 0.589231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.40762951D-03 EMin= 4.46545711D-03 Quartic linear search produced a step of -0.92854. Iteration 1 RMS(Cart)= 0.09121764 RMS(Int)= 0.03199399 Iteration 2 RMS(Cart)= 0.03573026 RMS(Int)= 0.00111616 Iteration 3 RMS(Cart)= 0.00085587 RMS(Int)= 0.00097270 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00097270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04584 -0.00501 -0.01214 0.00020 -0.01194 2.03390 R2 2.85117 -0.01376 -0.00547 0.00418 -0.00234 2.84883 R3 2.76976 -0.12673 -0.25848 -0.01364 -0.27206 2.49769 R4 6.14798 -0.01239 0.03393 0.06786 0.10297 6.25096 R5 5.72682 -0.00838 -0.16841 0.08272 -0.08665 5.64017 R6 4.59524 0.02432 0.20163 -0.00701 0.19561 4.79085 R7 2.14809 -0.03301 -0.10849 0.00892 -0.09982 2.04827 R8 2.11172 -0.01715 -0.06675 -0.00039 -0.06806 2.04366 R9 4.59387 0.02443 0.20303 -0.00652 0.19752 4.79139 R10 2.75862 0.03471 0.19815 0.02899 0.22256 2.98119 R11 3.97988 0.00633 0.16516 -0.02370 0.14183 4.12171 R12 4.17127 -0.00582 -0.14961 0.08235 -0.06599 4.10528 R13 3.98127 0.00621 0.16376 -0.02403 0.14008 4.12135 R14 4.16945 -0.00571 -0.14801 0.08332 -0.06344 4.10601 R15 2.07318 -0.02644 -0.03761 -0.00309 -0.04047 2.03271 R16 2.09346 -0.02516 -0.06497 0.00242 -0.06266 2.03080 R17 6.14781 -0.01235 0.03398 0.06839 0.10354 6.25134 R18 5.64117 0.01876 0.22232 0.10072 0.32290 5.96407 R19 6.80008 0.01026 0.24349 0.08495 0.32808 7.12816 R20 5.40239 -0.00456 -0.04962 0.09072 0.04134 5.44373 R21 6.80035 0.01025 0.24301 0.08479 0.32746 7.12781 R22 5.72688 -0.00837 -0.16848 0.08332 -0.08612 5.64076 R23 5.40204 -0.00451 -0.04903 0.09072 0.04194 5.44397 R24 2.04598 -0.00508 -0.01227 0.00019 -0.01208 2.03390 R25 2.77105 -0.12708 -0.25968 -0.01364 -0.27326 2.49779 R26 2.85089 -0.01374 -0.00505 0.00409 -0.00202 2.84887 R27 2.07332 -0.02650 -0.03772 -0.00310 -0.04059 2.03274 R28 2.09352 -0.02518 -0.06502 0.00242 -0.06271 2.03081 R29 2.14825 -0.03312 -0.10863 0.00892 -0.09997 2.04828 R30 2.11117 -0.01691 -0.06616 -0.00040 -0.06747 2.04370 A1 1.98538 0.01095 0.03961 0.00402 0.04472 2.03010 A2 2.09837 -0.00151 0.00203 -0.00277 0.00034 2.09871 A3 2.18585 -0.01010 -0.02986 -0.00410 -0.03153 2.15432 A4 1.90175 -0.00496 0.02810 -0.00183 0.02645 1.92819 A5 1.89805 0.01411 0.02701 0.00510 0.03294 1.93099 A6 1.81157 0.00359 0.07062 0.00930 0.07975 1.89132 A7 2.18974 -0.01419 -0.05953 0.00495 -0.05547 2.13426 A8 2.00634 0.02115 0.10381 -0.00857 0.09571 2.10205 A9 2.07703 -0.00674 -0.03637 0.00551 -0.03166 2.04537 A10 2.09879 -0.00160 0.00160 -0.00284 -0.00015 2.09865 A11 1.98566 0.01090 0.03927 0.00396 0.04433 2.02999 A12 2.18513 -0.00996 -0.02909 -0.00400 -0.03064 2.15449 A13 2.19013 -0.01424 -0.05993 0.00491 -0.05589 2.13424 A14 2.00572 0.02122 0.10447 -0.00860 0.09636 2.10208 A15 2.07728 -0.00676 -0.03665 0.00551 -0.03190 2.04538 A16 1.90223 -0.00506 0.02756 -0.00185 0.02589 1.92812 A17 1.89766 0.01425 0.02738 0.00514 0.03335 1.93102 A18 1.81142 0.00361 0.07075 0.00934 0.07991 1.89134 D1 0.58782 0.00171 -0.09820 0.00087 -0.09769 0.49013 D2 2.55155 0.01063 0.01884 0.01347 0.03300 2.58455 D3 -2.73089 -0.00246 0.10876 -0.01766 0.09093 -2.63996 D4 -0.76715 0.00645 0.22579 -0.00506 0.22161 -0.54554 D5 -0.13934 0.00728 0.14775 0.00340 0.15102 0.01167 D6 -3.12647 0.00584 -0.05313 -0.01132 -0.06399 3.09273 D7 -3.09319 0.01063 -0.07076 0.02243 -0.04866 3.14133 D8 0.20286 0.00918 -0.27164 0.00770 -0.26366 -0.06080 D9 -0.14014 0.00731 0.14866 0.00350 0.15201 0.01187 D10 -3.12746 0.00593 -0.05216 -0.01081 -0.06250 3.09323 D11 -3.09395 0.01065 -0.07010 0.02279 -0.04765 3.14158 D12 0.20192 0.00928 -0.27092 0.00848 -0.26216 -0.06024 D13 0.58762 0.00172 -0.09829 0.00104 -0.09761 0.49000 D14 2.55123 0.01069 0.01880 0.01370 0.03319 2.58442 D15 -2.73111 -0.00246 0.10888 -0.01774 0.09097 -2.64014 D16 -0.76750 0.00651 0.22597 -0.00508 0.22177 -0.54573 Item Value Threshold Converged? Maximum Force 0.127084 0.000450 NO RMS Force 0.026481 0.000300 NO Maximum Displacement 0.301551 0.001800 NO RMS Displacement 0.116908 0.001200 NO Predicted change in Energy=-4.265561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500755 0.015729 -0.391341 2 1 0 -2.000801 0.222001 -1.321830 3 6 0 -0.752421 1.165143 0.234363 4 1 0 -1.202517 2.109641 -0.048777 5 1 0 -0.769802 1.089202 1.313013 6 6 0 -1.571801 -1.187891 0.150139 7 1 0 -2.111523 -1.995121 -0.312609 8 1 0 -1.037209 -1.409977 1.055551 9 6 0 1.500975 0.013473 0.391159 10 1 0 2.001878 0.219092 1.321335 11 6 0 1.569927 -1.190387 -0.150179 12 1 0 2.108575 -1.998384 0.312511 13 1 0 1.034871 -1.411730 -1.055502 14 6 0 0.753999 1.164049 -0.234086 15 1 0 1.205694 2.107831 0.048922 16 1 0 0.770688 1.088180 -1.312772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076292 0.000000 3 C 1.507535 2.206741 0.000000 4 H 2.142607 2.412697 1.083896 0.000000 5 H 2.142769 3.034765 1.081460 1.755851 0.000000 6 C 1.321722 2.082913 2.493040 3.324103 2.679670 7 H 2.103035 2.438528 3.483333 4.212479 3.735761 8 H 2.083508 3.040362 2.717848 3.692503 2.526596 9 C 3.102046 3.903877 2.535493 3.449106 2.676459 10 H 3.904235 4.796642 3.108486 3.964787 2.905059 11 C 3.307863 4.014686 3.330119 4.311254 3.579355 12 H 4.192770 4.948550 4.266065 5.288642 4.338115 13 H 2.984652 3.457646 3.390935 4.291789 3.888620 14 C 2.535209 3.107985 1.577576 2.180926 2.172806 15 H 3.448998 3.964458 2.181115 2.410192 2.556973 16 H 2.675563 2.903704 2.172420 2.556287 3.044315 6 7 8 9 10 6 C 0.000000 7 H 1.075665 0.000000 8 H 1.074655 1.835322 0.000000 9 C 3.308069 4.192837 2.984962 0.000000 10 H 4.015281 4.948998 3.458403 1.076295 0.000000 11 C 3.156050 3.771877 2.880826 1.321772 2.082922 12 H 3.772059 4.266148 3.285466 2.103077 2.438506 13 H 2.880697 3.285123 2.958051 2.083575 3.040401 14 C 3.329955 4.265881 3.390752 1.507557 2.206690 15 H 4.311207 5.288558 4.291723 2.142581 2.412525 16 H 3.578807 4.337535 3.888217 2.142824 3.034742 11 12 13 14 15 11 C 0.000000 12 H 1.075678 0.000000 13 H 1.074657 1.835337 0.000000 14 C 2.493220 3.483479 2.718134 0.000000 15 H 3.324236 4.212561 3.692728 1.083903 0.000000 16 H 2.679976 3.736089 2.526960 1.081480 1.755884 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 -1.522023 -0.016622 0.298104 2 1 0 -2.078637 -0.222419 1.196009 3 6 0 -0.737485 -1.166691 -0.280260 4 1 0 -1.204947 -2.110802 -0.025377 5 1 0 -0.688289 -1.090815 -1.357933 6 6 0 -1.558578 1.187015 -0.246753 7 1 0 -2.125136 1.994718 0.181830 8 1 0 -0.969016 1.408599 -1.117500 9 6 0 1.522230 -0.016865 -0.297899 10 1 0 2.079343 -0.222960 -1.195429 11 6 0 1.558668 1.186978 0.246631 12 1 0 2.125469 1.994503 -0.181998 13 1 0 0.969011 1.408823 1.117251 14 6 0 0.737199 -1.166787 0.280145 15 1 0 1.204707 -2.110957 0.025537 16 1 0 0.687433 -1.090852 1.357807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8301123 3.0591144 2.1008754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 224.5084988327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.685569839 A.U. after 12 cycles Convg = 0.8991D-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 -0.007714735 -0.004116004 0.006563590 2 1 0.000686052 -0.000640889 -0.000213596 3 6 0.010183051 -0.000588496 -0.003373048 4 1 -0.000868495 -0.000314695 0.000239465 5 1 -0.001316765 0.000469358 0.001160474 6 6 0.001168716 0.004973731 -0.004188396 7 1 0.000983807 0.001231167 0.000512470 8 1 -0.005400122 -0.001018184 0.000477301 9 6 0.007674402 -0.004174995 -0.006555687 10 1 -0.000696813 -0.000648606 0.000221065 11 6 -0.001145882 0.005041773 0.004188854 12 1 -0.000978974 0.001244032 -0.000520126 13 1 0.005379920 -0.001030232 -0.000460814 14 6 -0.010160287 -0.000583969 0.003341408 15 1 0.000849075 -0.000316067 -0.000238488 16 1 0.001357050 0.000472075 -0.001154471 ------------------------------------------------------------------- Cartesian Forces: Max 0.010183051 RMS 0.003632777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007747319 RMS 0.001831600 Search for a local minimum. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 DE= -2.73D-03 DEPred=-4.27D-03 R= 6.39D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 2.0182D+00 9.0175D-01 Trust test= 6.39D-01 RLast= 3.01D-01 DXMaxT set to 1.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.01340 0.01687 0.02045 0.02092 Eigenvalues --- 0.02187 0.02256 0.02286 0.02306 0.02367 Eigenvalues --- 0.02385 0.03049 0.04519 0.04731 0.07296 Eigenvalues --- 0.08771 0.08915 0.10829 0.13210 0.13373 Eigenvalues --- 0.14097 0.15145 0.15390 0.15948 0.15999 Eigenvalues --- 0.16331 0.16799 0.19999 0.28410 0.30528 Eigenvalues --- 0.30825 0.32615 0.33490 0.34293 0.36480 Eigenvalues --- 0.36486 0.36845 0.36964 0.41117 0.44346 Eigenvalues --- 0.48184 0.562251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06252017D-03 EMin= 2.54040377D-03 Quartic linear search produced a step of 0.32514. Iteration 1 RMS(Cart)= 0.03059958 RMS(Int)= 0.00038240 Iteration 2 RMS(Cart)= 0.00056066 RMS(Int)= 0.00019332 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00019332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03390 -0.00026 0.00037 0.00052 0.00089 2.03479 R2 2.84883 0.00117 0.00115 0.01682 0.01828 2.86711 R3 2.49769 -0.00769 0.00205 -0.01141 -0.00927 2.48842 R4 6.25096 -0.00020 0.02160 0.07979 0.10125 6.35221 R5 5.64017 0.00234 0.03080 0.12225 0.15291 5.79308 R6 4.79085 -0.00077 -0.00700 0.01660 0.00923 4.80008 R7 2.04827 0.00048 0.00553 0.00755 0.01293 2.06120 R8 2.04366 0.00109 0.00125 0.00885 0.01022 2.05388 R9 4.79139 -0.00080 -0.00687 0.01472 0.00747 4.79886 R10 2.98119 -0.00295 0.00298 -0.03332 -0.02978 2.95141 R11 4.12171 -0.00065 -0.01172 -0.00015 -0.01167 4.11004 R12 4.10528 0.00012 0.03093 -0.01780 0.01296 4.11824 R13 4.12135 -0.00063 -0.01180 0.00042 -0.01117 4.11018 R14 4.10601 0.00008 0.03120 -0.01997 0.01106 4.11707 R15 2.03271 -0.00206 0.00001 -0.00403 -0.00416 2.02855 R16 2.03080 -0.00167 0.00238 -0.00193 0.00043 2.03124 R17 6.25134 -0.00020 0.02177 0.07953 0.10116 6.35251 R18 5.96407 0.00094 0.02714 0.10356 0.13062 6.09469 R19 7.12816 0.00060 0.02141 0.09527 0.11690 7.24506 R20 5.44373 0.00097 0.03082 0.12270 0.15360 5.59732 R21 7.12781 0.00063 0.02138 0.09607 0.11766 7.24548 R22 5.64076 0.00235 0.03100 0.12198 0.15283 5.79359 R23 5.44397 0.00096 0.03080 0.12257 0.15345 5.59742 R24 2.03390 -0.00026 0.00037 0.00053 0.00090 2.03480 R25 2.49779 -0.00775 0.00208 -0.01152 -0.00935 2.48844 R26 2.84887 0.00117 0.00111 0.01680 0.01821 2.86708 R27 2.03274 -0.00205 0.00001 -0.00402 -0.00415 2.02858 R28 2.03081 -0.00168 0.00238 -0.00194 0.00043 2.03123 R29 2.04828 0.00049 0.00553 0.00757 0.01295 2.06123 R30 2.04370 0.00105 0.00123 0.00870 0.01006 2.05376 A1 2.03010 -0.00010 0.00067 -0.00772 -0.00726 2.02285 A2 2.09871 -0.00090 -0.00060 -0.00806 -0.00887 2.08984 A3 2.15432 0.00102 0.00021 0.01604 0.01588 2.17019 A4 1.92819 -0.00191 -0.00124 -0.01553 -0.01676 1.91144 A5 1.93099 -0.00060 0.00125 -0.00904 -0.00804 1.92295 A6 1.89132 -0.00034 0.00120 -0.01304 -0.01210 1.87922 A7 2.13426 -0.00050 0.00281 -0.00105 0.00175 2.13601 A8 2.10205 0.00103 -0.00523 0.00866 0.00351 2.10556 A9 2.04537 -0.00048 0.00244 -0.00745 -0.00509 2.04028 A10 2.09865 -0.00089 -0.00061 -0.00794 -0.00876 2.08988 A11 2.02999 -0.00008 0.00066 -0.00753 -0.00708 2.02291 A12 2.15449 0.00099 0.00022 0.01574 0.01560 2.17009 A13 2.13424 -0.00050 0.00281 -0.00104 0.00176 2.13600 A14 2.10208 0.00103 -0.00525 0.00855 0.00338 2.10546 A15 2.04538 -0.00047 0.00246 -0.00739 -0.00500 2.04038 A16 1.92812 -0.00190 -0.00123 -0.01543 -0.01665 1.91147 A17 1.93102 -0.00060 0.00126 -0.00912 -0.00812 1.92290 A18 1.89134 -0.00035 0.00121 -0.01309 -0.01215 1.87919 D1 0.49013 0.00188 0.00262 0.03791 0.04041 0.53054 D2 2.58455 -0.00018 0.00413 0.00564 0.00990 2.59445 D3 -2.63996 -0.00006 -0.00852 0.01113 0.00227 -2.63769 D4 -0.54554 -0.00212 -0.00701 -0.02114 -0.02824 -0.57379 D5 0.01167 -0.00043 -0.00264 0.00284 0.00027 0.01194 D6 3.09273 0.00059 -0.00220 0.00576 0.00351 3.09624 D7 3.14133 0.00159 0.00896 0.03064 0.03980 -3.10205 D8 -0.06080 0.00261 0.00939 0.03356 0.04305 -0.01775 D9 0.01187 -0.00045 -0.00263 0.00233 -0.00023 0.01163 D10 3.09323 0.00057 -0.00206 0.00462 0.00252 3.09574 D11 3.14158 0.00156 0.00905 0.03000 0.03926 -3.10234 D12 -0.06024 0.00258 0.00963 0.03229 0.04201 -0.01824 D13 0.49000 0.00188 0.00268 0.03749 0.04005 0.53006 D14 2.58442 -0.00019 0.00421 0.00517 0.00950 2.59392 D15 -2.64014 -0.00005 -0.00855 0.01084 0.00195 -2.63819 D16 -0.54573 -0.00212 -0.00702 -0.02148 -0.02860 -0.57433 Item Value Threshold Converged? Maximum Force 0.007747 0.000450 NO RMS Force 0.001832 0.000300 NO Maximum Displacement 0.104573 0.001800 NO RMS Displacement 0.030768 0.001200 NO Predicted change in Energy=-1.274629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522447 0.018769 -0.373979 2 1 0 -2.009432 0.234211 -1.309850 3 6 0 -0.740476 1.162222 0.244853 4 1 0 -1.202557 2.110985 -0.030910 5 1 0 -0.761907 1.087587 1.328944 6 6 0 -1.607175 -1.189093 0.143603 7 1 0 -2.140672 -1.985505 -0.339541 8 1 0 -1.092546 -1.431606 1.055590 9 6 0 1.522250 0.016715 0.374010 10 1 0 2.009140 0.231303 1.310131 11 6 0 1.605182 -1.191260 -0.143625 12 1 0 2.137339 -1.988547 0.339595 13 1 0 1.090175 -1.432866 -1.055637 14 6 0 0.742463 1.161429 -0.245216 15 1 0 1.205643 2.109493 0.031168 16 1 0 0.764798 1.087012 -1.329236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076765 0.000000 3 C 1.517207 2.211008 0.000000 4 H 2.144154 2.410190 1.090740 0.000000 5 H 2.149591 3.041020 1.086869 1.758044 0.000000 6 C 1.316815 2.073675 2.508008 3.329367 2.702367 7 H 2.097737 2.426079 3.494317 4.213851 3.758821 8 H 2.081363 3.034952 2.740291 3.707092 2.555461 9 C 3.135231 3.918605 2.539448 3.460419 2.697413 10 H 3.918355 4.797211 3.092218 3.955577 2.900392 11 C 3.361442 4.056782 3.345430 4.336002 3.600654 12 H 4.234683 4.985683 4.268271 5.300786 4.341318 13 H 3.065566 3.528645 3.431769 4.343451 3.933080 14 C 2.540092 3.092912 1.561818 2.175014 2.178660 15 H 3.460889 3.956226 2.174939 2.409000 2.569001 16 H 2.699101 2.902412 2.179280 2.569952 3.065412 6 7 8 9 10 6 C 0.000000 7 H 1.073461 0.000000 8 H 1.074884 1.830782 0.000000 9 C 3.361602 4.234979 3.065835 0.000000 10 H 4.056606 4.985639 3.528529 1.076770 0.000000 11 C 3.225173 3.834140 2.962029 1.316825 2.073711 12 H 3.833918 4.331584 3.354846 2.097759 2.426130 13 H 2.961976 3.355082 3.036701 2.081314 3.034933 14 C 3.346182 4.269023 3.432664 1.517194 2.211043 15 H 4.336503 5.301345 4.344019 2.144178 2.410177 16 H 3.602244 4.342996 3.934534 2.149492 3.040869 11 12 13 14 15 11 C 0.000000 12 H 1.073480 0.000000 13 H 1.074882 1.830849 0.000000 14 C 2.507937 3.494285 2.740083 0.000000 15 H 3.329438 4.213920 3.707127 1.090757 0.000000 16 H 2.702302 3.758713 2.555487 1.086801 1.757986 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 1.541024 -0.020538 -0.287857 2 1 0 2.079870 -0.235904 -1.194877 3 6 0 0.725949 -1.164211 0.286238 4 1 0 1.203128 -2.112834 0.036981 5 1 0 0.686444 -1.089449 1.369812 6 6 0 1.596118 1.187412 0.233509 7 1 0 2.155616 1.983966 -0.219019 8 1 0 1.031003 1.429836 1.115127 9 6 0 -1.540872 -0.019521 0.287982 10 1 0 -2.079483 -0.234185 1.195314 11 6 0 -1.595042 1.188366 -0.233651 12 1 0 -2.153782 1.985511 0.218821 13 1 0 -1.029723 1.430062 -1.115336 14 6 0 -0.727131 -1.164016 -0.286330 15 1 0 -1.204758 -2.112221 -0.036267 16 1 0 -0.688586 -1.089726 -1.369904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8373132 2.9836663 2.0642206 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.6572067632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.687052005 A.U. after 12 cycles Convg = 0.8711D-08 -V/T = 2.0020 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 -0.001741807 0.002571971 0.000953267 2 1 0.000511340 0.000130674 0.000077123 3 6 -0.002991957 -0.000261253 -0.000886442 4 1 0.001742749 -0.003681970 0.001224148 5 1 0.000946591 0.000293549 -0.002333458 6 6 0.002752382 0.001448658 0.001307888 7 1 -0.000853466 0.000539713 0.000125344 8 1 -0.004076743 -0.000991084 0.000080878 9 6 0.001822517 0.002546441 -0.000987684 10 1 -0.000500459 0.000135449 -0.000087721 11 6 -0.002753364 0.001460632 -0.001277655 12 1 0.000831032 0.000541419 -0.000128881 13 1 0.004099155 -0.001002952 -0.000095248 14 6 0.002984177 -0.000328748 0.000962686 15 1 -0.001755737 -0.003690471 -0.001228112 16 1 -0.001016409 0.000287971 0.002293866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099155 RMS 0.001773346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003824851 RMS 0.001282303 Search for a local minimum. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.48D-03 DEPred=-1.27D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.0182D+00 1.2570D+00 Trust test= 1.16D+00 RLast= 4.19D-01 DXMaxT set to 1.26D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.01202 0.01687 0.02043 0.02092 Eigenvalues --- 0.02241 0.02256 0.02308 0.02341 0.02367 Eigenvalues --- 0.02515 0.03178 0.04674 0.04880 0.08085 Eigenvalues --- 0.08615 0.08810 0.10824 0.13255 0.13272 Eigenvalues --- 0.13977 0.15398 0.15419 0.15997 0.16017 Eigenvalues --- 0.16297 0.17399 0.20107 0.30559 0.30773 Eigenvalues --- 0.30836 0.32767 0.34300 0.36043 0.36480 Eigenvalues --- 0.36488 0.36869 0.36995 0.44024 0.44290 Eigenvalues --- 0.48188 0.525431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60065274D-03 EMin= 1.66616824D-03 Quartic linear search produced a step of 0.39968. Iteration 1 RMS(Cart)= 0.05712694 RMS(Int)= 0.01306678 Iteration 2 RMS(Cart)= 0.01201834 RMS(Int)= 0.00035744 Iteration 3 RMS(Cart)= 0.00008758 RMS(Int)= 0.00035056 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03479 -0.00027 0.00036 -0.00073 -0.00038 2.03441 R2 2.86711 -0.00375 0.00731 -0.01370 -0.00585 2.86125 R3 2.48842 -0.00157 -0.00371 -0.00267 -0.00626 2.48216 R4 6.35221 0.00003 0.04047 0.09811 0.13864 6.49084 R5 5.79308 0.00171 0.06111 0.14099 0.20157 5.99465 R6 4.80008 -0.00062 0.00369 -0.02394 -0.02110 4.77898 R7 2.06120 -0.00382 0.00517 -0.01296 -0.00834 2.05286 R8 2.05388 -0.00170 0.00408 -0.00903 -0.00477 2.04912 R9 4.79886 -0.00052 0.00299 -0.01928 -0.01713 4.78173 R10 2.95141 0.00183 -0.01190 0.00407 -0.00757 2.94384 R11 4.11004 -0.00060 -0.00466 -0.01860 -0.02251 4.08752 R12 4.11824 -0.00097 0.00518 0.00372 0.00868 4.12692 R13 4.11018 -0.00059 -0.00447 -0.01780 -0.02152 4.08866 R14 4.11707 -0.00091 0.00442 0.00732 0.01151 4.12858 R15 2.02855 -0.00041 -0.00166 0.00005 -0.00176 2.02678 R16 2.03124 -0.00140 0.00017 -0.00361 -0.00346 2.02778 R17 6.35251 0.00004 0.04043 0.09808 0.13859 6.49109 R18 6.09469 -0.00040 0.05221 0.15215 0.20443 6.29912 R19 7.24506 0.00059 0.04672 0.23667 0.28360 7.52866 R20 5.59732 0.00089 0.06139 0.15291 0.21459 5.81191 R21 7.24548 0.00056 0.04703 0.23539 0.28263 7.52811 R22 5.79359 0.00171 0.06108 0.14144 0.20200 5.99559 R23 5.59742 0.00092 0.06133 0.15379 0.21541 5.81283 R24 2.03480 -0.00028 0.00036 -0.00074 -0.00038 2.03442 R25 2.48844 -0.00159 -0.00374 -0.00271 -0.00632 2.48211 R26 2.86708 -0.00379 0.00728 -0.01380 -0.00597 2.86111 R27 2.02858 -0.00044 -0.00166 -0.00004 -0.00185 2.02674 R28 2.03123 -0.00140 0.00017 -0.00361 -0.00346 2.02777 R29 2.06123 -0.00382 0.00518 -0.01296 -0.00833 2.05290 R30 2.05376 -0.00161 0.00402 -0.00875 -0.00457 2.04918 A1 2.02285 0.00037 -0.00290 0.00078 -0.00216 2.02068 A2 2.08984 0.00100 -0.00354 0.00177 -0.00182 2.08802 A3 2.17019 -0.00137 0.00635 -0.00203 0.00412 2.17431 A4 1.91144 -0.00043 -0.00670 0.00138 -0.00482 1.90662 A5 1.92295 0.00049 -0.00321 0.00728 0.00386 1.92681 A6 1.87922 -0.00018 -0.00484 0.00234 -0.00258 1.87664 A7 2.13601 -0.00099 0.00070 -0.00997 -0.00969 2.12632 A8 2.10556 0.00131 0.00140 0.01116 0.01263 2.11819 A9 2.04028 -0.00026 -0.00203 0.00085 -0.00167 2.03861 A10 2.08988 0.00099 -0.00350 0.00170 -0.00186 2.08802 A11 2.02291 0.00036 -0.00283 0.00070 -0.00218 2.02073 A12 2.17009 -0.00135 0.00623 -0.00189 0.00417 2.17426 A13 2.13600 -0.00099 0.00070 -0.00997 -0.00969 2.12631 A14 2.10546 0.00134 0.00135 0.01133 0.01276 2.11821 A15 2.04038 -0.00028 -0.00200 0.00071 -0.00178 2.03860 A16 1.91147 -0.00043 -0.00665 0.00138 -0.00478 1.90669 A17 1.92290 0.00052 -0.00325 0.00750 0.00406 1.92695 A18 1.87919 -0.00018 -0.00485 0.00243 -0.00250 1.87669 D1 0.53054 0.00053 0.01615 0.00546 0.02135 0.55189 D2 2.59445 0.00035 0.00396 0.01353 0.01758 2.61203 D3 -2.63769 0.00028 0.00091 0.02804 0.02831 -2.60938 D4 -0.57379 0.00010 -0.01129 0.03611 0.02454 -0.54925 D5 0.01194 -0.00057 0.00011 -0.02149 -0.02144 -0.00950 D6 3.09624 0.00079 0.00140 0.02214 0.02343 3.11967 D7 -3.10205 -0.00030 0.01591 -0.04487 -0.02865 -3.13070 D8 -0.01775 0.00106 0.01721 -0.00124 0.01622 -0.00153 D9 0.01163 -0.00054 -0.00009 -0.02034 -0.02049 -0.00886 D10 3.09574 0.00082 0.00101 0.02371 0.02461 3.12035 D11 -3.10234 -0.00027 0.01569 -0.04341 -0.02742 -3.12976 D12 -0.01824 0.00110 0.01679 0.00064 0.01768 -0.00055 D13 0.53006 0.00054 0.01601 0.00604 0.02178 0.55184 D14 2.59392 0.00037 0.00380 0.01435 0.01825 2.61217 D15 -2.63819 0.00028 0.00078 0.02833 0.02847 -2.60972 D16 -0.57433 0.00012 -0.01143 0.03664 0.02494 -0.54939 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.193007 0.001800 NO RMS Displacement 0.067267 0.001200 NO Predicted change in Energy=-1.053819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540918 0.033020 -0.370407 2 1 0 -2.024367 0.283722 -1.299072 3 6 0 -0.730229 1.140069 0.269716 4 1 0 -1.183694 2.098487 0.033272 5 1 0 -0.732985 1.034946 1.348950 6 6 0 -1.663187 -1.179858 0.118744 7 1 0 -2.241935 -1.934230 -0.377532 8 1 0 -1.176991 -1.465498 1.031690 9 6 0 1.541634 0.030393 0.370177 10 1 0 2.026487 0.280585 1.298249 11 6 0 1.661681 -1.182708 -0.118905 12 1 0 2.239474 -1.937935 0.377131 13 1 0 1.174565 -1.467678 -1.031566 14 6 0 0.731457 1.138237 -0.269038 15 1 0 1.186191 2.096231 -0.033206 16 1 0 0.732597 1.033069 -1.348306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076565 0.000000 3 C 1.514111 2.206630 0.000000 4 H 2.134648 2.403174 1.086325 0.000000 5 H 2.147743 3.040399 1.084345 1.750790 0.000000 6 C 1.313503 2.069472 2.505047 3.314327 2.698896 7 H 2.088432 2.411614 3.486473 4.189444 3.751490 8 H 2.084196 3.034842 2.751214 3.701199 2.559301 9 C 3.170268 3.945495 2.530383 3.437722 2.672268 10 H 3.946147 4.812016 3.065302 3.900025 2.861174 11 C 3.434805 4.138859 3.356717 4.345752 3.578688 12 H 4.328376 5.091734 4.278409 5.303681 4.314855 13 H 3.172235 3.656792 3.481655 4.405996 3.945723 14 C 2.528926 3.063614 1.557814 2.163626 2.184752 15 H 3.436229 3.898114 2.163025 2.370819 2.592280 16 H 2.669317 2.857410 2.183874 2.591534 3.069711 6 7 8 9 10 6 C 0.000000 7 H 1.072528 0.000000 8 H 1.073055 1.827490 0.000000 9 C 3.434939 4.328303 3.172729 0.000000 10 H 4.139785 5.092453 3.658159 1.076567 0.000000 11 C 3.333351 3.983703 3.076019 1.313478 2.069453 12 H 3.983994 4.544509 3.510538 2.088383 2.411567 13 H 3.075531 3.509687 3.128393 2.084188 3.034836 14 C 3.355332 4.277018 3.480445 1.514035 2.206594 15 H 4.344514 5.302379 4.405059 2.134653 2.403214 16 H 3.576180 4.312204 3.943824 2.147810 3.040500 11 12 13 14 15 11 C 0.000000 12 H 1.072504 0.000000 13 H 1.073052 1.827457 0.000000 14 C 2.504923 3.486328 2.751106 0.000000 15 H 3.314344 4.189544 3.701122 1.086349 0.000000 16 H 2.698943 3.751623 2.559179 1.084381 1.750872 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 -1.559457 -0.033217 0.282872 2 1 0 -2.094874 -0.283063 1.182816 3 6 0 -0.715348 -1.141460 -0.310261 4 1 0 -1.182663 -2.099241 -0.099609 5 1 0 -0.657047 -1.036616 -1.387950 6 6 0 -1.652368 1.179687 -0.212629 7 1 0 -2.257239 1.934922 0.250045 8 1 0 -1.115051 1.464472 -1.096730 9 6 0 1.559983 -0.034691 -0.282537 10 1 0 2.096127 -0.285741 -1.181714 11 6 0 1.653786 1.178384 0.212312 12 1 0 2.259624 1.932748 -0.250462 13 1 0 1.116297 1.464210 1.095969 14 6 0 0.713600 -1.141340 0.310138 15 1 0 1.179694 -2.099972 0.100531 16 1 0 0.653953 -1.035892 1.387731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9404524 2.8695205 2.0272931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.1866820395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.688166272 A.U. after 12 cycles Convg = 0.9203D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001206915 0.004856882 0.000627988 2 1 0.000714076 0.000130101 -0.000254753 3 6 -0.003876637 -0.000447682 -0.004566670 4 1 -0.000243370 -0.000902700 0.000599016 5 1 0.002231686 -0.000251919 -0.000887304 6 6 -0.001019116 -0.001902409 0.002352765 7 1 0.000115091 -0.001028520 -0.000530926 8 1 -0.001803230 -0.000639687 0.000643274 9 6 0.001014923 0.004863555 -0.000514649 10 1 -0.000733104 0.000125575 0.000259951 11 6 0.001021034 -0.001928801 -0.002383450 12 1 -0.000066403 -0.001026500 0.000514876 13 1 0.001768033 -0.000652553 -0.000621641 14 6 0.003877156 -0.000025714 0.004498924 15 1 0.000342748 -0.000927998 -0.000645208 16 1 -0.002135972 -0.000241632 0.000907807 ------------------------------------------------------------------- Cartesian Forces: Max 0.004863555 RMS 0.001871877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003405320 RMS 0.001108918 Search for a local minimum. Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.11D-03 DEPred=-1.05D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 6.53D-01 DXNew= 2.1140D+00 1.9581D+00 Trust test= 1.06D+00 RLast= 6.53D-01 DXMaxT set to 1.96D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.01013 0.01689 0.02050 0.02092 Eigenvalues --- 0.02257 0.02273 0.02308 0.02368 0.02373 Eigenvalues --- 0.02676 0.03196 0.04697 0.05464 0.08107 Eigenvalues --- 0.08718 0.09728 0.11679 0.13229 0.13295 Eigenvalues --- 0.13971 0.15363 0.15457 0.15998 0.16004 Eigenvalues --- 0.16360 0.17352 0.20449 0.30110 0.30456 Eigenvalues --- 0.30706 0.32521 0.34310 0.34990 0.36480 Eigenvalues --- 0.36490 0.36884 0.37222 0.42577 0.44182 Eigenvalues --- 0.48248 0.559811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20945821D-03 EMin= 1.52403183D-03 Quartic linear search produced a step of 0.45537. Iteration 1 RMS(Cart)= 0.04623847 RMS(Int)= 0.01063754 Iteration 2 RMS(Cart)= 0.01501560 RMS(Int)= 0.00023960 Iteration 3 RMS(Cart)= 0.00009279 RMS(Int)= 0.00022045 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03441 -0.00007 -0.00017 0.00056 0.00039 2.03480 R2 2.86125 -0.00300 -0.00266 -0.00800 -0.01035 2.85090 R3 2.48216 0.00336 -0.00285 0.01357 0.01078 2.49294 R4 6.49084 0.00043 0.06313 0.05887 0.12194 6.61278 R5 5.99465 0.00072 0.09179 0.13152 0.22309 6.21775 R6 4.77898 0.00151 -0.00961 0.03679 0.02675 4.80573 R7 2.05286 -0.00151 -0.00380 0.00330 -0.00076 2.05210 R8 2.04912 0.00109 -0.00217 0.00359 0.00153 2.05064 R9 4.78173 0.00125 -0.00780 0.02430 0.01610 4.79783 R10 2.94384 0.00099 -0.00345 0.01824 0.01498 2.95882 R11 4.08752 0.00110 -0.01025 0.02542 0.01557 4.10309 R12 4.12692 -0.00253 0.00395 -0.00779 -0.00396 4.12296 R13 4.08866 0.00093 -0.00980 0.01757 0.00813 4.09679 R14 4.12858 -0.00263 0.00524 -0.01221 -0.00712 4.12147 R15 2.02678 0.00126 -0.00080 0.00438 0.00350 2.03028 R16 2.02778 0.00006 -0.00157 0.00240 0.00082 2.02860 R17 6.49109 0.00044 0.06311 0.06079 0.12386 6.61496 R18 6.29912 -0.00013 0.09309 0.07387 0.16705 6.46617 R19 7.52866 -0.00054 0.12914 0.03805 0.16731 7.69596 R20 5.81191 0.00135 0.09772 0.16045 0.25830 6.07021 R21 7.52811 -0.00051 0.12870 0.04017 0.16900 7.69711 R22 5.99559 0.00072 0.09199 0.13248 0.22422 6.21981 R23 5.81283 0.00131 0.09809 0.15860 0.25683 6.06966 R24 2.03442 -0.00008 -0.00017 0.00054 0.00036 2.03478 R25 2.48211 0.00341 -0.00288 0.01378 0.01096 2.49308 R26 2.86111 -0.00282 -0.00272 -0.00755 -0.01000 2.85111 R27 2.02674 0.00130 -0.00084 0.00451 0.00359 2.03033 R28 2.02777 0.00006 -0.00158 0.00241 0.00083 2.02860 R29 2.05290 -0.00162 -0.00379 0.00304 -0.00105 2.05185 R30 2.04918 0.00100 -0.00208 0.00331 0.00132 2.05050 A1 2.02068 -0.00046 -0.00098 -0.00659 -0.00784 2.01285 A2 2.08802 0.00030 -0.00083 -0.00283 -0.00393 2.08409 A3 2.17431 0.00015 0.00188 0.00860 0.01008 2.18439 A4 1.90662 0.00015 -0.00219 -0.00172 -0.00364 1.90298 A5 1.92681 0.00015 0.00176 0.00607 0.00772 1.93453 A6 1.87664 0.00010 -0.00117 0.00135 0.00019 1.87683 A7 2.12632 0.00021 -0.00441 0.00043 -0.00438 2.12194 A8 2.11819 0.00005 0.00575 0.00233 0.00790 2.12609 A9 2.03861 -0.00026 -0.00076 -0.00256 -0.00375 2.03486 A10 2.08802 0.00030 -0.00085 -0.00295 -0.00404 2.08399 A11 2.02073 -0.00046 -0.00099 -0.00672 -0.00795 2.01279 A12 2.17426 0.00015 0.00190 0.00886 0.01039 2.18465 A13 2.12631 0.00022 -0.00441 0.00044 -0.00437 2.12194 A14 2.11821 0.00003 0.00581 0.00224 0.00784 2.12606 A15 2.03860 -0.00025 -0.00081 -0.00248 -0.00372 2.03488 A16 1.90669 0.00014 -0.00217 -0.00209 -0.00396 1.90274 A17 1.92695 0.00011 0.00185 0.00569 0.00746 1.93441 A18 1.87669 0.00010 -0.00114 0.00106 -0.00006 1.87664 D1 0.55189 0.00036 0.00972 0.04642 0.05601 0.60791 D2 2.61203 0.00066 0.00800 0.05061 0.05861 2.67063 D3 -2.60938 0.00000 0.01289 -0.00301 0.00961 -2.59977 D4 -0.54925 0.00030 0.01117 0.00119 0.01220 -0.53705 D5 -0.00950 0.00006 -0.00976 -0.01109 -0.02089 -0.03039 D6 3.11967 -0.00025 0.01067 0.00777 0.01836 3.13803 D7 -3.13070 0.00045 -0.01305 0.04015 0.02730 -3.10340 D8 -0.00153 0.00014 0.00739 0.05901 0.06654 0.06502 D9 -0.00886 0.00002 -0.00933 -0.01287 -0.02224 -0.03110 D10 3.12035 -0.00030 0.01121 0.00653 0.01764 3.13799 D11 -3.12976 0.00037 -0.01249 0.03621 0.02392 -3.10585 D12 -0.00055 0.00005 0.00805 0.05561 0.06380 0.06324 D13 0.55184 0.00035 0.00992 0.04589 0.05566 0.60750 D14 2.61217 0.00062 0.00831 0.04929 0.05760 2.66977 D15 -2.60972 0.00001 0.01296 -0.00146 0.01121 -2.59851 D16 -0.54939 0.00029 0.01136 0.00194 0.01315 -0.53624 Item Value Threshold Converged? Maximum Force 0.003405 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.177266 0.001800 NO RMS Displacement 0.044405 0.001200 NO Predicted change in Energy=-7.903379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564746 0.043010 -0.355342 2 1 0 -2.017754 0.301174 -1.297450 3 6 0 -0.730030 1.128234 0.278304 4 1 0 -1.179229 2.092772 0.061242 5 1 0 -0.704126 1.015022 1.357226 6 6 0 -1.708403 -1.179510 0.119124 7 1 0 -2.290794 -1.919127 -0.398636 8 1 0 -1.270796 -1.479435 1.052358 9 6 0 1.563481 0.042030 0.355788 10 1 0 2.016368 0.299079 1.298247 11 6 0 1.705070 -1.180780 -0.118750 12 1 0 2.286180 -1.921439 0.399017 13 1 0 1.267490 -1.479709 -1.052316 14 6 0 0.733090 1.129938 -0.279206 15 1 0 1.185285 2.092807 -0.061614 16 1 0 0.708694 1.016786 -1.358094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076769 0.000000 3 C 1.508631 2.196648 0.000000 4 H 2.126897 2.399790 1.085924 0.000000 5 H 2.149037 3.046719 1.085154 1.751240 0.000000 6 C 1.319208 2.072391 2.511619 3.315299 2.712460 7 H 2.092607 2.410841 3.490077 4.188365 3.769588 8 H 2.094246 3.041400 2.773360 3.708283 2.576116 9 C 3.208038 3.952922 2.538904 3.437260 2.663012 10 H 3.952759 4.797060 3.044746 3.867732 2.813741 11 C 3.499333 4.176714 3.379188 4.366661 3.578307 12 H 4.388364 5.132431 4.290990 5.313854 4.299174 13 H 3.290289 3.744925 3.544291 4.470913 3.989592 14 C 2.543080 3.048083 1.565739 2.167929 2.180987 15 H 3.442472 3.872557 2.171262 2.367703 2.597037 16 H 2.668760 2.819450 2.181776 2.595480 3.060886 6 7 8 9 10 6 C 0.000000 7 H 1.074378 0.000000 8 H 1.073490 1.827323 0.000000 9 C 3.500484 4.389843 3.291382 0.000000 10 H 4.177376 5.133370 3.745534 1.076759 0.000000 11 C 3.421752 4.073134 3.211926 1.319280 2.072383 12 H 4.072528 4.645960 3.643391 2.092695 2.410832 13 H 3.212215 3.644416 3.297355 2.094292 3.041389 14 C 3.384243 4.295920 3.549289 1.508744 2.196699 15 H 4.371974 5.319053 4.475957 2.126722 2.399455 16 H 3.584445 4.305470 3.994970 2.149000 3.046516 11 12 13 14 15 11 C 0.000000 12 H 1.074405 0.000000 13 H 1.073490 1.827354 0.000000 14 C 2.511954 3.490412 2.773723 0.000000 15 H 3.315090 4.187878 3.708251 1.085792 0.000000 16 H 2.712570 3.769491 2.576478 1.085080 1.750949 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 1.579982 -0.046900 -0.278603 2 1 0 2.078073 -0.306160 -1.197364 3 6 0 0.714060 -1.130762 0.314180 4 1 0 1.172147 -2.095958 0.119798 5 1 0 0.635721 -1.016874 1.390494 6 6 0 1.701807 1.175734 0.201642 7 1 0 2.309638 1.914356 -0.287507 8 1 0 1.219583 1.476732 1.112269 9 6 0 -1.579192 -0.041817 0.279163 10 1 0 -2.077799 -0.297769 1.198559 11 6 0 -1.696005 1.180875 -0.202375 12 1 0 -2.300775 1.922526 0.286044 13 1 0 -1.213070 1.478730 -1.113657 14 6 0 -0.720139 -1.131080 -0.314001 15 1 0 -1.183564 -2.093287 -0.118195 16 1 0 -0.643036 -1.018602 -1.390478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9703216 2.7736598 1.9855609 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 222.1130415899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.688814496 A.U. after 12 cycles Convg = 0.9371D-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 0.003028683 -0.005111618 -0.001023942 2 1 -0.000026464 -0.000167764 0.000049397 3 6 -0.000354664 0.002139930 0.000589637 4 1 0.000215104 -0.000301456 0.000700528 5 1 0.000693090 -0.000438735 -0.001158903 6 6 -0.003778830 0.004795233 0.001134454 7 1 0.000771813 0.000045692 0.000119887 8 1 0.000327384 -0.000249593 -0.000564063 9 6 -0.002366049 -0.005156856 0.000650660 10 1 0.000013247 -0.000166419 -0.000021355 11 6 0.003799843 0.004884648 -0.001082685 12 1 -0.000884888 0.000021840 -0.000066960 13 1 -0.000283170 -0.000236550 0.000535140 14 6 0.000300330 0.000565896 -0.000493574 15 1 -0.000677811 -0.000163314 -0.000466662 16 1 -0.000777616 -0.000460933 0.001098441 ------------------------------------------------------------------- Cartesian Forces: Max 0.005156856 RMS 0.001828276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003624760 RMS 0.000857451 Search for a local minimum. Step number 14 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -6.48D-04 DEPred=-7.90D-04 R= 8.20D-01 SS= 1.41D+00 RLast= 6.12D-01 DXNew= 3.2930D+00 1.8373D+00 Trust test= 8.20D-01 RLast= 6.12D-01 DXMaxT set to 1.96D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.01043 0.01690 0.02052 0.02094 Eigenvalues --- 0.02254 0.02288 0.02316 0.02370 0.02442 Eigenvalues --- 0.03068 0.03399 0.04676 0.06374 0.08118 Eigenvalues --- 0.08688 0.10051 0.11297 0.13321 0.13634 Eigenvalues --- 0.13930 0.15385 0.15543 0.15983 0.16075 Eigenvalues --- 0.16356 0.17341 0.20493 0.30196 0.30520 Eigenvalues --- 0.30810 0.32521 0.34399 0.34819 0.36480 Eigenvalues --- 0.36489 0.36908 0.37837 0.43133 0.44132 Eigenvalues --- 0.48216 0.611001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.73110240D-04 EMin= 1.18471099D-03 Quartic linear search produced a step of -0.02324. Iteration 1 RMS(Cart)= 0.02972449 RMS(Int)= 0.00029977 Iteration 2 RMS(Cart)= 0.00032829 RMS(Int)= 0.00004466 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03480 -0.00007 -0.00001 -0.00023 -0.00024 2.03456 R2 2.85090 0.00074 0.00024 0.00186 0.00214 2.85304 R3 2.49294 -0.00345 -0.00025 -0.00570 -0.00596 2.48698 R4 6.61278 -0.00054 -0.00283 0.05977 0.05691 6.66969 R5 6.21775 -0.00098 -0.00518 0.08826 0.08301 6.30075 R6 4.80573 -0.00036 -0.00062 -0.03053 -0.03124 4.77449 R7 2.05210 -0.00034 0.00002 -0.00427 -0.00432 2.04778 R8 2.05064 -0.00093 -0.00004 -0.00325 -0.00323 2.04742 R9 4.79783 0.00044 -0.00037 -0.00672 -0.00716 4.79067 R10 2.95882 0.00005 -0.00035 -0.01342 -0.01373 2.94509 R11 4.10309 -0.00093 -0.00036 -0.02376 -0.02407 4.07902 R12 4.12296 -0.00028 0.00009 -0.01991 -0.01978 4.10318 R13 4.09679 -0.00021 -0.00019 -0.00132 -0.00142 4.09537 R14 4.12147 -0.00021 0.00017 -0.01828 -0.01819 4.10327 R15 2.03028 -0.00060 -0.00008 0.00053 0.00043 2.03071 R16 2.02860 -0.00029 -0.00002 -0.00181 -0.00183 2.02678 R17 6.61496 -0.00064 -0.00288 0.05341 0.05057 6.66553 R18 6.46617 0.00114 -0.00388 0.12315 0.11921 6.58538 R19 7.69596 0.00019 -0.00389 0.12575 0.12191 7.81788 R20 6.07021 0.00086 -0.00600 0.14125 0.13529 6.20550 R21 7.69711 0.00014 -0.00393 0.12269 0.11879 7.81590 R22 6.21981 -0.00102 -0.00521 0.08361 0.07836 6.29817 R23 6.06966 0.00097 -0.00597 0.14440 0.13847 6.20813 R24 2.03478 -0.00005 -0.00001 -0.00020 -0.00020 2.03457 R25 2.49308 -0.00362 -0.00025 -0.00608 -0.00631 2.48677 R26 2.85111 0.00021 0.00023 0.00094 0.00124 2.85235 R27 2.03033 -0.00066 -0.00008 0.00041 0.00029 2.03062 R28 2.02860 -0.00029 -0.00002 -0.00180 -0.00182 2.02678 R29 2.05185 0.00016 0.00002 -0.00349 -0.00350 2.04835 R30 2.05050 -0.00082 -0.00003 -0.00306 -0.00311 2.04739 A1 2.01285 0.00037 0.00018 -0.00186 -0.00165 2.01119 A2 2.08409 0.00009 0.00009 -0.00052 -0.00042 2.08368 A3 2.18439 -0.00042 -0.00023 0.00306 0.00273 2.18712 A4 1.90298 0.00061 0.00008 0.00379 0.00393 1.90691 A5 1.93453 -0.00025 -0.00018 0.00130 0.00105 1.93558 A6 1.87683 -0.00003 0.00000 0.00173 0.00172 1.87855 A7 2.12194 -0.00003 0.00010 -0.00048 -0.00041 2.12153 A8 2.12609 0.00056 -0.00018 0.00468 0.00448 2.13057 A9 2.03486 -0.00050 0.00009 -0.00388 -0.00383 2.03103 A10 2.08399 0.00015 0.00009 -0.00002 0.00004 2.08403 A11 2.01279 0.00042 0.00018 -0.00144 -0.00128 2.01150 A12 2.18465 -0.00054 -0.00024 0.00178 0.00159 2.18624 A13 2.12194 -0.00003 0.00010 -0.00030 -0.00026 2.12168 A14 2.12606 0.00058 -0.00018 0.00452 0.00434 2.13040 A15 2.03488 -0.00052 0.00009 -0.00382 -0.00380 2.03107 A16 1.90274 0.00066 0.00009 0.00490 0.00502 1.90776 A17 1.93441 -0.00022 -0.00017 0.00133 0.00118 1.93559 A18 1.87664 -0.00002 0.00000 0.00228 0.00227 1.87891 D1 0.60791 0.00023 -0.00130 0.02993 0.02861 0.63651 D2 2.67063 0.00042 -0.00136 0.03516 0.03379 2.70442 D3 -2.59977 0.00093 -0.00022 0.04193 0.04162 -2.55815 D4 -0.53705 0.00112 -0.00028 0.04716 0.04680 -0.49025 D5 -0.03039 0.00094 0.00049 0.01248 0.01295 -0.01744 D6 3.13803 -0.00033 -0.00043 -0.00210 -0.00255 3.13548 D7 -3.10340 0.00021 -0.00063 0.00007 -0.00052 -3.10393 D8 0.06502 -0.00106 -0.00155 -0.01450 -0.01603 0.04899 D9 -0.03110 0.00100 0.00052 0.01345 0.01399 -0.01711 D10 3.13799 -0.00030 -0.00041 -0.00414 -0.00455 3.13345 D11 -3.10585 0.00043 -0.00056 0.00749 0.00698 -3.09887 D12 0.06324 -0.00088 -0.00148 -0.01009 -0.01156 0.05169 D13 0.60750 0.00027 -0.00129 0.03007 0.02875 0.63626 D14 2.66977 0.00053 -0.00134 0.03667 0.03536 2.70514 D15 -2.59851 0.00082 -0.00026 0.03585 0.03555 -2.56296 D16 -0.53624 0.00107 -0.00031 0.04245 0.04215 -0.49409 Item Value Threshold Converged? Maximum Force 0.003625 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.087763 0.001800 NO RMS Displacement 0.029830 0.001200 NO Predicted change in Energy=-3.249494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564098 0.047885 -0.356398 2 1 0 -2.003870 0.313476 -1.302558 3 6 0 -0.724755 1.124687 0.288108 4 1 0 -1.174121 2.091665 0.094978 5 1 0 -0.682872 0.990931 1.362450 6 6 0 -1.737635 -1.167378 0.117962 7 1 0 -2.322223 -1.898754 -0.409415 8 1 0 -1.314599 -1.479640 1.052756 9 6 0 1.566965 0.042879 0.355343 10 1 0 2.007119 0.308429 1.301347 11 6 0 1.739134 -1.172482 -0.118957 12 1 0 2.322826 -1.904582 0.408309 13 1 0 1.313932 -1.484761 -1.052765 14 6 0 0.723781 1.117569 -0.286819 15 1 0 1.169680 2.086401 -0.093264 16 1 0 0.680515 0.984524 -1.361181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076641 0.000000 3 C 1.509764 2.196456 0.000000 4 H 2.129051 2.409055 1.083639 0.000000 5 H 2.149496 3.050615 1.083447 1.749121 0.000000 6 C 1.316054 2.069223 2.511660 3.307481 2.705471 7 H 2.089730 2.406868 3.489934 4.182821 3.765270 8 H 2.093155 3.039385 2.777611 3.700174 2.568795 9 C 3.210943 3.946229 2.535115 3.432035 2.640991 10 H 3.945832 4.782089 3.025899 3.841294 2.775895 11 C 3.529449 4.197507 3.393145 4.380351 3.569459 12 H 4.416456 5.154333 4.298682 5.319474 4.281192 13 H 3.334214 3.782045 3.572590 4.505390 3.993687 14 C 2.526550 3.019665 1.558476 2.167179 2.171359 15 H 3.420282 3.831067 2.158523 2.351354 2.598290 16 H 2.631571 2.767610 2.171308 2.604963 3.045822 6 7 8 9 10 6 C 0.000000 7 H 1.074608 0.000000 8 H 1.072523 1.824529 0.000000 9 C 3.527245 4.413681 3.332846 0.000000 10 H 4.195425 5.151851 3.780582 1.076650 0.000000 11 C 3.484835 4.135995 3.285200 1.315943 2.069342 12 H 4.137042 4.716481 3.718434 2.089674 2.407199 13 H 3.283808 3.715765 3.367851 2.092959 3.039388 14 C 3.382810 4.288517 3.562997 1.509401 2.196346 15 H 4.368544 5.307994 4.494625 2.129570 2.409861 16 H 3.558932 4.270315 3.984931 2.149173 3.050579 11 12 13 14 15 11 C 0.000000 12 H 1.074559 0.000000 13 H 1.072526 1.824515 0.000000 14 C 2.510668 3.489061 2.776162 0.000000 15 H 3.308362 4.184408 3.700628 1.083939 0.000000 16 H 2.704898 3.764999 2.567821 1.083432 1.749579 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 1.579539 -0.041254 -0.283223 2 1 0 2.064016 -0.303749 -1.208174 3 6 0 0.715966 -1.122540 0.320472 4 1 0 1.178151 -2.087284 0.147478 5 1 0 0.623574 -0.990271 1.391838 6 6 0 1.725389 1.174190 0.199914 7 1 0 2.330586 1.908785 -0.298973 8 1 0 1.257950 1.483445 1.114336 9 6 0 -1.581223 -0.050968 0.282147 10 1 0 -2.063695 -0.319609 1.206391 11 6 0 -1.736591 1.164193 -0.198426 12 1 0 -2.347441 1.893063 0.301861 13 1 0 -1.269830 1.479481 -1.111136 14 6 0 -0.704287 -1.121137 -0.321188 15 1 0 -1.154361 -2.092167 -0.149551 16 1 0 -0.611708 -0.986601 -1.392241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0220668 2.7286959 1.9736956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 222.0791110099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.689194381 A.U. after 10 cycles Convg = 0.9929D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001169212 -0.000580946 -0.000387086 2 1 0.000200014 -0.000062845 -0.000261277 3 6 -0.001668509 -0.002109221 0.000524866 4 1 -0.000244254 0.000895194 -0.000099998 5 1 -0.000182194 -0.000466330 0.000165759 6 6 -0.003216859 0.000399604 0.000805686 7 1 0.000613350 0.000202087 0.000215166 8 1 0.000483607 0.000060848 0.000496690 9 6 -0.002659424 -0.000584874 0.001235981 10 1 -0.000095476 -0.000045143 0.000170838 11 6 0.003143453 0.000230824 -0.000873817 12 1 -0.000387915 0.000269493 -0.000318112 13 1 -0.000508227 0.000038603 -0.000471157 14 6 0.001770730 0.001629245 -0.000596689 15 1 0.001419897 0.000552601 -0.000483077 16 1 0.000162597 -0.000429138 -0.000123773 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216859 RMS 0.001042255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001497005 RMS 0.000556205 Search for a local minimum. Step number 15 out of a maximum of 74 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 14 15 DE= -3.80D-04 DEPred=-3.25D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 3.38D-01 DXNew= 3.2930D+00 1.0134D+00 Trust test= 1.17D+00 RLast= 3.38D-01 DXMaxT set to 1.96D+00 Eigenvalues --- 0.00088 0.00985 0.01676 0.01740 0.02069 Eigenvalues --- 0.02158 0.02290 0.02359 0.02374 0.02602 Eigenvalues --- 0.02875 0.04596 0.04704 0.05930 0.08026 Eigenvalues --- 0.08821 0.09934 0.11402 0.13305 0.13620 Eigenvalues --- 0.13984 0.15423 0.15683 0.15988 0.16092 Eigenvalues --- 0.16406 0.17577 0.20482 0.30174 0.30620 Eigenvalues --- 0.30862 0.32815 0.34482 0.34916 0.36480 Eigenvalues --- 0.36492 0.36909 0.38229 0.43226 0.44778 Eigenvalues --- 0.48118 0.645211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-9.20246907D-05. DIIS coeffs: 1.46694 -0.46694 Iteration 1 RMS(Cart)= 0.06425803 RMS(Int)= 0.02370512 Iteration 2 RMS(Cart)= 0.04220229 RMS(Int)= 0.00082964 Iteration 3 RMS(Cart)= 0.00091928 RMS(Int)= 0.00024358 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00024358 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03456 0.00013 -0.00011 0.00023 0.00012 2.03468 R2 2.85304 -0.00104 0.00100 -0.00327 -0.00203 2.85101 R3 2.48698 0.00015 -0.00278 -0.00593 -0.00834 2.47864 R4 6.66969 -0.00036 0.02657 0.05464 0.08089 6.75059 R5 6.30075 -0.00111 0.03876 0.11454 0.15321 6.45397 R6 4.77449 0.00130 -0.01459 0.02682 0.01236 4.78685 R7 2.04778 0.00118 -0.00202 -0.00198 -0.00395 2.04383 R8 2.04742 -0.00005 -0.00151 -0.00363 -0.00537 2.04205 R9 4.79067 -0.00042 -0.00334 -0.06490 -0.06832 4.72235 R10 2.94509 0.00030 -0.00641 -0.00573 -0.01167 2.93342 R11 4.07902 0.00145 -0.01124 0.04763 0.03648 4.11550 R12 4.10318 0.00031 -0.00924 -0.00066 -0.01032 4.09286 R13 4.09537 -0.00035 -0.00066 -0.04244 -0.04316 4.05221 R14 4.10327 0.00036 -0.00850 -0.00323 -0.01140 4.09187 R15 2.03071 -0.00038 0.00020 -0.00151 -0.00162 2.02909 R16 2.02678 0.00062 -0.00085 -0.00133 -0.00218 2.02459 R17 6.66553 -0.00011 0.02361 0.07945 0.10240 6.76793 R18 6.58538 0.00071 0.05566 0.18782 0.24358 6.82896 R19 7.81788 -0.00037 0.05693 0.17590 0.23322 8.05110 R20 6.20550 0.00150 0.06317 0.27034 0.33344 6.53894 R21 7.81590 -0.00029 0.05547 0.18711 0.24303 8.05893 R22 6.29817 -0.00100 0.03659 0.13271 0.16896 6.46712 R23 6.20813 0.00127 0.06466 0.25826 0.32291 6.53104 R24 2.03457 0.00010 -0.00010 0.00013 0.00004 2.03461 R25 2.48677 0.00048 -0.00294 -0.00470 -0.00756 2.47921 R26 2.85235 0.00018 0.00058 0.00053 0.00121 2.85357 R27 2.03062 -0.00030 0.00014 -0.00107 -0.00121 2.02941 R28 2.02678 0.00062 -0.00085 -0.00133 -0.00218 2.02460 R29 2.04835 -0.00006 -0.00163 -0.00494 -0.00664 2.04171 R30 2.04739 -0.00006 -0.00145 -0.00390 -0.00504 2.04235 A1 2.01119 0.00036 -0.00077 0.00012 -0.00086 2.01033 A2 2.08368 0.00037 -0.00019 0.00167 0.00128 2.08496 A3 2.18712 -0.00072 0.00128 -0.00176 -0.00014 2.18698 A4 1.90691 0.00018 0.00184 0.00294 0.00474 1.91165 A5 1.93558 -0.00061 0.00049 -0.00356 -0.00282 1.93276 A6 1.87855 0.00018 0.00080 0.00126 0.00206 1.88061 A7 2.12153 0.00020 -0.00019 0.00288 0.00246 2.12400 A8 2.13057 -0.00020 0.00209 0.00084 0.00319 2.13376 A9 2.03103 0.00000 -0.00179 -0.00358 -0.00565 2.02538 A10 2.08403 0.00017 0.00002 -0.00038 -0.00029 2.08374 A11 2.01150 0.00021 -0.00060 -0.00161 -0.00214 2.00936 A12 2.18624 -0.00036 0.00074 0.00324 0.00348 2.18972 A13 2.12168 0.00018 -0.00012 0.00215 0.00195 2.12364 A14 2.13040 -0.00019 0.00203 0.00177 0.00387 2.13427 A15 2.03107 0.00002 -0.00178 -0.00390 -0.00580 2.02528 A16 1.90776 0.00002 0.00234 -0.00160 0.00079 1.90855 A17 1.93559 -0.00057 0.00055 -0.00350 -0.00326 1.93233 A18 1.87891 0.00016 0.00106 -0.00072 0.00032 1.87922 D1 0.63651 0.00017 0.01336 0.05649 0.06995 0.70647 D2 2.70442 0.00014 0.01578 0.05772 0.07374 2.77816 D3 -2.55815 0.00033 0.01943 0.05723 0.07663 -2.48152 D4 -0.49025 0.00030 0.02185 0.05846 0.08041 -0.40983 D5 -0.01744 0.00019 0.00605 0.00559 0.01186 -0.00558 D6 3.13548 -0.00046 -0.00119 -0.00938 -0.01044 3.12503 D7 -3.10393 0.00003 -0.00024 0.00487 0.00498 -3.09895 D8 0.04899 -0.00062 -0.00749 -0.01011 -0.01732 0.03166 D9 -0.01711 0.00011 0.00653 0.00275 0.00937 -0.00774 D10 3.13345 -0.00041 -0.00212 0.00009 -0.00208 3.13136 D11 -3.09887 -0.00043 0.00326 -0.02370 -0.02003 -3.11890 D12 0.05169 -0.00095 -0.00540 -0.02635 -0.03149 0.02020 D13 0.63626 0.00007 0.01343 0.05603 0.06956 0.70582 D14 2.70514 -0.00006 0.01651 0.05202 0.06847 2.77361 D15 -2.56296 0.00059 0.01660 0.08153 0.09790 -2.46506 D16 -0.49409 0.00046 0.01968 0.07752 0.09682 -0.39727 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.206519 0.001800 NO RMS Displacement 0.059083 0.001200 NO Predicted change in Energy=-4.583278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568454 0.039754 -0.356121 2 1 0 -1.965874 0.303876 -1.321309 3 6 0 -0.710220 1.095622 0.295587 4 1 0 -1.149618 2.070279 0.132114 5 1 0 -0.651059 0.935672 1.362649 6 6 0 -1.809322 -1.151716 0.136613 7 1 0 -2.399198 -1.873774 -0.395946 8 1 0 -1.423884 -1.466755 1.085305 9 6 0 1.557739 0.048215 0.359622 10 1 0 1.955392 0.309571 1.325430 11 6 0 1.794350 -1.144590 -0.132740 12 1 0 2.382168 -1.868244 0.400265 13 1 0 1.413937 -1.456604 -1.084460 14 6 0 0.722631 1.118857 -0.301096 15 1 0 1.181966 2.083008 -0.137573 16 1 0 0.669227 0.957680 -1.368441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076705 0.000000 3 C 1.508690 2.194967 0.000000 4 H 2.129983 2.428763 1.081549 0.000000 5 H 2.144400 3.054756 1.080604 1.746456 0.000000 6 C 1.311642 2.066106 2.506756 3.288842 2.683640 7 H 2.086458 2.405457 3.485423 4.170833 3.747216 8 H 2.090018 3.036557 2.774662 3.673473 2.538865 9 C 3.207092 3.912383 2.498960 3.386781 2.583105 10 H 3.913809 4.730918 2.963771 3.763666 2.680853 11 C 3.572257 4.201195 3.387460 4.367205 3.541709 12 H 4.451964 5.156297 4.284662 5.296922 4.241296 13 H 3.415292 3.818182 3.595891 4.526673 3.996940 14 C 2.533093 2.988827 1.552299 2.144339 2.165324 15 H 3.433287 3.804660 2.177827 2.347164 2.631925 16 H 2.621945 2.715407 2.165846 2.607247 3.033560 6 7 8 9 10 6 C 0.000000 7 H 1.073750 0.000000 8 H 1.071367 1.819617 0.000000 9 C 3.581433 4.463437 3.422254 0.000000 10 H 4.209717 5.166486 3.825245 1.076670 0.000000 11 C 3.613732 4.264602 3.456075 1.311941 2.065618 12 H 4.260459 4.847209 3.887995 2.086661 2.404360 13 H 3.460256 3.897188 3.572284 2.090582 3.036464 14 C 3.428976 4.325580 3.635247 1.510042 2.195502 15 H 4.414343 5.342996 4.570198 2.128095 2.425622 16 H 3.585797 4.286969 4.034832 2.145409 3.054702 11 12 13 14 15 11 C 0.000000 12 H 1.073918 0.000000 13 H 1.071372 1.819706 0.000000 14 C 2.510003 3.488373 2.779309 0.000000 15 H 3.285182 4.164390 3.671410 1.080424 0.000000 16 H 2.685591 3.748111 2.542441 1.080766 1.744792 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 -1.577983 -0.060688 0.300474 2 1 0 -2.005821 -0.334445 1.249845 3 6 0 -0.683738 -1.102438 -0.325009 4 1 0 -1.116051 -2.083371 -0.181399 5 1 0 -0.588980 -0.936658 -1.388608 6 6 0 -1.816614 1.129960 -0.195324 7 1 0 -2.434184 1.841910 0.319142 8 1 0 -1.401989 1.454398 -1.128413 9 6 0 1.571394 -0.025985 -0.304224 10 1 0 2.006251 -0.277652 -1.256474 11 6 0 1.775086 1.167369 0.201350 12 1 0 2.372001 1.900974 -0.307390 13 1 0 1.357301 1.469976 1.140351 14 6 0 0.727319 -1.110299 0.321899 15 1 0 1.204521 -2.067740 0.170570 16 1 0 0.634170 -0.954909 1.387371 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1206657 2.6390885 1.9504575 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8713661817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.689338923 A.U. after 12 cycles Convg = 0.7961D-08 -V/T = 2.0015 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 0.003399897 0.004574018 -0.002897366 2 1 0.000089619 0.000114768 -0.000205437 3 6 -0.003225047 0.005135784 -0.001148779 4 1 -0.004161080 0.001831244 0.000698925 5 1 -0.000273094 -0.000353791 0.002115555 6 6 -0.002374077 -0.005251858 0.001319199 7 1 -0.000433631 0.000206131 -0.000010006 8 1 0.000739656 0.000284569 0.001838473 9 6 0.002599225 0.004684748 -0.000383149 10 1 -0.000480859 0.000080153 0.000492159 11 6 0.002614400 -0.004826962 -0.001060030 12 1 -0.000468182 -0.000126524 0.000398564 13 1 -0.000566027 0.000395671 -0.001949365 14 6 0.002622229 -0.009436159 0.001410136 15 1 -0.000376667 0.003164898 0.001596970 16 1 0.000293638 -0.000476692 -0.002215851 ------------------------------------------------------------------- Cartesian Forces: Max 0.009436159 RMS 0.002602730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005938606 RMS 0.001728619 Search for a local minimum. Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.45D-04 DEPred=-4.58D-04 R= 3.15D-01 Trust test= 3.15D-01 RLast= 7.21D-01 DXMaxT set to 1.96D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00855 0.01706 0.01810 0.02068 Eigenvalues --- 0.02172 0.02293 0.02363 0.02508 0.02571 Eigenvalues --- 0.04009 0.04657 0.05482 0.07342 0.08019 Eigenvalues --- 0.09460 0.10324 0.11731 0.13437 0.13781 Eigenvalues --- 0.14067 0.15511 0.15924 0.15997 0.16230 Eigenvalues --- 0.16623 0.17678 0.20794 0.30156 0.30442 Eigenvalues --- 0.31092 0.32774 0.34602 0.35280 0.36481 Eigenvalues --- 0.36491 0.36913 0.38905 0.44224 0.47030 Eigenvalues --- 0.48239 0.677081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.71545328D-04 EMin= 5.71189969D-04 Quartic linear search produced a step of -0.40195. Iteration 1 RMS(Cart)= 0.04300784 RMS(Int)= 0.00081912 Iteration 2 RMS(Cart)= 0.00092547 RMS(Int)= 0.00016385 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00016385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03468 0.00018 -0.00005 0.00046 0.00041 2.03509 R2 2.85101 0.00129 0.00082 -0.00286 -0.00188 2.84913 R3 2.47864 0.00594 0.00335 0.00051 0.00380 2.48244 R4 6.75059 0.00073 -0.03252 0.02051 -0.01245 6.73813 R5 6.45397 -0.00086 -0.06158 0.07794 0.01630 6.47026 R6 4.78685 -0.00183 -0.00497 -0.02257 -0.02777 4.75908 R7 2.04383 -0.00040 0.00159 -0.00024 0.00114 2.04498 R8 2.04205 0.00213 0.00216 -0.00149 0.00090 2.04295 R9 4.72235 0.00503 0.02746 0.01736 0.04479 4.76714 R10 2.93342 0.00014 0.00469 0.00623 0.01104 2.94446 R11 4.11550 -0.00196 -0.01466 -0.00409 -0.01857 4.09692 R12 4.09286 0.00015 0.00415 0.00878 0.01300 4.10586 R13 4.05221 0.00503 0.01735 0.03150 0.04913 4.10135 R14 4.09187 0.00000 0.00458 0.01282 0.01709 4.10896 R15 2.02909 0.00093 0.00065 -0.00180 -0.00132 2.02778 R16 2.02459 0.00181 0.00088 0.00019 0.00107 2.02566 R17 6.76793 -0.00028 -0.04116 0.01159 -0.02989 6.73804 R18 6.82896 0.00018 -0.09791 0.12811 0.03036 6.85932 R19 8.05110 -0.00072 -0.09374 0.09609 0.00249 8.05359 R20 6.53894 0.00146 -0.13402 0.24266 0.10868 6.64762 R21 8.05893 -0.00120 -0.09769 0.08994 -0.00749 8.05144 R22 6.46712 -0.00132 -0.06791 0.07178 0.00406 6.47118 R23 6.53104 0.00240 -0.12979 0.24844 0.11854 6.64958 R24 2.03461 0.00028 -0.00002 0.00048 0.00047 2.03508 R25 2.47921 0.00474 0.00304 -0.00010 0.00310 2.48231 R26 2.85357 -0.00344 -0.00049 -0.00416 -0.00442 2.84915 R27 2.02941 0.00052 0.00049 -0.00203 -0.00164 2.02777 R28 2.02460 0.00181 0.00088 0.00017 0.00104 2.02564 R29 2.04171 0.00436 0.00267 0.00095 0.00349 2.04519 R30 2.04235 0.00213 0.00203 -0.00097 0.00100 2.04335 A1 2.01033 -0.00017 0.00035 0.00148 0.00202 2.01235 A2 2.08496 0.00003 -0.00051 0.00250 0.00218 2.08713 A3 2.18698 0.00015 0.00006 -0.00362 -0.00397 2.18301 A4 1.91165 -0.00022 -0.00190 -0.00157 -0.00328 1.90836 A5 1.93276 -0.00042 0.00113 -0.00522 -0.00432 1.92844 A6 1.88061 0.00022 -0.00083 -0.00111 -0.00196 1.87865 A7 2.12400 0.00025 -0.00099 0.00562 0.00472 2.12872 A8 2.13376 -0.00103 -0.00128 -0.00429 -0.00568 2.12808 A9 2.02538 0.00078 0.00227 -0.00133 0.00101 2.02639 A10 2.08374 0.00072 0.00012 0.00328 0.00339 2.08712 A11 2.00936 0.00024 0.00086 0.00179 0.00264 2.01201 A12 2.18972 -0.00097 -0.00140 -0.00509 -0.00639 2.18333 A13 2.12364 0.00029 -0.00079 0.00553 0.00474 2.12837 A14 2.13427 -0.00099 -0.00156 -0.00414 -0.00566 2.12861 A15 2.02528 0.00070 0.00233 -0.00140 0.00092 2.02620 A16 1.90855 0.00050 -0.00032 0.00059 0.00040 1.90895 A17 1.93233 -0.00047 0.00131 -0.00542 -0.00405 1.92827 A18 1.87922 0.00027 -0.00013 -0.00016 -0.00028 1.87895 D1 0.70647 -0.00053 -0.02812 0.05526 0.02709 0.73355 D2 2.77816 -0.00065 -0.02964 0.04972 0.02003 2.79819 D3 -2.48152 0.00004 -0.03080 0.06450 0.03341 -2.44811 D4 -0.40983 -0.00009 -0.03232 0.05895 0.02636 -0.38348 D5 -0.00558 -0.00082 -0.00477 -0.00512 -0.00984 -0.01542 D6 3.12503 -0.00053 0.00420 -0.00429 -0.00023 3.12480 D7 -3.09895 -0.00141 -0.00200 -0.01469 -0.01641 -3.11536 D8 0.03166 -0.00111 0.00696 -0.01386 -0.00680 0.02487 D9 -0.00774 -0.00040 -0.00377 -0.00285 -0.00657 -0.01431 D10 3.13136 -0.00064 0.00084 -0.00618 -0.00538 3.12598 D11 -3.11890 0.00054 0.00805 -0.00232 0.00587 -3.11303 D12 0.02020 0.00029 0.01266 -0.00565 0.00705 0.02725 D13 0.70582 -0.00017 -0.02796 0.05551 0.02749 0.73331 D14 2.77361 0.00018 -0.02752 0.05241 0.02495 2.79856 D15 -2.46506 -0.00107 -0.03935 0.05503 0.01555 -2.44951 D16 -0.39727 -0.00071 -0.03891 0.05193 0.01301 -0.38426 Item Value Threshold Converged? Maximum Force 0.005939 0.000450 NO RMS Force 0.001729 0.000300 NO Maximum Displacement 0.099604 0.001800 NO RMS Displacement 0.043412 0.001200 NO Predicted change in Energy=-5.857935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552023 0.033987 -0.361474 2 1 0 -1.916718 0.265624 -1.347934 3 6 0 -0.723759 1.112850 0.289045 4 1 0 -1.179818 2.076318 0.102502 5 1 0 -0.688490 0.968945 1.359924 6 6 0 -1.807683 -1.142130 0.164895 7 1 0 -2.385114 -1.883197 -0.353601 8 1 0 -1.450407 -1.417860 1.137194 9 6 0 1.553848 0.030635 0.360772 10 1 0 1.921216 0.262460 1.346191 11 6 0 1.807039 -1.145968 -0.165534 12 1 0 2.384215 -1.887443 0.352652 13 1 0 1.448234 -1.422019 -1.137168 14 6 0 0.723874 1.109680 -0.287286 15 1 0 1.180045 2.073474 -0.102047 16 1 0 0.685319 0.965493 -1.358232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076922 0.000000 3 C 1.507694 2.195597 0.000000 4 H 2.127187 2.434214 1.082154 0.000000 5 H 2.140805 3.055438 1.081080 1.746078 0.000000 6 C 1.313651 2.069375 2.505043 3.279712 2.671577 7 H 2.090383 2.413612 3.485598 4.163956 3.734891 8 H 2.089065 3.037668 2.766202 3.654188 2.515346 9 C 3.188743 3.875529 2.522663 3.424099 2.628082 10 H 3.877075 4.689143 2.972644 3.801744 2.703679 11 C 3.565667 4.154158 3.422549 4.401850 3.609369 12 H 4.437999 5.101540 4.320337 5.336319 4.314518 13 H 3.423915 3.770339 3.630041 4.547725 4.064206 14 C 2.518397 2.968187 1.558143 2.170339 2.174370 15 H 3.419210 3.796116 2.167999 2.368713 2.617015 16 H 2.620482 2.694535 2.172726 2.616565 3.045610 6 7 8 9 10 6 C 0.000000 7 H 1.073054 0.000000 8 H 1.071932 1.820078 0.000000 9 C 3.565619 4.437174 3.424401 0.000000 10 H 4.156083 5.102707 3.772930 1.076919 0.000000 11 C 3.629795 4.260637 3.518804 1.313582 2.069304 12 H 4.261778 4.821339 3.942124 2.090119 2.413208 13 H 3.517769 3.939698 3.684407 2.089302 3.037805 14 C 3.418171 4.315961 3.625617 1.507704 2.195372 15 H 4.397486 5.331874 4.543612 2.127703 2.434440 16 H 3.602367 4.307189 4.058183 2.140859 3.055422 11 12 13 14 15 11 C 0.000000 12 H 1.073049 0.000000 13 H 1.071923 1.819957 0.000000 14 C 2.505197 3.485541 2.767037 0.000000 15 H 3.280543 4.164810 3.655390 1.082269 0.000000 16 H 2.671900 3.735320 2.516172 1.081296 1.746533 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 -1.560378 -0.030483 0.324567 2 1 0 -1.948900 -0.260579 1.302251 3 6 0 -0.719217 -1.111611 -0.305315 4 1 0 -1.181649 -2.073960 -0.128963 5 1 0 -0.658211 -0.968608 -1.375157 6 6 0 -1.800933 1.145770 -0.208576 7 1 0 -2.388924 1.888467 0.295522 8 1 0 -1.420070 1.419988 -1.172311 9 6 0 1.561773 -0.034311 -0.323694 10 1 0 1.951946 -0.267680 -1.299941 11 6 0 1.804919 1.142156 0.207629 12 1 0 2.395835 1.881998 -0.297234 13 1 0 1.423729 1.419722 1.170266 14 6 0 0.714321 -1.111082 0.305242 15 1 0 1.172690 -2.075990 0.131587 16 1 0 0.650647 -0.965987 1.374866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1049466 2.6354255 1.9529214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7440005289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.690009909 A.U. after 11 cycles Convg = 0.3956D-08 -V/T = 2.0016 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 -0.000156640 0.001417621 -0.001066845 2 1 0.000034560 0.000061117 0.000004740 3 6 -0.000779965 -0.001746814 -0.002390941 4 1 -0.000630625 0.002115954 -0.000614424 5 1 0.000617121 -0.000248099 0.001896134 6 6 -0.001916423 -0.002102687 0.001102617 7 1 0.000021701 -0.000207384 -0.000761523 8 1 0.000343771 0.000104921 0.001558746 9 6 -0.000510535 0.001597505 0.001452008 10 1 -0.000034748 0.000016823 0.000008669 11 6 0.001965015 -0.002182595 -0.001162779 12 1 0.000084104 -0.000173523 0.000711154 13 1 -0.000445733 0.000113290 -0.001521915 14 6 0.000841373 -0.000561608 0.002107100 15 1 0.001007490 0.001963145 0.000444006 16 1 -0.000440467 -0.000167666 -0.001766747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390941 RMS 0.001174192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002824287 RMS 0.000911796 Search for a local minimum. Step number 17 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 DE= -6.71D-04 DEPred=-5.86D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 2.00D-01 DXNew= 3.2930D+00 5.9937D-01 Trust test= 1.15D+00 RLast= 2.00D-01 DXMaxT set to 1.96D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00721 0.01703 0.01769 0.02066 Eigenvalues --- 0.02168 0.02292 0.02335 0.02367 0.02528 Eigenvalues --- 0.04112 0.04685 0.05110 0.08025 0.08197 Eigenvalues --- 0.09180 0.11195 0.11579 0.13597 0.13787 Eigenvalues --- 0.14055 0.15548 0.15983 0.16001 0.16266 Eigenvalues --- 0.16779 0.17605 0.21258 0.30355 0.30558 Eigenvalues --- 0.31209 0.32743 0.34525 0.35034 0.36481 Eigenvalues --- 0.36506 0.36896 0.39011 0.43427 0.47257 Eigenvalues --- 0.49377 0.627031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.15919294D-04 EMin= 5.56290657D-04 Quartic linear search produced a step of 0.30147. Iteration 1 RMS(Cart)= 0.04505970 RMS(Int)= 0.01019160 Iteration 2 RMS(Cart)= 0.02252935 RMS(Int)= 0.00049869 Iteration 3 RMS(Cart)= 0.00024474 RMS(Int)= 0.00044364 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00044364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03509 0.00000 0.00012 -0.00005 0.00008 2.03517 R2 2.84913 -0.00024 -0.00057 0.00041 0.00034 2.84947 R3 2.48244 0.00268 0.00114 0.00166 0.00308 2.48552 R4 6.73813 -0.00008 -0.00375 0.01327 0.00803 6.74617 R5 6.47026 -0.00068 0.00491 0.06809 0.07315 6.54341 R6 4.75908 0.00167 -0.00837 0.01638 0.00789 4.76697 R7 2.04498 0.00204 0.00034 0.00443 0.00439 2.04937 R8 2.04295 0.00249 0.00027 0.00419 0.00460 2.04755 R9 4.76714 0.00089 0.01350 0.00189 0.01528 4.78242 R10 2.94446 -0.00046 0.00333 -0.00448 -0.00083 2.94364 R11 4.09692 0.00082 -0.00560 -0.01143 -0.01652 4.08040 R12 4.10586 -0.00058 0.00392 -0.00503 -0.00132 4.10454 R13 4.10135 0.00029 0.01481 -0.01771 -0.00237 4.09897 R14 4.10896 -0.00076 0.00515 -0.01290 -0.00794 4.10103 R15 2.02778 0.00080 -0.00040 0.00083 -0.00011 2.02767 R16 2.02566 0.00145 0.00032 0.00209 0.00244 2.02810 R17 6.73804 -0.00002 -0.00901 0.01433 0.00378 6.74182 R18 6.85932 0.00018 0.00915 0.11171 0.12169 6.98101 R19 8.05359 -0.00057 0.00075 0.07150 0.07304 8.12663 R20 6.64762 0.00145 0.03277 0.22685 0.25930 6.90692 R21 8.05144 -0.00045 -0.00226 0.07515 0.07373 8.12517 R22 6.47118 -0.00064 0.00122 0.06809 0.06952 6.54070 R23 6.64958 0.00131 0.03574 0.22444 0.25982 6.90940 R24 2.03508 0.00000 0.00014 0.00000 0.00014 2.03522 R25 2.48231 0.00282 0.00094 0.00167 0.00289 2.48520 R26 2.84915 0.00020 -0.00133 0.00068 -0.00014 2.84901 R27 2.02777 0.00089 -0.00050 0.00097 -0.00004 2.02773 R28 2.02564 0.00145 0.00031 0.00206 0.00240 2.02804 R29 2.04519 0.00165 0.00105 0.00409 0.00477 2.04996 R30 2.04335 0.00222 0.00030 0.00369 0.00414 2.04749 A1 2.01235 -0.00011 0.00061 0.00087 0.00163 2.01399 A2 2.08713 0.00002 0.00066 0.00220 0.00302 2.09015 A3 2.18301 0.00009 -0.00120 -0.00315 -0.00468 2.17833 A4 1.90836 0.00057 -0.00099 0.00548 0.00487 1.91323 A5 1.92844 0.00014 -0.00130 0.00207 0.00063 1.92907 A6 1.87865 0.00005 -0.00059 0.00103 0.00044 1.87909 A7 2.12872 -0.00030 0.00142 0.00037 0.00176 2.13048 A8 2.12808 -0.00035 -0.00171 -0.00253 -0.00423 2.12384 A9 2.02639 0.00065 0.00030 0.00216 0.00247 2.02886 A10 2.08712 0.00001 0.00102 0.00232 0.00349 2.09061 A11 2.01201 -0.00003 0.00080 0.00155 0.00248 2.01449 A12 2.18333 0.00002 -0.00193 -0.00389 -0.00615 2.17718 A13 2.12837 -0.00025 0.00143 0.00077 0.00215 2.13053 A14 2.12861 -0.00045 -0.00171 -0.00324 -0.00490 2.12372 A15 2.02620 0.00070 0.00028 0.00247 0.00274 2.02894 A16 1.90895 0.00042 0.00012 0.00445 0.00494 1.91389 A17 1.92827 0.00014 -0.00122 0.00201 0.00064 1.92891 A18 1.87895 0.00003 -0.00008 0.00057 0.00050 1.87944 D1 0.73355 -0.00044 0.00817 0.03277 0.04092 0.77447 D2 2.79819 0.00006 0.00604 0.03864 0.04484 2.84303 D3 -2.44811 -0.00056 0.01007 0.03047 0.03999 -2.40812 D4 -0.38348 -0.00007 0.00795 0.03634 0.04391 -0.33957 D5 -0.01542 0.00000 -0.00297 0.00031 -0.00239 -0.01781 D6 3.12480 -0.00037 -0.00007 -0.00070 -0.00090 3.12390 D7 -3.11536 0.00013 -0.00495 0.00274 -0.00138 -3.11674 D8 0.02487 -0.00025 -0.00205 0.00173 0.00011 0.02497 D9 -0.01431 -0.00011 -0.00198 -0.00240 -0.00414 -0.01845 D10 3.12598 -0.00046 -0.00162 -0.00377 -0.00551 3.12047 D11 -3.11303 -0.00012 0.00177 -0.00167 0.00089 -3.11215 D12 0.02725 -0.00047 0.00213 -0.00304 -0.00049 0.02677 D13 0.73331 -0.00047 0.00829 0.03182 0.04009 0.77340 D14 2.79856 -0.00008 0.00752 0.03646 0.04413 2.84270 D15 -2.44951 -0.00046 0.00469 0.03115 0.03529 -2.41422 D16 -0.38426 -0.00007 0.00392 0.03579 0.03934 -0.34492 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.149301 0.001800 NO RMS Displacement 0.065775 0.001200 NO Predicted change in Energy=-3.429809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.540894 0.013554 -0.364360 2 1 0 -1.854974 0.196766 -1.378085 3 6 0 -0.730793 1.115403 0.270736 4 1 0 -1.185236 2.075034 0.050094 5 1 0 -0.711844 1.000509 1.347976 6 6 0 -1.833898 -1.131317 0.213029 7 1 0 -2.395892 -1.895149 -0.289014 8 1 0 -1.522599 -1.352851 1.215936 9 6 0 1.543283 0.008779 0.363777 10 1 0 1.856176 0.191448 1.377997 11 6 0 1.835538 -1.135958 -0.213881 12 1 0 2.396497 -1.900604 0.288147 13 1 0 1.522450 -1.357612 -1.216175 14 6 0 0.729828 1.108268 -0.270544 15 1 0 1.179638 2.069950 -0.047817 16 1 0 0.712498 0.994630 -1.347916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076963 0.000000 3 C 1.507873 2.196881 0.000000 4 H 2.132595 2.452781 1.084478 0.000000 5 H 2.143245 3.063357 1.083516 1.750201 0.000000 6 C 1.315280 2.072653 2.503583 3.275362 2.663042 7 H 2.092808 2.419664 3.485585 4.164497 3.728349 8 H 2.089195 3.039857 2.759101 3.636399 2.492601 9 C 3.168968 3.823293 2.530750 3.436950 2.652881 10 H 3.821981 4.622623 2.961778 3.815942 2.692621 11 C 3.569918 4.092847 3.448120 4.416472 3.673287 12 H 4.426377 5.024967 4.344714 5.356415 4.381949 13 H 3.462624 3.721464 3.661122 4.551710 4.138559 14 C 2.522573 2.956126 1.557706 2.169082 2.170170 15 H 3.424946 3.806219 2.159255 2.366906 2.582566 16 H 2.647200 2.688756 2.172029 2.592894 3.049036 6 7 8 9 10 6 C 0.000000 7 H 1.072997 0.000000 8 H 1.073223 1.822526 0.000000 9 C 3.567619 4.423594 3.461191 0.000000 10 H 4.089439 5.021244 3.718500 1.076992 0.000000 11 C 3.694189 4.299652 3.656296 1.315114 2.072802 12 H 4.300429 4.827021 4.064497 2.092711 2.420001 13 H 3.654984 4.062262 3.897115 2.088949 3.039850 14 C 3.438354 4.334856 3.652418 1.507630 2.197022 15 H 4.404266 5.344586 4.540344 2.133090 2.453450 16 H 3.666106 4.374264 4.132755 2.142895 3.063283 11 12 13 14 15 11 C 0.000000 12 H 1.073029 0.000000 13 H 1.073195 1.822575 0.000000 14 C 2.502469 3.484714 2.757359 0.000000 15 H 3.276527 4.166403 3.637412 1.084790 0.000000 16 H 2.662078 3.727591 2.491269 1.083487 1.750655 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 -1.542998 0.009597 -0.356846 2 1 0 -1.862638 0.190855 -1.369183 3 6 0 -0.734157 1.115043 0.273587 4 1 0 -1.193380 2.072741 0.054451 5 1 0 -0.709604 1.000999 1.350805 6 6 0 -1.828780 -1.135988 0.222744 7 1 0 -2.390196 -1.902360 -0.276064 8 1 0 -1.511823 -1.355587 1.224304 9 6 0 1.544625 0.017330 0.356510 10 1 0 1.861657 0.201945 1.369091 11 6 0 1.838560 -1.126679 -0.221736 12 1 0 2.404885 -1.888778 0.278136 13 1 0 1.521541 -1.350271 -1.222362 14 6 0 0.723872 1.113192 -0.274679 15 1 0 1.171000 2.076775 -0.054785 16 1 0 0.701826 0.998711 -1.351875 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1104665 2.6001450 1.9444772 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3847177642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.690443099 A.U. after 12 cycles Convg = 0.6613D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080843 -0.000183238 0.000240952 2 1 -0.000172887 0.000056392 0.000173566 3 6 -0.000092128 -0.001907648 -0.000510457 4 1 -0.000159025 0.000509752 -0.000459528 5 1 -0.000295388 -0.000118605 0.000447656 6 6 -0.001257720 0.000155612 0.000603291 7 1 0.000148846 -0.000239330 -0.000666979 8 1 -0.000091689 -0.000024022 0.000689996 9 6 -0.001539185 -0.000174162 0.000496055 10 1 0.000327058 0.000104031 -0.000278939 11 6 0.001247665 -0.000114333 -0.000640278 12 1 0.000031406 -0.000123792 0.000568557 13 1 0.000107420 -0.000035589 -0.000708748 14 6 0.000293215 0.002028778 0.000599948 15 1 0.001456610 0.000162543 -0.000173376 16 1 0.000076645 -0.000096388 -0.000381715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028778 RMS 0.000652293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001629987 RMS 0.000455104 Search for a local minimum. Step number 18 out of a maximum of 74 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 17 18 DE= -4.33D-04 DEPred=-3.43D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 4.30D-01 DXNew= 3.2930D+00 1.2909D+00 Trust test= 1.26D+00 RLast= 4.30D-01 DXMaxT set to 1.96D+00 Eigenvalues --- 0.00036 0.00574 0.01706 0.01739 0.02062 Eigenvalues --- 0.02143 0.02198 0.02294 0.02366 0.02826 Eigenvalues --- 0.04132 0.04661 0.04838 0.08076 0.08513 Eigenvalues --- 0.09718 0.11207 0.11661 0.13680 0.13798 Eigenvalues --- 0.14046 0.15506 0.15987 0.16003 0.16258 Eigenvalues --- 0.17133 0.17731 0.23042 0.30620 0.30664 Eigenvalues --- 0.31434 0.33432 0.34543 0.35904 0.36479 Eigenvalues --- 0.36487 0.36808 0.40437 0.43377 0.46913 Eigenvalues --- 0.49342 0.637751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-5.18707253D-05. DIIS coeffs: 2.02179 -1.02179 Iteration 1 RMS(Cart)= 0.09072903 RMS(Int)= 0.11549104 Iteration 2 RMS(Cart)= 0.04657002 RMS(Int)= 0.06554159 Iteration 3 RMS(Cart)= 0.08579849 RMS(Int)= 0.02577865 Iteration 4 RMS(Cart)= 0.06024390 RMS(Int)= 0.00253351 Iteration 5 RMS(Cart)= 0.00177423 RMS(Int)= 0.00191408 Iteration 6 RMS(Cart)= 0.00000525 RMS(Int)= 0.00191408 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00191408 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03517 -0.00010 0.00008 -0.00011 -0.00004 2.03513 R2 2.84947 -0.00060 0.00035 -0.00245 -0.00123 2.84824 R3 2.48552 0.00021 0.00315 -0.00197 0.00214 2.48765 R4 6.74617 -0.00050 0.00821 0.09474 0.09549 6.84166 R5 6.54341 -0.00011 0.07474 0.23618 0.31383 6.85724 R6 4.76697 0.00126 0.00806 -0.00532 0.00401 4.77098 R7 2.04937 0.00084 0.00449 -0.00083 0.00312 2.05249 R8 2.04755 0.00045 0.00470 -0.00239 0.00258 2.05013 R9 4.78242 -0.00045 0.01562 -0.00550 0.01141 4.79383 R10 2.94364 -0.00020 -0.00084 0.00089 0.00066 2.94430 R11 4.08040 0.00163 -0.01688 0.03229 0.01601 4.09641 R12 4.10454 -0.00024 -0.00135 -0.00253 -0.00420 4.10034 R13 4.09897 -0.00031 -0.00243 0.00747 0.00577 4.10474 R14 4.10103 0.00001 -0.00811 0.02116 0.01268 4.11371 R15 2.02767 0.00048 -0.00011 0.00053 -0.00148 2.02619 R16 2.02810 0.00055 0.00249 0.00067 0.00348 2.03158 R17 6.74182 -0.00022 0.00386 0.10363 0.10021 6.84203 R18 6.98101 0.00019 0.12434 0.33475 0.46362 7.44462 R19 8.12663 -0.00019 0.07463 0.29660 0.37435 8.50098 R20 6.90692 0.00082 0.26495 0.53155 0.79358 7.70050 R21 8.12517 -0.00012 0.07534 0.29218 0.37065 8.49582 R22 6.54070 0.00000 0.07104 0.24598 0.31996 6.86067 R23 6.90940 0.00063 0.26548 0.53262 0.79508 7.70448 R24 2.03522 -0.00015 0.00014 -0.00023 -0.00009 2.03513 R25 2.48520 0.00066 0.00296 -0.00133 0.00271 2.48791 R26 2.84901 0.00058 -0.00014 -0.00206 -0.00124 2.84777 R27 2.02773 0.00049 -0.00004 0.00013 -0.00181 2.02592 R28 2.02804 0.00055 0.00246 0.00066 0.00341 2.03145 R29 2.04996 -0.00047 0.00487 -0.00164 0.00278 2.05274 R30 2.04749 0.00057 0.00423 -0.00097 0.00350 2.05099 A1 2.01399 -0.00016 0.00167 -0.00306 -0.00096 2.01303 A2 2.09015 -0.00020 0.00308 -0.00071 0.00283 2.09298 A3 2.17833 0.00036 -0.00479 0.00434 -0.00147 2.17686 A4 1.91323 -0.00037 0.00498 -0.00840 -0.00291 1.91032 A5 1.92907 -0.00037 0.00065 -0.00859 -0.00822 1.92085 A6 1.87909 0.00020 0.00045 -0.00145 -0.00103 1.87806 A7 2.13048 -0.00035 0.00180 -0.00072 0.00078 2.13126 A8 2.12384 -0.00008 -0.00432 0.00248 -0.00244 2.12141 A9 2.02886 0.00044 0.00252 -0.00176 0.00162 2.03048 A10 2.09061 -0.00041 0.00356 -0.00158 0.00237 2.09298 A11 2.01449 -0.00031 0.00254 -0.00428 -0.00138 2.01311 A12 2.17718 0.00074 -0.00629 0.00682 -0.00043 2.17675 A13 2.13053 -0.00036 0.00220 -0.00106 0.00087 2.13139 A14 2.12372 -0.00006 -0.00500 0.00348 -0.00215 2.12157 A15 2.02894 0.00042 0.00280 -0.00242 0.00126 2.03020 A16 1.91389 -0.00053 0.00505 -0.00906 -0.00357 1.91032 A17 1.92891 -0.00029 0.00065 -0.00739 -0.00700 1.92191 A18 1.87944 0.00017 0.00051 -0.00149 -0.00101 1.87843 D1 0.77447 -0.00006 0.04181 0.09096 0.13315 0.90763 D2 2.84303 -0.00027 0.04582 0.07874 0.12517 2.96819 D3 -2.40812 -0.00007 0.04086 0.10720 0.14684 -2.26128 D4 -0.33957 -0.00028 0.04487 0.09498 0.13885 -0.20071 D5 -0.01781 0.00031 -0.00244 0.01267 0.01150 -0.00631 D6 3.12390 -0.00022 -0.00092 0.00302 0.00177 3.12566 D7 -3.11674 0.00031 -0.00141 -0.00418 -0.00269 -3.11943 D8 0.02497 -0.00022 0.00011 -0.01383 -0.01242 0.01255 D9 -0.01845 0.00027 -0.00423 0.02045 0.01752 -0.00093 D10 3.12047 -0.00008 -0.00563 0.01796 0.01198 3.13245 D11 -3.11215 -0.00014 0.00090 -0.00476 -0.00100 -3.11315 D12 0.02677 -0.00049 -0.00050 -0.00725 -0.00654 0.02023 D13 0.77340 -0.00014 0.04096 0.09522 0.13659 0.90999 D14 2.84270 -0.00043 0.04510 0.08326 0.12895 2.97165 D15 -2.41422 0.00026 0.03606 0.11949 0.15445 -2.25977 D16 -0.34492 -0.00004 0.04020 0.10753 0.14680 -0.19812 Item Value Threshold Converged? Maximum Force 0.001630 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.466243 0.001800 NO RMS Displacement 0.155542 0.001200 NO Predicted change in Energy=-4.167747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516530 -0.035125 -0.355148 2 1 0 -1.693883 0.039366 -1.414774 3 6 0 -0.739816 1.105699 0.250618 4 1 0 -1.204284 2.047369 -0.027243 5 1 0 -0.760412 1.036483 1.333095 6 6 0 -1.944547 -1.087523 0.309829 7 1 0 -2.477313 -1.885838 -0.168185 8 1 0 -1.769324 -1.195656 1.364994 9 6 0 1.521003 -0.040164 0.355447 10 1 0 1.706307 0.036053 1.413587 11 6 0 1.945680 -1.092885 -0.311427 12 1 0 2.479079 -1.891942 0.164316 13 1 0 1.768032 -1.199948 -1.366227 14 6 0 0.737043 1.097801 -0.245729 15 1 0 1.202763 2.040962 0.025411 16 1 0 0.745981 1.026196 -1.328666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076944 0.000000 3 C 1.507223 2.195641 0.000000 4 H 2.131151 2.489383 1.086131 0.000000 5 H 2.137809 3.068614 1.084883 1.751980 0.000000 6 C 1.316410 2.075324 2.503020 3.238697 2.638305 7 H 2.093608 2.423667 3.484765 4.136495 3.706960 8 H 2.090365 3.042709 2.756439 3.574186 2.449768 9 C 3.119548 3.670898 2.536788 3.454191 2.705517 10 H 3.676978 4.422773 2.912071 3.820068 2.663089 11 C 3.620451 3.968095 3.515900 4.456930 3.815966 12 H 4.436497 4.861798 4.399384 5.396483 4.520622 13 H 3.628697 3.677378 3.770875 4.601370 4.322151 14 C 2.524696 2.897646 1.558055 2.172134 2.176883 15 H 3.442314 3.804087 2.167729 2.407631 2.563801 16 H 2.681995 2.633283 2.169805 2.557348 3.058480 6 7 8 9 10 6 C 0.000000 7 H 1.072214 0.000000 8 H 1.075067 1.824346 0.000000 9 C 3.620646 4.434776 3.630509 0.000000 10 H 3.976109 4.868095 3.687747 1.076943 0.000000 11 C 3.939525 4.495794 4.077033 1.316545 2.075445 12 H 4.498525 4.967536 4.469381 2.093686 2.423844 13 H 4.074929 4.464158 4.469057 2.090522 3.042840 14 C 3.503600 4.386366 3.759820 1.506974 2.195475 15 H 4.446783 5.385184 4.593853 2.131030 2.490030 16 H 3.793602 4.496252 4.303393 2.138696 3.069619 11 12 13 14 15 11 C 0.000000 12 H 1.072072 0.000000 13 H 1.075000 1.824008 0.000000 14 C 2.502843 3.484450 2.756466 0.000000 15 H 3.238268 4.137150 3.572070 1.086262 0.000000 16 H 2.639044 3.707850 2.449839 1.085339 1.752691 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 1.499591 -0.036308 0.421862 2 1 0 1.630447 0.035612 1.488404 3 6 0 0.754873 1.108744 -0.215297 4 1 0 1.210447 2.048017 0.084534 5 1 0 0.822798 1.041328 -1.295951 6 6 0 1.952218 -1.089293 -0.225661 7 1 0 2.460223 -1.890616 0.273794 8 1 0 1.823156 -1.194870 -1.287718 9 6 0 -1.503732 -0.027656 -0.421677 10 1 0 -1.641992 0.051161 -1.486796 11 6 0 -1.961566 -1.079785 0.223848 12 1 0 -2.476725 -1.875820 -0.276432 13 1 0 -1.830932 -1.189411 1.285234 14 6 0 -0.742414 1.106038 0.215585 15 1 0 -1.191959 2.051571 -0.073969 16 1 0 -0.799278 1.032585 1.296942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2488083 2.4525136 1.8966313 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.3624732819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691091137 A.U. after 12 cycles Convg = 0.8881D-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 -0.001006432 -0.001557386 0.001125570 2 1 -0.000274861 -0.000160743 0.000110765 3 6 0.000917602 -0.001482121 0.000218272 4 1 0.000942349 0.000165232 -0.000354341 5 1 0.000482753 0.000283091 -0.000203566 6 6 0.000679615 0.001698011 0.000209304 7 1 -0.000416133 -0.000460312 -0.000598590 8 1 -0.000521628 -0.000036946 -0.000419794 9 6 -0.000568540 -0.001802414 -0.000557358 10 1 0.000104247 -0.000293744 -0.000081011 11 6 -0.000663404 0.001998258 -0.000269096 12 1 0.000783125 -0.000333178 0.000614330 13 1 0.000165573 -0.000191135 0.000448651 14 6 -0.000745954 0.001821366 -0.000734847 15 1 -0.000186223 0.000043547 0.000022898 16 1 0.000307910 0.000308476 0.000468815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998258 RMS 0.000771932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001751064 RMS 0.000543345 Search for a local minimum. Step number 19 out of a maximum of 74 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 18 19 DE= -6.48D-04 DEPred=-4.17D-04 R= 1.55D+00 SS= 1.41D+00 RLast= 1.46D+00 DXNew= 3.2930D+00 4.3794D+00 Trust test= 1.55D+00 RLast= 1.46D+00 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00015 0.00658 0.01713 0.01742 0.02066 Eigenvalues --- 0.02080 0.02228 0.02303 0.02391 0.03031 Eigenvalues --- 0.04104 0.04716 0.05070 0.08171 0.08983 Eigenvalues --- 0.10035 0.11045 0.11542 0.13850 0.13885 Eigenvalues --- 0.14079 0.15498 0.15533 0.16005 0.16222 Eigenvalues --- 0.17841 0.18302 0.25786 0.30694 0.30954 Eigenvalues --- 0.32049 0.33989 0.34411 0.36127 0.36267 Eigenvalues --- 0.36479 0.36493 0.43362 0.45668 0.46629 Eigenvalues --- 0.49606 0.703501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-4.79095332D-05. DIIS coeffs: 1.42338 0.28996 -0.71334 Iteration 1 RMS(Cart)= 0.11114885 RMS(Int)= 0.16146854 Iteration 2 RMS(Cart)= 0.04346304 RMS(Int)= 0.10329978 Iteration 3 RMS(Cart)= 0.07984961 RMS(Int)= 0.05669715 Iteration 4 RMS(Cart)= 0.09661887 RMS(Int)= 0.01820432 Iteration 5 RMS(Cart)= 0.04804575 RMS(Int)= 0.00442603 Iteration 6 RMS(Cart)= 0.00100015 RMS(Int)= 0.00429258 Iteration 7 RMS(Cart)= 0.00000241 RMS(Int)= 0.00429258 Iteration 8 RMS(Cart)= 0.00000003 RMS(Int)= 0.00429258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03513 -0.00007 0.00004 -0.00010 -0.00006 2.03507 R2 2.84824 -0.00008 -0.00028 -0.00232 -0.00201 2.84622 R3 2.48765 -0.00170 0.00310 -0.00391 0.00171 2.48937 R4 6.84166 -0.00050 0.04616 0.11416 0.14519 6.98685 R5 6.85724 0.00033 0.18505 0.23600 0.43169 7.28894 R6 4.77098 0.00106 0.00733 0.01420 0.02511 4.79609 R7 2.05249 0.00075 0.00445 -0.00330 0.00116 2.05365 R8 2.05013 0.00011 0.00438 -0.00351 0.00133 2.05146 R9 4.79383 -0.00104 0.01573 -0.02364 -0.00463 4.78921 R10 2.94430 -0.00021 -0.00031 -0.00914 -0.00886 2.93544 R11 4.09641 -0.00002 -0.00501 -0.01791 -0.02257 4.07384 R12 4.10034 0.00034 -0.00272 0.01621 0.01257 4.11290 R13 4.10474 -0.00125 0.00075 -0.01665 -0.01592 4.08882 R14 4.11371 -0.00045 -0.00029 -0.02192 -0.02284 4.09087 R15 2.02619 0.00057 -0.00070 0.00161 -0.00238 2.02381 R16 2.03158 -0.00056 0.00322 -0.00354 0.00011 2.03169 R17 6.84203 -0.00038 0.04512 0.10804 0.13742 6.97945 R18 7.44462 -0.00001 0.28309 0.31822 0.60954 8.05416 R19 8.50098 0.00008 0.21059 0.31249 0.52940 9.03038 R20 7.70050 0.00033 0.52096 0.46006 0.97242 8.67292 R21 8.49582 0.00040 0.20952 0.32342 0.53871 9.03453 R22 6.86067 0.00036 0.18506 0.22665 0.42222 7.28289 R23 7.70448 0.00003 0.52197 0.45456 0.96817 8.67264 R24 2.03513 -0.00008 0.00006 -0.00011 -0.00005 2.03508 R25 2.48791 -0.00175 0.00321 -0.00489 0.00022 2.48813 R26 2.84777 0.00121 -0.00062 -0.00147 -0.00172 2.84605 R27 2.02592 0.00086 -0.00079 0.00212 -0.00226 2.02366 R28 2.03145 -0.00058 0.00316 -0.00370 -0.00004 2.03142 R29 2.05274 -0.00002 0.00458 -0.00299 0.00134 2.05408 R30 2.05099 -0.00074 0.00443 -0.00538 -0.00026 2.05073 A1 2.01303 -0.00008 0.00076 -0.00250 -0.00085 2.01218 A2 2.09298 -0.00063 0.00335 -0.00465 -0.00039 2.09259 A3 2.17686 0.00071 -0.00396 0.00743 0.00149 2.17835 A4 1.91032 0.00015 0.00224 -0.00312 -0.00090 1.90943 A5 1.92085 0.00059 -0.00303 0.00144 -0.00208 1.91877 A6 1.87806 -0.00017 -0.00012 -0.00069 -0.00083 1.87723 A7 2.13126 -0.00048 0.00159 -0.00323 -0.00237 2.12889 A8 2.12141 0.00026 -0.00405 0.00625 -0.00068 2.12073 A9 2.03048 0.00022 0.00245 -0.00295 0.00306 2.03354 A10 2.09298 -0.00055 0.00349 -0.00346 0.00109 2.09407 A11 2.01311 0.00009 0.00119 -0.00136 0.00086 2.01397 A12 2.17675 0.00046 -0.00457 0.00502 -0.00174 2.17501 A13 2.13139 -0.00037 0.00190 -0.00231 -0.00146 2.12994 A14 2.12157 0.00004 -0.00440 0.00453 -0.00258 2.11899 A15 2.03020 0.00032 0.00249 -0.00220 0.00399 2.03419 A16 1.91032 0.00019 0.00202 -0.00162 0.00065 1.91097 A17 1.92191 0.00028 -0.00251 -0.00219 -0.00540 1.91650 A18 1.87843 -0.00019 -0.00007 -0.00158 -0.00167 1.87677 D1 0.90763 -0.00016 0.08556 0.07471 0.16116 1.06878 D2 2.96819 0.00008 0.08498 0.07285 0.15837 3.12657 D3 -2.26128 -0.00021 0.09069 0.08671 0.17651 -2.08477 D4 -0.20071 0.00003 0.09011 0.08484 0.17373 -0.02698 D5 -0.00631 0.00021 0.00316 0.00127 0.00717 0.00086 D6 3.12566 0.00004 0.00010 0.01075 0.00949 3.13515 D7 -3.11943 0.00026 -0.00212 -0.01128 -0.00884 -3.12826 D8 0.01255 0.00009 -0.00518 -0.00180 -0.00652 0.00603 D9 -0.00093 -0.00019 0.00446 -0.01295 -0.00560 -0.00653 D10 3.13245 -0.00036 0.00114 -0.01063 -0.01099 3.12146 D11 -3.11315 -0.00040 0.00021 -0.02181 -0.01649 -3.12964 D12 0.02023 -0.00057 -0.00311 -0.01950 -0.02187 -0.00164 D13 0.90999 -0.00029 0.08643 0.06978 0.15709 1.06708 D14 2.97165 -0.00023 0.08608 0.06558 0.15224 3.12388 D15 -2.25977 -0.00009 0.09057 0.07825 0.16754 -2.09223 D16 -0.19812 -0.00004 0.09021 0.07404 0.16269 -0.03543 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.594149 0.001800 NO RMS Displacement 0.204619 0.001200 NO Predicted change in Energy=-3.895891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492516 -0.111419 -0.321611 2 1 0 -1.510855 -0.197653 -1.394910 3 6 0 -0.743494 1.079808 0.215467 4 1 0 -1.212343 1.992494 -0.142578 5 1 0 -0.792827 1.089945 1.299884 6 6 0 -2.089370 -1.021545 0.420521 7 1 0 -2.600172 -1.858569 -0.010076 8 1 0 -2.082184 -0.964141 1.494086 9 6 0 1.489440 -0.114154 0.321971 10 1 0 1.494912 -0.204904 1.395046 11 6 0 2.089358 -1.022865 -0.418257 12 1 0 2.597163 -1.861547 0.012461 13 1 0 2.082442 -0.964778 -1.491644 14 6 0 0.747137 1.078246 -0.221532 15 1 0 1.208933 1.991163 0.145661 16 1 0 0.814153 1.090769 -1.304590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076913 0.000000 3 C 1.506157 2.194097 0.000000 4 H 2.130024 2.540510 1.086744 0.000000 5 H 2.135905 3.071708 1.085586 1.752509 0.000000 6 C 1.317317 2.075877 2.503820 3.189152 2.629201 7 H 2.092006 2.421367 3.483128 4.095645 3.698138 8 H 2.090838 3.043061 2.757660 3.489554 2.432987 9 C 3.050617 3.457805 2.534340 3.457369 2.759512 10 H 3.446792 4.101041 2.837666 3.810784 2.630482 11 C 3.697282 3.820518 3.584395 4.479914 3.965220 12 H 4.460944 4.650273 4.455644 5.421255 4.675552 13 H 3.857139 3.675543 3.883359 4.628288 4.503520 14 C 2.537984 2.846622 1.553367 2.163711 2.164794 15 H 3.454999 3.815956 2.155785 2.438372 2.480214 16 H 2.780688 2.659671 2.176455 2.504010 3.060338 6 7 8 9 10 6 C 0.000000 7 H 1.070953 0.000000 8 H 1.075124 1.825053 0.000000 9 C 3.693366 4.458493 3.853937 0.000000 10 H 3.803114 4.634510 3.658124 1.076919 0.000000 11 C 4.262079 4.780868 4.589365 1.316661 2.076173 12 H 4.778672 5.197384 4.989673 2.091944 2.423007 13 H 4.589511 4.992071 5.124325 2.089118 3.042298 14 C 3.587077 4.458034 3.888412 1.506063 2.195214 15 H 4.475573 5.417930 4.624232 2.131226 2.542726 16 H 3.983506 4.693823 4.521506 2.133905 3.070869 11 12 13 14 15 11 C 0.000000 12 H 1.070874 0.000000 13 H 1.074980 1.825230 0.000000 14 C 2.500985 3.481340 2.751395 0.000000 15 H 3.190222 4.097352 3.490183 1.086970 0.000000 16 H 2.622820 3.691872 2.422565 1.085202 1.752082 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 1.452176 -0.098415 0.471502 2 1 0 1.361317 -0.182191 1.541301 3 6 0 0.761803 1.091519 -0.141646 4 1 0 1.191972 2.005060 0.260112 5 1 0 0.921102 1.099178 -1.215454 6 6 0 2.121231 -1.010189 -0.204041 7 1 0 2.585495 -1.846184 0.278156 8 1 0 2.223209 -0.955243 -1.272906 9 6 0 -1.448923 -0.102864 -0.471825 10 1 0 -1.345314 -0.196070 -1.539688 11 6 0 -2.121110 -1.009928 0.205669 12 1 0 -2.582634 -1.849634 -0.272515 13 1 0 -2.223319 -0.949384 1.274065 14 6 0 -0.765525 1.090836 0.141585 15 1 0 -1.187469 2.002873 -0.272729 16 1 0 -0.942273 1.105833 1.212191 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5681651 2.2729764 1.8255037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.3822572452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691526746 A.U. after 13 cycles Convg = 0.3547D-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 -0.000765039 -0.002349526 0.000567597 2 1 -0.000209275 -0.000346950 0.000099315 3 6 0.000847370 0.000226893 0.001563294 4 1 0.000677038 0.000226605 -0.000031756 5 1 -0.000602141 0.000142558 -0.000363032 6 6 0.001982876 0.003315200 -0.000328210 7 1 -0.001088128 -0.001093591 -0.000644569 8 1 -0.000273862 -0.000478373 -0.000360326 9 6 0.000294386 -0.001961423 -0.000388999 10 1 0.000641523 -0.000036380 -0.000130528 11 6 -0.001925163 0.002476413 0.000034287 12 1 0.000996324 -0.001204838 0.000653271 13 1 0.000826241 -0.000350582 0.000247364 14 6 -0.000874231 0.001290730 -0.000822562 15 1 0.000168219 -0.000068545 -0.000297646 16 1 -0.000696136 0.000211811 0.000202499 ------------------------------------------------------------------- Cartesian Forces: Max 0.003315200 RMS 0.001030692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002242373 RMS 0.000633780 Search for a local minimum. Step number 20 out of a maximum of 74 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 19 20 DE= -4.36D-04 DEPred=-3.90D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 1.86D+00 DXNew= 5.0454D+00 5.5705D+00 Trust test= 1.12D+00 RLast= 1.86D+00 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00013 0.00719 0.01721 0.01761 0.02067 Eigenvalues --- 0.02091 0.02280 0.02321 0.02511 0.03541 Eigenvalues --- 0.04218 0.04752 0.04956 0.08216 0.09594 Eigenvalues --- 0.10300 0.10886 0.11428 0.13810 0.13999 Eigenvalues --- 0.14135 0.14348 0.15168 0.16007 0.16080 Eigenvalues --- 0.17800 0.19517 0.27144 0.30674 0.31051 Eigenvalues --- 0.32781 0.33557 0.34673 0.35127 0.36322 Eigenvalues --- 0.36479 0.36498 0.43736 0.44294 0.48073 Eigenvalues --- 0.51242 0.841931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-5.41331629D-05. DIIS coeffs: 0.91480 0.40771 -0.45787 0.13537 Iteration 1 RMS(Cart)= 0.06194613 RMS(Int)= 0.03569437 Iteration 2 RMS(Cart)= 0.08014354 RMS(Int)= 0.00337963 Iteration 3 RMS(Cart)= 0.00477903 RMS(Int)= 0.00154248 Iteration 4 RMS(Cart)= 0.00001046 RMS(Int)= 0.00154245 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00154245 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03507 -0.00007 -0.00002 0.00005 0.00003 2.03511 R2 2.84622 0.00121 -0.00027 0.00160 0.00055 2.84677 R3 2.48937 -0.00224 0.00013 -0.00172 -0.00039 2.48898 R4 6.98685 -0.00025 0.01734 0.06974 0.08213 7.06898 R5 7.28894 0.00083 0.05453 0.14194 0.20084 7.48978 R6 4.79609 -0.00040 -0.00191 -0.00789 -0.00761 4.78848 R7 2.05365 0.00075 0.00031 0.00088 0.00189 2.05554 R8 2.05146 -0.00115 0.00010 -0.00120 -0.00099 2.05048 R9 4.78921 -0.00011 0.00201 0.00160 0.00589 4.79510 R10 2.93544 -0.00024 0.00108 -0.00809 -0.00711 2.92833 R11 4.07384 0.00001 0.00932 -0.01015 -0.00182 4.07202 R12 4.11290 -0.00033 -0.00225 -0.01843 -0.02076 4.09214 R13 4.08882 -0.00115 0.00354 -0.02603 -0.02344 4.06538 R14 4.09087 0.00111 0.00711 0.00711 0.01407 4.10494 R15 2.02381 0.00149 -0.00026 0.00384 0.00265 2.02646 R16 2.03169 -0.00045 0.00078 -0.00240 -0.00158 2.03011 R17 6.97945 0.00002 0.02010 0.07743 0.09279 7.07224 R18 8.05416 -0.00058 0.08111 0.18436 0.26783 8.32200 R19 9.03038 0.00051 0.06574 0.19960 0.26680 9.29718 R20 8.67292 -0.00056 0.13798 0.25433 0.38900 9.06192 R21 9.03453 0.00025 0.06366 0.19414 0.25945 9.29398 R22 7.28289 0.00081 0.05780 0.14857 0.21066 7.49355 R23 8.67264 -0.00042 0.13875 0.25512 0.39067 9.06331 R24 2.03508 -0.00012 -0.00004 -0.00003 -0.00008 2.03500 R25 2.48813 -0.00112 0.00046 -0.00013 0.00164 2.48976 R26 2.84605 0.00124 -0.00023 0.00167 0.00067 2.84672 R27 2.02366 0.00139 -0.00039 0.00392 0.00271 2.02637 R28 2.03142 -0.00028 0.00078 -0.00199 -0.00116 2.03026 R29 2.05408 -0.00009 0.00014 0.00022 0.00109 2.05516 R30 2.05073 0.00000 0.00059 -0.00009 0.00056 2.05129 A1 2.01218 0.00054 -0.00046 0.00285 0.00293 2.01511 A2 2.09259 -0.00030 0.00054 -0.00152 -0.00044 2.09215 A3 2.17835 -0.00024 0.00003 -0.00132 -0.00245 2.17590 A4 1.90943 0.00018 -0.00152 0.00337 0.00110 1.91053 A5 1.91877 0.00030 -0.00256 0.00255 -0.00016 1.91861 A6 1.87723 -0.00023 -0.00032 -0.00141 -0.00180 1.87544 A7 2.12889 -0.00021 0.00021 -0.00109 -0.00096 2.12794 A8 2.12073 0.00029 -0.00015 0.00345 0.00199 2.12272 A9 2.03354 -0.00007 -0.00007 -0.00231 -0.00102 2.03252 A10 2.09407 -0.00072 0.00020 -0.00283 -0.00214 2.09193 A11 2.01397 0.00005 -0.00085 0.00122 0.00085 2.01483 A12 2.17501 0.00068 0.00084 0.00174 0.00141 2.17642 A13 2.12994 -0.00050 0.00011 -0.00257 -0.00244 2.12750 A14 2.11899 0.00068 0.00019 0.00551 0.00429 2.12327 A15 2.03419 -0.00018 -0.00031 -0.00276 -0.00178 2.03241 A16 1.91097 -0.00011 -0.00188 0.00187 -0.00079 1.91017 A17 1.91650 0.00078 -0.00188 0.00504 0.00307 1.91957 A18 1.87677 -0.00022 -0.00025 -0.00107 -0.00139 1.87538 D1 1.06878 -0.00001 0.02367 0.04091 0.06515 1.13393 D2 3.12657 -0.00001 0.02080 0.04272 0.06353 -3.09309 D3 -2.08477 0.00027 0.02691 0.04227 0.06963 -2.01515 D4 -0.02698 0.00027 0.02404 0.04408 0.06800 0.04102 D5 0.00086 0.00000 0.00342 -0.01072 -0.00636 -0.00550 D6 3.13515 -0.00005 -0.00012 -0.00178 -0.00230 3.13285 D7 -3.12826 -0.00030 0.00007 -0.01217 -0.01104 -3.13930 D8 0.00603 -0.00035 -0.00346 -0.00322 -0.00698 -0.00095 D9 -0.00653 0.00039 0.00669 -0.00229 0.00526 -0.00127 D10 3.12146 0.00061 0.00555 0.01370 0.01889 3.14036 D11 -3.12964 -0.00014 0.00096 -0.01055 -0.00869 -3.13833 D12 -0.00164 0.00008 -0.00018 0.00544 0.00494 0.00329 D13 1.06708 -0.00002 0.02524 0.04381 0.06959 1.13667 D14 3.12388 0.00010 0.02264 0.04660 0.06923 -3.09007 D15 -2.09223 0.00048 0.03076 0.05169 0.08296 -2.00927 D16 -0.03543 0.00060 0.02816 0.05448 0.08261 0.04718 Item Value Threshold Converged? Maximum Force 0.002242 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.252884 0.001800 NO RMS Displacement 0.079642 0.001200 NO Predicted change in Energy=-1.142877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485369 -0.139903 -0.299379 2 1 0 -1.436782 -0.290232 -1.364660 3 6 0 -0.743510 1.064331 0.219130 4 1 0 -1.205963 1.969457 -0.168257 5 1 0 -0.810479 1.102213 1.301464 6 6 0 -2.155739 -0.988103 0.452910 7 1 0 -2.667193 -1.833669 0.036520 8 1 0 -2.216005 -0.869656 1.518948 9 6 0 1.486857 -0.142973 0.300238 10 1 0 1.445024 -0.291052 1.366065 11 6 0 2.153592 -0.992608 -0.454388 12 1 0 2.664973 -1.838728 -0.039161 13 1 0 2.213266 -0.873264 -1.520435 14 6 0 0.743929 1.061807 -0.215378 15 1 0 1.212670 1.966385 0.165114 16 1 0 0.800506 1.096845 -1.298832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076932 0.000000 3 C 1.506448 2.196328 0.000000 4 H 2.131820 2.567265 1.087742 0.000000 5 H 2.135656 3.072357 1.085065 1.751741 0.000000 6 C 1.317111 2.075448 2.502305 3.167820 2.626631 7 H 2.092458 2.420622 3.483145 4.079324 3.696873 8 H 2.091096 3.042714 2.756460 3.453607 2.431269 9 C 3.032107 3.367675 2.537459 3.454436 2.798338 10 H 3.373982 3.970097 2.818192 3.806807 2.651916 11 C 3.740745 3.769976 3.616328 4.488019 4.031999 12 H 4.492110 4.580304 4.484665 5.431674 4.746070 13 H 3.963419 3.699601 3.939910 4.647642 4.583520 14 C 2.533956 2.811470 1.549606 2.151309 2.172240 15 H 3.454217 3.801595 2.154823 2.441502 2.476130 16 H 2.784542 2.633206 2.165468 2.462838 3.058895 6 7 8 9 10 6 C 0.000000 7 H 1.072355 0.000000 8 H 1.074289 1.824961 0.000000 9 C 3.742467 4.492674 3.965413 0.000000 10 H 3.779581 4.588865 3.709621 1.076877 0.000000 11 C 4.403811 4.918164 4.796097 1.317527 2.075644 12 H 4.919854 5.332705 5.214474 2.092542 2.420379 13 H 4.795361 5.212040 5.371806 2.091852 3.043197 14 C 3.613422 4.481404 3.936958 1.506418 2.196070 15 H 4.489767 5.432336 4.651001 2.131391 2.567546 16 H 4.019327 4.732442 4.572345 2.136645 3.073001 11 12 13 14 15 11 C 0.000000 12 H 1.072307 0.000000 13 H 1.074365 1.824920 0.000000 14 C 2.502978 3.483470 2.758011 0.000000 15 H 3.166190 4.077965 3.450489 1.087545 0.000000 16 H 2.628639 3.698729 2.434405 1.085496 1.751890 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 -1.438079 -0.127725 -0.476753 2 1 0 -1.260960 -0.279293 -1.528151 3 6 0 -0.766014 1.078333 0.125856 4 1 0 -1.179590 1.982238 -0.315838 5 1 0 -0.963279 1.117446 1.192121 6 6 0 -2.193189 -0.976066 0.190261 7 1 0 -2.649387 -1.822961 -0.283655 8 1 0 -2.381948 -0.856397 1.241045 9 6 0 1.439959 -0.125304 0.477480 10 1 0 1.269908 -0.272132 1.530660 11 6 0 2.194184 -0.974805 -0.189882 12 1 0 2.652881 -1.819592 0.285274 13 1 0 2.382014 -0.856683 -1.241084 14 6 0 0.763021 1.077649 -0.125806 15 1 0 1.181070 1.983445 0.307232 16 1 0 0.950000 1.111438 -1.194543 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7697266 2.1928792 1.7884391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.9319900439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691587861 A.U. after 13 cycles Convg = 0.3091D-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 -0.001089583 -0.002019061 0.000868648 2 1 -0.000313988 0.000026563 0.000194660 3 6 -0.000222507 0.001468637 0.000077349 4 1 -0.000224214 -0.000441547 0.000465960 5 1 0.000343117 -0.000101658 -0.000105936 6 6 0.001187346 0.001773125 -0.001327408 7 1 -0.000363680 -0.000452398 -0.000212000 8 1 -0.000240190 -0.000287287 0.000261494 9 6 0.001217600 -0.002254730 -0.001096410 10 1 0.000087186 -0.000158931 -0.000185351 11 6 -0.001292712 0.002270740 0.001608563 12 1 0.000466714 -0.000430933 0.000233468 13 1 -0.000052609 -0.000405711 -0.000223300 14 6 0.000185412 0.001438040 -0.000643298 15 1 -0.000082593 -0.000270281 -0.000264554 16 1 0.000394702 -0.000154566 0.000348116 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270740 RMS 0.000875220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001959268 RMS 0.000470929 Search for a local minimum. Step number 21 out of a maximum of 74 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 20 21 DE= -6.11D-05 DEPred=-1.14D-04 R= 5.35D-01 SS= 1.41D+00 RLast= 8.11D-01 DXNew= 5.0454D+00 2.4325D+00 Trust test= 5.35D-01 RLast= 8.11D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00024 0.00581 0.01720 0.01742 0.02101 Eigenvalues --- 0.02120 0.02294 0.02326 0.02873 0.03749 Eigenvalues --- 0.04152 0.04771 0.05005 0.08217 0.09664 Eigenvalues --- 0.10172 0.10832 0.11106 0.13541 0.14015 Eigenvalues --- 0.14034 0.14165 0.14972 0.15960 0.16009 Eigenvalues --- 0.17814 0.19812 0.26949 0.30643 0.31016 Eigenvalues --- 0.32793 0.33502 0.33963 0.34885 0.36326 Eigenvalues --- 0.36483 0.36654 0.42682 0.44365 0.48337 Eigenvalues --- 0.51984 0.876731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.45869826D-05. DIIS coeffs: 0.80486 0.09727 -0.14854 -0.16066 0.40707 Iteration 1 RMS(Cart)= 0.04698099 RMS(Int)= 0.03460456 Iteration 2 RMS(Cart)= 0.08828564 RMS(Int)= 0.00504448 Iteration 3 RMS(Cart)= 0.00350087 RMS(Int)= 0.00346064 Iteration 4 RMS(Cart)= 0.00001257 RMS(Int)= 0.00346064 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00346064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03511 -0.00021 -0.00002 -0.00034 -0.00036 2.03475 R2 2.84677 0.00070 0.00026 0.00267 0.00309 2.84986 R3 2.48898 -0.00128 -0.00187 0.00070 -0.00315 2.48583 R4 7.06898 0.00033 -0.05704 0.03180 -0.01292 7.05606 R5 7.48978 0.00069 -0.18855 0.04751 -0.14973 7.34005 R6 4.78848 0.00038 -0.00517 0.00302 -0.00596 4.78252 R7 2.05554 -0.00051 -0.00304 0.00108 -0.00247 2.05307 R8 2.05048 -0.00006 -0.00245 0.00186 -0.00094 2.04953 R9 4.79510 -0.00003 -0.00973 -0.00101 -0.01450 4.78060 R10 2.92833 0.00000 0.00243 0.00128 0.00352 2.93185 R11 4.07202 -0.00029 0.00534 0.00205 0.00806 4.08009 R12 4.09214 0.00069 0.00439 0.00679 0.01167 4.10381 R13 4.06538 0.00010 0.00568 0.00901 0.01538 4.08077 R14 4.10494 -0.00010 -0.00041 -0.00420 -0.00413 4.10081 R15 2.02646 0.00049 0.00012 0.00220 0.00500 2.03146 R16 2.03011 0.00035 -0.00155 0.00120 -0.00055 2.02957 R17 7.07224 0.00017 -0.05779 0.02790 -0.01748 7.05475 R18 8.32200 -0.00049 -0.27570 0.05281 -0.22904 8.09295 R19 9.29718 0.00007 -0.22585 0.05857 -0.17189 9.12529 R20 9.06192 -0.00060 -0.47219 0.06522 -0.40028 8.66164 R21 9.29398 0.00021 -0.22470 0.06130 -0.16793 9.12605 R22 7.49355 0.00068 -0.18958 0.04331 -0.15495 7.33860 R23 9.06331 -0.00073 -0.47268 0.06395 -0.40209 8.66122 R24 2.03500 -0.00016 -0.00001 -0.00026 -0.00027 2.03473 R25 2.48976 -0.00196 -0.00219 0.00016 -0.00392 2.48585 R26 2.84672 0.00089 0.00040 0.00272 0.00329 2.85001 R27 2.02637 0.00062 0.00015 0.00243 0.00531 2.03167 R28 2.03026 0.00022 -0.00159 0.00103 -0.00076 2.02950 R29 2.05516 -0.00014 -0.00297 0.00143 -0.00202 2.05314 R30 2.05129 -0.00084 -0.00263 0.00101 -0.00198 2.04931 A1 2.01511 -0.00006 -0.00092 0.00119 -0.00081 2.01430 A2 2.09215 -0.00041 -0.00180 -0.00048 -0.00337 2.08878 A3 2.17590 0.00047 0.00260 -0.00067 0.00419 2.18009 A4 1.91053 -0.00028 -0.00139 0.00065 -0.00021 1.91032 A5 1.91861 0.00012 0.00200 0.00007 0.00246 1.92107 A6 1.87544 -0.00003 0.00051 -0.00066 -0.00011 1.87533 A7 2.12794 -0.00027 -0.00049 -0.00168 -0.00199 2.12595 A8 2.12272 0.00043 0.00200 0.00344 0.00818 2.13090 A9 2.03252 -0.00016 -0.00151 -0.00175 -0.00620 2.02632 A10 2.09193 -0.00026 -0.00169 -0.00046 -0.00325 2.08868 A11 2.01483 0.00014 -0.00092 0.00147 -0.00054 2.01429 A12 2.17642 0.00012 0.00251 -0.00099 0.00378 2.18020 A13 2.12750 -0.00008 -0.00047 -0.00114 -0.00138 2.12612 A14 2.12327 0.00019 0.00194 0.00270 0.00735 2.13062 A15 2.03241 -0.00011 -0.00147 -0.00156 -0.00598 2.02643 A16 1.91017 -0.00015 -0.00104 0.00059 0.00007 1.91024 A17 1.91957 -0.00018 0.00140 -0.00059 0.00120 1.92077 A18 1.87538 0.00000 0.00048 -0.00069 -0.00016 1.87521 D1 1.13393 0.00017 -0.07795 0.01560 -0.06331 1.07062 D2 -3.09309 0.00004 -0.07699 0.01522 -0.06211 3.12798 D3 -2.01515 0.00064 -0.08332 0.02226 -0.06085 -2.07599 D4 0.04102 0.00052 -0.08236 0.02188 -0.05966 -0.01863 D5 -0.00550 0.00031 -0.00132 0.00452 0.00093 -0.00457 D6 3.13285 0.00034 -0.00055 0.00916 0.00963 -3.14070 D7 -3.13930 -0.00018 0.00424 -0.00243 -0.00164 -3.14094 D8 -0.00095 -0.00016 0.00502 0.00221 0.00707 0.00612 D9 -0.00127 0.00008 -0.00311 0.00102 -0.00438 -0.00564 D10 3.14036 -0.00008 -0.00332 0.00241 0.00011 3.14047 D11 -3.13833 -0.00029 0.00320 -0.00265 -0.00298 -3.14131 D12 0.00329 -0.00045 0.00299 -0.00126 0.00151 0.00480 D13 1.13667 0.00013 -0.07893 0.01374 -0.06615 1.07052 D14 -3.09007 -0.00006 -0.07815 0.01291 -0.06560 3.12752 D15 -2.00927 0.00049 -0.08501 0.01726 -0.06750 -2.07678 D16 0.04718 0.00029 -0.08423 0.01643 -0.06695 -0.01978 Item Value Threshold Converged? Maximum Force 0.001959 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.291417 0.001800 NO RMS Displacement 0.116136 0.001200 NO Predicted change in Energy=-6.632478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510313 -0.092537 -0.324075 2 1 0 -1.555545 -0.136021 -1.398986 3 6 0 -0.735096 1.069371 0.244534 4 1 0 -1.202283 2.000944 -0.062476 5 1 0 -0.756736 1.036452 1.328385 6 6 0 -2.106029 -1.022137 0.391023 7 1 0 -2.646058 -1.830638 -0.067587 8 1 0 -2.086290 -1.016186 1.464826 9 6 0 1.509535 -0.094741 0.323809 10 1 0 1.552778 -0.138978 1.398764 11 6 0 2.104624 -1.025200 -0.390707 12 1 0 2.643059 -1.834682 0.068313 13 1 0 2.085148 -1.019385 -1.464478 14 6 0 0.736966 1.068714 -0.245448 15 1 0 1.204958 1.999401 0.063147 16 1 0 0.761060 1.036471 -1.329146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076741 0.000000 3 C 1.508081 2.197104 0.000000 4 H 2.132130 2.545127 1.086438 0.000000 5 H 2.138485 3.074303 1.084566 1.750215 0.000000 6 C 1.315446 2.071803 2.505059 3.187700 2.633824 7 H 2.092056 2.415279 3.487012 4.094574 3.706546 8 H 2.094049 3.042663 2.768462 3.495310 2.449418 9 C 3.088567 3.516312 2.529785 3.448923 2.724841 10 H 3.514664 4.181996 2.833147 3.782175 2.592382 11 C 3.733908 3.899244 3.585354 4.494542 3.923399 12 H 4.521011 4.760955 4.458308 5.432843 4.624910 13 H 3.884186 3.746901 3.903511 4.679230 4.483620 14 C 2.530801 2.835074 1.551467 2.159448 2.170055 15 H 3.449470 3.783945 2.159089 2.410517 2.525142 16 H 2.728363 2.597359 2.171644 2.527721 3.060421 6 7 8 9 10 6 C 0.000000 7 H 1.075002 0.000000 8 H 1.074001 1.823448 0.000000 9 C 3.733214 4.520563 3.883418 0.000000 10 H 3.896458 4.758375 3.743885 1.076733 0.000000 11 C 4.282606 4.829298 4.583322 1.315453 2.071745 12 H 4.828894 5.290864 4.998692 2.092259 2.415413 13 H 4.583542 4.999374 5.097226 2.093864 3.042480 14 C 3.585998 4.459006 3.904180 1.508160 2.197158 15 H 4.494422 5.432920 4.678758 2.132169 2.545096 16 H 3.926455 4.628208 4.486322 2.138252 3.074084 11 12 13 14 15 11 C 0.000000 12 H 1.075115 0.000000 13 H 1.073963 1.823574 0.000000 14 C 2.505207 3.487312 2.768354 0.000000 15 H 3.188039 4.094918 3.495917 1.086473 0.000000 16 H 2.633689 3.706526 2.449095 1.084446 1.750074 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 1.474729 -0.082859 0.459275 2 1 0 1.422526 -0.125992 1.533885 3 6 0 0.754853 1.079316 -0.177463 4 1 0 1.192945 2.010715 0.170270 5 1 0 0.874414 1.046003 -1.254904 6 6 0 2.132095 -1.013069 -0.198736 7 1 0 2.627919 -1.821735 0.307077 8 1 0 2.209562 -1.007483 -1.269925 9 6 0 -1.474144 -0.083472 -0.459090 10 1 0 -1.420011 -0.128060 -1.533536 11 6 0 -2.132006 -1.013320 0.198949 12 1 0 -2.627229 -1.822639 -0.306651 13 1 0 -2.209726 -1.007140 1.270078 14 6 0 -0.755494 1.079718 0.177367 15 1 0 -1.193068 2.010578 -0.172567 16 1 0 -0.877527 1.047871 1.254454 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6110457 2.2423275 1.8106617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.1023990362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691577187 A.U. after 13 cycles Convg = 0.2163D-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 -0.000290371 -0.000078798 0.001038431 2 1 0.000187737 0.000096635 -0.000045097 3 6 -0.000064938 0.000069693 -0.000977547 4 1 -0.000195819 0.000065074 -0.000392686 5 1 0.000031962 0.000020603 0.000156606 6 6 -0.001825437 -0.001139559 -0.001024438 7 1 0.000770108 0.000812764 0.000360776 8 1 0.000557089 0.000216672 0.000341798 9 6 0.000363792 -0.000109432 -0.001045533 10 1 -0.000130111 0.000147264 0.000054147 11 6 0.001780682 -0.001197402 0.001053738 12 1 -0.000839597 0.000869261 -0.000392203 13 1 -0.000468812 0.000237792 -0.000376511 14 6 0.000136210 -0.000070981 0.001098141 15 1 0.000204330 0.000039551 0.000378643 16 1 -0.000216824 0.000020863 -0.000228267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825437 RMS 0.000653250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001043322 RMS 0.000400886 Search for a local minimum. Step number 22 out of a maximum of 74 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 20 21 22 DE= 1.07D-05 DEPred=-6.63D-05 R=-1.61D-01 Trust test=-1.61D-01 RLast= 7.16D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00022 0.00626 0.01739 0.01818 0.02090 Eigenvalues --- 0.02249 0.02290 0.02322 0.03079 0.03780 Eigenvalues --- 0.04452 0.04767 0.05266 0.08177 0.09607 Eigenvalues --- 0.10251 0.10744 0.11553 0.13895 0.14010 Eigenvalues --- 0.14114 0.14524 0.15289 0.16009 0.16017 Eigenvalues --- 0.17885 0.19298 0.27612 0.30739 0.31243 Eigenvalues --- 0.32511 0.33435 0.34388 0.35338 0.36290 Eigenvalues --- 0.36485 0.36646 0.42845 0.44998 0.48272 Eigenvalues --- 0.51682 0.746491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.53688773D-05. DIIS coeffs: 0.56821 0.41342 0.08238 -0.06396 -0.00006 Iteration 1 RMS(Cart)= 0.04637285 RMS(Int)= 0.00673788 Iteration 2 RMS(Cart)= 0.01903402 RMS(Int)= 0.00023785 Iteration 3 RMS(Cart)= 0.00022544 RMS(Int)= 0.00016242 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03475 0.00003 0.00015 -0.00018 -0.00003 2.03472 R2 2.84986 -0.00032 -0.00147 0.00120 -0.00056 2.84930 R3 2.48583 -0.00026 0.00148 -0.00094 0.00066 2.48649 R4 7.05606 -0.00005 0.01337 0.00896 0.02258 7.07864 R5 7.34005 -0.00037 0.08862 0.00729 0.09584 7.43589 R6 4.78252 0.00057 0.00432 0.00193 0.00663 4.78915 R7 2.05307 0.00009 0.00110 -0.00056 0.00081 2.05388 R8 2.04953 0.00048 0.00051 -0.00018 0.00025 2.04979 R9 4.78060 0.00074 0.00586 0.00357 0.00980 4.79040 R10 2.93185 -0.00014 -0.00196 -0.00012 -0.00214 2.92971 R11 4.08009 0.00022 -0.00489 0.00027 -0.00498 4.07511 R12 4.10381 -0.00062 -0.00385 -0.00111 -0.00486 4.09895 R13 4.08077 0.00022 -0.00723 0.00139 -0.00620 4.07456 R14 4.10081 -0.00044 0.00006 -0.00035 -0.00019 4.10062 R15 2.03146 -0.00094 -0.00236 -0.00036 -0.00260 2.02886 R16 2.02957 0.00024 0.00027 -0.00007 0.00022 2.02978 R17 7.05475 0.00001 0.01465 0.00895 0.02383 7.07859 R18 8.09295 0.00058 0.13303 0.01528 0.14823 8.24119 R19 9.12529 -0.00034 0.10323 0.01902 0.12207 9.24736 R20 8.66164 0.00053 0.22799 0.01232 0.24034 8.90197 R21 9.12605 -0.00036 0.10226 0.01892 0.12097 9.24702 R22 7.33860 -0.00035 0.09008 0.00705 0.09707 7.43567 R23 8.66122 0.00054 0.22847 0.01209 0.24058 8.90180 R24 2.03473 0.00004 0.00012 -0.00013 -0.00002 2.03471 R25 2.48585 -0.00022 0.00168 -0.00113 0.00066 2.48651 R26 2.85001 -0.00043 -0.00154 0.00117 -0.00066 2.84935 R27 2.03167 -0.00104 -0.00249 -0.00043 -0.00281 2.02887 R28 2.02950 0.00028 0.00035 -0.00007 0.00028 2.02978 R29 2.05314 0.00007 0.00094 -0.00046 0.00074 2.05387 R30 2.04931 0.00068 0.00083 -0.00022 0.00054 2.04985 A1 2.01430 -0.00048 0.00024 -0.00029 -0.00003 2.01427 A2 2.08878 -0.00011 0.00144 -0.00024 0.00121 2.08999 A3 2.18009 0.00059 -0.00167 0.00054 -0.00117 2.17892 A4 1.91032 -0.00035 0.00001 -0.00137 -0.00164 1.90868 A5 1.92107 -0.00016 -0.00119 -0.00057 -0.00169 1.91937 A6 1.87533 0.00020 0.00003 0.00002 0.00003 1.87536 A7 2.12595 0.00031 0.00072 0.00047 0.00128 2.12722 A8 2.13090 -0.00066 -0.00361 0.00020 -0.00342 2.12748 A9 2.02632 0.00035 0.00289 -0.00065 0.00216 2.02848 A10 2.08868 -0.00012 0.00151 -0.00035 0.00118 2.08986 A11 2.01429 -0.00052 0.00027 -0.00042 -0.00013 2.01416 A12 2.18020 0.00064 -0.00177 0.00078 -0.00104 2.17917 A13 2.12612 0.00026 0.00055 0.00045 0.00107 2.12719 A14 2.13062 -0.00059 -0.00342 0.00030 -0.00312 2.12751 A15 2.02643 0.00033 0.00287 -0.00075 0.00205 2.02848 A16 1.91024 -0.00038 0.00003 -0.00141 -0.00166 1.90858 A17 1.92077 -0.00007 -0.00092 -0.00040 -0.00126 1.91951 A18 1.87521 0.00020 -0.00001 0.00021 0.00018 1.87540 D1 1.07062 -0.00020 0.03646 0.00115 0.03773 1.10835 D2 3.12798 -0.00026 0.03580 0.00001 0.03578 -3.11942 D3 -2.07599 -0.00030 0.03630 0.00350 0.04009 -2.03591 D4 -0.01863 -0.00036 0.03564 0.00236 0.03814 0.01951 D5 -0.00457 -0.00011 0.00017 -0.00015 -0.00001 -0.00458 D6 -3.14070 -0.00051 -0.00351 -0.00245 -0.00584 3.13664 D7 -3.14094 -0.00001 0.00034 -0.00259 -0.00246 3.13979 D8 0.00612 -0.00040 -0.00334 -0.00488 -0.00829 -0.00218 D9 -0.00564 -0.00006 0.00144 0.00022 0.00163 -0.00401 D10 3.14047 -0.00040 -0.00110 -0.00189 -0.00288 3.13759 D11 -3.14131 0.00001 0.00039 -0.00207 -0.00188 3.14000 D12 0.00480 -0.00033 -0.00214 -0.00418 -0.00639 -0.00158 D13 1.07052 -0.00020 0.03735 0.00086 0.03833 1.10884 D14 3.12752 -0.00022 0.03681 0.00003 0.03681 -3.11885 D15 -2.07678 -0.00026 0.03836 0.00307 0.04170 -2.03507 D16 -0.01978 -0.00028 0.03782 0.00224 0.04019 0.02042 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.156203 0.001800 NO RMS Displacement 0.063080 0.001200 NO Predicted change in Energy=-6.044862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499477 -0.118593 -0.311288 2 1 0 -1.495105 -0.218680 -1.383344 3 6 0 -0.739316 1.065222 0.231072 4 1 0 -1.206313 1.983121 -0.116285 5 1 0 -0.782479 1.068265 1.314908 6 6 0 -2.139575 -1.002056 0.424297 7 1 0 -2.668079 -1.827888 -0.013146 8 1 0 -2.162655 -0.938066 1.496257 9 6 0 1.499451 -0.121188 0.311257 10 1 0 1.495632 -0.221102 1.383329 11 6 0 2.138081 -1.005616 -0.424456 12 1 0 2.665402 -1.832248 0.012913 13 1 0 2.161373 -0.941479 -1.496400 14 6 0 0.740672 1.063759 -0.230633 15 1 0 1.209673 1.980915 0.115974 16 1 0 0.782492 1.066484 -1.314556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076727 0.000000 3 C 1.507785 2.196806 0.000000 4 H 2.131003 2.556710 1.086868 0.000000 5 H 2.137108 3.073211 1.084700 1.750688 0.000000 6 C 1.315795 2.072820 2.504336 3.174033 2.630803 7 H 2.091939 2.417201 3.485664 4.083037 3.702285 8 H 2.092501 3.042242 2.764010 3.471054 2.441953 9 C 3.062864 3.442171 2.534970 3.454282 2.762122 10 H 3.442806 4.074186 2.824414 3.795780 2.618576 11 C 3.745858 3.839111 3.605205 4.495831 3.981965 12 H 4.515301 4.675784 4.476051 5.437271 4.689995 13 H 3.934903 3.728948 3.927468 4.668974 4.539691 14 C 2.534310 2.823488 1.550334 2.156166 2.169955 15 H 3.453980 3.794995 2.156455 2.427125 2.497808 16 H 2.760134 2.616070 2.169071 2.496282 3.059938 6 7 8 9 10 6 C 0.000000 7 H 1.073626 0.000000 8 H 1.074116 1.823605 0.000000 9 C 3.745826 4.515126 3.934785 0.000000 10 H 3.839838 4.676366 3.729592 1.076724 0.000000 11 C 4.361048 4.893310 4.710630 1.315803 2.072750 12 H 4.893492 5.333547 5.129328 2.091933 2.417064 13 H 4.710722 5.129266 5.258634 2.092521 3.042202 14 C 3.604489 4.475322 3.926673 1.507810 2.196749 15 H 4.495624 5.436967 4.668857 2.130948 2.556724 16 H 3.980068 4.688017 4.537927 2.137256 3.073277 11 12 13 14 15 11 C 0.000000 12 H 1.073629 0.000000 13 H 1.074113 1.823606 0.000000 14 C 2.504523 3.485794 2.764333 0.000000 15 H 3.173858 4.082889 3.470716 1.086864 0.000000 16 H 2.631254 3.702725 2.442600 1.084733 1.750738 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 -1.457597 -0.107211 -0.469443 2 1 0 -1.338812 -0.207413 -1.534895 3 6 0 -0.760737 1.077395 0.150648 4 1 0 -1.188888 1.994806 -0.244732 5 1 0 -0.919257 1.080517 1.223697 6 6 0 -2.171664 -0.991207 0.193863 7 1 0 -2.649717 -1.817596 -0.297278 8 1 0 -2.309007 -0.927120 1.257233 9 6 0 1.457826 -0.106852 0.469411 10 1 0 1.339779 -0.206650 1.534981 11 6 0 2.172119 -0.990748 -0.193803 12 1 0 2.650563 -1.816824 0.297490 13 1 0 2.309548 -0.926708 -1.257161 14 6 0 0.760054 1.077304 -0.150571 15 1 0 1.188545 1.994949 0.243885 16 1 0 0.917242 1.079948 -1.223852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7093504 2.2055361 1.7939195 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.9210497201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691660282 A.U. after 13 cycles Convg = 0.2146D-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 -0.000280435 -0.000428208 0.000545177 2 1 -0.000028808 0.000059844 -0.000029170 3 6 -0.000119068 0.000243356 -0.000283458 4 1 -0.000066839 0.000020549 -0.000051694 5 1 0.000095040 -0.000010272 0.000149192 6 6 -0.000465584 -0.000178005 -0.000669909 7 1 0.000216343 0.000160462 -0.000015121 8 1 0.000112504 0.000093896 0.000340273 9 6 0.000227662 -0.000425075 -0.000500012 10 1 -0.000001377 0.000041003 0.000034517 11 6 0.000470629 -0.000139176 0.000656944 12 1 -0.000202997 0.000174666 0.000015683 13 1 -0.000146751 0.000072904 -0.000345749 14 6 0.000139573 0.000295737 0.000228750 15 1 0.000046899 0.000030675 0.000058585 16 1 0.000003210 -0.000012356 -0.000134006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669909 RMS 0.000259190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000338594 RMS 0.000135485 Search for a local minimum. Step number 23 out of a maximum of 74 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 20 21 22 23 DE= -8.31D-05 DEPred=-6.04D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 4.46D-01 DXNew= 2.5227D+00 1.3391D+00 Trust test= 1.37D+00 RLast= 4.46D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00016 0.00605 0.01741 0.01824 0.02097 Eigenvalues --- 0.02225 0.02292 0.02324 0.03185 0.03727 Eigenvalues --- 0.04400 0.04782 0.05154 0.08206 0.09651 Eigenvalues --- 0.10283 0.10579 0.11406 0.13782 0.13962 Eigenvalues --- 0.14118 0.14179 0.15146 0.15993 0.16009 Eigenvalues --- 0.17889 0.19612 0.27549 0.30119 0.31028 Eigenvalues --- 0.32684 0.33362 0.34062 0.35111 0.36326 Eigenvalues --- 0.36484 0.36679 0.43000 0.44651 0.47877 Eigenvalues --- 0.51199 0.711481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.88819182D-06. DIIS coeffs: 1.23849 -0.11549 -0.05296 0.00273 -0.07278 Iteration 1 RMS(Cart)= 0.02501571 RMS(Int)= 0.00039656 Iteration 2 RMS(Cart)= 0.00052832 RMS(Int)= 0.00031681 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031681 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03472 0.00002 -0.00005 0.00012 0.00007 2.03479 R2 2.84930 0.00011 0.00014 0.00059 0.00050 2.84980 R3 2.48649 -0.00025 -0.00013 0.00007 0.00022 2.48672 R4 7.07864 0.00011 0.02012 0.00795 0.02720 7.10585 R5 7.43589 0.00009 0.04992 0.01003 0.06086 7.49675 R6 4.78915 0.00022 0.00214 0.00051 0.00320 4.79235 R7 2.05388 0.00002 0.00011 0.00009 0.00042 2.05431 R8 2.04979 0.00022 -0.00003 0.00045 0.00042 2.05021 R9 4.79040 0.00012 0.00063 0.00112 0.00229 4.79269 R10 2.92971 -0.00003 -0.00122 0.00074 -0.00054 2.92917 R11 4.07511 0.00004 -0.00197 0.00073 -0.00153 4.07358 R12 4.09895 0.00001 -0.00026 0.00070 0.00042 4.09937 R13 4.07456 0.00006 -0.00239 0.00181 -0.00088 4.07368 R14 4.10062 -0.00010 -0.00123 0.00022 -0.00101 4.09961 R15 2.02886 -0.00017 0.00001 -0.00054 -0.00066 2.02820 R16 2.02978 0.00032 -0.00012 0.00063 0.00049 2.03027 R17 7.07859 0.00010 0.02003 0.00773 0.02688 7.10546 R18 8.24119 0.00008 0.07030 0.01363 0.08427 8.32546 R19 9.24736 -0.00012 0.06519 0.01276 0.07818 9.32554 R20 8.90197 0.00001 0.10610 0.01510 0.12057 9.02254 R21 9.24702 -0.00010 0.06557 0.01284 0.07865 9.32566 R22 7.43567 0.00008 0.04957 0.00978 0.06024 7.49591 R23 8.90180 0.00000 0.10574 0.01508 0.12021 9.02201 R24 2.03471 0.00003 -0.00005 0.00014 0.00009 2.03480 R25 2.48651 -0.00028 -0.00019 0.00017 0.00024 2.48674 R26 2.84935 0.00014 0.00017 0.00053 0.00046 2.84980 R27 2.02887 -0.00016 0.00001 -0.00054 -0.00066 2.02820 R28 2.02978 0.00031 -0.00011 0.00063 0.00051 2.03029 R29 2.05387 0.00004 0.00010 0.00012 0.00043 2.05431 R30 2.04985 0.00013 -0.00009 0.00044 0.00036 2.05021 A1 2.01427 -0.00021 0.00004 -0.00056 -0.00037 2.01390 A2 2.08999 -0.00013 -0.00019 -0.00001 -0.00004 2.08995 A3 2.17892 0.00034 0.00017 0.00057 0.00041 2.17934 A4 1.90868 -0.00006 -0.00040 -0.00022 -0.00087 1.90781 A5 1.91937 0.00004 -0.00026 0.00017 -0.00010 1.91927 A6 1.87536 0.00004 -0.00019 0.00021 0.00001 1.87536 A7 2.12722 0.00002 -0.00018 0.00019 0.00009 2.12732 A8 2.12748 -0.00020 0.00028 -0.00074 -0.00082 2.12666 A9 2.02848 0.00018 -0.00010 0.00055 0.00072 2.02921 A10 2.08986 -0.00009 -0.00019 0.00012 0.00009 2.08995 A11 2.01416 -0.00017 0.00002 -0.00052 -0.00033 2.01382 A12 2.17917 0.00026 0.00019 0.00040 0.00025 2.17942 A13 2.12719 0.00003 -0.00019 0.00021 0.00010 2.12729 A14 2.12751 -0.00022 0.00027 -0.00071 -0.00079 2.12671 A15 2.02848 0.00019 -0.00008 0.00050 0.00069 2.02918 A16 1.90858 -0.00005 -0.00040 -0.00019 -0.00081 1.90777 A17 1.91951 0.00001 -0.00033 0.00015 -0.00020 1.91932 A18 1.87540 0.00004 -0.00020 0.00020 -0.00001 1.87539 D1 1.10835 -0.00006 0.01750 0.00255 0.02019 1.12854 D2 -3.11942 -0.00003 0.01687 0.00278 0.01962 -3.09980 D3 -2.03591 0.00003 0.01980 0.00422 0.02421 -2.01170 D4 0.01951 0.00007 0.01917 0.00445 0.02365 0.04315 D5 -0.00458 0.00006 0.00019 0.00245 0.00281 -0.00177 D6 3.13664 -0.00005 0.00032 0.00124 0.00149 3.13813 D7 3.13979 -0.00003 -0.00220 0.00072 -0.00138 3.13841 D8 -0.00218 -0.00015 -0.00207 -0.00049 -0.00270 -0.00487 D9 -0.00401 0.00003 -0.00019 0.00237 0.00236 -0.00166 D10 3.13759 -0.00010 -0.00015 0.00097 0.00074 3.13833 D11 3.14000 -0.00006 -0.00262 0.00105 -0.00146 3.13854 D12 -0.00158 -0.00019 -0.00258 -0.00036 -0.00307 -0.00465 D13 1.10884 -0.00007 0.01731 0.00252 0.01996 1.12880 D14 -3.11885 -0.00004 0.01664 0.00274 0.01935 -3.09950 D15 -2.03507 0.00002 0.01965 0.00379 0.02362 -2.01145 D16 0.02042 0.00004 0.01898 0.00402 0.02302 0.04343 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.075055 0.001800 NO RMS Displacement 0.025366 0.001200 NO Predicted change in Energy=-3.470740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498017 -0.128645 -0.304295 2 1 0 -1.475653 -0.248545 -1.374128 3 6 0 -0.739654 1.060757 0.229012 4 1 0 -1.207858 1.974849 -0.127347 5 1 0 -0.784822 1.073264 1.312922 6 6 0 -2.160015 -0.992186 0.435762 7 1 0 -2.686735 -1.821939 0.004487 8 1 0 -2.202099 -0.906724 1.505905 9 6 0 1.497750 -0.131124 0.304242 10 1 0 1.475068 -0.251053 1.374074 11 6 0 2.158559 -0.995624 -0.435784 12 1 0 2.683888 -1.826241 -0.004473 13 1 0 2.201091 -0.910106 -1.505912 14 6 0 0.741186 1.059463 -0.228989 15 1 0 1.210900 1.972794 0.127328 16 1 0 0.786189 1.071910 -1.312907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076764 0.000000 3 C 1.508048 2.196822 0.000000 4 H 2.130772 2.563134 1.087093 0.000000 5 H 2.137434 3.073217 1.084923 1.751054 0.000000 6 C 1.315913 2.072934 2.504945 3.166542 2.631853 7 H 2.091803 2.417202 3.485897 4.076770 3.702901 8 H 2.092357 3.042288 2.764088 3.458249 2.442594 9 C 3.056950 3.416408 2.536181 3.455677 2.770942 10 H 3.416305 4.032292 2.817269 3.795655 2.620049 11 C 3.760252 3.827025 3.615286 4.500178 4.000220 12 H 4.523280 4.654768 4.484408 5.441422 4.708993 13 H 3.967111 3.738112 3.942365 4.673793 4.560182 14 C 2.536002 2.817198 1.550049 2.155699 2.169420 15 H 3.455515 3.795562 2.155647 2.432130 2.489517 16 H 2.770601 2.619786 2.169293 2.489392 3.059911 6 7 8 9 10 6 C 0.000000 7 H 1.073276 0.000000 8 H 1.074375 1.823938 0.000000 9 C 3.760050 4.523121 3.966665 0.000000 10 H 3.826688 4.654466 3.737491 1.076772 0.000000 11 C 4.405643 4.934928 4.774243 1.315928 2.072953 12 H 4.934861 5.370633 5.196116 2.091806 2.417200 13 H 4.774524 5.196498 5.334710 2.092405 3.042332 14 C 3.614987 4.484154 3.941912 1.508051 2.196781 15 H 4.499924 5.441200 4.673399 2.130740 2.563134 16 H 3.999807 4.708619 4.559666 2.137470 3.073215 11 12 13 14 15 11 C 0.000000 12 H 1.073278 0.000000 13 H 1.074382 1.823929 0.000000 14 C 2.505013 3.485941 2.764246 0.000000 15 H 3.166490 4.076731 3.458188 1.087092 0.000000 16 H 2.632003 3.703046 2.442865 1.084923 1.751071 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 1.454051 -0.116084 0.471182 2 1 0 1.311145 -0.235940 1.531668 3 6 0 0.761636 1.073949 -0.144117 4 1 0 1.187464 1.987651 0.262811 5 1 0 0.928698 1.086393 -1.216028 6 6 0 2.194515 -0.980203 -0.189606 7 1 0 2.668566 -1.810392 0.298228 8 1 0 2.357020 -0.894800 -1.248181 9 6 0 -1.454037 -0.116035 -0.471137 10 1 0 -1.311017 -0.236008 -1.531604 11 6 0 -2.194776 -0.979958 0.189628 12 1 0 -2.668845 -1.810139 -0.298207 13 1 0 -2.357581 -0.894380 1.248150 14 6 0 -0.761390 1.073921 0.144057 15 1 0 -1.187177 1.987643 -0.262866 16 1 0 -0.928266 1.086432 1.215996 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7713141 2.1810692 1.7819997 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7552856630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691661934 A.U. after 13 cycles Convg = 0.2155D-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 -0.000362841 -0.000318695 0.000339563 2 1 0.000031537 -0.000010159 0.000008422 3 6 -0.000163081 0.000256500 -0.000096460 4 1 0.000021871 -0.000039676 0.000048970 5 1 0.000007451 -0.000030844 0.000011366 6 6 0.000007164 0.000103888 -0.000373740 7 1 0.000022601 0.000023422 -0.000090667 8 1 0.000074595 -0.000008226 0.000178144 9 6 0.000339895 -0.000334786 -0.000332987 10 1 -0.000032236 -0.000017579 -0.000014555 11 6 -0.000010649 0.000122344 0.000379277 12 1 -0.000017643 0.000029075 0.000092099 13 1 -0.000087501 -0.000009819 -0.000173593 14 6 0.000173688 0.000301843 0.000090710 15 1 -0.000012982 -0.000036131 -0.000055296 16 1 0.000008130 -0.000031157 -0.000011253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379277 RMS 0.000166824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000261022 RMS 0.000088936 Search for a local minimum. Step number 24 out of a maximum of 74 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 21 23 24 DE= -1.65D-06 DEPred=-3.47D-06 R= 4.76D-01 Trust test= 4.76D-01 RLast= 2.47D-01 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00023 0.00560 0.01743 0.01817 0.02101 Eigenvalues --- 0.02290 0.02310 0.02325 0.03188 0.03678 Eigenvalues --- 0.04405 0.04790 0.05002 0.08122 0.09665 Eigenvalues --- 0.10210 0.10399 0.11327 0.13679 0.14054 Eigenvalues --- 0.14081 0.14124 0.15113 0.15847 0.16009 Eigenvalues --- 0.17891 0.19704 0.27590 0.27966 0.30958 Eigenvalues --- 0.32692 0.33268 0.33939 0.35067 0.36332 Eigenvalues --- 0.36485 0.36687 0.41942 0.44520 0.45222 Eigenvalues --- 0.49531 0.655411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.29676666D-06. DIIS coeffs: 0.77499 0.55306 -0.11760 -0.20435 -0.00611 Iteration 1 RMS(Cart)= 0.01083647 RMS(Int)= 0.00008577 Iteration 2 RMS(Cart)= 0.00008502 RMS(Int)= 0.00006675 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006675 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03479 -0.00001 -0.00010 0.00013 0.00003 2.03482 R2 2.84980 0.00009 0.00036 0.00021 0.00060 2.85040 R3 2.48672 -0.00024 -0.00050 -0.00003 -0.00052 2.48620 R4 7.10585 0.00011 -0.00093 0.00381 0.00266 7.10851 R5 7.49675 0.00014 -0.01254 -0.00007 -0.01243 7.48433 R6 4.79235 0.00011 0.00016 0.00085 0.00099 4.79334 R7 2.05431 -0.00005 -0.00034 0.00004 -0.00033 2.05398 R8 2.05021 0.00000 -0.00022 0.00018 -0.00002 2.05019 R9 4.79269 0.00007 -0.00032 0.00149 0.00116 4.79385 R10 2.92917 0.00003 0.00012 0.00076 0.00089 2.93005 R11 4.07358 0.00000 0.00040 0.00049 0.00094 4.07452 R12 4.09937 0.00004 0.00064 -0.00072 -0.00012 4.09925 R13 4.07368 -0.00001 0.00126 -0.00077 0.00054 4.07422 R14 4.09961 0.00002 -0.00062 0.00121 0.00057 4.10018 R15 2.02820 0.00003 0.00036 -0.00037 -0.00006 2.02814 R16 2.03027 0.00018 -0.00016 0.00041 0.00024 2.03051 R17 7.10546 0.00011 -0.00134 0.00452 0.00296 7.10842 R18 8.32546 -0.00004 -0.01690 0.00072 -0.01611 8.30935 R19 9.32554 -0.00004 -0.01209 0.00109 -0.01091 9.31463 R20 9.02254 -0.00012 -0.03015 -0.00412 -0.03438 8.98816 R21 9.32566 -0.00004 -0.01177 0.00062 -0.01106 9.31461 R22 7.49591 0.00015 -0.01303 0.00067 -0.01218 7.48373 R23 9.02201 -0.00013 -0.03036 -0.00388 -0.03436 8.98766 R24 2.03480 -0.00001 -0.00008 0.00011 0.00003 2.03483 R25 2.48674 -0.00026 -0.00065 0.00017 -0.00047 2.48627 R26 2.84980 0.00011 0.00038 0.00017 0.00059 2.85039 R27 2.02820 0.00003 0.00036 -0.00039 -0.00008 2.02812 R28 2.03029 0.00018 -0.00019 0.00044 0.00025 2.03053 R29 2.05431 -0.00005 -0.00027 -0.00003 -0.00034 2.05396 R30 2.05021 -0.00002 -0.00032 0.00032 0.00003 2.05024 A1 2.01390 -0.00010 -0.00008 -0.00056 -0.00062 2.01328 A2 2.08995 -0.00008 -0.00031 -0.00002 -0.00030 2.08965 A3 2.17934 0.00018 0.00039 0.00059 0.00092 2.18026 A4 1.90781 0.00003 -0.00038 0.00033 -0.00002 1.90780 A5 1.91927 -0.00003 -0.00002 0.00017 0.00013 1.91941 A6 1.87536 0.00000 -0.00003 0.00022 0.00019 1.87556 A7 2.12732 -0.00006 -0.00003 -0.00018 -0.00022 2.12710 A8 2.12666 -0.00003 0.00079 -0.00067 0.00005 2.12672 A9 2.02921 0.00010 -0.00077 0.00086 0.00016 2.02937 A10 2.08995 -0.00008 -0.00033 0.00000 -0.00030 2.08965 A11 2.01382 -0.00008 -0.00008 -0.00056 -0.00061 2.01321 A12 2.17942 0.00016 0.00041 0.00056 0.00091 2.18033 A13 2.12729 -0.00006 0.00002 -0.00029 -0.00027 2.12702 A14 2.12671 -0.00004 0.00073 -0.00052 0.00014 2.12685 A15 2.02918 0.00010 -0.00075 0.00081 0.00013 2.02931 A16 1.90777 0.00003 -0.00035 0.00031 -0.00001 1.90776 A17 1.91932 -0.00003 -0.00010 0.00034 0.00022 1.91954 A18 1.87539 0.00000 0.00002 0.00019 0.00021 1.87560 D1 1.12854 0.00001 -0.00509 -0.00107 -0.00617 1.12237 D2 -3.09980 0.00001 -0.00536 -0.00051 -0.00587 -3.10566 D3 -2.01170 0.00006 -0.00468 -0.00188 -0.00660 -2.01830 D4 0.04315 0.00006 -0.00495 -0.00131 -0.00629 0.03686 D5 -0.00177 0.00000 -0.00048 0.00005 -0.00039 -0.00215 D6 3.13813 -0.00004 -0.00024 -0.00126 -0.00154 3.13659 D7 3.13841 -0.00005 -0.00091 0.00089 0.00006 3.13847 D8 -0.00487 -0.00010 -0.00067 -0.00042 -0.00109 -0.00596 D9 -0.00166 -0.00001 -0.00088 0.00070 -0.00015 -0.00180 D10 3.13833 -0.00005 -0.00097 -0.00004 -0.00106 3.13727 D11 3.13854 -0.00006 -0.00097 0.00096 0.00007 3.13861 D12 -0.00465 -0.00011 -0.00106 0.00022 -0.00084 -0.00550 D13 1.12880 0.00001 -0.00541 -0.00074 -0.00616 1.12264 D14 -3.09950 0.00001 -0.00566 -0.00012 -0.00578 -3.10528 D15 -2.01145 0.00006 -0.00533 -0.00099 -0.00637 -2.01782 D16 0.04343 0.00006 -0.00558 -0.00038 -0.00599 0.03744 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.027151 0.001800 NO RMS Displacement 0.010778 0.001200 NO Predicted change in Energy=-3.934290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501217 -0.124263 -0.306410 2 1 0 -1.486694 -0.234317 -1.377453 3 6 0 -0.739182 1.061150 0.231435 4 1 0 -1.206821 1.977827 -0.118434 5 1 0 -0.780876 1.067643 1.315527 6 6 0 -2.156845 -0.995250 0.430096 7 1 0 -2.686086 -1.821155 -0.005380 8 1 0 -2.190116 -0.920756 1.501495 9 6 0 1.501044 -0.126744 0.306415 10 1 0 1.486649 -0.236685 1.377479 11 6 0 2.155293 -0.998730 -0.430208 12 1 0 2.683213 -1.825478 0.005251 13 1 0 2.188979 -0.924146 -1.501599 14 6 0 0.740702 1.059841 -0.231218 15 1 0 1.210079 1.975768 0.118266 16 1 0 0.781657 1.066145 -1.315365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076780 0.000000 3 C 1.508368 2.196708 0.000000 4 H 2.130912 2.560672 1.086918 0.000000 5 H 2.137805 3.073340 1.084914 1.751031 0.000000 6 C 1.315640 2.072524 2.505597 3.169009 2.633023 7 H 2.091406 2.416439 3.486287 4.078391 3.704022 8 H 2.092249 3.042095 2.765179 3.463066 2.444233 9 C 3.064169 3.431262 2.536795 3.455756 2.766230 10 H 3.431539 4.053446 2.819950 3.794285 2.616636 11 C 3.761659 3.840009 3.613705 4.501211 3.992315 12 H 4.527771 4.672449 4.482919 5.441763 4.699669 13 H 3.960535 3.741904 3.939408 4.676115 4.552304 14 C 2.536524 2.819573 1.550518 2.155983 2.169720 15 H 3.455662 3.793973 2.156143 2.428464 2.494399 16 H 2.765244 2.615430 2.169232 2.493562 3.059920 6 7 8 9 10 6 C 0.000000 7 H 1.073245 0.000000 8 H 1.074501 1.824110 0.000000 9 C 3.761616 4.527726 3.960219 0.000000 10 H 3.840313 4.672747 3.741916 1.076788 0.000000 11 C 4.397121 4.929078 4.756063 1.315680 2.072565 12 H 4.929090 5.369311 5.177509 2.091391 2.416410 13 H 4.756332 5.177794 5.309902 2.092372 3.042197 14 C 3.613380 4.482635 3.938878 1.508362 2.196662 15 H 4.501151 5.441692 4.675949 2.130873 2.560675 16 H 3.991338 4.698703 4.551255 2.137914 3.073401 11 12 13 14 15 11 C 0.000000 12 H 1.073236 0.000000 13 H 1.074513 1.824078 0.000000 14 C 2.505670 3.486306 2.765426 0.000000 15 H 3.168894 4.078279 3.462905 1.086911 0.000000 16 H 2.633266 3.704244 2.444688 1.084939 1.751073 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 -1.458330 -0.112123 -0.469514 2 1 0 -1.326103 -0.222228 -1.532457 3 6 0 -0.761029 1.073981 0.148632 4 1 0 -1.188172 1.990232 -0.250648 5 1 0 -0.921608 1.080503 1.221576 6 6 0 -2.190178 -0.983635 0.190618 7 1 0 -2.667652 -1.810024 -0.300253 8 1 0 -2.341048 -0.909107 1.251861 9 6 0 1.458405 -0.111966 0.469521 10 1 0 1.326491 -0.221856 1.532533 11 6 0 2.190385 -0.983427 -0.190610 12 1 0 2.667962 -1.809691 0.300352 13 1 0 2.341540 -0.908877 -1.251823 14 6 0 0.760735 1.073929 -0.148594 15 1 0 1.188080 1.990282 0.250213 16 1 0 0.920574 1.080204 -1.221675 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7569340 2.1833239 1.7827076 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7361181724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691666274 A.U. after 13 cycles Convg = 0.2086D-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 -0.000044711 0.000033632 0.000125600 2 1 -0.000001135 0.000017416 -0.000012145 3 6 -0.000021552 -0.000014596 -0.000062159 4 1 -0.000043794 0.000017476 -0.000007903 5 1 -0.000006243 -0.000003239 0.000016950 6 6 -0.000045284 -0.000069064 -0.000026705 7 1 0.000009469 -0.000009042 -0.000071963 8 1 0.000006261 0.000014334 0.000076357 9 6 0.000047680 0.000008453 -0.000148435 10 1 -0.000014469 -0.000001249 0.000004395 11 6 0.000041031 -0.000024503 0.000053621 12 1 0.000003151 -0.000010231 0.000076236 13 1 -0.000040104 0.000010019 -0.000066784 14 6 0.000013672 0.000010903 0.000033194 15 1 0.000031696 0.000026787 0.000011816 16 1 0.000064333 -0.000007097 -0.000002073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148435 RMS 0.000044442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000111978 RMS 0.000038420 Search for a local minimum. Step number 25 out of a maximum of 74 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 21 23 24 25 DE= -4.34D-06 DEPred=-3.93D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 5.92D-02 DXNew= 2.5227D+00 1.7748D-01 Trust test= 1.10D+00 RLast= 5.92D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00024 0.00506 0.01743 0.01778 0.02100 Eigenvalues --- 0.02295 0.02325 0.02355 0.03302 0.03851 Eigenvalues --- 0.04404 0.04798 0.04830 0.08166 0.09676 Eigenvalues --- 0.10346 0.10440 0.11259 0.13721 0.14085 Eigenvalues --- 0.14109 0.14227 0.14924 0.15713 0.16009 Eigenvalues --- 0.17982 0.19647 0.25402 0.29021 0.30969 Eigenvalues --- 0.32705 0.33516 0.33968 0.35095 0.36330 Eigenvalues --- 0.36486 0.36809 0.40269 0.44504 0.44787 Eigenvalues --- 0.49298 0.668751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.32430697D-07. DIIS coeffs: 1.18082 -0.20277 0.09439 -0.02564 -0.04679 Iteration 1 RMS(Cart)= 0.00411929 RMS(Int)= 0.00002031 Iteration 2 RMS(Cart)= 0.00001290 RMS(Int)= 0.00001873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001873 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03482 0.00001 -0.00001 0.00006 0.00005 2.03487 R2 2.85040 -0.00003 0.00020 -0.00014 0.00007 2.85047 R3 2.48620 0.00004 -0.00020 0.00024 0.00005 2.48625 R4 7.10851 0.00004 0.00091 -0.00029 0.00056 7.10907 R5 7.48433 0.00005 -0.00365 -0.00146 -0.00505 7.47927 R6 4.79334 0.00002 0.00031 0.00043 0.00074 4.79407 R7 2.05398 0.00000 -0.00013 0.00013 0.00000 2.05397 R8 2.05019 0.00003 -0.00004 0.00009 0.00006 2.05025 R9 4.79385 -0.00002 0.00019 -0.00002 0.00017 4.79402 R10 2.93005 0.00000 0.00018 0.00026 0.00045 2.93050 R11 4.07452 0.00003 0.00022 0.00015 0.00039 4.07491 R12 4.09925 0.00004 0.00016 0.00095 0.00111 4.10036 R13 4.07422 0.00004 0.00039 0.00052 0.00092 4.07514 R14 4.10018 -0.00002 -0.00008 0.00001 -0.00008 4.10009 R15 2.02814 0.00005 0.00005 0.00003 0.00006 2.02820 R16 2.03051 0.00007 0.00002 0.00008 0.00010 2.03062 R17 7.10842 0.00002 0.00085 -0.00057 0.00022 7.10865 R18 8.30935 0.00000 -0.00474 -0.00257 -0.00729 8.30206 R19 9.31463 -0.00004 -0.00289 -0.00313 -0.00599 9.30864 R20 8.98816 -0.00001 -0.01018 -0.00381 -0.01402 8.97414 R21 9.31461 -0.00002 -0.00282 -0.00294 -0.00573 9.30887 R22 7.48373 0.00006 -0.00374 -0.00157 -0.00526 7.47847 R23 8.98766 -0.00002 -0.01024 -0.00372 -0.01399 8.97367 R24 2.03483 0.00000 -0.00001 0.00004 0.00003 2.03487 R25 2.48627 -0.00002 -0.00023 0.00018 -0.00004 2.48624 R26 2.85039 -0.00001 0.00020 -0.00014 0.00007 2.85047 R27 2.02812 0.00006 0.00005 0.00006 0.00009 2.02821 R28 2.03053 0.00006 0.00002 0.00006 0.00008 2.03061 R29 2.05396 0.00002 -0.00011 0.00014 0.00002 2.05398 R30 2.05024 -0.00003 -0.00006 0.00004 -0.00001 2.05023 A1 2.01328 -0.00007 -0.00014 -0.00026 -0.00040 2.01288 A2 2.08965 -0.00004 -0.00012 -0.00005 -0.00017 2.08948 A3 2.18026 0.00011 0.00027 0.00031 0.00057 2.18082 A4 1.90780 -0.00001 -0.00011 -0.00018 -0.00028 1.90752 A5 1.91941 -0.00002 0.00002 0.00006 0.00007 1.91948 A6 1.87556 0.00001 0.00003 -0.00002 0.00001 1.87557 A7 2.12710 -0.00005 -0.00004 -0.00029 -0.00033 2.12676 A8 2.12672 -0.00002 0.00016 -0.00012 0.00002 2.12674 A9 2.02937 0.00007 -0.00012 0.00041 0.00031 2.02968 A10 2.08965 -0.00004 -0.00012 -0.00004 -0.00016 2.08949 A11 2.01321 -0.00005 -0.00014 -0.00018 -0.00032 2.01289 A12 2.18033 0.00009 0.00026 0.00023 0.00047 2.18080 A13 2.12702 -0.00003 -0.00004 -0.00021 -0.00025 2.12677 A14 2.12685 -0.00004 0.00016 -0.00025 -0.00010 2.12675 A15 2.02931 0.00007 -0.00012 0.00046 0.00036 2.02966 A16 1.90776 0.00000 -0.00010 -0.00015 -0.00024 1.90752 A17 1.91954 -0.00005 0.00001 -0.00008 -0.00008 1.91946 A18 1.87560 0.00001 0.00004 -0.00007 -0.00003 1.87557 D1 1.12237 -0.00001 -0.00179 -0.00108 -0.00287 1.11950 D2 -3.10566 -0.00002 -0.00181 -0.00117 -0.00298 -3.10864 D3 -2.01830 0.00000 -0.00167 -0.00108 -0.00276 -2.02106 D4 0.03686 -0.00001 -0.00169 -0.00117 -0.00287 0.03399 D5 -0.00215 0.00000 -0.00009 0.00038 0.00030 -0.00185 D6 3.13659 -0.00001 -0.00028 0.00057 0.00027 3.13686 D7 3.13847 -0.00002 -0.00021 0.00038 0.00019 3.13866 D8 -0.00596 -0.00003 -0.00041 0.00056 0.00015 -0.00581 D9 -0.00180 -0.00002 -0.00016 0.00006 -0.00010 -0.00190 D10 3.13727 -0.00004 -0.00041 -0.00010 -0.00053 3.13674 D11 3.13861 -0.00003 -0.00023 0.00032 0.00011 3.13872 D12 -0.00550 -0.00005 -0.00048 0.00016 -0.00032 -0.00582 D13 1.12264 -0.00001 -0.00187 -0.00106 -0.00294 1.11970 D14 -3.10528 -0.00003 -0.00187 -0.00128 -0.00316 -3.10844 D15 -2.01782 0.00000 -0.00181 -0.00131 -0.00313 -2.02096 D16 0.03744 -0.00002 -0.00181 -0.00153 -0.00335 0.03409 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010763 0.001800 NO RMS Displacement 0.004111 0.001200 NO Predicted change in Energy=-5.844636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502430 -0.122592 -0.307105 2 1 0 -1.491521 -0.228621 -1.378622 3 6 0 -0.739016 1.061394 0.232027 4 1 0 -1.206880 1.978834 -0.115527 5 1 0 -0.779243 1.065895 1.316216 6 6 0 -2.155239 -0.996753 0.428193 7 1 0 -2.685249 -1.821267 -0.009058 8 1 0 -2.185198 -0.926320 1.500020 9 6 0 1.502092 -0.125027 0.307076 10 1 0 1.490650 -0.231220 1.378570 11 6 0 2.153752 -1.000091 -0.428154 12 1 0 2.682345 -1.825506 0.009126 13 1 0 2.184099 -0.929589 -1.499964 14 6 0 0.740642 1.060178 -0.232141 15 1 0 1.209873 1.976873 0.115551 16 1 0 0.781100 1.064661 -1.316310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076806 0.000000 3 C 1.508406 2.196496 0.000000 4 H 2.130738 2.559158 1.086916 0.000000 5 H 2.137913 3.073315 1.084944 1.751062 0.000000 6 C 1.315667 2.072469 2.506020 3.170037 2.633717 7 H 2.091265 2.416032 3.486500 4.078931 3.704715 8 H 2.092331 3.042129 2.765909 3.465114 2.445284 9 C 3.066656 3.437154 2.536887 3.455916 2.764263 10 H 3.436834 4.061460 2.820784 3.793854 2.615111 11 C 3.761958 3.845331 3.612986 4.501731 3.989184 12 H 4.529047 4.679428 4.482141 5.441931 4.695878 13 H 3.957860 3.743830 3.938072 4.677000 4.549090 14 C 2.536915 2.820988 1.550755 2.156471 2.169676 15 H 3.455861 3.793980 2.156347 2.427775 2.495607 16 H 2.764521 2.615582 2.169818 2.495928 3.060207 6 7 8 9 10 6 C 0.000000 7 H 1.073277 0.000000 8 H 1.074556 1.824362 0.000000 9 C 3.761735 4.528907 3.957435 0.000000 10 H 3.844706 4.678878 3.742963 1.076805 0.000000 11 C 4.393262 4.926044 4.748662 1.315660 2.072468 12 H 4.925918 5.367627 5.169553 2.091267 2.416043 13 H 4.748911 5.169956 5.300063 2.092330 3.042129 14 C 3.612912 4.482100 3.937905 1.508401 2.196500 15 H 4.501574 5.441816 4.676728 2.130741 2.559243 16 H 3.989336 4.696069 4.549136 2.137889 3.073296 11 12 13 14 15 11 C 0.000000 12 H 1.073282 0.000000 13 H 1.074555 1.824355 0.000000 14 C 2.505995 3.486487 2.765884 0.000000 15 H 3.169990 4.078920 3.465043 1.086921 0.000000 16 H 2.633666 3.704670 2.445233 1.084932 1.751058 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 1.459954 -0.110421 0.468830 2 1 0 1.332370 -0.216366 1.532788 3 6 0 0.760713 1.074132 -0.150191 4 1 0 1.188687 1.991225 0.246248 5 1 0 0.918739 1.078524 -1.223556 6 6 0 2.188238 -0.985150 -0.191041 7 1 0 2.666840 -1.810052 0.301300 8 1 0 2.334764 -0.914816 -1.253234 9 6 0 -1.459846 -0.110521 -0.468800 10 1 0 -1.331903 -0.216798 -1.532682 11 6 0 -2.188372 -0.985016 0.191100 12 1 0 -2.666872 -1.810043 -0.301141 13 1 0 -2.335169 -0.914414 1.253236 14 6 0 -0.760684 1.074120 0.150129 15 1 0 -1.188544 1.991161 -0.246567 16 1 0 -0.918931 1.078711 1.223449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7500124 2.1846202 1.7830925 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7271185656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691666894 A.U. after 14 cycles Convg = 0.1867D-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 -0.000006917 0.000030644 0.000076644 2 1 0.000006255 -0.000002856 -0.000004945 3 6 0.000003131 -0.000058208 -0.000023403 4 1 -0.000001679 0.000026079 -0.000018270 5 1 -0.000019768 0.000004942 -0.000001042 6 6 -0.000003451 -0.000007833 -0.000021965 7 1 0.000005245 0.000003821 -0.000026219 8 1 0.000003843 -0.000006165 0.000029512 9 6 -0.000004664 0.000028734 -0.000075961 10 1 -0.000001260 0.000000457 0.000005629 11 6 0.000008697 -0.000021977 0.000020182 12 1 -0.000005685 0.000008053 0.000026148 13 1 -0.000002320 -0.000003136 -0.000030527 14 6 -0.000000440 -0.000030793 0.000037735 15 1 0.000014352 0.000022709 0.000011518 16 1 0.000004662 0.000005529 -0.000005036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076644 RMS 0.000023792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000053157 RMS 0.000017882 Search for a local minimum. Step number 26 out of a maximum of 74 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 21 23 24 25 26 DE= -6.20D-07 DEPred=-5.84D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.54D-02 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00023 0.00501 0.01742 0.01749 0.02100 Eigenvalues --- 0.02295 0.02325 0.02389 0.03525 0.04141 Eigenvalues --- 0.04362 0.04689 0.04834 0.08170 0.09677 Eigenvalues --- 0.10297 0.10411 0.11279 0.13719 0.13994 Eigenvalues --- 0.14120 0.14194 0.14420 0.15689 0.16011 Eigenvalues --- 0.18051 0.19637 0.23817 0.28990 0.30964 Eigenvalues --- 0.32738 0.33787 0.33940 0.35125 0.36353 Eigenvalues --- 0.36486 0.36956 0.38854 0.44071 0.45206 Eigenvalues --- 0.49122 0.660541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.51480771D-08. DIIS coeffs: 1.24961 -0.22295 -0.08556 0.09097 -0.03208 Iteration 1 RMS(Cart)= 0.00082802 RMS(Int)= 0.00001261 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03487 0.00001 0.00001 0.00001 0.00002 2.03489 R2 2.85047 -0.00004 -0.00001 -0.00009 -0.00010 2.85037 R3 2.48625 -0.00002 0.00001 -0.00003 -0.00001 2.48624 R4 7.10907 0.00000 -0.00067 -0.00007 -0.00078 7.10829 R5 7.47927 0.00002 -0.00210 0.00027 -0.00180 7.47747 R6 4.79407 -0.00001 0.00024 -0.00010 0.00015 4.79422 R7 2.05397 0.00003 -0.00001 0.00007 0.00006 2.05403 R8 2.05025 0.00000 0.00000 0.00000 0.00000 2.05024 R9 4.79402 -0.00001 0.00025 -0.00002 0.00024 4.79427 R10 2.93050 0.00000 0.00010 0.00002 0.00012 2.93062 R11 4.07491 0.00002 0.00005 -0.00001 0.00004 4.07495 R12 4.10036 -0.00001 0.00009 -0.00007 0.00001 4.10038 R13 4.07514 0.00000 0.00010 -0.00017 -0.00008 4.07506 R14 4.10009 0.00000 0.00005 0.00020 0.00025 4.10034 R15 2.02820 0.00002 -0.00003 0.00004 0.00000 2.02820 R16 2.03062 0.00002 0.00001 0.00003 0.00004 2.03065 R17 7.10865 0.00000 -0.00068 0.00000 -0.00072 7.10793 R18 8.30206 0.00000 -0.00246 -0.00010 -0.00254 8.29952 R19 9.30864 -0.00002 -0.00248 -0.00015 -0.00262 9.30602 R20 8.97414 0.00000 -0.00381 0.00012 -0.00371 8.97043 R21 9.30887 -0.00002 -0.00248 -0.00028 -0.00275 9.30613 R22 7.47847 0.00003 -0.00207 0.00038 -0.00166 7.47681 R23 8.97367 0.00001 -0.00377 0.00019 -0.00360 8.97007 R24 2.03487 0.00001 0.00000 0.00002 0.00002 2.03489 R25 2.48624 0.00000 -0.00001 0.00001 0.00000 2.48624 R26 2.85047 -0.00003 -0.00001 -0.00008 -0.00010 2.85037 R27 2.02821 0.00001 -0.00003 0.00003 -0.00001 2.02820 R28 2.03061 0.00002 0.00001 0.00004 0.00004 2.03065 R29 2.05398 0.00002 -0.00001 0.00006 0.00006 2.05404 R30 2.05023 0.00001 -0.00001 0.00002 0.00001 2.05024 A1 2.01288 -0.00002 -0.00009 -0.00003 -0.00011 2.01277 A2 2.08948 -0.00002 -0.00001 -0.00009 -0.00009 2.08939 A3 2.18082 0.00004 0.00010 0.00011 0.00020 2.18103 A4 1.90752 0.00001 -0.00007 0.00002 -0.00005 1.90746 A5 1.91948 -0.00001 -0.00003 0.00006 0.00003 1.91951 A6 1.87557 0.00000 0.00001 -0.00001 -0.00001 1.87557 A7 2.12676 -0.00001 -0.00005 -0.00012 -0.00017 2.12660 A8 2.12674 -0.00001 -0.00006 0.00009 0.00002 2.12676 A9 2.02968 0.00002 0.00011 0.00002 0.00014 2.02983 A10 2.08949 -0.00003 -0.00001 -0.00009 -0.00009 2.08939 A11 2.01289 -0.00003 -0.00008 -0.00005 -0.00012 2.01277 A12 2.18080 0.00005 0.00009 0.00013 0.00021 2.18102 A13 2.12677 -0.00002 -0.00004 -0.00014 -0.00018 2.12659 A14 2.12675 -0.00001 -0.00008 0.00011 0.00002 2.12677 A15 2.02966 0.00003 0.00012 0.00002 0.00015 2.02982 A16 1.90752 0.00000 -0.00007 0.00002 -0.00004 1.90748 A17 1.91946 -0.00001 -0.00004 0.00009 0.00005 1.91951 A18 1.87557 0.00000 0.00000 -0.00001 0.00000 1.87557 D1 1.11950 -0.00001 -0.00086 -0.00017 -0.00103 1.11847 D2 -3.10864 -0.00002 -0.00091 -0.00014 -0.00105 -3.10969 D3 -2.02106 -0.00001 -0.00100 -0.00020 -0.00120 -2.02226 D4 0.03399 -0.00002 -0.00105 -0.00017 -0.00123 0.03277 D5 -0.00185 -0.00001 -0.00010 -0.00002 -0.00012 -0.00197 D6 3.13686 -0.00003 -0.00025 0.00002 -0.00024 3.13663 D7 3.13866 -0.00001 0.00005 0.00000 0.00007 3.13873 D8 -0.00581 -0.00002 -0.00010 0.00005 -0.00006 -0.00587 D9 -0.00190 -0.00001 -0.00011 0.00002 -0.00008 -0.00198 D10 3.13674 -0.00002 -0.00030 0.00017 -0.00014 3.13661 D11 3.13872 -0.00001 0.00005 -0.00006 0.00001 3.13873 D12 -0.00582 -0.00002 -0.00013 0.00009 -0.00005 -0.00587 D13 1.11970 -0.00001 -0.00084 -0.00017 -0.00102 1.11869 D14 -3.10844 -0.00001 -0.00090 -0.00011 -0.00101 -3.10945 D15 -2.02096 -0.00001 -0.00101 -0.00010 -0.00110 -2.02206 D16 0.03409 -0.00001 -0.00106 -0.00004 -0.00110 0.03299 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002575 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-7.544083D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502503 -0.122325 -0.307147 2 1 0 -1.492112 -0.227848 -1.378730 3 6 0 -0.739083 1.061594 0.231975 4 1 0 -1.206795 1.979042 -0.115860 5 1 0 -0.779565 1.066294 1.316151 6 6 0 -2.154600 -0.997147 0.427982 7 1 0 -2.684517 -1.821527 -0.009635 8 1 0 -2.183915 -0.927450 1.499894 9 6 0 1.502193 -0.124779 0.307131 10 1 0 1.491413 -0.230418 1.378699 11 6 0 2.153098 -1.000514 -0.427972 12 1 0 2.681664 -1.825754 0.009655 13 1 0 2.182737 -0.930747 -1.499871 14 6 0 0.740697 1.060362 -0.232018 15 1 0 1.209850 1.977071 0.115836 16 1 0 0.781218 1.064996 -1.316191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076815 0.000000 3 C 1.508352 2.196379 0.000000 4 H 2.130676 2.558634 1.086948 0.000000 5 H 2.137885 3.073256 1.084941 1.751082 0.000000 6 C 1.315660 2.072419 2.506097 3.170458 2.633886 7 H 2.091162 2.415795 3.486470 4.079127 3.704870 8 H 2.092354 3.042122 2.766126 3.465995 2.445603 9 C 3.066846 3.437821 2.537016 3.455952 2.764633 10 H 3.437629 4.062615 2.821238 3.794173 2.615858 11 C 3.761546 3.845583 3.612829 4.501561 3.989257 12 H 4.528718 4.679885 4.481932 5.441723 4.695847 13 H 3.956909 3.743429 3.937733 4.676675 4.548998 14 C 2.536994 2.821324 1.550819 2.156430 2.169806 15 H 3.455899 3.794206 2.156370 2.427728 2.495605 16 H 2.764649 2.615987 2.169826 2.495690 3.060273 6 7 8 9 10 6 C 0.000000 7 H 1.073277 0.000000 8 H 1.074575 1.824460 0.000000 9 C 3.761352 4.528558 3.956559 0.000000 10 H 3.845146 4.679476 3.742803 1.076816 0.000000 11 C 4.391916 4.924590 4.746755 1.315662 2.072422 12 H 4.924534 5.366218 5.167361 2.091162 2.415798 13 H 4.746948 5.167636 5.297759 2.092362 3.042130 14 C 3.612712 4.481834 3.937546 1.508350 2.196383 15 H 4.501437 5.441617 4.676484 2.130689 2.558731 16 H 3.989186 4.695788 4.548867 2.137884 3.073257 11 12 13 14 15 11 C 0.000000 12 H 1.073275 0.000000 13 H 1.074576 1.824454 0.000000 14 C 2.506090 3.486463 2.766125 0.000000 15 H 3.170404 4.079092 3.465894 1.086952 0.000000 16 H 2.633880 3.704862 2.445605 1.084940 1.751088 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 1.460085 -0.110193 0.468679 2 1 0 1.333158 -0.215659 1.532773 3 6 0 0.760766 1.074317 -0.150202 4 1 0 1.188624 1.991404 0.246465 5 1 0 0.918893 1.078937 -1.223549 6 6 0 2.187541 -0.985573 -0.191228 7 1 0 2.666069 -1.810361 0.301377 8 1 0 2.333287 -0.915947 -1.253594 9 6 0 -1.460008 -0.110251 -0.468659 10 1 0 -1.332865 -0.215945 -1.532706 11 6 0 -2.187687 -0.985428 0.191274 12 1 0 -2.666202 -1.810261 -0.301265 13 1 0 -2.333642 -0.915589 1.253599 14 6 0 -0.760692 1.074300 0.150143 15 1 0 -1.188502 1.991372 -0.246620 16 1 0 -0.918851 1.079015 1.223483 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7475789 2.1853558 1.7833574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7289536795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691666993 A.U. after 8 cycles Convg = 0.4510D-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 0.000011921 0.000015955 0.000030547 2 1 -0.000001474 -0.000001285 -0.000003345 3 6 0.000008118 -0.000025457 -0.000012466 4 1 0.000002766 0.000009295 -0.000003045 5 1 -0.000006254 0.000002449 0.000001365 6 6 0.000006850 0.000000924 -0.000010174 7 1 0.000000864 -0.000002360 -0.000007492 8 1 -0.000007630 -0.000007523 0.000012533 9 6 -0.000015988 0.000012479 -0.000032515 10 1 0.000003116 -0.000000219 0.000002647 11 6 -0.000007532 0.000002004 0.000011764 12 1 0.000000072 -0.000002719 0.000008473 13 1 0.000006571 -0.000006592 -0.000012077 14 6 -0.000011418 -0.000005440 0.000015602 15 1 0.000004876 0.000005790 -0.000000316 16 1 0.000005141 0.000002700 -0.000001500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032515 RMS 0.000010550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023055 RMS 0.000007550 Search for a local minimum. Step number 27 out of a maximum of 74 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 21 23 24 25 26 27 DE= -9.89D-08 DEPred=-7.54D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.05D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00023 0.00563 0.01621 0.01745 0.02101 Eigenvalues --- 0.02293 0.02324 0.02328 0.03454 0.04165 Eigenvalues --- 0.04373 0.04784 0.04873 0.08196 0.09071 Eigenvalues --- 0.10063 0.10593 0.11365 0.13222 0.13749 Eigenvalues --- 0.14104 0.14128 0.14443 0.15789 0.16012 Eigenvalues --- 0.18042 0.19631 0.20825 0.27923 0.30967 Eigenvalues --- 0.32759 0.33706 0.33955 0.35128 0.36129 Eigenvalues --- 0.36424 0.36488 0.37838 0.43722 0.45196 Eigenvalues --- 0.48935 0.668361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.01494195D-08. DIIS coeffs: 1.39459 -0.31750 -0.10355 0.00414 0.02232 Iteration 1 RMS(Cart)= 0.00095777 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 0.00000 0.00001 0.00001 0.00002 2.03490 R2 2.85037 -0.00001 -0.00006 -0.00001 -0.00007 2.85030 R3 2.48624 0.00000 0.00001 0.00000 0.00001 2.48625 R4 7.10829 0.00000 -0.00094 -0.00017 -0.00112 7.10718 R5 7.47747 0.00002 -0.00213 0.00010 -0.00203 7.47544 R6 4.79422 -0.00001 0.00002 -0.00013 -0.00011 4.79411 R7 2.05403 0.00001 0.00002 0.00001 0.00003 2.05406 R8 2.05024 0.00000 -0.00001 0.00001 0.00001 2.05025 R9 4.79427 -0.00001 0.00003 -0.00013 -0.00010 4.79416 R10 2.93062 0.00000 0.00007 -0.00004 0.00004 2.93066 R11 4.07495 0.00001 0.00006 0.00001 0.00007 4.07502 R12 4.10038 0.00000 0.00008 -0.00001 0.00007 4.10045 R13 4.07506 0.00000 0.00005 -0.00005 0.00000 4.07506 R14 4.10034 0.00000 0.00010 -0.00001 0.00009 4.10042 R15 2.02820 0.00001 0.00002 -0.00001 0.00001 2.02821 R16 2.03065 0.00001 0.00001 0.00002 0.00002 2.03068 R17 7.10793 0.00000 -0.00095 -0.00014 -0.00109 7.10683 R18 8.29952 0.00000 -0.00302 -0.00019 -0.00321 8.29631 R19 9.30602 -0.00001 -0.00295 -0.00036 -0.00331 9.30271 R20 8.97043 0.00000 -0.00433 0.00002 -0.00431 8.96612 R21 9.30613 -0.00001 -0.00299 -0.00035 -0.00334 9.30279 R22 7.47681 0.00002 -0.00208 0.00013 -0.00195 7.47487 R23 8.97007 0.00000 -0.00427 0.00003 -0.00425 8.96582 R24 2.03489 0.00000 0.00001 0.00001 0.00001 2.03490 R25 2.48624 0.00000 0.00001 0.00000 0.00000 2.48624 R26 2.85037 -0.00001 -0.00006 -0.00001 -0.00007 2.85030 R27 2.02820 0.00001 0.00002 -0.00001 0.00001 2.02821 R28 2.03065 0.00001 0.00000 0.00002 0.00002 2.03068 R29 2.05404 0.00000 0.00002 0.00000 0.00002 2.05407 R30 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 A1 2.01277 -0.00001 -0.00005 -0.00002 -0.00007 2.01270 A2 2.08939 -0.00001 -0.00004 -0.00005 -0.00009 2.08930 A3 2.18103 0.00002 0.00009 0.00007 0.00016 2.18119 A4 1.90746 0.00001 -0.00002 0.00004 0.00001 1.90748 A5 1.91951 0.00000 0.00002 0.00003 0.00005 1.91956 A6 1.87557 0.00000 -0.00001 0.00000 -0.00001 1.87556 A7 2.12660 0.00000 -0.00009 -0.00001 -0.00010 2.12650 A8 2.12676 0.00000 0.00003 0.00006 0.00009 2.12685 A9 2.02983 0.00000 0.00006 -0.00005 0.00001 2.02984 A10 2.08939 -0.00001 -0.00004 -0.00005 -0.00009 2.08930 A11 2.01277 -0.00001 -0.00005 -0.00002 -0.00007 2.01270 A12 2.18102 0.00002 0.00009 0.00007 0.00016 2.18118 A13 2.12659 0.00000 -0.00008 -0.00001 -0.00010 2.12650 A14 2.12677 0.00000 0.00001 0.00006 0.00008 2.12685 A15 2.02982 0.00000 0.00007 -0.00005 0.00002 2.02984 A16 1.90748 0.00000 -0.00002 0.00000 -0.00001 1.90747 A17 1.91951 0.00000 0.00001 0.00003 0.00004 1.91955 A18 1.87557 0.00000 -0.00001 -0.00001 -0.00002 1.87555 D1 1.11847 0.00000 -0.00091 0.00001 -0.00091 1.11756 D2 -3.10969 -0.00001 -0.00093 0.00004 -0.00088 -3.11057 D3 -2.02226 0.00000 -0.00105 0.00003 -0.00102 -2.02328 D4 0.03277 0.00000 -0.00107 0.00007 -0.00099 0.03177 D5 -0.00197 0.00000 -0.00007 0.00008 0.00001 -0.00196 D6 3.13663 -0.00001 -0.00007 0.00007 0.00001 3.13664 D7 3.13873 0.00000 0.00007 0.00005 0.00012 3.13885 D8 -0.00587 -0.00001 0.00008 0.00004 0.00012 -0.00574 D9 -0.00198 0.00000 -0.00009 0.00012 0.00003 -0.00196 D10 3.13661 0.00000 -0.00008 0.00011 0.00002 3.13663 D11 3.13873 -0.00001 0.00004 0.00007 0.00011 3.13884 D12 -0.00587 -0.00001 0.00005 0.00006 0.00011 -0.00576 D13 1.11869 0.00000 -0.00091 0.00001 -0.00090 1.11778 D14 -3.10945 -0.00001 -0.00092 0.00001 -0.00091 -3.11036 D15 -2.02206 0.00000 -0.00104 0.00005 -0.00098 -2.02304 D16 0.03299 0.00000 -0.00105 0.00006 -0.00099 0.03199 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002674 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-2.503712D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502518 -0.121963 -0.307262 2 1 0 -1.492804 -0.226765 -1.378930 3 6 0 -0.739080 1.061814 0.232035 4 1 0 -1.206749 1.979355 -0.115665 5 1 0 -0.779526 1.066381 1.316216 6 6 0 -2.153810 -0.997595 0.427625 7 1 0 -2.683637 -1.821837 -0.010374 8 1 0 -2.182548 -0.928777 1.499622 9 6 0 1.502210 -0.124412 0.307248 10 1 0 1.492148 -0.229314 1.378902 11 6 0 2.152297 -1.000956 -0.427619 12 1 0 2.680788 -1.826053 0.010383 13 1 0 2.181322 -0.932068 -1.499603 14 6 0 0.740686 1.060589 -0.232066 15 1 0 1.209841 1.977373 0.115630 16 1 0 0.781159 1.065078 -1.316245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.508313 2.196303 0.000000 4 H 2.130663 2.558248 1.086964 0.000000 5 H 2.137887 3.073240 1.084944 1.751091 0.000000 6 C 1.315664 2.072377 2.506169 3.170855 2.634056 7 H 2.091114 2.415633 3.486475 4.079381 3.705035 8 H 2.092420 3.042142 2.766375 3.466781 2.445970 9 C 3.066924 3.438573 2.536961 3.455886 2.764476 10 H 3.438415 4.063937 2.821470 3.794205 2.615962 11 C 3.760955 3.845923 3.612510 4.501417 3.988788 12 H 4.528230 4.680468 4.481563 5.441503 4.695226 13 H 3.955834 3.743156 3.937370 4.676611 4.548544 14 C 2.536936 2.821534 1.550838 2.156428 2.169851 15 H 3.455856 3.794236 2.156407 2.427634 2.495775 16 H 2.764470 2.616046 2.169864 2.495811 3.060325 6 7 8 9 10 6 C 0.000000 7 H 1.073282 0.000000 8 H 1.074588 1.824481 0.000000 9 C 3.760775 4.528074 3.955528 0.000000 10 H 3.845542 4.680106 3.742621 1.076824 0.000000 11 C 4.390218 4.922824 4.744507 1.315663 2.072377 12 H 4.922781 5.364467 5.164782 2.091113 2.415634 13 H 4.744668 5.165009 5.295160 2.092417 3.042140 14 C 3.612398 4.481463 3.937209 1.508312 2.196306 15 H 4.501325 5.441419 4.676478 2.130657 2.558324 16 H 3.988703 4.695145 4.548420 2.137880 3.073235 11 12 13 14 15 11 C 0.000000 12 H 1.073281 0.000000 13 H 1.074588 1.824482 0.000000 14 C 2.506163 3.486470 2.766363 0.000000 15 H 3.170771 4.079315 3.466641 1.086965 0.000000 16 H 2.634042 3.705020 2.445950 1.084944 1.751090 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 1.460171 -0.109860 0.468530 2 1 0 1.334101 -0.214613 1.532805 3 6 0 0.760736 1.074510 -0.150394 4 1 0 1.188636 1.991688 0.246062 5 1 0 0.918635 1.079003 -1.223777 6 6 0 2.186683 -0.986044 -0.191360 7 1 0 2.665172 -1.810694 0.301522 8 1 0 2.331671 -0.917290 -1.253900 9 6 0 -1.460098 -0.109917 -0.468512 10 1 0 -1.333852 -0.214868 -1.532747 11 6 0 -2.186817 -0.985909 0.191403 12 1 0 -2.665303 -1.810598 -0.301419 13 1 0 -2.331979 -0.916957 1.253905 14 6 0 -0.760664 1.074492 0.150336 15 1 0 -1.188568 1.991640 -0.246186 16 1 0 -0.918582 1.079056 1.223716 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448565 2.1863416 1.7837767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7342225245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691667019 A.U. after 8 cycles Convg = 0.5167D-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 0.000002831 -0.000003221 0.000013145 2 1 -0.000000238 -0.000001451 -0.000000610 3 6 0.000003934 -0.000001866 -0.000005444 4 1 0.000003755 -0.000001851 0.000001774 5 1 -0.000000533 -0.000000126 -0.000000659 6 6 0.000007117 0.000009907 -0.000008168 7 1 -0.000000470 -0.000001947 0.000000032 8 1 -0.000003342 -0.000003731 0.000001360 9 6 -0.000006782 -0.000004038 -0.000011723 10 1 0.000000764 -0.000000867 0.000000579 11 6 -0.000007271 0.000008449 0.000007511 12 1 0.000001241 -0.000001553 0.000000109 13 1 0.000003272 -0.000004152 -0.000001603 14 6 -0.000002021 0.000007729 0.000005906 15 1 -0.000001461 -0.000001660 -0.000002699 16 1 -0.000000795 0.000000381 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013145 RMS 0.000004652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007062 RMS 0.000002604 Search for a local minimum. Step number 28 out of a maximum of 74 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 21 22 23 24 25 26 27 28 DE= -2.67D-08 DEPred=-2.50D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.32D-03 DXMaxT set to 1.50D+00 Eigenvalues --- 0.00023 0.00511 0.01672 0.01751 0.02101 Eigenvalues --- 0.02290 0.02299 0.02325 0.03514 0.04263 Eigenvalues --- 0.04383 0.04787 0.04882 0.08030 0.08340 Eigenvalues --- 0.10043 0.10546 0.11261 0.13506 0.13751 Eigenvalues --- 0.14097 0.14134 0.14285 0.15719 0.16012 Eigenvalues --- 0.17891 0.19641 0.20140 0.28345 0.30983 Eigenvalues --- 0.32772 0.33716 0.33966 0.35136 0.36098 Eigenvalues --- 0.36411 0.36488 0.37900 0.43820 0.45270 Eigenvalues --- 0.48866 0.671001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.27218 -0.31950 0.00627 0.03797 0.00308 Iteration 1 RMS(Cart)= 0.00012288 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03490 0.00000 0.00000 0.00000 0.00000 2.03490 R2 2.85030 0.00000 -0.00002 0.00000 -0.00002 2.85027 R3 2.48625 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R4 7.10718 0.00000 -0.00030 0.00003 -0.00026 7.10691 R5 7.47544 0.00001 -0.00022 0.00025 0.00002 7.47547 R6 4.79411 0.00000 -0.00007 0.00000 -0.00007 4.79404 R7 2.05406 0.00000 0.00001 -0.00001 -0.00001 2.05406 R8 2.05025 0.00000 0.00000 0.00000 0.00000 2.05024 R9 4.79416 0.00000 -0.00005 -0.00005 -0.00010 4.79406 R10 2.93066 0.00000 -0.00002 0.00000 -0.00002 2.93064 R11 4.07502 0.00000 0.00000 -0.00001 -0.00001 4.07501 R12 4.10045 0.00000 -0.00003 0.00001 -0.00002 4.10043 R13 4.07506 -0.00001 -0.00004 0.00002 -0.00002 4.07504 R14 4.10042 0.00000 0.00001 -0.00001 0.00000 4.10043 R15 2.02821 0.00000 0.00000 0.00001 0.00001 2.02822 R16 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R17 7.10683 0.00000 -0.00028 0.00004 -0.00024 7.10660 R18 8.29631 0.00000 -0.00040 0.00027 -0.00013 8.29618 R19 9.30271 0.00000 -0.00050 0.00022 -0.00028 9.30243 R20 8.96612 0.00000 -0.00032 0.00047 0.00015 8.96628 R21 9.30279 0.00000 -0.00051 0.00022 -0.00029 9.30250 R22 7.47487 0.00001 -0.00020 0.00026 0.00006 7.47492 R23 8.96582 0.00000 -0.00031 0.00047 0.00017 8.96599 R24 2.03490 0.00000 0.00000 0.00000 0.00000 2.03490 R25 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R26 2.85030 0.00000 -0.00002 0.00000 -0.00002 2.85028 R27 2.02821 0.00000 0.00000 0.00001 0.00001 2.02822 R28 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R29 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05406 R30 2.05025 0.00000 0.00000 0.00000 0.00000 2.05024 A1 2.01270 0.00000 0.00000 -0.00001 -0.00001 2.01269 A2 2.08930 0.00000 -0.00001 -0.00002 -0.00003 2.08928 A3 2.18119 0.00001 0.00001 0.00003 0.00004 2.18122 A4 1.90748 0.00000 0.00002 0.00000 0.00001 1.90749 A5 1.91956 0.00000 0.00001 -0.00001 -0.00001 1.91955 A6 1.87556 0.00000 0.00000 0.00000 -0.00001 1.87555 A7 2.12650 0.00000 0.00000 -0.00001 -0.00001 2.12648 A8 2.12685 0.00000 0.00002 0.00002 0.00004 2.12689 A9 2.02984 0.00000 -0.00002 -0.00001 -0.00003 2.02981 A10 2.08930 0.00000 -0.00001 -0.00002 -0.00003 2.08927 A11 2.01270 0.00000 0.00000 -0.00001 -0.00001 2.01269 A12 2.18118 0.00001 0.00001 0.00003 0.00004 2.18122 A13 2.12650 0.00000 -0.00001 -0.00001 -0.00001 2.12648 A14 2.12685 0.00000 0.00002 0.00002 0.00004 2.12689 A15 2.02984 0.00000 -0.00002 -0.00001 -0.00003 2.02981 A16 1.90747 0.00000 0.00001 0.00002 0.00003 1.90750 A17 1.91955 0.00000 0.00001 0.00000 0.00001 1.91956 A18 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 D1 1.11756 0.00000 -0.00006 0.00015 0.00009 1.11765 D2 -3.11057 0.00000 -0.00005 0.00014 0.00009 -3.11049 D3 -2.02328 0.00000 -0.00009 0.00016 0.00007 -2.02321 D4 0.03177 0.00000 -0.00008 0.00014 0.00007 0.03184 D5 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D6 3.13664 0.00000 0.00001 -0.00001 -0.00001 3.13663 D7 3.13885 0.00000 0.00002 -0.00001 0.00001 3.13886 D8 -0.00574 0.00000 0.00003 -0.00002 0.00001 -0.00573 D9 -0.00196 0.00000 0.00002 -0.00003 -0.00001 -0.00197 D10 3.13663 0.00000 0.00004 -0.00004 0.00000 3.13662 D11 3.13884 0.00000 0.00003 -0.00003 0.00000 3.13884 D12 -0.00576 0.00000 0.00005 -0.00004 0.00000 -0.00575 D13 1.11778 0.00000 -0.00006 0.00011 0.00006 1.11784 D14 -3.11036 0.00000 -0.00005 0.00013 0.00008 -3.11029 D15 -2.02304 0.00000 -0.00007 0.00012 0.00005 -2.02300 D16 0.03199 0.00000 -0.00006 0.00013 0.00007 0.03206 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-2.249028D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(1,11) 3.761 -DE/DX = 0.0 ! ! R5 R(1,13) 3.9558 -DE/DX = 0.0 ! ! R6 R(1,14) 2.5369 -DE/DX = 0.0 ! ! R7 R(3,4) 1.087 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R9 R(3,9) 2.537 -DE/DX = 0.0 ! ! R10 R(3,14) 1.5508 -DE/DX = 0.0 ! ! R11 R(3,15) 2.1564 -DE/DX = 0.0 ! ! R12 R(3,16) 2.1699 -DE/DX = 0.0 ! ! R13 R(4,14) 2.1564 -DE/DX = 0.0 ! ! R14 R(5,14) 2.1699 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R17 R(6,9) 3.7608 -DE/DX = 0.0 ! ! R18 R(6,11) 4.3902 -DE/DX = 0.0 ! ! R19 R(6,12) 4.9228 -DE/DX = 0.0 ! ! R20 R(6,13) 4.7447 -DE/DX = 0.0 ! ! R21 R(7,11) 4.9228 -DE/DX = 0.0 ! ! R22 R(8,9) 3.9555 -DE/DX = 0.0 ! ! R23 R(8,11) 4.7445 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R26 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R27 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R28 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R29 R(14,15) 1.087 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3189 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7083 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9728 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2905 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9825 -DE/DX = 0.0 ! ! A6 A(4,3,5) 107.4614 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.8393 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.8594 -DE/DX = 0.0 ! ! A9 A(7,6,8) 116.3011 -DE/DX = 0.0 ! ! A10 A(10,9,11) 119.7083 -DE/DX = 0.0 ! ! A11 A(10,9,14) 115.3193 -DE/DX = 0.0 ! ! A12 A(11,9,14) 124.9724 -DE/DX = 0.0 ! ! A13 A(9,11,12) 121.8393 -DE/DX = 0.0 ! ! A14 A(9,11,13) 121.8593 -DE/DX = 0.0 ! ! A15 A(12,11,13) 116.3012 -DE/DX = 0.0 ! ! A16 A(9,14,15) 109.2899 -DE/DX = 0.0 ! ! A17 A(9,14,16) 109.9821 -DE/DX = 0.0 ! ! A18 A(15,14,16) 107.4612 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0315 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2228 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -115.9253 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 1.8204 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.1123 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 179.716 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 179.8428 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.329 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -0.1121 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 179.7156 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 179.8423 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -0.33 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 64.0443 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -178.2107 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -115.9119 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 1.8331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502518 -0.121963 -0.307262 2 1 0 -1.492804 -0.226765 -1.378930 3 6 0 -0.739080 1.061814 0.232035 4 1 0 -1.206749 1.979355 -0.115665 5 1 0 -0.779526 1.066381 1.316216 6 6 0 -2.153810 -0.997595 0.427625 7 1 0 -2.683637 -1.821837 -0.010374 8 1 0 -2.182548 -0.928777 1.499622 9 6 0 1.502210 -0.124412 0.307248 10 1 0 1.492148 -0.229314 1.378902 11 6 0 2.152297 -1.000956 -0.427619 12 1 0 2.680788 -1.826053 0.010383 13 1 0 2.181322 -0.932068 -1.499603 14 6 0 0.740686 1.060589 -0.232066 15 1 0 1.209841 1.977373 0.115630 16 1 0 0.781159 1.065078 -1.316245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.508313 2.196303 0.000000 4 H 2.130663 2.558248 1.086964 0.000000 5 H 2.137887 3.073240 1.084944 1.751091 0.000000 6 C 1.315664 2.072377 2.506169 3.170855 2.634056 7 H 2.091114 2.415633 3.486475 4.079381 3.705035 8 H 2.092420 3.042142 2.766375 3.466781 2.445970 9 C 3.066924 3.438573 2.536961 3.455886 2.764476 10 H 3.438415 4.063937 2.821470 3.794205 2.615962 11 C 3.760955 3.845923 3.612510 4.501417 3.988788 12 H 4.528230 4.680468 4.481563 5.441503 4.695226 13 H 3.955834 3.743156 3.937370 4.676611 4.548544 14 C 2.536936 2.821534 1.550838 2.156428 2.169851 15 H 3.455856 3.794236 2.156407 2.427634 2.495775 16 H 2.764470 2.616046 2.169864 2.495811 3.060325 6 7 8 9 10 6 C 0.000000 7 H 1.073282 0.000000 8 H 1.074588 1.824481 0.000000 9 C 3.760775 4.528074 3.955528 0.000000 10 H 3.845542 4.680106 3.742621 1.076824 0.000000 11 C 4.390218 4.922824 4.744507 1.315663 2.072377 12 H 4.922781 5.364467 5.164782 2.091113 2.415634 13 H 4.744668 5.165009 5.295160 2.092417 3.042140 14 C 3.612398 4.481463 3.937209 1.508312 2.196306 15 H 4.501325 5.441419 4.676478 2.130657 2.558324 16 H 3.988703 4.695145 4.548420 2.137880 3.073235 11 12 13 14 15 11 C 0.000000 12 H 1.073281 0.000000 13 H 1.074588 1.824482 0.000000 14 C 2.506163 3.486470 2.766363 0.000000 15 H 3.170771 4.079315 3.466641 1.086965 0.000000 16 H 2.634042 3.705020 2.445950 1.084944 1.751090 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 1.460171 -0.109860 0.468530 2 1 0 1.334101 -0.214613 1.532805 3 6 0 0.760736 1.074510 -0.150394 4 1 0 1.188636 1.991688 0.246062 5 1 0 0.918635 1.079003 -1.223777 6 6 0 2.186683 -0.986044 -0.191360 7 1 0 2.665172 -1.810694 0.301522 8 1 0 2.331671 -0.917290 -1.253900 9 6 0 -1.460098 -0.109917 -0.468512 10 1 0 -1.333852 -0.214868 -1.532747 11 6 0 -2.186817 -0.985909 0.191403 12 1 0 -2.665303 -1.810598 -0.301419 13 1 0 -2.331979 -0.916957 1.253905 14 6 0 -0.760664 1.074492 0.150336 15 1 0 -1.188568 1.991640 -0.246186 16 1 0 -0.918582 1.079056 1.223716 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448565 2.1863416 1.7837767 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97731 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59896 -0.55353 -0.52381 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35712 0.36480 0.37663 Alpha virt. eigenvalues -- 0.38333 0.38903 0.44017 0.50065 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61876 0.84681 0.90493 0.93238 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09195 1.12179 1.12276 1.14995 Alpha virt. eigenvalues -- 1.19762 1.23008 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40326 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48702 1.62139 1.62822 1.65842 Alpha virt. eigenvalues -- 1.72964 1.76961 1.97846 2.18678 2.25563 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266741 0.398149 0.267091 -0.048819 -0.050527 0.549001 2 H 0.398149 0.461017 -0.041259 -0.000155 0.002267 -0.040200 3 C 0.267091 -0.041259 5.458608 0.387698 0.391221 -0.078355 4 H -0.048819 -0.000155 0.387698 0.503826 -0.023224 0.000534 5 H -0.050527 0.002267 0.391221 -0.023224 0.501009 0.001954 6 C 0.549001 -0.040200 -0.078355 0.000534 0.001954 5.187660 7 H -0.051143 -0.002164 0.002631 -0.000064 0.000056 0.396371 8 H -0.055073 0.002328 -0.001965 0.000080 0.002359 0.399981 9 C 0.001767 0.000186 -0.090275 0.003922 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000403 -0.000024 0.001945 0.000060 11 C 0.000695 0.000059 0.000848 -0.000049 0.000081 -0.000064 12 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 C -0.090285 -0.000403 0.248412 -0.045024 -0.041199 0.000848 15 H 0.003922 -0.000024 -0.045027 -0.001410 -0.001293 -0.000049 16 H -0.001258 0.001945 -0.041196 -0.001293 0.002908 0.000081 7 8 9 10 11 12 1 C -0.051143 -0.055073 0.001767 0.000186 0.000695 0.000006 2 H -0.002164 0.002328 0.000186 0.000019 0.000059 0.000001 3 C 0.002631 -0.001965 -0.090275 -0.000403 0.000848 -0.000071 4 H -0.000064 0.000080 0.003922 -0.000024 -0.000049 0.000001 5 H 0.000056 0.002359 -0.001258 0.001945 0.000081 0.000001 6 C 0.396371 0.399981 0.000696 0.000060 -0.000064 0.000004 7 H 0.467181 -0.021816 0.000006 0.000001 0.000004 0.000000 8 H -0.021816 0.472000 0.000027 0.000028 0.000000 0.000000 9 C 0.000006 0.000027 5.266731 0.398149 0.549003 -0.051143 10 H 0.000001 0.000028 0.398149 0.461016 -0.040200 -0.002164 11 C 0.000004 0.000000 0.549003 -0.040200 5.187661 0.396371 12 H 0.000000 0.000000 -0.051143 -0.002164 0.396371 0.467181 13 H 0.000000 0.000000 -0.055073 0.002328 0.399981 -0.021816 14 C -0.000071 0.000001 0.267090 -0.041259 -0.078356 0.002631 15 H 0.000001 0.000000 -0.048821 -0.000154 0.000533 -0.000064 16 H 0.000001 0.000004 -0.050528 0.002267 0.001954 0.000056 13 14 15 16 1 C 0.000027 -0.090285 0.003922 -0.001258 2 H 0.000028 -0.000403 -0.000024 0.001945 3 C 0.000001 0.248412 -0.045027 -0.041196 4 H 0.000000 -0.045024 -0.001410 -0.001293 5 H 0.000004 -0.041199 -0.001293 0.002908 6 C 0.000000 0.000848 -0.000049 0.000081 7 H 0.000000 -0.000071 0.000001 0.000001 8 H 0.000000 0.000001 0.000000 0.000004 9 C -0.055073 0.267090 -0.048821 -0.050528 10 H 0.002328 -0.041259 -0.000154 0.002267 11 C 0.399981 -0.078356 0.000533 0.001954 12 H -0.021816 0.002631 -0.000064 0.000056 13 H 0.471999 -0.001965 0.000080 0.002359 14 C -0.001965 5.458620 0.387695 0.391220 15 H 0.000080 0.387695 0.503833 -0.023224 16 H 0.002359 0.391220 -0.023224 0.501007 Mulliken atomic charges: 1 1 C -0.190480 2 H 0.218207 3 C -0.457959 4 H 0.224002 5 H 0.213696 6 C -0.418521 7 H 0.209007 8 H 0.202046 9 C -0.190478 10 H 0.218206 11 C -0.418524 12 H 0.209006 13 H 0.202046 14 C -0.457954 15 H 0.224003 16 H 0.213697 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027727 3 C -0.020261 6 C -0.007468 9 C 0.027728 11 C -0.007471 14 C -0.020254 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7345 YY= -38.3913 ZZ= -36.3673 XY= 0.0001 XZ= -0.6177 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9034 YY= 0.4397 ZZ= 2.4638 XY= 0.0001 XZ= -0.6177 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0021 YYY= 1.2395 ZZZ= 0.0002 XYY= 0.0007 XXY= -8.2197 XXZ= 0.0021 XZZ= 0.0005 YZZ= -0.8676 YYZ= -0.0005 XYZ= -0.3089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2444 YYYY= -250.2847 ZZZZ= -92.9502 XXXY= 0.0028 XXXZ= -8.4318 YYYX= -0.0005 YYYZ= 0.0005 ZZZX= -3.2454 ZZZY= 0.0015 XXYY= -136.6726 XXZZ= -121.0352 YYZZ= -59.6700 XXYZ= 0.0002 YYXZ= 3.8700 ZZXY= -0.0006 N-N= 2.187342225245D+02 E-N=-9.757193942087D+02 KE= 2.312791809983D+02 1|1|UNPC-CH-LAPTOP-15|FOpt|RHF|3-21G|C6H10|RS307|12-Feb-2010|0||# opt= (modredundant,noeigen) freq hf/3-21g geom=connectivity||Title Card Req uired||0,1|C,-1.5025178121,-0.1219630572,-0.3072621774|H,-1.4928040257 ,-0.2267654921,-1.3789298877|C,-0.7390801314,1.0618141428,0.2320351843 |H,-1.2067488166,1.9793549611,-0.115664677|H,-0.7795262171,1.066381448 4,1.3162156194|C,-2.1538104946,-0.9975953147,0.4276248683|H,-2.6836367 541,-1.8218371836,-0.0103737489|H,-2.1825480562,-0.9287774675,1.499621 8456|C,1.5022104004,-0.1244121125,0.3072477018|H,1.4921477436,-0.22931 40886,1.378902466|C,2.1522970335,-1.0009559416,-0.4276185393|H,2.68078 7938,-1.8260528706,0.0103828201|H,2.1813220347,-0.9320677681,-1.499603 0239|C,0.7406858053,1.0605885702,-0.2320655583|H,1.2098406836,1.977373 0428,0.1156299881|H,0.7811586886,1.0650784413,-1.3162448011||Version=I A32W-G09RevA.02|State=1-A|HF=-231.691667|RMSD=5.167e-009|RMSF=4.652e-0 06|Dipole=0.000112,0.1496711,-0.0000045|Quadrupole=-2.2107388,0.326899 9,1.8838389,0.0019605,-0.0178559,-0.0002614|PG=C01 [X(C6H10)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 4 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 12 17:15:50 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\chair_opt_d.chk Charge = 0 Multiplicity = 1 C,0,-1.5025178121,-0.1219630572,-0.3072621774 H,0,-1.4928040257,-0.2267654921,-1.3789298877 C,0,-0.7390801314,1.0618141428,0.2320351843 H,0,-1.2067488166,1.9793549611,-0.115664677 H,0,-0.7795262171,1.0663814484,1.3162156194 C,0,-2.1538104946,-0.9975953147,0.4276248683 H,0,-2.6836367541,-1.8218371836,-0.0103737489 H,0,-2.1825480562,-0.9287774675,1.4996218456 C,0,1.5022104004,-0.1244121125,0.3072477018 H,0,1.4921477436,-0.2293140886,1.378902466 C,0,2.1522970335,-1.0009559416,-0.4276185393 H,0,2.680787938,-1.8260528706,0.0103828201 H,0,2.1813220347,-0.9320677681,-1.4996030239 C,0,0.7406858053,1.0605885702,-0.2320655583 H,0,1.2098406836,1.9773730428,0.1156299881 H,0,0.7811586886,1.0650784413,-1.3162448011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5083 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3157 calculate D2E/DX2 analytically ! ! R4 R(1,11) 3.761 calculate D2E/DX2 analytically ! ! R5 R(1,13) 3.9558 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.5369 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.087 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.537 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.5508 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1564 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.1699 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.1564 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.1699 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0733 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0746 calculate D2E/DX2 analytically ! ! R17 R(6,9) 3.7608 calculate D2E/DX2 analytically ! ! R18 R(6,11) 4.3902 calculate D2E/DX2 analytically ! ! R19 R(6,12) 4.9228 calculate D2E/DX2 analytically ! ! R20 R(6,13) 4.7447 calculate D2E/DX2 analytically ! ! R21 R(7,11) 4.9228 calculate D2E/DX2 analytically ! ! R22 R(8,9) 3.9555 calculate D2E/DX2 analytically ! ! R23 R(8,11) 4.7445 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0768 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.3157 calculate D2E/DX2 analytically ! ! R26 R(9,14) 1.5083 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.0733 calculate D2E/DX2 analytically ! ! R28 R(11,13) 1.0746 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.087 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.3189 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.7083 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.9728 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 109.2905 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 109.9825 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 107.4614 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.8393 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.8594 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 116.3011 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 119.7083 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 115.3193 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 124.9724 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 121.8393 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 121.8593 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 116.3012 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 109.2899 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 109.9821 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 107.4612 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 64.0315 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -178.2228 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -115.9253 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 1.8204 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.1123 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 179.716 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 179.8428 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -0.329 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -0.1121 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 179.7156 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 179.8423 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) -0.33 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 64.0443 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) -178.2107 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -115.9119 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 1.8331 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502518 -0.121963 -0.307262 2 1 0 -1.492804 -0.226765 -1.378930 3 6 0 -0.739080 1.061814 0.232035 4 1 0 -1.206749 1.979355 -0.115665 5 1 0 -0.779526 1.066381 1.316216 6 6 0 -2.153810 -0.997595 0.427625 7 1 0 -2.683637 -1.821837 -0.010374 8 1 0 -2.182548 -0.928777 1.499622 9 6 0 1.502210 -0.124412 0.307248 10 1 0 1.492148 -0.229314 1.378902 11 6 0 2.152297 -1.000956 -0.427619 12 1 0 2.680788 -1.826053 0.010383 13 1 0 2.181322 -0.932068 -1.499603 14 6 0 0.740686 1.060589 -0.232066 15 1 0 1.209841 1.977373 0.115630 16 1 0 0.781159 1.065078 -1.316245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.508313 2.196303 0.000000 4 H 2.130663 2.558248 1.086964 0.000000 5 H 2.137887 3.073240 1.084944 1.751091 0.000000 6 C 1.315664 2.072377 2.506169 3.170855 2.634056 7 H 2.091114 2.415633 3.486475 4.079381 3.705035 8 H 2.092420 3.042142 2.766375 3.466781 2.445970 9 C 3.066924 3.438573 2.536961 3.455886 2.764476 10 H 3.438415 4.063937 2.821470 3.794205 2.615962 11 C 3.760955 3.845923 3.612510 4.501417 3.988788 12 H 4.528230 4.680468 4.481563 5.441503 4.695226 13 H 3.955834 3.743156 3.937370 4.676611 4.548544 14 C 2.536936 2.821534 1.550838 2.156428 2.169851 15 H 3.455856 3.794236 2.156407 2.427634 2.495775 16 H 2.764470 2.616046 2.169864 2.495811 3.060325 6 7 8 9 10 6 C 0.000000 7 H 1.073282 0.000000 8 H 1.074588 1.824481 0.000000 9 C 3.760775 4.528074 3.955528 0.000000 10 H 3.845542 4.680106 3.742621 1.076824 0.000000 11 C 4.390218 4.922824 4.744507 1.315663 2.072377 12 H 4.922781 5.364467 5.164782 2.091113 2.415634 13 H 4.744668 5.165009 5.295160 2.092417 3.042140 14 C 3.612398 4.481463 3.937209 1.508312 2.196306 15 H 4.501325 5.441419 4.676478 2.130657 2.558324 16 H 3.988703 4.695145 4.548420 2.137880 3.073235 11 12 13 14 15 11 C 0.000000 12 H 1.073281 0.000000 13 H 1.074588 1.824482 0.000000 14 C 2.506163 3.486470 2.766363 0.000000 15 H 3.170771 4.079315 3.466641 1.086965 0.000000 16 H 2.634042 3.705020 2.445950 1.084944 1.751090 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 1.460171 -0.109860 0.468530 2 1 0 1.334101 -0.214613 1.532805 3 6 0 0.760736 1.074510 -0.150394 4 1 0 1.188636 1.991688 0.246062 5 1 0 0.918635 1.079003 -1.223777 6 6 0 2.186683 -0.986044 -0.191360 7 1 0 2.665172 -1.810694 0.301522 8 1 0 2.331671 -0.917290 -1.253900 9 6 0 -1.460098 -0.109917 -0.468512 10 1 0 -1.333852 -0.214868 -1.532747 11 6 0 -2.186817 -0.985909 0.191403 12 1 0 -2.665303 -1.810598 -0.301419 13 1 0 -2.331979 -0.916957 1.253905 14 6 0 -0.760664 1.074492 0.150336 15 1 0 -1.188568 1.991640 -0.246186 16 1 0 -0.918582 1.079056 1.223716 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448565 2.1863416 1.7837767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7342225245 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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 checkpoint file: C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\chair_opt_d.chk 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=4687201. SCF Done: E(RHF) = -231.691667019 A.U. after 1 cycles Convg = 0.5105D-09 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D+01 2.01D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.55D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 7.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-03 8.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.87D-06 5.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-08 3.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-10 2.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-12 1.62D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-15 9.56D-09. Inverted reduced A of dimension 293 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97731 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59896 -0.55353 -0.52381 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35712 0.36480 0.37663 Alpha virt. eigenvalues -- 0.38333 0.38903 0.44017 0.50065 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61876 0.84681 0.90493 0.93238 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09195 1.12179 1.12276 1.14995 Alpha virt. eigenvalues -- 1.19762 1.23008 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40326 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48702 1.62139 1.62822 1.65842 Alpha virt. eigenvalues -- 1.72964 1.76961 1.97846 2.18678 2.25563 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266741 0.398149 0.267091 -0.048819 -0.050527 0.549001 2 H 0.398149 0.461017 -0.041259 -0.000155 0.002267 -0.040200 3 C 0.267091 -0.041259 5.458608 0.387698 0.391221 -0.078355 4 H -0.048819 -0.000155 0.387698 0.503826 -0.023224 0.000534 5 H -0.050527 0.002267 0.391221 -0.023224 0.501009 0.001954 6 C 0.549001 -0.040200 -0.078355 0.000534 0.001954 5.187660 7 H -0.051143 -0.002164 0.002631 -0.000064 0.000056 0.396371 8 H -0.055073 0.002328 -0.001965 0.000080 0.002359 0.399981 9 C 0.001767 0.000186 -0.090275 0.003922 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000403 -0.000024 0.001945 0.000060 11 C 0.000695 0.000059 0.000848 -0.000049 0.000081 -0.000064 12 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 C -0.090285 -0.000403 0.248412 -0.045024 -0.041199 0.000848 15 H 0.003922 -0.000024 -0.045027 -0.001410 -0.001293 -0.000049 16 H -0.001258 0.001945 -0.041196 -0.001293 0.002908 0.000081 7 8 9 10 11 12 1 C -0.051143 -0.055073 0.001767 0.000186 0.000695 0.000006 2 H -0.002164 0.002328 0.000186 0.000019 0.000059 0.000001 3 C 0.002631 -0.001965 -0.090275 -0.000403 0.000848 -0.000071 4 H -0.000064 0.000080 0.003922 -0.000024 -0.000049 0.000001 5 H 0.000056 0.002359 -0.001258 0.001945 0.000081 0.000001 6 C 0.396371 0.399981 0.000696 0.000060 -0.000064 0.000004 7 H 0.467181 -0.021816 0.000006 0.000001 0.000004 0.000000 8 H -0.021816 0.472000 0.000027 0.000028 0.000000 0.000000 9 C 0.000006 0.000027 5.266731 0.398149 0.549003 -0.051143 10 H 0.000001 0.000028 0.398149 0.461016 -0.040200 -0.002164 11 C 0.000004 0.000000 0.549003 -0.040200 5.187661 0.396371 12 H 0.000000 0.000000 -0.051143 -0.002164 0.396371 0.467181 13 H 0.000000 0.000000 -0.055073 0.002328 0.399981 -0.021816 14 C -0.000071 0.000001 0.267090 -0.041259 -0.078356 0.002631 15 H 0.000001 0.000000 -0.048821 -0.000154 0.000533 -0.000064 16 H 0.000001 0.000004 -0.050528 0.002267 0.001954 0.000056 13 14 15 16 1 C 0.000027 -0.090285 0.003922 -0.001258 2 H 0.000028 -0.000403 -0.000024 0.001945 3 C 0.000001 0.248412 -0.045027 -0.041196 4 H 0.000000 -0.045024 -0.001410 -0.001293 5 H 0.000004 -0.041199 -0.001293 0.002908 6 C 0.000000 0.000848 -0.000049 0.000081 7 H 0.000000 -0.000071 0.000001 0.000001 8 H 0.000000 0.000001 0.000000 0.000004 9 C -0.055073 0.267090 -0.048821 -0.050528 10 H 0.002328 -0.041259 -0.000154 0.002267 11 C 0.399981 -0.078356 0.000533 0.001954 12 H -0.021816 0.002631 -0.000064 0.000056 13 H 0.471999 -0.001965 0.000080 0.002359 14 C -0.001965 5.458620 0.387695 0.391220 15 H 0.000080 0.387695 0.503833 -0.023224 16 H 0.002359 0.391220 -0.023224 0.501007 Mulliken atomic charges: 1 1 C -0.190480 2 H 0.218207 3 C -0.457959 4 H 0.224002 5 H 0.213696 6 C -0.418521 7 H 0.209007 8 H 0.202046 9 C -0.190478 10 H 0.218206 11 C -0.418524 12 H 0.209006 13 H 0.202046 14 C -0.457954 15 H 0.224003 16 H 0.213697 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027727 3 C -0.020261 6 C -0.007468 9 C 0.027728 11 C -0.007471 14 C -0.020254 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.012776 2 H 0.013574 3 C 0.101873 4 H -0.042522 5 H -0.020669 6 C -0.133334 7 H 0.032802 8 H 0.035502 9 C 0.012777 10 H 0.013576 11 C -0.133335 12 H 0.032801 13 H 0.035501 14 C 0.101876 15 H -0.042532 16 H -0.020668 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.026350 2 H 0.000000 3 C 0.038682 4 H 0.000000 5 H 0.000000 6 C -0.065030 7 H 0.000000 8 H 0.000000 9 C 0.026353 10 H 0.000000 11 C -0.065033 12 H 0.000000 13 H 0.000000 14 C 0.038677 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 735.8633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7345 YY= -38.3913 ZZ= -36.3673 XY= 0.0001 XZ= -0.6177 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9034 YY= 0.4397 ZZ= 2.4638 XY= 0.0001 XZ= -0.6177 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0021 YYY= 1.2395 ZZZ= 0.0002 XYY= 0.0007 XXY= -8.2197 XXZ= 0.0021 XZZ= 0.0005 YZZ= -0.8676 YYZ= -0.0005 XYZ= -0.3089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2444 YYYY= -250.2847 ZZZZ= -92.9502 XXXY= 0.0028 XXXZ= -8.4318 YYYX= -0.0005 YYYZ= 0.0005 ZZZX= -3.2454 ZZZY= 0.0015 XXYY= -136.6726 XXZZ= -121.0352 YYZZ= -59.6700 XXYZ= 0.0002 YYXZ= 3.8700 ZZXY= -0.0006 N-N= 2.187342225245D+02 E-N=-9.757193942203D+02 KE= 2.312791810030D+02 Exact polarizability: 54.739 0.000 59.713 -9.362 0.002 53.753 Approx polarizability: 40.414 0.000 50.330 -8.589 0.002 50.308 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0004 0.0005 1.2670 1.6171 1.8514 Low frequencies --- 63.6346 98.2493 113.3694 Diagonal vibrational polarizability: 4.0521090 2.1100806 0.7107071 Diagonal vibrational hyperpolarizability: 0.0670816 -89.3725069 -0.0146780 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 63.6346 98.2493 113.3694 Red. masses -- 2.4696 2.2027 2.1781 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0310 0.0255 0.0133 Raman Activ -- 17.1667 6.2223 4.3559 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 -0.12 -0.12 -0.02 0.13 0.07 0.00 2 1 -0.20 -0.26 -0.07 -0.37 -0.27 -0.07 0.27 0.25 0.04 3 6 0.00 -0.04 0.02 -0.02 -0.07 -0.03 -0.02 -0.07 -0.10 4 1 0.00 -0.06 0.09 0.05 -0.10 -0.02 0.00 0.01 -0.29 5 1 0.04 0.03 0.03 -0.01 -0.08 -0.03 -0.16 -0.22 -0.12 6 6 0.21 0.11 -0.03 0.13 0.03 0.05 0.11 0.00 0.07 7 1 0.21 0.08 -0.07 0.08 0.01 0.06 0.23 0.13 0.16 8 1 0.41 0.29 0.01 0.39 0.18 0.09 -0.03 -0.18 0.04 9 6 0.01 -0.08 0.03 -0.12 0.12 -0.02 -0.13 0.07 0.00 10 1 0.20 -0.26 0.07 -0.37 0.27 -0.07 -0.27 0.25 -0.04 11 6 -0.21 0.11 0.03 0.13 -0.03 0.05 -0.11 0.00 -0.07 12 1 -0.21 0.08 0.07 0.08 -0.01 0.06 -0.23 0.13 -0.16 13 1 -0.41 0.29 -0.01 0.39 -0.18 0.09 0.03 -0.18 -0.04 14 6 0.00 -0.04 -0.02 -0.02 0.07 -0.03 0.02 -0.07 0.10 15 1 0.00 -0.06 -0.09 0.05 0.10 -0.02 0.00 0.01 0.29 16 1 -0.04 0.03 -0.03 -0.01 0.08 -0.03 0.16 -0.22 0.12 4 5 6 A A A Frequencies -- 289.7883 386.6105 465.5217 Red. masses -- 2.1464 1.7106 2.1417 Frc consts -- 0.1062 0.1506 0.2735 IR Inten -- 0.0333 2.8053 0.4524 Raman Activ -- 3.3569 2.1916 5.1099 Depolar (P) -- 0.7404 0.7500 0.1286 Depolar (U) -- 0.8508 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.10 -0.03 0.06 -0.06 -0.07 -0.01 0.12 2 1 0.37 0.03 0.13 -0.27 -0.04 -0.10 -0.07 -0.03 0.11 3 6 0.03 -0.03 0.14 0.07 0.13 -0.01 -0.04 -0.10 -0.03 4 1 -0.10 -0.03 0.27 -0.06 0.09 0.22 0.02 -0.02 -0.28 5 1 0.21 0.08 0.16 0.17 0.33 0.01 -0.10 -0.37 -0.04 6 6 0.01 0.02 -0.06 -0.03 -0.02 0.04 -0.07 0.11 -0.03 7 1 0.17 0.04 -0.19 -0.30 -0.13 0.12 0.05 0.07 -0.23 8 1 -0.25 0.03 -0.10 0.24 0.02 0.08 -0.20 0.32 -0.03 9 6 -0.13 0.00 -0.10 -0.03 -0.06 -0.06 0.07 -0.01 -0.12 10 1 -0.37 0.03 -0.13 -0.27 0.04 -0.10 0.07 -0.03 -0.11 11 6 -0.01 0.02 0.06 -0.03 0.02 0.04 0.07 0.11 0.03 12 1 -0.17 0.04 0.19 -0.30 0.13 0.12 -0.05 0.07 0.23 13 1 0.25 0.03 0.10 0.24 -0.02 0.08 0.20 0.31 0.03 14 6 -0.03 -0.03 -0.14 0.07 -0.13 -0.01 0.04 -0.10 0.03 15 1 0.10 -0.03 -0.27 -0.06 -0.09 0.22 -0.02 -0.02 0.28 16 1 -0.21 0.08 -0.16 0.17 -0.33 0.01 0.10 -0.37 0.04 7 8 9 A A A Frequencies -- 483.6691 683.0696 729.2916 Red. masses -- 2.0143 1.4803 1.4004 Frc consts -- 0.2776 0.4070 0.4388 IR Inten -- 0.2440 8.0824 17.3788 Raman Activ -- 5.1350 22.6578 0.3664 Depolar (P) -- 0.7500 0.7078 0.7500 Depolar (U) -- 0.8571 0.8289 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.11 -0.12 -0.04 -0.05 0.09 0.03 0.00 2 1 -0.19 -0.09 0.08 0.14 0.16 0.00 -0.08 -0.16 -0.04 3 6 0.12 -0.01 -0.05 -0.05 -0.02 0.01 -0.07 0.01 0.04 4 1 0.12 0.06 -0.22 0.02 -0.12 0.17 -0.05 0.13 -0.26 5 1 0.14 -0.24 -0.04 0.00 0.13 0.02 -0.28 -0.21 0.00 6 6 -0.08 0.10 -0.03 0.00 0.03 0.01 0.02 -0.04 -0.01 7 1 -0.18 -0.09 -0.26 0.38 0.33 0.14 -0.32 -0.25 -0.03 8 1 -0.05 0.39 0.00 -0.24 -0.21 -0.04 0.26 0.06 0.03 9 6 -0.02 -0.02 0.11 0.12 -0.04 0.05 0.09 -0.03 0.00 10 1 -0.19 0.09 0.08 -0.14 0.16 0.00 -0.08 0.16 -0.04 11 6 -0.08 -0.10 -0.03 0.00 0.03 -0.01 0.02 0.04 -0.01 12 1 -0.18 0.09 -0.26 -0.38 0.33 -0.14 -0.32 0.25 -0.03 13 1 -0.05 -0.39 0.00 0.24 -0.21 0.04 0.26 -0.06 0.03 14 6 0.12 0.01 -0.05 0.05 -0.02 -0.01 -0.07 -0.01 0.04 15 1 0.12 -0.06 -0.22 -0.02 -0.12 -0.17 -0.05 -0.13 -0.26 16 1 0.14 0.24 -0.04 0.00 0.13 -0.02 -0.28 0.21 0.00 10 11 12 A A A Frequencies -- 878.1418 928.9776 1050.9358 Red. masses -- 2.3742 1.9778 1.3513 Frc consts -- 1.0787 1.0056 0.8793 IR Inten -- 0.1835 0.4106 2.9395 Raman Activ -- 15.7757 2.9072 2.2334 Depolar (P) -- 0.2009 0.7500 0.2650 Depolar (U) -- 0.3345 0.8571 0.4190 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.07 0.06 -0.06 0.10 -0.01 0.00 -0.01 2 1 -0.10 0.05 -0.09 -0.02 -0.02 0.10 0.15 -0.24 -0.01 3 6 -0.08 -0.17 0.03 -0.09 0.05 -0.11 -0.04 0.03 0.10 4 1 -0.38 -0.13 0.27 -0.33 0.04 0.18 0.04 0.12 -0.22 5 1 0.02 0.12 0.05 0.21 0.24 -0.06 -0.06 -0.33 0.10 6 6 -0.04 0.06 0.00 0.04 -0.06 0.02 -0.01 0.02 -0.05 7 1 -0.33 -0.02 0.15 0.09 -0.22 -0.29 -0.10 0.15 0.27 8 1 0.17 -0.02 0.03 -0.11 0.21 0.01 0.19 -0.27 -0.03 9 6 -0.02 0.12 0.07 0.06 0.06 0.10 0.01 0.00 0.01 10 1 0.10 0.05 0.09 -0.02 0.02 0.09 -0.15 -0.24 0.01 11 6 0.04 0.06 0.00 0.04 0.06 0.02 0.01 0.02 0.05 12 1 0.33 -0.02 -0.15 0.09 0.22 -0.29 0.10 0.15 -0.27 13 1 -0.17 -0.02 -0.03 -0.11 -0.21 0.01 -0.19 -0.27 0.03 14 6 0.08 -0.17 -0.03 -0.09 -0.05 -0.11 0.04 0.03 -0.10 15 1 0.38 -0.13 -0.27 -0.33 -0.04 0.18 -0.04 0.12 0.22 16 1 -0.02 0.12 -0.05 0.21 -0.24 -0.06 0.06 -0.33 -0.10 13 14 15 A A A Frequencies -- 1072.4973 1077.2610 1108.3199 Red. masses -- 1.8485 3.0852 1.2250 Frc consts -- 1.2528 2.1095 0.8866 IR Inten -- 13.2418 0.5975 100.8353 Raman Activ -- 1.3659 13.0361 0.4313 Depolar (P) -- 0.7500 0.6605 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.02 -0.03 0.04 -0.05 0.01 0.01 0.00 2 1 -0.05 -0.09 0.01 0.02 0.09 -0.05 0.21 0.17 0.04 3 6 0.03 0.17 0.02 0.27 -0.09 -0.02 -0.01 -0.03 0.00 4 1 0.02 0.30 -0.30 0.35 -0.14 0.02 -0.01 -0.05 0.06 5 1 -0.22 -0.12 -0.03 0.37 -0.17 -0.01 0.02 0.02 0.00 6 6 -0.01 -0.06 0.00 -0.05 0.06 -0.02 -0.08 -0.05 -0.01 7 1 0.42 0.17 -0.03 -0.06 0.19 0.20 0.19 0.14 0.04 8 1 -0.03 0.02 0.00 0.10 -0.06 0.00 0.48 0.34 0.09 9 6 -0.04 0.06 0.02 0.03 0.04 0.05 0.01 -0.01 0.00 10 1 -0.05 0.09 0.01 -0.02 0.09 0.05 0.21 -0.17 0.04 11 6 -0.01 0.06 0.00 0.05 0.06 0.02 -0.08 0.05 -0.01 12 1 0.42 -0.17 -0.03 0.06 0.19 -0.20 0.19 -0.14 0.04 13 1 -0.03 -0.02 0.00 -0.10 -0.06 0.00 0.48 -0.34 0.09 14 6 0.03 -0.17 0.02 -0.27 -0.09 0.02 -0.01 0.03 0.00 15 1 0.02 -0.30 -0.30 -0.35 -0.14 -0.02 -0.01 0.05 0.06 16 1 -0.22 0.12 -0.03 -0.37 -0.17 0.01 0.02 -0.02 0.00 16 17 18 A A A Frequencies -- 1110.6776 1158.9380 1163.0595 Red. masses -- 1.2526 1.2155 1.1877 Frc consts -- 0.9104 0.9619 0.9466 IR Inten -- 43.0604 0.9487 0.6520 Raman Activ -- 2.8441 0.2458 8.5826 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.05 -0.02 -0.04 -0.06 -0.04 -0.01 2 1 -0.16 -0.12 -0.03 0.14 0.40 0.02 0.46 0.31 0.09 3 6 0.01 0.00 0.00 0.02 0.02 0.02 -0.01 0.01 0.01 4 1 0.04 -0.01 -0.01 0.17 -0.04 -0.02 0.07 -0.04 0.02 5 1 0.03 -0.01 0.00 -0.28 0.08 -0.03 -0.04 -0.02 0.00 6 6 0.08 0.06 0.01 0.04 -0.01 0.05 0.04 0.03 0.01 7 1 -0.29 -0.18 -0.04 -0.10 -0.25 -0.24 -0.32 -0.21 -0.05 8 1 -0.46 -0.33 -0.09 -0.11 0.23 0.04 0.13 0.08 0.02 9 6 0.01 0.00 0.00 -0.05 0.02 -0.04 0.06 -0.04 0.01 10 1 0.16 -0.12 0.03 0.14 -0.40 0.02 -0.46 0.31 -0.09 11 6 -0.08 0.06 -0.01 0.04 0.01 0.05 -0.04 0.03 -0.01 12 1 0.29 -0.18 0.04 -0.10 0.25 -0.24 0.32 -0.21 0.05 13 1 0.46 -0.33 0.09 -0.11 -0.23 0.04 -0.13 0.08 -0.02 14 6 -0.01 0.00 0.00 0.02 -0.02 0.02 0.01 0.01 -0.01 15 1 -0.04 -0.01 0.01 0.17 0.04 -0.02 -0.07 -0.04 -0.02 16 1 -0.03 -0.01 0.00 -0.28 -0.08 -0.03 0.04 -0.02 0.00 19 20 21 A A A Frequencies -- 1180.9985 1306.2787 1376.3012 Red. masses -- 1.3551 1.9527 1.1609 Frc consts -- 1.1136 1.9632 1.2956 IR Inten -- 6.9640 0.0134 0.5831 Raman Activ -- 1.6318 1.7008 21.3706 Depolar (P) -- 0.7500 0.5997 0.3740 Depolar (U) -- 0.8571 0.7498 0.5444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.03 -0.02 0.06 -0.11 0.05 0.02 0.01 2 1 0.49 0.03 0.11 -0.18 0.27 -0.11 -0.04 -0.05 -0.01 3 6 0.00 0.05 -0.01 0.01 -0.01 0.14 -0.06 0.00 0.02 4 1 -0.11 0.11 -0.05 0.10 0.06 -0.14 0.58 -0.34 0.10 5 1 0.17 -0.11 0.01 -0.07 -0.30 0.12 -0.12 0.06 0.01 6 6 0.03 0.04 -0.03 0.03 -0.05 0.05 -0.02 0.01 0.00 7 1 -0.30 -0.06 0.12 0.16 -0.15 -0.25 -0.05 0.00 0.03 8 1 0.18 -0.15 -0.02 -0.18 0.23 0.03 0.02 0.04 0.01 9 6 -0.06 0.07 0.03 0.02 0.06 0.11 -0.05 0.02 -0.01 10 1 0.49 -0.03 0.11 0.18 0.27 0.11 0.04 -0.05 0.01 11 6 0.03 -0.04 -0.03 -0.03 -0.05 -0.05 0.02 0.01 0.00 12 1 -0.30 0.06 0.12 -0.16 -0.15 0.25 0.05 0.00 -0.03 13 1 0.18 0.15 -0.02 0.18 0.23 -0.03 -0.02 0.04 -0.01 14 6 0.00 -0.05 -0.01 -0.01 -0.01 -0.14 0.06 0.00 -0.02 15 1 -0.11 -0.11 -0.05 -0.10 0.06 0.14 -0.58 -0.34 -0.10 16 1 0.17 0.11 0.01 0.07 -0.30 -0.12 0.12 0.06 -0.01 22 23 24 A A A Frequencies -- 1386.9960 1464.0308 1465.1713 Red. masses -- 1.3261 1.2618 1.2491 Frc consts -- 1.5031 1.5934 1.5798 IR Inten -- 0.6773 0.0427 1.3033 Raman Activ -- 11.2527 21.4554 25.8934 Depolar (P) -- 0.7500 0.3112 0.7500 Depolar (U) -- 0.8571 0.4747 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.07 -0.01 0.00 0.06 -0.01 -0.01 0.06 2 1 0.01 -0.09 0.07 -0.34 0.47 0.07 -0.35 0.49 0.07 3 6 0.02 0.01 -0.06 -0.03 0.01 0.00 0.01 -0.01 0.02 4 1 0.20 -0.13 0.06 0.04 -0.02 0.00 -0.13 0.06 0.01 5 1 -0.45 0.36 -0.13 0.19 -0.08 0.03 -0.01 -0.05 0.02 6 6 -0.02 0.04 -0.03 0.02 -0.02 -0.08 0.02 -0.01 -0.08 7 1 -0.10 0.10 0.16 0.00 -0.01 -0.03 0.00 0.01 -0.01 8 1 0.07 -0.09 -0.01 0.19 -0.25 -0.07 0.17 -0.24 -0.08 9 6 0.03 0.04 0.07 0.01 0.00 -0.06 -0.01 0.01 0.06 10 1 0.01 0.09 0.07 0.34 0.47 -0.07 -0.35 -0.49 0.07 11 6 -0.02 -0.04 -0.03 -0.02 -0.02 0.08 0.02 0.01 -0.08 12 1 -0.10 -0.10 0.16 0.00 -0.01 0.03 0.00 -0.01 -0.01 13 1 0.07 0.09 -0.01 -0.19 -0.25 0.07 0.17 0.24 -0.08 14 6 0.02 -0.01 -0.06 0.03 0.01 0.00 0.01 0.01 0.02 15 1 0.20 0.13 0.06 -0.04 -0.02 0.00 -0.13 -0.06 0.01 16 1 -0.45 -0.36 -0.13 -0.19 -0.08 -0.03 -0.01 0.05 0.02 25 26 27 A A A Frequencies -- 1484.1440 1511.5013 1614.3769 Red. masses -- 1.2420 1.3229 1.1717 Frc consts -- 1.6118 1.7807 1.7992 IR Inten -- 1.0467 1.4553 2.2883 Raman Activ -- 6.8547 3.4848 11.0890 Depolar (P) -- 0.4929 0.7500 0.1589 Depolar (U) -- 0.6603 0.8571 0.2742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 0.01 0.02 0.03 0.04 -0.06 -0.02 2 1 0.13 -0.15 -0.03 -0.06 0.04 0.03 -0.10 0.16 -0.02 3 6 -0.07 0.02 -0.05 -0.08 0.08 -0.01 -0.02 0.00 0.01 4 1 0.04 -0.06 0.01 0.57 -0.24 0.04 0.01 0.07 -0.17 5 1 0.62 -0.20 0.05 0.24 -0.12 0.03 0.16 0.09 0.03 6 6 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.02 7 1 0.04 -0.06 -0.09 0.02 -0.04 -0.06 -0.18 0.15 0.40 8 1 -0.01 0.04 0.02 0.09 -0.09 -0.01 -0.23 0.34 -0.01 9 6 0.01 0.03 0.03 0.01 -0.02 0.03 -0.04 -0.06 0.02 10 1 -0.13 -0.15 0.03 -0.06 -0.04 0.03 0.10 0.16 0.02 11 6 0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.02 12 1 -0.04 -0.06 0.09 0.02 0.04 -0.06 0.18 0.15 -0.40 13 1 0.01 0.04 -0.02 0.09 0.09 -0.01 0.23 0.34 0.01 14 6 0.07 0.02 0.05 -0.08 -0.08 -0.01 0.02 0.00 -0.01 15 1 -0.04 -0.06 -0.01 0.57 0.24 0.04 -0.01 0.07 0.17 16 1 -0.62 -0.20 -0.05 0.24 0.12 0.03 -0.16 0.09 -0.03 28 29 30 A A A Frequencies -- 1617.6690 1645.5752 1650.0028 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0663 15.8081 1.3088 Raman Activ -- 16.5086 17.8265 12.1447 Depolar (P) -- 0.7500 0.7500 0.6453 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.02 0.01 0.00 0.00 -0.02 0.01 0.00 2 1 -0.11 0.18 -0.02 0.00 -0.02 -0.01 0.05 -0.04 0.00 3 6 -0.02 0.02 0.01 0.02 0.04 -0.03 -0.01 -0.05 0.03 4 1 0.03 0.02 -0.05 -0.11 -0.13 0.46 0.12 0.11 -0.44 5 1 0.11 -0.05 0.02 -0.21 -0.45 -0.05 0.14 0.46 0.04 6 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 7 1 -0.19 0.16 0.43 -0.01 0.01 0.02 0.05 -0.05 -0.13 8 1 -0.24 0.36 -0.02 -0.02 0.02 0.00 0.08 -0.10 0.01 9 6 0.05 0.07 -0.02 0.01 0.00 0.00 0.02 0.01 0.00 10 1 -0.11 -0.18 -0.02 0.00 0.02 -0.01 -0.05 -0.04 0.00 11 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 12 1 -0.19 -0.16 0.43 -0.01 -0.01 0.02 -0.05 -0.05 0.13 13 1 -0.24 -0.36 -0.02 -0.02 -0.02 0.00 -0.08 -0.10 -0.01 14 6 -0.02 -0.02 0.01 0.02 -0.04 -0.03 0.01 -0.05 -0.03 15 1 0.03 -0.02 -0.05 -0.11 0.13 0.47 -0.12 0.11 0.44 16 1 0.11 0.05 0.02 -0.21 0.45 -0.05 -0.14 0.46 -0.04 31 32 33 A A A Frequencies -- 1858.1377 1858.6402 3184.2496 Red. masses -- 4.0305 4.0961 1.0616 Frc consts -- 8.1992 8.3370 6.3423 IR Inten -- 8.7266 6.5706 15.8724 Raman Activ -- 12.3803 31.8303 44.2409 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.20 0.10 -0.16 0.20 0.10 0.00 0.00 0.00 2 1 0.13 -0.23 0.13 0.13 -0.22 0.13 0.00 0.00 0.00 3 6 0.02 -0.02 -0.01 0.02 -0.03 -0.01 -0.02 -0.04 0.00 4 1 0.05 -0.06 0.05 0.06 -0.06 0.02 0.24 0.54 0.24 5 1 -0.09 0.08 -0.02 -0.06 0.10 -0.01 0.04 -0.01 -0.30 6 6 0.14 -0.17 -0.12 0.14 -0.17 -0.12 0.00 0.00 0.00 7 1 -0.03 -0.04 0.33 -0.03 -0.05 0.33 0.00 0.00 0.00 8 1 -0.17 0.29 -0.17 -0.17 0.29 -0.17 0.00 0.00 0.01 9 6 -0.15 -0.20 0.10 0.16 0.20 -0.10 0.00 0.00 0.00 10 1 0.13 0.23 0.13 -0.13 -0.22 -0.13 0.00 0.00 0.00 11 6 0.14 0.17 -0.12 -0.14 -0.17 0.12 0.00 0.00 0.00 12 1 -0.03 0.04 0.33 0.03 -0.05 -0.33 0.00 0.00 0.00 13 1 -0.17 -0.29 -0.17 0.17 0.29 0.17 0.00 0.00 0.01 14 6 0.02 0.02 -0.01 -0.02 -0.03 0.01 -0.02 0.04 0.00 15 1 0.05 0.06 0.05 -0.06 -0.06 -0.02 0.24 -0.54 0.24 16 1 -0.09 -0.07 -0.02 0.06 0.10 0.01 0.04 0.01 -0.30 34 35 36 A A A Frequencies -- 3197.8639 3224.9171 3241.3052 Red. masses -- 1.0594 1.1019 1.0987 Frc consts -- 6.3834 6.7523 6.8006 IR Inten -- 51.7931 7.0245 27.2795 Raman Activ -- 185.4045 103.8788 24.4966 Depolar (P) -- 0.0850 0.7469 0.7500 Depolar (U) -- 0.1568 0.8551 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.01 -0.01 0.00 0.06 0.02 0.01 -0.11 3 6 0.02 0.04 -0.02 0.01 0.03 0.06 0.00 -0.02 -0.06 4 1 -0.22 -0.49 -0.22 -0.16 -0.34 -0.14 0.12 0.24 0.10 5 1 -0.05 0.01 0.40 0.08 0.00 -0.57 -0.09 0.00 0.63 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 -0.01 0.01 0.00 -0.06 0.02 -0.01 -0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 14 6 -0.02 0.04 0.02 -0.01 0.03 -0.06 0.00 0.02 -0.06 15 1 0.22 -0.49 0.22 0.16 -0.34 0.14 0.12 -0.24 0.10 16 1 0.05 0.01 -0.40 -0.08 0.00 0.57 -0.09 0.00 0.63 37 38 39 A A A Frequencies -- 3303.2122 3304.9140 3316.4856 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0333 IR Inten -- 2.0903 37.2302 6.3988 Raman Activ -- 21.0967 20.7711 6.3408 Depolar (P) -- 0.5714 0.7500 0.7489 Depolar (U) -- 0.7273 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.00 0.01 -0.04 0.01 0.00 -0.04 2 1 -0.06 -0.05 0.53 -0.06 -0.05 0.50 -0.05 -0.04 0.45 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.01 0.03 0.01 0.01 0.03 0.01 0.01 0.03 0.01 5 1 0.00 0.00 0.04 -0.01 0.00 0.09 -0.01 0.00 0.05 6 6 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.02 0.02 0.03 7 1 -0.15 0.26 -0.16 -0.16 0.28 -0.17 0.11 -0.20 0.13 8 1 -0.04 -0.02 0.29 -0.04 -0.02 0.31 0.06 0.03 -0.46 9 6 0.00 0.01 0.04 0.00 -0.01 -0.04 0.01 0.00 -0.04 10 1 0.06 -0.05 -0.53 -0.06 0.05 0.50 -0.05 0.04 0.45 11 6 -0.02 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.03 12 1 0.15 0.26 0.16 -0.16 -0.28 -0.17 0.11 0.20 0.12 13 1 0.04 -0.02 -0.29 -0.04 0.02 0.31 0.06 -0.03 -0.46 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.01 -0.03 0.01 16 1 0.00 0.00 -0.04 -0.01 0.00 0.09 -0.01 0.00 0.05 40 41 42 A A A Frequencies -- 3316.5973 3385.5193 3385.9023 Red. masses -- 1.0836 1.1139 1.1138 Frc consts -- 7.0224 7.5219 7.5233 IR Inten -- 2.6015 9.9698 32.0190 Raman Activ -- 224.2446 78.1341 48.4205 Depolar (P) -- 0.1378 0.5337 0.7500 Depolar (U) -- 0.2423 0.6960 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 2 1 -0.05 -0.04 0.42 0.01 0.01 -0.12 -0.02 -0.01 0.12 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 6 6 -0.02 0.02 0.03 0.02 -0.04 0.05 -0.02 0.04 -0.05 7 1 0.12 -0.21 0.13 -0.25 0.43 -0.25 0.24 -0.42 0.25 8 1 0.06 0.03 -0.47 0.06 0.02 -0.42 -0.06 -0.02 0.42 9 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.05 -0.04 -0.43 -0.01 0.01 0.11 -0.02 0.01 0.12 11 6 0.02 0.02 -0.03 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 12 1 -0.12 -0.22 -0.14 0.25 0.42 0.25 0.25 0.42 0.25 13 1 -0.06 0.03 0.48 -0.06 0.02 0.42 -0.06 0.02 0.42 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.14905 825.461681011.75285 X 0.99996 0.00000 -0.00922 Y 0.00000 1.00000 0.00001 Z 0.00922 -0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27571 0.10493 0.08561 Rotational constants (GHZ): 5.74486 2.18634 1.78378 Zero-point vibrational energy 401603.1 (Joules/Mol) 95.98545 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.56 141.36 163.11 416.94 556.25 (Kelvin) 669.78 695.89 982.78 1049.29 1263.45 1336.59 1512.06 1543.08 1549.94 1594.62 1598.02 1667.45 1673.38 1699.19 1879.44 1980.19 1995.58 2106.41 2108.05 2135.35 2174.71 2322.73 2327.46 2367.61 2373.98 2673.44 2674.17 4581.42 4601.01 4639.93 4663.51 4752.58 4755.03 4771.68 4771.84 4871.00 4871.55 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.121536 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.570131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 82.674 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.064 Vibrational 98.544 17.367 16.480 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.489 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.125201D-55 -55.902393 -128.720018 Total V=0 0.285331D+15 14.455349 33.284672 Vib (Bot) 0.233620D-68 -68.631491 -158.029847 Vib (Bot) 1 0.324372D+01 0.511044 1.176721 Vib (Bot) 2 0.208955D+01 0.320052 0.736948 Vib (Bot) 3 0.180528D+01 0.256544 0.590713 Vib (Bot) 4 0.659983D+00 -0.180467 -0.415541 Vib (Bot) 5 0.465495D+00 -0.332085 -0.764653 Vib (Bot) 6 0.363698D+00 -0.439259 -1.011432 Vib (Bot) 7 0.344697D+00 -0.462562 -1.065088 Vib (V=0) 0.532417D+02 1.726252 3.974843 Vib (V=0) 1 0.378203D+01 0.577725 1.330261 Vib (V=0) 2 0.264854D+01 0.423006 0.974007 Vib (V=0) 3 0.237324D+01 0.375341 0.864255 Vib (V=0) 4 0.132800D+01 0.123197 0.283671 Vib (V=0) 5 0.118314D+01 0.073038 0.168175 Vib (V=0) 6 0.111828D+01 0.048552 0.111796 Vib (V=0) 7 0.110730D+01 0.044266 0.101927 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183358D+06 5.263300 12.119196 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002830 -0.000003220 0.000013145 2 1 -0.000000237 -0.000001452 -0.000000610 3 6 0.000003933 -0.000001865 -0.000005443 4 1 0.000003756 -0.000001852 0.000001774 5 1 -0.000000533 -0.000000127 -0.000000659 6 6 0.000007118 0.000009906 -0.000008167 7 1 -0.000000469 -0.000001948 0.000000032 8 1 -0.000003343 -0.000003730 0.000001360 9 6 -0.000006782 -0.000004037 -0.000011723 10 1 0.000000764 -0.000000868 0.000000579 11 6 -0.000007272 0.000008447 0.000007510 12 1 0.000001240 -0.000001554 0.000000109 13 1 0.000003272 -0.000004151 -0.000001602 14 6 -0.000002020 0.000007731 0.000005905 15 1 -0.000001461 -0.000001661 -0.000002699 16 1 -0.000000795 0.000000381 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013145 RMS 0.000004651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007063 RMS 0.000002604 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00022 0.00086 0.00391 0.01517 0.01638 Eigenvalues --- 0.02138 0.02162 0.02809 0.03647 0.04534 Eigenvalues --- 0.04658 0.04705 0.05940 0.07254 0.08316 Eigenvalues --- 0.08945 0.10261 0.10540 0.11365 0.11895 Eigenvalues --- 0.13029 0.13817 0.14025 0.15662 0.16057 Eigenvalues --- 0.18065 0.21069 0.22481 0.28487 0.30971 Eigenvalues --- 0.33984 0.35404 0.36445 0.37203 0.37292 Eigenvalues --- 0.37959 0.38615 0.39010 0.39223 0.41155 Eigenvalues --- 0.61510 0.719801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 71.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022307 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85030 0.00000 0.00000 -0.00002 -0.00002 2.85028 R3 2.48625 -0.00001 0.00000 -0.00001 -0.00001 2.48623 R4 7.10718 0.00000 0.00000 -0.00049 -0.00049 7.10669 R5 7.47544 0.00001 0.00000 -0.00010 -0.00010 7.47534 R6 4.79411 0.00000 0.00000 -0.00011 -0.00011 4.79400 R7 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R8 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R9 4.79416 0.00000 0.00000 -0.00016 -0.00016 4.79400 R10 2.93066 0.00000 0.00000 -0.00003 -0.00003 2.93062 R11 4.07502 0.00000 0.00000 0.00001 0.00001 4.07503 R12 4.10045 0.00000 0.00000 -0.00004 -0.00004 4.10041 R13 4.07506 -0.00001 0.00000 -0.00003 -0.00003 4.07503 R14 4.10042 0.00000 0.00000 -0.00001 -0.00001 4.10041 R15 2.02821 0.00000 0.00000 0.00001 0.00001 2.02821 R16 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R17 7.10683 0.00000 0.00000 -0.00015 -0.00015 7.10669 R18 8.29631 0.00000 0.00000 -0.00002 -0.00002 8.29629 R19 9.30271 0.00000 0.00000 -0.00023 -0.00023 9.30248 R20 8.96612 0.00000 0.00000 0.00034 0.00034 8.96646 R21 9.30279 0.00000 0.00000 -0.00031 -0.00031 9.30248 R22 7.47487 0.00001 0.00000 0.00048 0.00048 7.47534 R23 8.96582 0.00000 0.00000 0.00064 0.00064 8.96646 R24 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R25 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R26 2.85030 0.00000 0.00000 -0.00001 -0.00001 2.85028 R27 2.02821 0.00000 0.00000 0.00001 0.00001 2.02821 R28 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R29 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05405 R30 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 A1 2.01270 0.00000 0.00000 -0.00001 -0.00001 2.01268 A2 2.08930 0.00000 0.00000 -0.00004 -0.00004 2.08927 A3 2.18119 0.00001 0.00000 0.00005 0.00005 2.18124 A4 1.90748 0.00000 0.00000 0.00003 0.00003 1.90751 A5 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A6 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A7 2.12650 0.00000 0.00000 -0.00002 -0.00002 2.12648 A8 2.12685 0.00000 0.00000 0.00005 0.00005 2.12690 A9 2.02984 0.00000 0.00000 -0.00003 -0.00003 2.02981 A10 2.08930 0.00000 0.00000 -0.00004 -0.00004 2.08927 A11 2.01270 0.00000 0.00000 -0.00002 -0.00002 2.01268 A12 2.18118 0.00001 0.00000 0.00006 0.00006 2.18124 A13 2.12650 0.00000 0.00000 -0.00002 -0.00002 2.12648 A14 2.12685 0.00000 0.00000 0.00005 0.00005 2.12690 A15 2.02984 0.00000 0.00000 -0.00003 -0.00003 2.02981 A16 1.90747 0.00000 0.00000 0.00004 0.00004 1.90751 A17 1.91955 0.00000 0.00000 0.00001 0.00001 1.91956 A18 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 D1 1.11756 0.00000 0.00000 0.00029 0.00029 1.11785 D2 -3.11057 0.00000 0.00000 0.00031 0.00031 -3.11027 D3 -2.02328 0.00000 0.00000 0.00029 0.00029 -2.02299 D4 0.03177 0.00000 0.00000 0.00030 0.00030 0.03207 D5 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00195 D6 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D7 3.13885 0.00000 0.00000 0.00001 0.00001 3.13886 D8 -0.00574 0.00000 0.00000 0.00001 0.00001 -0.00573 D9 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D10 3.13663 0.00000 0.00000 0.00001 0.00001 3.13664 D11 3.13884 0.00000 0.00000 0.00002 0.00002 3.13886 D12 -0.00576 0.00000 0.00000 0.00003 0.00003 -0.00573 D13 1.11778 0.00000 0.00000 0.00007 0.00007 1.11785 D14 -3.11036 0.00000 0.00000 0.00010 0.00010 -3.11027 D15 -2.02304 0.00000 0.00000 0.00005 0.00005 -2.02299 D16 0.03199 0.00000 0.00000 0.00008 0.00008 0.03207 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000879 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-4.144871D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(1,11) 3.761 -DE/DX = 0.0 ! ! R5 R(1,13) 3.9558 -DE/DX = 0.0 ! ! R6 R(1,14) 2.5369 -DE/DX = 0.0 ! ! R7 R(3,4) 1.087 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R9 R(3,9) 2.537 -DE/DX = 0.0 ! ! R10 R(3,14) 1.5508 -DE/DX = 0.0 ! ! R11 R(3,15) 2.1564 -DE/DX = 0.0 ! ! R12 R(3,16) 2.1699 -DE/DX = 0.0 ! ! R13 R(4,14) 2.1564 -DE/DX = 0.0 ! ! R14 R(5,14) 2.1699 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R17 R(6,9) 3.7608 -DE/DX = 0.0 ! ! R18 R(6,11) 4.3902 -DE/DX = 0.0 ! ! R19 R(6,12) 4.9228 -DE/DX = 0.0 ! ! R20 R(6,13) 4.7447 -DE/DX = 0.0 ! ! R21 R(7,11) 4.9228 -DE/DX = 0.0 ! ! R22 R(8,9) 3.9555 -DE/DX = 0.0 ! ! R23 R(8,11) 4.7445 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R26 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R27 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R28 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R29 R(14,15) 1.087 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3189 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7083 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9728 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2905 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9825 -DE/DX = 0.0 ! ! A6 A(4,3,5) 107.4614 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.8393 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.8594 -DE/DX = 0.0 ! ! A9 A(7,6,8) 116.3011 -DE/DX = 0.0 ! ! A10 A(10,9,11) 119.7083 -DE/DX = 0.0 ! ! A11 A(10,9,14) 115.3193 -DE/DX = 0.0 ! ! A12 A(11,9,14) 124.9724 -DE/DX = 0.0 ! ! A13 A(9,11,12) 121.8393 -DE/DX = 0.0 ! ! A14 A(9,11,13) 121.8593 -DE/DX = 0.0 ! ! A15 A(12,11,13) 116.3012 -DE/DX = 0.0 ! ! A16 A(9,14,15) 109.2899 -DE/DX = 0.0 ! ! A17 A(9,14,16) 109.9821 -DE/DX = 0.0 ! ! A18 A(15,14,16) 107.4612 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0315 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2228 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -115.9253 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 1.8204 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.1123 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 179.716 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 179.8428 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.329 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -0.1121 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 179.7156 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 179.8423 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -0.33 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 64.0443 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -178.2107 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -115.9119 -DE/DX = 0.0 ! ! 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00712,-0.00000991,0.00000817,0.00000047,0.00000195,-0.00000003,0.00000 334,0.00000373,-0.00000136,0.00000678,0.00000404,0.00001172,-0.0000007 6,0.00000087,-0.00000058,0.00000727,-0.00000845,-0.00000751,-0.0000012 4,0.00000155,-0.00000011,-0.00000327,0.00000415,0.00000160,0.00000202, -0.00000773,-0.00000590,0.00000146,0.00000166,0.00000270,0.00000079,-0 .00000038,-0.00000049|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 12 17:16:27 2010.